# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_wai220cult
_database_code_depnum_ccdc_archive 'CCDC 2072948'
loop_
_audit_author_name
_audit_author_address
'Herman H.-Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2018-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H52 Cl3 Hg Ir2 N, C H2 Cl2'
_chemical_formula_sum            'C42 H54 Cl5 Hg Ir2 N'
_chemical_formula_weight         1335.10
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 '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'

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

_cell_length_a                   11.4169(5)
_cell_length_b                   11.6904(5)
_cell_length_c                   16.8087(7)
_cell_angle_alpha                70.906(4)
_cell_angle_beta                 79.811(3)
_cell_angle_gamma                88.663(3)
_cell_volume                     2085.12(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.8160
_cell_measurement_theta_min      3.9230
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    21.753
_exptl_absorpt_correction_T_max  0.93985
_exptl_absorpt_correction_T_min  0.93985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11532
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         4.004
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980

# start Validation Reply Form
_vrf_PLAT213_wai220cult          
;
PROBLEM: Atom Ir1             has ADP max/min Ratio .....        8.0 prolat
RESPONSE: The thermal ellipsoids of the overall metal complex were very small which 
probably due to the relatively low temperature used in the data collection with extremely 
heavy atoms present (Hg and Ir here) and their positions are very fixed.  Actually 
N.P.Ds across the whole molecule and restrains 'ISOR' has been applied to improve the 
situation.  
;
# end Validation Reply Form


_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 137.00   1.00    3.00    --  106.99 -61.00-150.00  101
  2  ω    -91.00  -2.00   1.00    2.00    --  -40.57 125.00 150.00   89
  3  ω    -67.00  33.00   1.00    2.00    --  -40.57  37.00 120.00  100
  4  ω   -117.00 -14.00   1.00    2.00    --  -40.57 -37.00 -60.00  103
  5  ω     36.00  99.00   1.00    3.00    --  106.99 -94.00-150.00   63
  6  ω     82.00 150.00   1.00    3.00    --  106.99  30.00 150.00   68
  7  ω     32.00 125.00   1.00    3.00    --  106.99 -30.00 -60.00   93
  8  ω     78.00 107.00   1.00    3.00    --  106.99-125.00   0.00   29
  9  ω     40.00  66.00   1.00    3.00    --  106.99-125.00   0.00   26
 10  ω     54.00 117.00   1.00    3.00    --  106.99-125.00  90.00   63
 11  ω     33.00 120.00   1.00    3.00    --  106.99 -61.00  60.00   87
 12  ω     26.00 166.00   1.00    3.00    --  106.99 -15.00 120.00  140
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0961108000
_diffrn_orient_matrix_UB_12      -0.0317426000
_diffrn_orient_matrix_UB_13      0.0815099000
_diffrn_orient_matrix_UB_21      0.0749883000
_diffrn_orient_matrix_UB_22      0.0676958000
_diffrn_orient_matrix_UB_23      0.0394099000
_diffrn_orient_matrix_UB_31      -0.0629424000
_diffrn_orient_matrix_UB_32      0.1178283000
_diffrn_orient_matrix_UB_33      -0.0390103000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6915
_reflns_number_total             7357
_reflns_odcompleteness_completeness 98.60
_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.
 
 _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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.151
_refine_diff_density_min         -2.357
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.041
_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)+(0.0480P)²+12.3940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0876
_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
 C18-C17 \\sim C20-C17 \\sim C19-C17
 with sigma of 0.02
 C18A-C17 \\sim C20A-C17 \\sim C19A-C17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq:
with sigma of 0.003 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002
Uanis(C41) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.002
Uanis(C42) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002
Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C35) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002
Uanis(Cl2) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 C17, C18A, C19A, C20A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17, C18, C19, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Hg1, Ir1, Ir2, Cl1, N1, C1, C35, C36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C18A(0.5) H18D(0.5)
 H18E(0.5) H18F(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C19A(0.5) H19D(0.5)
 H19E(0.5) H19F(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C20A(0.5) H20D(0.5)
 H20E(0.5) H20F(0.5)
6.a Ternary CH refined with riding coordinates:
 C31(H31), C32(H32), C35(H35), C36(H36), C41(H41), C42(H42), C45(H45), C46(H46)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C38(H38A,H38B), C43(H43A,
 H43B), C44(H44A,H44B), C47(H47A,H47B), C48(H48A,H48B), C1S(H1SA,H1SB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C13(H13), C14(H14), C16(H16), C22(H22),
 C23(H23), C24(H24)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C18A(H18D,H18E,H18F), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C20(H20A,H20B,
 H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Hg1 Hg 0.29886(2) 0.14203(2) 0.34096(2) 0.00786(8) Uani 1 1 d . U . . .
Ir1 Ir 0.47657(2) 0.14828(2) 0.22062(2) 0.00595(8) Uani 1 1 d . U . . .
Ir2 Ir 0.12422(2) 0.12560(2) 0.46986(2) 0.00662(8) Uani 1 1 d . U . . .
Cl1 Cl 0.62229(12) 0.22590(12) 0.08616(8) 0.0114(3) Uani 1 1 d . U . . .
Cl2 Cl 0.25475(12) -0.02985(12) 0.52937(9) 0.0130(3) Uani 1 1 d . U . . .
Cl3 Cl 0.04416(11) 0.00223(12) 0.40039(8) 0.0094(3) Uani 1 1 d . . . . .
N1 N 0.3672(4) 0.2670(4) 0.1362(3) 0.0078(8) Uani 1 1 d . U . . .
C1 C 0.5051(5) 0.3088(5) 0.2397(4) 0.0078(9) Uani 1 1 d . U . . .
C2 C 0.4565(5) 0.4100(5) 0.1844(4) 0.0085(11) Uani 1 1 d . U . . .
C3 C 0.4711(5) 0.5249(6) 0.1883(4) 0.0139(12) Uani 1 1 d . U . . .
H3 H 0.4367 0.5914 0.1512 0.017 Uiso 1 1 calc R . . . .
C4 C 0.5353(5) 0.5444(6) 0.2458(4) 0.0133(12) Uani 1 1 d . U . . .
H4 H 0.5446 0.6240 0.2477 0.016 Uiso 1 1 calc R . . . .
C5 C 0.5863(5) 0.4477(5) 0.3010(4) 0.0106(11) Uani 1 1 d . U . . .
C6 C 0.5704(5) 0.3319(5) 0.2970(3) 0.0075(10) Uani 1 1 d . U . . .
H6 H 0.6049 0.2659 0.3344 0.009 Uiso 1 1 calc R . . . .
C7 C 0.6610(5) 0.4660(5) 0.3638(4) 0.0107(11) Uani 1 1 d . U . . .
C8 C 0.6563(6) 0.5952(6) 0.3671(4) 0.0195(13) Uani 1 1 d . U . . .
H8A H 0.6882 0.6522 0.3103 0.029 Uiso 1 1 calc GR . . . .
H8B H 0.7041 0.6025 0.4083 0.029 Uiso 1 1 calc GR . . . .
H8C H 0.5736 0.6138 0.3848 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.7921(6) 0.4425(6) 0.3333(4) 0.0210(14) Uani 1 1 d . U . . .
H9A H 0.7998 0.3571 0.3378 0.031 Uiso 1 1 calc GR . . . .
H9B H 0.8422 0.4621 0.3692 0.031 Uiso 1 1 calc GR . . . .
H9C H 0.8176 0.4935 0.2736 0.031 Uiso 1 1 calc GR . . . .
C10 C 0.6192(6) 0.3776(7) 0.4535(4) 0.0238(14) Uani 1 1 d . U . . .
H10A H 0.5342 0.3870 0.4717 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.6642 0.3944 0.4933 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.6325 0.2945 0.4534 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.1546(5) 0.0779(5) 0.1592(4) 0.0127(12) Uani 1 1 d . U . . .
H11 H 0.1279 0.1220 0.1971 0.015 Uiso 1 1 calc R . . . .
C12 C 0.2556(5) 0.1188(5) 0.0969(4) 0.0098(11) Uani 1 1 d . U . . .
C13 C 0.2938(5) 0.0534(6) 0.0427(4) 0.0126(12) Uani 1 1 d . U . . .
H13 H 0.3626 0.0809 -0.0004 0.015 Uiso 1 1 calc R . . . .
C14 C 0.2325(5) -0.0524(6) 0.0505(4) 0.0138(12) Uani 1 1 d . U . . .
H14 H 0.2613 -0.0977 0.0138 0.017 Uiso 1 1 calc R . . . .
C15 C 0.1290(5) -0.0929(5) 0.1116(4) 0.0124(12) Uani 1 1 d . U . . .
C16 C 0.0918(5) -0.0276(6) 0.1667(4) 0.0152(12) Uani 1 1 d . U . . .
H16 H 0.0231 -0.0548 0.2099 0.018 Uiso 1 1 calc R . . . .
C17 C 0.0624(5) -0.2078(6) 0.1165(4) 0.0190(11) Uani 1 1 d D U . . .
C18 C 0.0386(17) -0.1892(16) 0.0255(9) 0.018(2) Uani 0.5 1 d D U P A 1
H18A H -0.0185 -0.1251 0.0108 0.028 Uiso 0.5 1 calc GR . P A 1
H18B H 0.0058 -0.2648 0.0236 0.028 Uiso 0.5 1 calc GR . P A 1
H18C H 0.1134 -0.1659 -0.0157 0.028 Uiso 0.5 1 calc GR . P A 1
C18A C 0.0540(16) -0.2204(15) 0.0303(9) 0.021(3) Uani 0.5 1 d D U P A 2
H18D H 0.0281 -0.1442 -0.0069 0.031 Uiso 0.5 1 calc GR . P A 2
H18E H -0.0037 -0.2859 0.0387 0.031 Uiso 0.5 1 calc GR . P A 2
H18F H 0.1323 -0.2391 0.0036 0.031 Uiso 0.5 1 calc GR . P A 2
C19 C -0.0522(12) -0.2389(17) 0.1795(10) 0.022(2) Uani 0.5 1 d D U P A 1
H19A H -0.0369 -0.2478 0.2367 0.032 Uiso 0.5 1 calc GR . P A 1
H19B H -0.0866 -0.3151 0.1798 0.032 Uiso 0.5 1 calc GR . P A 1
H19C H -0.1081 -0.1740 0.1631 0.032 Uiso 0.5 1 calc GR . P A 1
C19A C -0.0705(12) -0.2082(13) 0.1628(10) 0.018(2) Uani 0.5 1 d D U P A 2
H19D H -0.0715 -0.2069 0.2209 0.026 Uiso 0.5 1 calc GR . P A 2
H19E H -0.1133 -0.2815 0.1656 0.026 Uiso 0.5 1 calc GR . P A 2
H19F H -0.1092 -0.1365 0.1307 0.026 Uiso 0.5 1 calc GR . P A 2
C20 C 0.1512(13) -0.3103(13) 0.1358(10) 0.022(2) Uani 0.5 1 d D U P A 1
H20A H 0.2226 -0.2892 0.0912 0.033 Uiso 0.5 1 calc GR . P A 1
H20B H 0.1141 -0.3858 0.1371 0.033 Uiso 0.5 1 calc GR . P A 1
H20C H 0.1734 -0.3210 0.1915 0.033 Uiso 0.5 1 calc GR . P A 1
C20A C 0.1174(14) -0.3196(12) 0.1737(10) 0.026(2) Uani 0.5 1 d D U P A 2
H20D H 0.1949 -0.3332 0.1431 0.039 Uiso 0.5 1 calc GR . P A 2
H20E H 0.0643 -0.3908 0.1878 0.039 Uiso 0.5 1 calc GR . P A 2
H20F H 0.1277 -0.3057 0.2265 0.039 Uiso 0.5 1 calc GR . P A 2
C21 C 0.3926(5) 0.3860(5) 0.1228(4) 0.0110(11) Uani 1 1 d . U . . .
C22 C 0.3642(5) 0.4783(6) 0.0534(4) 0.0137(12) Uani 1 1 d . U . . .
H22 H 0.3813 0.5603 0.0469 0.016 Uiso 1 1 calc R . . . .
C23 C 0.3115(6) 0.4515(6) -0.0057(4) 0.0205(14) Uani 1 1 d . U . . .
H23 H 0.2959 0.5137 -0.0551 0.025 Uiso 1 1 calc R . . . .
C24 C 0.2816(6) 0.3319(6) 0.0081(4) 0.0183(13) Uani 1 1 d . U . . .
H24 H 0.2438 0.3110 -0.0315 0.022 Uiso 1 1 calc R . . . .
C25 C 0.3073(5) 0.2420(5) 0.0805(4) 0.0106(11) Uani 1 1 d . U . . .
C31 C 0.6342(5) 0.0740(6) 0.2701(4) 0.0135(12) Uani 1 1 d . U . . .
H31 H 0.6885 0.1366 0.2747 0.016 Uiso 1 1 calc R . . . .
C32 C 0.5382(5) 0.0374(6) 0.3385(4) 0.0144(12) Uani 1 1 d . U . . .
H32 H 0.5370 0.0799 0.3815 0.017 Uiso 1 1 calc R . . . .
C33 C 0.4895(6) -0.0949(6) 0.3778(4) 0.0166(13) Uani 1 1 d . U . . .
H33A H 0.5560 -0.1495 0.3727 0.020 Uiso 1 1 calc R . . . .
H33B H 0.4583 -0.1118 0.4395 0.020 Uiso 1 1 calc R . . . .
C34 C 0.3907(6) -0.1242(6) 0.3358(4) 0.0177(13) Uani 1 1 d . U . . .
H34A H 0.3956 -0.2099 0.3383 0.021 Uiso 1 1 calc R . . . .
H34B H 0.3126 -0.1151 0.3693 0.021 Uiso 1 1 calc R . . . .
C35 C 0.3958(5) -0.0452(5) 0.2434(4) 0.0128(9) Uani 1 1 d . U . . .
H35 H 0.3193 -0.0444 0.2220 0.015 Uiso 1 1 calc R . . . .
C36 C 0.4956(5) -0.0234(5) 0.1807(4) 0.0131(10) Uani 1 1 d . U . . .
H36 H 0.4790 -0.0116 0.1221 0.016 Uiso 1 1 calc R . . . .
C37 C 0.6126(6) -0.0837(6) 0.1977(4) 0.0172(13) Uani 1 1 d . U . . .
H37A H 0.6538 -0.0980 0.1450 0.021 Uiso 1 1 calc R . . . .
H37B H 0.5947 -0.1636 0.2428 0.021 Uiso 1 1 calc R . . . .
C38 C 0.6977(6) -0.0098(6) 0.2258(4) 0.0176(13) Uani 1 1 d . U . . .
H38A H 0.7443 -0.0665 0.2651 0.021 Uiso 1 1 calc R . . . .
H38B H 0.7544 0.0389 0.1748 0.021 Uiso 1 1 calc R . . . .
C41 C 0.0726(5) 0.2848(5) 0.3755(4) 0.0130(12) Uani 1 1 d . U . . .
H41 H 0.0485 0.2676 0.3260 0.016 Uiso 1 1 calc R . . . .
C42 C -0.0161(5) 0.2532(5) 0.4488(4) 0.0114(11) Uani 1 1 d . U . . .
H42 H -0.0919 0.2194 0.4419 0.014 Uiso 1 1 calc R . . . .
C43 C -0.0315(6) 0.3229(6) 0.5118(4) 0.0212(14) Uani 1 1 d . . . . .
H43A H -0.0125 0.4098 0.4796 0.025 Uiso 1 1 calc R . . . .
H43B H -0.1160 0.3152 0.5402 0.025 Uiso 1 1 calc R . . . .
C44 C 0.0458(6) 0.2808(7) 0.5800(5) 0.0267(16) Uani 1 1 d . . . . .
H44A H 0.0720 0.3524 0.5924 0.032 Uiso 1 1 calc R . . . .
H44B H -0.0033 0.2270 0.6332 0.032 Uiso 1 1 calc R . . . .
C45 C 0.1546(5) 0.2144(6) 0.5568(4) 0.0145(12) Uani 1 1 d . U . . .
H45 H 0.1870 0.1610 0.6073 0.017 Uiso 1 1 calc R . . . .
C46 C 0.2411(5) 0.2590(6) 0.4818(4) 0.0147(12) Uani 1 1 d . . . . .
H46 H 0.3234 0.2313 0.4885 0.018 Uiso 1 1 calc R . . . .
C47 C 0.2363(7) 0.3855(6) 0.4171(5) 0.0250(15) Uani 1 1 d . . . . .
H47A H 0.3184 0.4150 0.3878 0.030 Uiso 1 1 calc R . . . .
H47B H 0.2037 0.4412 0.4483 0.030 Uiso 1 1 calc R . . . .
C48 C 0.1601(6) 0.3905(6) 0.3490(5) 0.0271(16) Uani 1 1 d . . . . .
H48A H 0.1159 0.4665 0.3372 0.033 Uiso 1 1 calc R . . . .
H48B H 0.2135 0.3926 0.2952 0.033 Uiso 1 1 calc R . . . .
Cl4 Cl -0.0965(2) 0.1978(2) 0.24636(17) 0.0505(6) Uani 1 1 d . . . . .
Cl5 Cl -0.0259(3) 0.4292(4) 0.1143(2) 0.0903(11) Uani 1 1 d . . . . .
C1S C -0.1343(11) 0.3202(10) 0.1593(7) 0.058(3) Uani 1 1 d . . . . .
H1SA H -0.1521 0.2877 0.1151 0.069 Uiso 1 1 calc R . . . .
H1SB H -0.2074 0.3566 0.1803 0.069 Uiso 1 1 calc R . . . .


_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
Hg1 Ir1 2.5829(3) . ?
Hg1 Ir2 2.6314(3) . ?
Ir1 Cl1 2.4694(13) . ?
Ir1 N1 2.182(4) . ?
Ir1 C1 2.047(6) . ?
Ir1 C31 2.161(6) . ?
Ir1 C32 2.207(6) . ?
Ir1 C35 2.349(6) . ?
Ir1 C36 2.310(6) . ?
Ir2 Cl2 2.3950(13) . ?
Ir2 Cl3 2.4126(12) . ?
Ir2 Cl3 2.6839(13) 2_556 ?
Ir2 C41 2.162(6) . ?
Ir2 C42 2.159(5) . ?
Ir2 C45 2.127(6) . ?
Ir2 C46 2.156(6) . ?
Cl3 Ir2 2.6839(13) 2_556 ?
N1 C21 1.365(8) . ?
N1 C25 1.357(7) . ?
C1 C2 1.415(8) . ?
C1 C6 1.411(8) . ?
C2 C3 1.382(8) . ?
C2 C21 1.466(8) . ?
C3 C4 1.388(8) . ?
C4 C5 1.397(8) . ?
C5 C6 1.394(8) . ?
C5 C7 1.538(8) . ?
C7 C8 1.528(8) . ?
C7 C9 1.543(8) . ?
C7 C10 1.522(9) . ?
C11 C12 1.387(8) . ?
C11 C16 1.400(9) . ?
C12 C13 1.380(8) . ?
C12 C25 1.491(8) . ?
C13 C14 1.393(9) . ?
C14 C15 1.398(8) . ?
C15 C16 1.390(9) . ?
C15 C17 1.530(9) . ?
C17 C18 1.545(13) . ?
C17 C18A 1.523(13) . ?
C17 C19 1.499(13) . ?
C17 C19A 1.577(13) . ?
C17 C20 1.541(12) . ?
C17 C20A 1.542(12) . ?
C21 C22 1.387(8) . ?
C22 C23 1.367(9) . ?
C23 C24 1.381(9) . ?
C24 C25 1.395(8) . ?
C31 C32 1.400(9) . ?
C31 C38 1.514(8) . ?
C32 C33 1.543(9) . ?
C33 C34 1.532(9) . ?
C34 C35 1.517(8) . ?
C35 C36 1.374(9) . ?
C36 C37 1.524(8) . ?
C37 C38 1.544(9) . ?
C41 C42 1.399(8) . ?
C41 C48 1.505(9) . ?
C42 C43 1.520(8) . ?
C43 C44 1.519(10) . ?
C44 C45 1.510(9) . ?
C45 C46 1.411(9) . ?
C46 C47 1.530(9) . ?
C47 C48 1.541(10) . ?
Cl4 C1S 1.788(11) . ?
Cl5 C1S 1.685(12) . ?

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
Ir1 Hg1 Ir2 176.587(11) . . ?
Cl1 Ir1 Hg1 160.12(3) . . ?
N1 Ir1 Hg1 84.78(12) . . ?
N1 Ir1 Cl1 78.75(13) . . ?
N1 Ir1 C32 160.6(2) . . ?
N1 Ir1 C35 102.65(19) . . ?
N1 Ir1 C36 105.16(19) . . ?
C1 Ir1 Hg1 79.14(15) . . ?
C1 Ir1 Cl1 86.91(16) . . ?
C1 Ir1 N1 79.4(2) . . ?
C1 Ir1 C31 91.7(2) . . ?
C1 Ir1 C32 94.0(2) . . ?
C1 Ir1 C35 159.8(2) . . ?
C1 Ir1 C36 164.9(2) . . ?
C31 Ir1 Hg1 112.27(16) . . ?
C31 Ir1 Cl1 81.99(16) . . ?
C31 Ir1 N1 159.2(2) . . ?
C31 Ir1 C32 37.4(2) . . ?
C31 Ir1 C35 92.2(2) . . ?
C31 Ir1 C36 79.0(2) . . ?
C32 Ir1 Hg1 76.07(16) . . ?
C32 Ir1 Cl1 119.36(16) . . ?
C32 Ir1 C35 77.4(2) . . ?
C32 Ir1 C36 85.9(2) . . ?
C35 Ir1 Hg1 81.03(15) . . ?
C35 Ir1 Cl1 113.27(15) . . ?
C36 Ir1 Hg1 115.31(15) . . ?
C36 Ir1 Cl1 80.07(16) . . ?
C36 Ir1 C35 34.3(2) . . ?
Hg1 Ir2 Cl3 151.75(3) . 2_556 ?
Cl2 Ir2 Hg1 76.14(3) . . ?
Cl2 Ir2 Cl3 91.66(5) . . ?
Cl2 Ir2 Cl3 85.44(4) . 2_556 ?
Cl3 Ir2 Hg1 78.67(3) . . ?
Cl3 Ir2 Cl3 80.68(4) . 2_556 ?
C41 Ir2 Hg1 80.39(16) . . ?
C41 Ir2 Cl2 155.93(16) . . ?
C41 Ir2 Cl3 118.34(16) . 2_556 ?
C41 Ir2 Cl3 88.87(17) . . ?
C42 Ir2 Hg1 118.02(16) . . ?
C42 Ir2 Cl2 165.74(16) . . ?
C42 Ir2 Cl3 92.91(16) . . ?
C42 Ir2 Cl3 81.99(16) . 2_556 ?
C42 Ir2 C41 37.8(2) . . ?
C45 Ir2 Hg1 116.39(17) . . ?
C45 Ir2 Cl2 89.64(17) . . ?
C45 Ir2 Cl3 84.23(17) . 2_556 ?
C45 Ir2 Cl3 164.70(17) . . ?
C45 Ir2 C41 96.1(2) . . ?
C45 Ir2 C42 82.4(2) . . ?
C45 Ir2 C46 38.5(2) . . ?
C46 Ir2 Hg1 79.12(17) . . ?
C46 Ir2 Cl2 89.64(17) . . ?
C46 Ir2 Cl3 122.55(17) . 2_556 ?
C46 Ir2 Cl3 156.75(17) . . ?
C46 Ir2 C41 80.7(2) . . ?
C46 Ir2 C42 91.5(2) . . ?
Ir2 Cl3 Ir2 99.32(4) . 2_556 ?
C21 N1 Ir1 111.4(4) . . ?
C25 N1 Ir1 128.7(4) . . ?
C25 N1 C21 117.1(5) . . ?
C2 C1 Ir1 114.3(4) . . ?
C6 C1 Ir1 128.9(4) . . ?
C6 C1 C2 116.7(5) . . ?
C1 C2 C21 116.5(5) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 C21 122.5(5) . . ?
C2 C3 C4 120.8(6) . . ?
C3 C4 C5 120.3(6) . . ?
C4 C5 C7 121.9(5) . . ?
C6 C5 C4 118.4(5) . . ?
C6 C5 C7 119.6(5) . . ?
C5 C6 C1 122.7(5) . . ?
C5 C7 C9 108.4(5) . . ?
C8 C7 C5 112.3(5) . . ?
C8 C7 C9 107.5(5) . . ?
C10 C7 C5 110.8(5) . . ?
C10 C7 C8 109.1(5) . . ?
C10 C7 C9 108.8(5) . . ?
C12 C11 C16 120.6(6) . . ?
C11 C12 C25 119.0(5) . . ?
C13 C12 C11 119.0(5) . . ?
C13 C12 C25 121.2(5) . . ?
C12 C13 C14 120.6(6) . . ?
C13 C14 C15 120.9(6) . . ?
C14 C15 C17 119.2(5) . . ?
C16 C15 C14 118.2(6) . . ?
C16 C15 C17 122.5(5) . . ?
C15 C16 C11 120.6(6) . . ?
C15 C17 C18 106.5(9) . . ?
C15 C17 C19A 109.5(7) . . ?
C15 C17 C20 106.0(7) . . ?
C15 C17 C20A 109.4(7) . . ?
C18A C17 C15 114.9(8) . . ?
C18A C17 C19A 105.3(10) . . ?
C18A C17 C20A 111.6(9) . . ?
C19 C17 C15 115.3(9) . . ?
C19 C17 C18 109.9(10) . . ?
C19 C17 C20 111.8(10) . . ?
C20 C17 C18 106.8(9) . . ?
C20A C17 C19A 105.7(9) . . ?
N1 C21 C2 115.8(5) . . ?
N1 C21 C22 122.2(5) . . ?
C22 C21 C2 122.0(5) . . ?
C23 C22 C21 120.2(6) . . ?
C22 C23 C24 118.5(6) . . ?
C23 C24 C25 119.6(6) . . ?
N1 C25 C12 122.0(5) . . ?
N1 C25 C24 122.2(5) . . ?
C24 C25 C12 115.6(5) . . ?
C32 C31 Ir1 73.1(3) . . ?
C32 C31 C38 124.1(6) . . ?
C38 C31 Ir1 113.3(4) . . ?
C31 C32 Ir1 69.5(3) . . ?
C31 C32 C33 122.4(6) . . ?
C33 C32 Ir1 116.5(4) . . ?
C34 C33 C32 113.9(5) . . ?
C35 C34 C33 114.2(5) . . ?
C34 C35 Ir1 110.3(4) . . ?
C36 C35 Ir1 71.3(3) . . ?
C36 C35 C34 124.9(5) . . ?
C35 C36 Ir1 74.4(4) . . ?
C35 C36 C37 121.9(5) . . ?
C37 C36 Ir1 111.1(4) . . ?
C36 C37 C38 114.3(5) . . ?
C31 C38 C37 113.4(5) . . ?
C42 C41 Ir2 71.0(3) . . ?
C42 C41 C48 124.9(6) . . ?
C48 C41 Ir2 113.5(4) . . ?
C41 C42 Ir2 71.3(3) . . ?
C41 C42 C43 122.3(6) . . ?
C43 C42 Ir2 111.8(4) . . ?
C44 C43 C42 114.1(5) . . ?
C45 C44 C43 114.8(6) . . ?
C44 C45 Ir2 110.6(4) . . ?
C46 C45 Ir2 71.9(3) . . ?
C46 C45 C44 124.9(6) . . ?
C45 C46 Ir2 69.6(3) . . ?
C45 C46 C47 122.2(6) . . ?
C47 C46 Ir2 114.0(4) . . ?
C46 C47 C48 113.8(5) . . ?
C41 C48 C47 113.3(6) . . ?
Cl5 C1S Cl4 113.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C21 C2 -17.7(6) . . . . ?
Ir1 N1 C21 C22 159.8(5) . . . . ?
Ir1 N1 C25 C12 32.0(8) . . . . ?
Ir1 N1 C25 C24 -153.6(5) . . . . ?
Ir1 C1 C2 C3 -178.5(4) . . . . ?
Ir1 C1 C2 C21 0.6(6) . . . . ?
Ir1 C1 C6 C5 177.5(4) . . . . ?
Ir1 C31 C32 C33 109.0(5) . . . . ?
Ir1 C31 C38 C37 -34.0(7) . . . . ?
Ir1 C32 C33 C34 -8.6(7) . . . . ?
Ir1 C35 C36 C37 105.4(6) . . . . ?
Ir1 C36 C37 C38 -7.5(7) . . . . ?
Ir2 C41 C42 C43 104.5(5) . . . . ?
Ir2 C41 C48 C47 -24.3(8) . . . . ?
Ir2 C42 C43 C44 -5.2(7) . . . . ?
Ir2 C45 C46 C47 106.3(6) . . . . ?
Ir2 C46 C47 C48 -6.8(8) . . . . ?
N1 C21 C22 C23 -1.6(9) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C1 C2 C21 N1 12.1(7) . . . . ?
C1 C2 C21 C22 -165.3(5) . . . . ?
C2 C1 C6 C5 0.8(8) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C2 C21 C22 C23 175.6(6) . . . . ?
C3 C2 C21 N1 -168.9(5) . . . . ?
C3 C2 C21 C22 13.7(9) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C3 C4 C5 C7 178.3(5) . . . . ?
C4 C5 C6 C1 0.0(9) . . . . ?
C4 C5 C7 C8 8.2(8) . . . . ?
C4 C5 C7 C9 -110.3(6) . . . . ?
C4 C5 C7 C10 130.4(6) . . . . ?
C6 C1 C2 C3 -1.2(8) . . . . ?
C6 C1 C2 C21 177.8(5) . . . . ?
C6 C5 C7 C8 -173.1(5) . . . . ?
C6 C5 C7 C9 68.3(7) . . . . ?
C6 C5 C7 C10 -50.9(7) . . . . ?
C7 C5 C6 C1 -178.7(5) . . . . ?
C11 C12 C13 C14 -0.3(9) . . . . ?
C11 C12 C25 N1 72.9(7) . . . . ?
C11 C12 C25 C24 -101.9(7) . . . . ?
C12 C11 C16 C15 -0.4(9) . . . . ?
C12 C13 C14 C15 2.0(9) . . . . ?
C13 C12 C25 N1 -117.8(6) . . . . ?
C13 C12 C25 C24 67.5(8) . . . . ?
C13 C14 C15 C16 -2.7(9) . . . . ?
C13 C14 C15 C17 178.4(5) . . . . ?
C14 C15 C16 C11 1.9(9) . . . . ?
C14 C15 C17 C18 -53.5(9) . . . . ?
C14 C15 C17 C18A -40.6(10) . . . . ?
C14 C15 C17 C19 -175.6(8) . . . . ?
C14 C15 C17 C19A -158.9(8) . . . . ?
C14 C15 C17 C20 60.0(9) . . . . ?
C14 C15 C17 C20A 85.8(9) . . . . ?
C16 C11 C12 C13 -0.4(9) . . . . ?
C16 C11 C12 C25 169.1(5) . . . . ?
C16 C15 C17 C18 127.7(8) . . . . ?
C16 C15 C17 C18A 140.5(9) . . . . ?
C16 C15 C17 C19 5.5(10) . . . . ?
C16 C15 C17 C19A 22.3(9) . . . . ?
C16 C15 C17 C20 -118.8(8) . . . . ?
C16 C15 C17 C20A -93.1(9) . . . . ?
C17 C15 C16 C11 -179.2(5) . . . . ?
C21 N1 C25 C12 -168.8(5) . . . . ?
C21 N1 C25 C24 5.6(8) . . . . ?
C21 C2 C3 C4 -178.0(6) . . . . ?
C21 C22 C23 C24 3.6(10) . . . . ?
C22 C23 C24 C25 -1.0(10) . . . . ?
C23 C24 C25 N1 -3.7(10) . . . . ?
C23 C24 C25 C12 171.0(6) . . . . ?
C25 N1 C21 C2 179.6(5) . . . . ?
C25 N1 C21 C22 -3.0(8) . . . . ?
C25 C12 C13 C14 -169.7(5) . . . . ?
C31 C32 C33 C34 -90.1(7) . . . . ?
C32 C31 C38 C37 50.8(8) . . . . ?
C32 C33 C34 C35 26.7(8) . . . . ?
C33 C34 C35 Ir1 -30.8(6) . . . . ?
C33 C34 C35 C36 50.1(8) . . . . ?
C34 C35 C36 Ir1 -102.2(6) . . . . ?
C34 C35 C36 C37 3.2(9) . . . . ?
C35 C36 C37 C38 -91.8(7) . . . . ?
C36 C37 C38 C31 26.8(8) . . . . ?
C38 C31 C32 Ir1 -107.1(6) . . . . ?
C38 C31 C32 C33 1.9(9) . . . . ?
C41 C42 C43 C44 -86.2(8) . . . . ?
C42 C41 C48 C47 58.2(9) . . . . ?
C42 C43 C44 C45 22.2(9) . . . . ?
C43 C44 C45 Ir2 -28.1(8) . . . . ?
C43 C44 C45 C46 53.7(9) . . . . ?
C44 C45 C46 Ir2 -102.9(6) . . . . ?
C44 C45 C46 C47 3.4(9) . . . . ?
C45 C46 C47 C48 -87.0(8) . . . . ?
C46 C47 C48 C41 20.2(9) . . . . ?
C48 C41 C42 Ir2 -105.9(6) . . . . ?
C48 C41 C42 C43 -1.4(9) . . . . ?

_olex2_date_sample_data_collection 2018-11-09
_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 1.564
_oxdiff_exptl_absorpt_empirical_full_min 0.756
####################################################################### 
# 
# 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_wai252_173k
_database_code_depnum_ccdc_archive 'CCDC 2072949'
loop_
_audit_author_name
_audit_author_address
'Herman H.-Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H51 Cl2 Hg Ir2 N'
_chemical_formula_sum            'C41 H51 Cl2 Hg Ir2 N'
_chemical_formula_weight         1213.71
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 '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'

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

_cell_length_a                   10.6104(4)
_cell_length_b                   12.0252(5)
_cell_length_c                   16.6227(8)
_cell_angle_alpha                69.278(4)
_cell_angle_beta                 72.867(4)
_cell_angle_gamma                83.902(3)
_cell_volume                     1895.69(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8127
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      71.8560
_cell_measurement_theta_min      2.9450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10545
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.932
_diffrn_reflns_theta_min         2.957
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 126.00   1.00    3.00    --  105.39 -61.00 150.00   99
  2  ω   -130.00  53.00   1.00    2.00    --  -37.73   0.00-120.00  183
  3  ω     27.00  82.00   1.00    2.00    --   37.73-125.00-180.00   55
  4  ω     27.00  61.00   1.00    2.00    --   37.73-125.00  90.00   34
  5  ω     28.00  88.00   1.00    2.00    --   37.73-125.00 -30.00   60
  6  ω    103.00 175.00   1.00    3.00    --  105.39  77.00 150.00   72
  7  ω     34.00 109.00   1.00    3.00    --  105.39-111.00 -30.00   75
  8  ω     20.00 107.00   1.00    3.00    --  105.39 -94.00 120.00   87
  9  ω    105.00 178.00   1.00    3.00    --  105.39 111.00 120.00   73
 10  ω     79.00 172.00   1.00    3.00    --  105.39  45.00 -60.00   93
 11  ω     69.00 175.00   1.00    3.00    --  105.39  30.00-120.00  106
 12  ω     33.00 113.00   1.00    3.00    --  105.39-133.00 106.00   80
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1073631000
_diffrn_orient_matrix_UB_12      -0.0770709000
_diffrn_orient_matrix_UB_13      0.0794866000
_diffrn_orient_matrix_UB_21      -0.0619586000
_diffrn_orient_matrix_UB_22      -0.0229382000
_diffrn_orient_matrix_UB_23      -0.0656486000
_diffrn_orient_matrix_UB_31      0.0878578000
_diffrn_orient_matrix_UB_32      -0.1108847000
_diffrn_orient_matrix_UB_33      0.0015646000
_diffrn_oxdiff_digest_frames     
;
01f351406aaf6dcd27e3e81f9eacf003ed000289fdb
;
_diffrn_oxdiff_digest_hkl        
;
01197a37759465d848e20c79bff56b7e86f885
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6636
_reflns_number_total             7056
_reflns_odcompleteness_completeness 98.43
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_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         1.325
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7056
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+3.0616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C42 = C43-C44 = C45-C44
 1.52 with sigma of 0.02
 Ir2-Cl2A \\sim Ir2-Cl2
 with sigma of 0.02
 C18-C21 \\sim C18-C19 \\sim C18-C20
 with sigma of 0.02
 C20A-C18A \\sim C19A-C18A \\sim C21A-C18A
 with sigma of 0.02
 C18-C3 \\sim C3-C18A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21A) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.01
Uanis(C18A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.003
Uanis(C18) \\sim Ueq, Uanis(C20A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C41, C42, C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41, C42A, C43A, C44A, C45A, C46A, C47, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Cl2(0.5) Cl2A(0.5) C18(0.65) C18A(0.35) C19(0.65) H19A(0.65)
 H19B(0.65) H19C(0.65) C19A(0.35) H19D(0.35) H19E(0.35) H19F(0.35) C20(0.65)
 H20A(0.65) H20B(0.65) H20C(0.65) C20A(0.35) H20D(0.35) H20E(0.35) H20F(0.35)
 C21(0.65) H21A(0.65) H21B(0.65) H21C(0.65) C21A(0.35) H21D(0.35) H21E(0.35)
 H21F(0.35) H41(0.5) H41A(0.5) C42(0.5) H42(0.5) C42A(0.5) H42A(0.5) C43(0.5)
 H43A(0.5) H43B(0.5) C43A(0.5) H43C(0.5) H43D(0.5) C44(0.5) H44A(0.5) H44B(0.5)
 C44A(0.5) H44C(0.5) H44D(0.5) C45(0.5) H45(0.5) C45A(0.5) H45A(0.5) C46(0.5)
 H46(0.5) C46A(0.5) H46A(0.5) H47A(0.5) H47B(0.5) H47C(0.5) H47D(0.5)
6.a Ternary CH refined with riding coordinates:
 C31(H31), C32(H32), C35(H35), C36(H36), C41(H41), C41(H41A), C42(H42),
 C42A(H42A), C45(H45), C45A(H45A), C46(H46), C46A(H46A)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C38(H38A,H38B), C43(H43A,
 H43B), C43A(H43C,H43D), C44(H44A,H44B), C44A(H44C,H44D), C47(H47A,H47B),
 C47(H47C,H47D), C48(H48A,H48B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20A(H20D,
 H20E,H20F), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
Hg1 Hg 0.17530(2) 0.63594(2) 0.23707(2) 0.02569(6) Uani 1 1 d . . . . .
Ir1 Ir 0.29666(2) 0.47165(2) 0.33609(2) 0.01720(6) Uani 1 1 d . . . . .
Ir2 Ir 0.09430(2) 0.81612(2) 0.11432(2) 0.02269(6) Uani 1 1 d D . . . .
Cl1 Cl -0.06906(12) 0.81798(14) 0.24343(9) 0.0452(3) Uani 1 1 d . . . . .
Cl2 Cl -0.0152(3) 0.6851(4) 0.0905(3) 0.0470(8) Uani 0.5 1 d D . P A 1
Cl2A Cl -0.0103(3) 0.6379(3) 0.1273(3) 0.0408(8) Uani 0.5 1 d D . P A 2
N1 N 0.4511(3) 0.4772(3) 0.2266(2) 0.0202(7) Uani 1 1 d . . . . .
C1 C 0.4060(4) 0.6211(4) 0.3181(3) 0.0216(8) Uani 1 1 d . . . . .
C2 C 0.3702(4) 0.7168(4) 0.3506(3) 0.0252(9) Uani 1 1 d . . . . .
H2 H 0.2848 0.7167 0.3902 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4530(5) 0.8107(4) 0.3279(3) 0.0256(9) Uani 1 1 d D . . . .
C4 C 0.5827(5) 0.8064(4) 0.2756(3) 0.0252(9) Uani 1 1 d . . . . .
H4 H 0.6440 0.8658 0.2647 0.030 Uiso 1 1 calc R . . . .
C5 C 0.6225(4) 0.7164(4) 0.2397(3) 0.0234(8) Uani 1 1 d . . . . .
H5 H 0.7100 0.7149 0.2032 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5325(4) 0.6277(3) 0.2575(3) 0.0204(8) Uani 1 1 d . . . . .
C7 C 0.5568(4) 0.5464(4) 0.2065(3) 0.0216(8) Uani 1 1 d . . . . .
C8 C 0.6670(4) 0.5436(4) 0.1369(3) 0.0275(9) Uani 1 1 d . . . . .
H8 H 0.7424 0.5899 0.1236 0.033 Uiso 1 1 calc R . . . .
C9 C 0.6662(5) 0.4728(5) 0.0868(3) 0.0350(11) Uani 1 1 d . . . . .
H9 H 0.7420 0.4687 0.0401 0.042 Uiso 1 1 calc R . . . .
C10 C 0.5543(5) 0.4079(5) 0.1051(3) 0.0335(10) Uani 1 1 d . . . . .
H10 H 0.5521 0.3615 0.0697 0.040 Uiso 1 1 calc R . . . .
C11 C 0.4453(4) 0.4113(4) 0.1757(3) 0.0243(9) Uani 1 1 d . . . . .
C12 C 0.3173(4) 0.3563(4) 0.2013(3) 0.0246(9) Uani 1 1 d . . . . .
C13 C 0.2839(5) 0.2978(5) 0.1508(3) 0.0344(11) Uani 1 1 d . . . . .
H13 H 0.3487 0.2868 0.1008 0.041 Uiso 1 1 calc R . . . .
C14 C 0.1577(5) 0.2562(5) 0.1733(4) 0.0383(11) Uani 1 1 d . . . . .
H14 H 0.1365 0.2171 0.1384 0.046 Uiso 1 1 calc R . . . .
C15 C 0.0604(5) 0.2706(4) 0.2466(3) 0.0304(10) Uani 1 1 d . . . . .
C16 C 0.0962(4) 0.3268(4) 0.2968(3) 0.0263(9) Uani 1 1 d . . . . .
H16 H 0.0312 0.3352 0.3477 0.032 Uiso 1 1 calc R . . . .
C17 C 0.2223(4) 0.3718(4) 0.2767(3) 0.0219(8) Uani 1 1 d . . . . .
C18 C 0.3972(10) 0.9207(8) 0.3561(7) 0.023(3) Uani 0.65 1 d D U P B 1
C18A C 0.4241(18) 0.9162(15) 0.3636(12) 0.023(5) Uani 0.35 1 d D U P B 2
C19 C 0.4748(10) 0.9282(8) 0.4181(7) 0.045(2) Uani 0.65 1 d D . P B 1
H19A H 0.4607 0.8555 0.4707 0.068 Uiso 0.65 1 calc GR . P B 1
H19B H 0.4445 0.9971 0.4372 0.068 Uiso 0.65 1 calc GR . P B 1
H19C H 0.5689 0.9367 0.3862 0.068 Uiso 0.65 1 calc GR . P B 1
C19A C 0.379(2) 0.8707(17) 0.4667(12) 0.059(5) Uani 0.35 1 d D U P B 2
H19D H 0.3174 0.8045 0.4880 0.088 Uiso 0.35 1 calc GR . P B 2
H19E H 0.3349 0.9352 0.4877 0.088 Uiso 0.35 1 calc GR . P B 2
H19F H 0.4558 0.8436 0.4899 0.088 Uiso 0.35 1 calc GR . P B 2
C20 C 0.2510(8) 0.9132(7) 0.4040(7) 0.047(2) Uani 0.65 1 d D . P B 1
H20A H 0.2014 0.9056 0.3649 0.070 Uiso 0.65 1 calc GR . P B 1
H20B H 0.2229 0.9855 0.4190 0.070 Uiso 0.65 1 calc GR . P B 1
H20C H 0.2341 0.8438 0.4590 0.070 Uiso 0.65 1 calc GR . P B 1
C20A C 0.304(2) 0.976(2) 0.3313(17) 0.071(6) Uani 0.35 1 d D U P B 2
H20D H 0.3314 1.0134 0.2660 0.107 Uiso 0.35 1 calc GR . P B 2
H20E H 0.2684 1.0367 0.3588 0.107 Uiso 0.35 1 calc GR . P B 2
H20F H 0.2366 0.9161 0.3484 0.107 Uiso 0.35 1 calc GR . P B 2
C21 C 0.4204(10) 1.0324(6) 0.2741(6) 0.043(2) Uani 0.65 1 d D . P B 1
H21A H 0.5152 1.0428 0.2447 0.065 Uiso 0.65 1 calc GR . P B 1
H21B H 0.3855 1.1014 0.2922 0.065 Uiso 0.65 1 calc GR . P B 1
H21C H 0.3755 1.0254 0.2324 0.065 Uiso 0.65 1 calc GR . P B 1
C21A C 0.536(2) 1.0051(17) 0.3353(16) 0.067(5) Uani 0.35 1 d D U P B 2
H21D H 0.6113 0.9635 0.3558 0.101 Uiso 0.35 1 calc GR . P B 2
H21E H 0.5051 1.0672 0.3621 0.101 Uiso 0.35 1 calc GR . P B 2
H21F H 0.5629 1.0414 0.2700 0.101 Uiso 0.35 1 calc GR . P B 2
C22 C -0.0800(5) 0.2241(5) 0.2738(4) 0.0401(12) Uani 1 1 d . . . . .
C23 C -0.0895(7) 0.0998(6) 0.3444(5) 0.0589(17) Uani 1 1 d . . . . .
H23A H -0.0342 0.0445 0.3175 0.088 Uiso 1 1 calc GR . . . .
H23B H -0.1814 0.0729 0.3670 0.088 Uiso 1 1 calc GR . . . .
H23C H -0.0591 0.1023 0.3940 0.088 Uiso 1 1 calc GR . . . .
C24 C -0.1183(7) 0.2180(9) 0.1933(5) 0.080(3) Uani 1 1 d . . . . .
H24A H -0.1037 0.2957 0.1456 0.120 Uiso 1 1 calc GR . . . .
H24B H -0.2115 0.1965 0.2116 0.120 Uiso 1 1 calc GR . . . .
H24C H -0.0640 0.1580 0.1714 0.120 Uiso 1 1 calc GR . . . .
C25 C -0.1815(6) 0.3054(6) 0.3139(6) 0.0607(19) Uani 1 1 d . . . . .
H25A H -0.1686 0.3017 0.3708 0.091 Uiso 1 1 calc GR . . . .
H25B H -0.2708 0.2787 0.3242 0.091 Uiso 1 1 calc GR . . . .
H25C H -0.1695 0.3874 0.2722 0.091 Uiso 1 1 calc GR . . . .
C31 C 0.4139(5) 0.3756(4) 0.4301(3) 0.0243(9) Uani 1 1 d . . . . .
H31 H 0.5113 0.3869 0.4041 0.029 Uiso 1 1 calc R . . . .
C32 C 0.3595(5) 0.2931(4) 0.4055(3) 0.0243(9) Uani 1 1 d . . . . .
H32 H 0.4260 0.2563 0.3655 0.029 Uiso 1 1 calc R . . . .
C33 C 0.2432(5) 0.2143(4) 0.4660(3) 0.0303(10) Uani 1 1 d . . . . .
H33A H 0.2706 0.1535 0.5162 0.036 Uiso 1 1 calc R . . . .
H33B H 0.2169 0.1722 0.4319 0.036 Uiso 1 1 calc R . . . .
C34 C 0.1231(5) 0.2821(4) 0.5044(3) 0.0329(11) Uani 1 1 d . . . . .
H34A H 0.0417 0.2421 0.5114 0.040 Uiso 1 1 calc R . . . .
H34B H 0.1246 0.2781 0.5646 0.040 Uiso 1 1 calc R . . . .
C35 C 0.1184(4) 0.4126(4) 0.4461(3) 0.0274(9) Uani 1 1 d . . . . .
H35 H 0.0345 0.4368 0.4285 0.033 Uiso 1 1 calc R . . . .
C36 C 0.1788(5) 0.5042(4) 0.4567(3) 0.0283(10) Uani 1 1 d . . . . .
H36 H 0.1296 0.5813 0.4452 0.034 Uiso 1 1 calc R . . . .
C37 C 0.2539(5) 0.4820(4) 0.5255(3) 0.0339(11) Uani 1 1 d . . . . .
H37A H 0.1908 0.4573 0.5859 0.041 Uiso 1 1 calc R . . . .
H37B H 0.2951 0.5573 0.5161 0.041 Uiso 1 1 calc R . . . .
C38 C 0.3614(5) 0.3866(4) 0.5219(3) 0.0325(10) Uani 1 1 d . . . . .
H38A H 0.4351 0.4063 0.5396 0.039 Uiso 1 1 calc R . . . .
H38B H 0.3250 0.3090 0.5656 0.039 Uiso 1 1 calc R . . . .
C41 C 0.2265(5) 0.9127(4) 0.1400(3) 0.0300(9) Uani 1 1 d . U . . .
H41 H 0.2064 0.8950 0.2060 0.036 Uiso 0.5 1 calc R . P A 1
H41A H 0.1995 0.9272 0.1984 0.036 Uiso 0.5 1 calc R . P A 2
C42 C 0.1440(10) 0.9914(9) 0.1088(7) 0.0306(18) Uani 0.5 1 d D U P A 1
H42 H 0.0808 1.0228 0.1537 0.037 Uiso 0.5 1 calc R . P A 1
C42A C 0.1622(11) 0.9879(10) 0.0678(8) 0.0349(19) Uani 0.5 1 d . U P A 2
H42A H 0.0943 1.0440 0.0879 0.042 Uiso 0.5 1 calc R . P A 2
C43 C 0.1794(11) 1.0787(9) 0.0128(6) 0.0403(19) Uani 0.5 1 d D U P A 1
H43A H 0.2393 1.1402 0.0076 0.048 Uiso 0.5 1 calc R . P A 1
H43B H 0.0982 1.1189 -0.0011 0.048 Uiso 0.5 1 calc R . P A 1
C43A C 0.2313(16) 1.0353(12) -0.0327(9) 0.042(2) Uani 0.5 1 d . U P A 2
H43C H 0.1899 1.1114 -0.0607 0.051 Uiso 0.5 1 calc R . P A 2
H43D H 0.3251 1.0510 -0.0419 0.051 Uiso 0.5 1 calc R . P A 2
C44 C 0.2462(12) 1.0170(10) -0.0551(7) 0.033(2) Uani 0.5 1 d D U P A 1
H44A H 0.2275 1.0623 -0.1130 0.040 Uiso 0.5 1 calc R . P A 1
H44B H 0.3428 1.0167 -0.0648 0.040 Uiso 0.5 1 calc R . P A 1
C44A C 0.2227(12) 0.9476(10) -0.0777(7) 0.041(2) Uani 0.5 1 d . U P A 2
H44C H 0.1494 0.9719 -0.1059 0.050 Uiso 0.5 1 calc R . P A 2
H44D H 0.3053 0.9522 -0.1261 0.050 Uiso 0.5 1 calc R . P A 2
C45 C 0.1993(9) 0.8923(10) -0.0244(7) 0.0317(17) Uani 0.5 1 d D U P A 1
H45 H 0.1577 0.8764 -0.0659 0.038 Uiso 0.5 1 calc R . P A 1
C45A C 0.2020(10) 0.8233(10) -0.0177(6) 0.0302(17) Uani 0.5 1 d . U P A 2
H45A H 0.1630 0.7730 -0.0411 0.036 Uiso 0.5 1 calc R . P A 2
C46 C 0.2682(11) 0.7930(11) 0.0206(7) 0.0275(17) Uani 0.5 1 d . U P A 1
H46 H 0.2688 0.7210 0.0035 0.033 Uiso 0.5 1 calc R . P A 1
C46A C 0.2814(11) 0.7571(10) 0.0400(7) 0.0263(17) Uani 0.5 1 d . U P A 2
H46A H 0.2879 0.6699 0.0501 0.032 Uiso 0.5 1 calc R . P A 2
C47 C 0.3952(5) 0.8090(5) 0.0451(3) 0.0334(9) Uani 1 1 d . U . . .
H47A H 0.4267 0.7299 0.0773 0.040 Uiso 0.5 1 calc R . P A 1
H47B H 0.4654 0.8452 -0.0107 0.040 Uiso 0.5 1 calc R . P A 1
H47C H 0.4435 0.8571 -0.0165 0.040 Uiso 0.5 1 calc R . P A 2
H47D H 0.4544 0.7432 0.0673 0.040 Uiso 0.5 1 calc R . P A 2
C48 C 0.3706(5) 0.8866(5) 0.1031(4) 0.0359(10) Uani 1 1 d . U . . .
H48A H 0.4090 0.8470 0.1538 0.043 Uiso 1 1 calc R . . . .
H48B H 0.4175 0.9630 0.0672 0.043 Uiso 1 1 calc R . . . .


_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
Hg1 Ir1 2.5841(3) . ?
Hg1 Ir2 2.6656(3) . ?
Ir1 N1 2.045(3) . ?
Ir1 C1 2.126(4) . ?
Ir1 C17 2.131(4) . ?
Ir1 C31 2.211(4) . ?
Ir1 C32 2.187(4) . ?
Ir1 C35 2.180(4) . ?
Ir1 C36 2.170(4) . ?
Ir2 Cl1 2.3335(12) . ?
Ir2 Cl2 2.256(3) . ?
Ir2 Cl2A 2.431(3) . ?
Ir2 C41 2.133(5) . ?
Ir2 C42 2.191(11) . ?
Ir2 C42A 2.060(11) . ?
Ir2 C45 2.146(10) . ?
Ir2 C45A 2.131(9) . ?
Ir2 C46 2.101(11) . ?
Ir2 C46A 2.201(11) . ?
N1 C7 1.357(6) . ?
N1 C11 1.365(6) . ?
C1 C2 1.410(6) . ?
C1 C6 1.412(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C3 C4 1.402(6) . ?
C3 C18 1.558(9) . ?
C3 C18A 1.549(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(6) . ?
C6 C7 1.464(6) . ?
C7 C8 1.390(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(6) . ?
C11 C12 1.454(6) . ?
C12 C13 1.404(7) . ?
C12 C17 1.415(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(7) . ?
C15 C16 1.394(7) . ?
C15 C22 1.528(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(6) . ?
C18 C19 1.526(11) . ?
C18 C20 1.517(11) . ?
C18 C21 1.517(10) . ?
C18A C19A 1.540(17) . ?
C18A C20A 1.536(17) . ?
C18A C21A 1.536(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C23 1.531(8) . ?
C22 C24 1.536(9) . ?
C22 C25 1.540(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.426(6) . ?
C31 C38 1.509(6) . ?
C32 H32 1.0000 . ?
C32 C33 1.508(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.538(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.531(6) . ?
C35 H35 1.0000 . ?
C35 C36 1.417(7) . ?
C36 H36 1.0000 . ?
C36 C37 1.514(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.534(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 H41 1.0000 . ?
C41 H41A 1.0000 . ?
C41 C42 1.294(11) . ?
C41 C42A 1.518(12) . ?
C41 C48 1.515(7) . ?
C42 H42 1.0000 . ?
C42 C43 1.528(11) . ?
C42A H42A 1.0000 . ?
C42A C43A 1.532(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.529(13) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.516(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.490(13) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.471(14) . ?
C45 H45 1.0000 . ?
C45 C46 1.422(15) . ?
C45A H45A 1.0000 . ?
C45A C46A 1.435(13) . ?
C46 H46 1.0000 . ?
C46 C47 1.567(12) . ?
C46A H46A 1.0000 . ?
C46A C47 1.453(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.519(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ir1 Hg1 Ir2 169.439(9) . . ?
N1 Ir1 Hg1 90.67(10) . . ?
N1 Ir1 C1 77.30(15) . . ?
N1 Ir1 C17 77.99(15) . . ?
N1 Ir1 C31 92.65(15) . . ?
N1 Ir1 C32 88.86(15) . . ?
N1 Ir1 C35 160.94(16) . . ?
N1 Ir1 C36 160.32(17) . . ?
C1 Ir1 Hg1 81.20(11) . . ?
C1 Ir1 C17 148.08(16) . . ?
C1 Ir1 C31 83.44(16) . . ?
C1 Ir1 C32 119.22(16) . . ?
C1 Ir1 C35 121.70(17) . . ?
C1 Ir1 C36 83.89(17) . . ?
C17 Ir1 Hg1 79.19(11) . . ?
C17 Ir1 C31 117.65(16) . . ?
C17 Ir1 C32 80.04(16) . . ?
C17 Ir1 C35 84.61(17) . . ?
C17 Ir1 C36 121.66(17) . . ?
C31 Ir1 Hg1 163.16(11) . . ?
C32 Ir1 Hg1 158.85(12) . . ?
C32 Ir1 C31 37.84(16) . . ?
C35 Ir1 Hg1 93.67(13) . . ?
C35 Ir1 C31 88.54(18) . . ?
C35 Ir1 C32 80.45(17) . . ?
C36 Ir1 Hg1 92.16(13) . . ?
C36 Ir1 C31 79.34(18) . . ?
C36 Ir1 C32 95.36(17) . . ?
C36 Ir1 C35 38.03(17) . . ?
Cl1 Ir2 Hg1 79.68(4) . . ?
Cl1 Ir2 Cl2A 87.05(11) . . ?
Cl2 Ir2 Hg1 89.05(12) . . ?
Cl2 Ir2 Cl1 93.44(10) . . ?
Cl2A Ir2 Hg1 73.27(8) . . ?
C41 Ir2 Hg1 81.85(12) . . ?
C41 Ir2 Cl1 91.67(14) . . ?
C41 Ir2 Cl2 168.61(17) . . ?
C41 Ir2 Cl2A 154.92(15) . . ?
C41 Ir2 C42 34.8(3) . . ?
C41 Ir2 C45 86.3(3) . . ?
C41 Ir2 C46A 81.5(3) . . ?
C42 Ir2 Hg1 113.7(3) . . ?
C42 Ir2 Cl1 84.1(3) . . ?
C42 Ir2 Cl2 156.1(3) . . ?
C42A Ir2 Hg1 124.2(3) . . ?
C42A Ir2 Cl1 99.9(4) . . ?
C42A Ir2 Cl2A 161.9(3) . . ?
C42A Ir2 C41 42.4(3) . . ?
C42A Ir2 C45A 82.1(5) . . ?
C42A Ir2 C46A 91.5(4) . . ?
C45 Ir2 Hg1 126.3(3) . . ?
C45 Ir2 Cl1 153.1(3) . . ?
C45 Ir2 Cl2 93.7(3) . . ?
C45 Ir2 C42 79.0(4) . . ?
C45A Ir2 Hg1 111.3(3) . . ?
C45A Ir2 Cl1 165.4(3) . . ?
C45A Ir2 Cl2A 87.1(3) . . ?
C45A Ir2 C41 99.3(3) . . ?
C45A Ir2 C46A 38.6(4) . . ?
C46 Ir2 Hg1 87.3(3) . . ?
C46 Ir2 Cl1 165.9(3) . . ?
C46 Ir2 Cl2 91.6(3) . . ?
C46 Ir2 C41 81.1(3) . . ?
C46 Ir2 C42 96.5(4) . . ?
C46 Ir2 C45 39.1(4) . . ?
C46A Ir2 Hg1 75.0(3) . . ?
C46A Ir2 Cl1 154.5(3) . . ?
C46A Ir2 Cl2A 89.0(3) . . ?
C7 N1 Ir1 119.0(3) . . ?
C7 N1 C11 121.8(4) . . ?
C11 N1 Ir1 119.2(3) . . ?
C2 C1 Ir1 131.2(3) . . ?
C2 C1 C6 115.9(4) . . ?
C6 C1 Ir1 112.7(3) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 C1 123.3(4) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 C18 119.1(5) . . ?
C2 C3 C18A 126.7(8) . . ?
C4 C3 C18 122.3(5) . . ?
C4 C3 C18A 114.5(8) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(4) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 115.7(4) . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 C7 122.2(4) . . ?
N1 C7 C6 113.0(4) . . ?
N1 C7 C8 119.7(4) . . ?
C8 C7 C6 127.0(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
N1 C11 C10 119.3(4) . . ?
N1 C11 C12 113.0(4) . . ?
C10 C11 C12 127.6(4) . . ?
C13 C12 C11 122.5(4) . . ?
C13 C12 C17 120.4(4) . . ?
C17 C12 C11 116.8(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C22 122.4(5) . . ?
C16 C15 C14 117.5(4) . . ?
C16 C15 C22 120.0(5) . . ?
C15 C16 H16 118.1 . . ?
C15 C16 C17 123.7(4) . . ?
C17 C16 H16 118.1 . . ?
C12 C17 Ir1 112.4(3) . . ?
C16 C17 Ir1 130.8(3) . . ?
C16 C17 C12 116.7(4) . . ?
C19 C18 C3 106.0(7) . . ?
C20 C18 C3 114.1(7) . . ?
C20 C18 C19 109.5(8) . . ?
C21 C18 C3 109.8(7) . . ?
C21 C18 C19 109.4(8) . . ?
C21 C18 C20 107.9(8) . . ?
C19A C18A C3 110.6(13) . . ?
C20A C18A C3 102.7(13) . . ?
C20A C18A C19A 107.1(17) . . ?
C20A C18A C21A 111.8(17) . . ?
C21A C18A C3 117.6(13) . . ?
C21A C18A C19A 106.7(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C15 C22 C23 109.0(4) . . ?
C15 C22 C24 111.5(5) . . ?
C15 C22 C25 111.4(4) . . ?
C23 C22 C24 109.3(6) . . ?
C23 C22 C25 108.5(6) . . ?
C24 C22 C25 107.1(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Ir1 C31 H31 114.4 . . ?
C32 C31 Ir1 70.2(2) . . ?
C32 C31 H31 114.4 . . ?
C32 C31 C38 121.7(4) . . ?
C38 C31 Ir1 114.4(3) . . ?
C38 C31 H31 114.4 . . ?
Ir1 C32 H32 114.1 . . ?
C31 C32 Ir1 72.0(2) . . ?
C31 C32 H32 114.1 . . ?
C31 C32 C33 123.6(4) . . ?
C33 C32 Ir1 111.6(3) . . ?
C33 C32 H32 114.1 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C32 C33 C34 113.6(4) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.4(4) . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
Ir1 C35 H35 114.3 . . ?
C34 C35 Ir1 113.5(3) . . ?
C34 C35 H35 114.3 . . ?
C36 C35 Ir1 70.6(2) . . ?
C36 C35 C34 122.4(5) . . ?
C36 C35 H35 114.3 . . ?
Ir1 C36 H36 114.0 . . ?
C35 C36 Ir1 71.4(2) . . ?
C35 C36 H36 114.0 . . ?
C35 C36 C37 123.4(4) . . ?
C37 C36 Ir1 112.9(3) . . ?
C37 C36 H36 114.0 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C36 C37 C38 113.6(4) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C31 C38 C37 112.7(4) . . ?
C31 C38 H38A 109.0 . . ?
C31 C38 H38B 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
Ir2 C41 H41 109.4 . . ?
Ir2 C41 H41A 117.8 . . ?
C42 C41 Ir2 75.0(5) . . ?
C42 C41 H41 109.4 . . ?
C42 C41 C48 133.8(6) . . ?
C42A C41 Ir2 66.2(5) . . ?
C42A C41 H41A 117.8 . . ?
C48 C41 Ir2 113.7(3) . . ?
C48 C41 H41 109.4 . . ?
C48 C41 H41A 117.8 . . ?
C48 C41 C42A 113.0(6) . . ?
Ir2 C42 H42 114.9 . . ?
C41 C42 Ir2 70.2(5) . . ?
C41 C42 H42 114.9 . . ?
C41 C42 C43 122.4(9) . . ?
C43 C42 Ir2 111.3(8) . . ?
C43 C42 H42 114.9 . . ?
Ir2 C42A H42A 112.9 . . ?
C41 C42A Ir2 71.4(4) . . ?
C41 C42A H42A 112.9 . . ?
C41 C42A C43A 125.5(10) . . ?
C43A C42A Ir2 114.4(9) . . ?
C43A C42A H42A 112.9 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C42 C43 C44 112.1(9) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42A C43A H43C 109.3 . . ?
C42A C43A H43D 109.3 . . ?
H43C C43A H43D 108.0 . . ?
C44A C43A C42A 111.5(11) . . ?
C44A C43A H43C 109.3 . . ?
C44A C43A H43D 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C43 111.8(9) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43A C44A H44C 108.6 . . ?
C43A C44A H44D 108.6 . . ?
H44C C44A H44D 107.5 . . ?
C45A C44A C43A 114.8(10) . . ?
C45A C44A H44C 108.6 . . ?
C45A C44A H44D 108.6 . . ?
Ir2 C45 H45 113.8 . . ?
C44 C45 Ir2 116.7(7) . . ?
C44 C45 H45 113.8 . . ?
C46 C45 Ir2 68.7(6) . . ?
C46 C45 C44 122.7(10) . . ?
C46 C45 H45 113.8 . . ?
Ir2 C45A H45A 113.4 . . ?
C44A C45A Ir2 110.2(8) . . ?
C44A C45A H45A 113.4 . . ?
C46A C45A Ir2 73.3(6) . . ?
C46A C45A C44A 126.1(10) . . ?
C46A C45A H45A 113.4 . . ?
Ir2 C46 H46 114.6 . . ?
C45 C46 Ir2 72.2(6) . . ?
C45 C46 H46 114.6 . . ?
C45 C46 C47 121.6(9) . . ?
C47 C46 Ir2 112.4(6) . . ?
C47 C46 H46 114.6 . . ?
Ir2 C46A H46A 115.2 . . ?
C45A C46A Ir2 68.0(6) . . ?
C45A C46A H46A 115.2 . . ?
C45A C46A C47 122.1(9) . . ?
C47 C46A Ir2 112.2(7) . . ?
C47 C46A H46A 115.2 . . ?
C46 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C46A C47 H47C 107.9 . . ?
C46A C47 H47D 107.9 . . ?
C46A C47 C48 117.7(6) . . ?
H47A C47 H47B 107.9 . . ?
H47C C47 H47D 107.2 . . ?
C48 C47 C46 112.2(6) . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C48 C47 H47C 107.9 . . ?
C48 C47 H47D 107.9 . . ?
C41 C48 C47 114.5(4) . . ?
C41 C48 H48A 108.6 . . ?
C41 C48 H48B 108.6 . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?

_olex2_date_sample_data_collection 2020-04-16
_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 1.384
_oxdiff_exptl_absorpt_empirical_full_min 0.752
####################################################################### 
# 
# 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_wai228cult
_database_code_depnum_ccdc_archive 'CCDC 2072955'
loop_
_audit_author_name
_audit_author_address
'Herman H.-Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2019-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H43 Cl Ir P3, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C54.50 H44 Cl2 Ir P3'
_chemical_formula_weight         1054.90
_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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7955(5)
_cell_length_b                   12.1139(4)
_cell_length_c                   18.5808(6)
_cell_angle_alpha                76.851(3)
_cell_angle_beta                 88.011(3)
_cell_angle_gamma                69.189(4)
_cell_volume                     2208.99(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7939
_cell_measurement_temperature    118(20)
_cell_measurement_theta_max      73.3220
_cell_measurement_theta_min      3.9970
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    8.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12789
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.999
_diffrn_reflns_theta_min         4.012
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118(20)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 138.00   1.00    3.00    --  106.99 -30.00 150.00  106
  2  ω    -69.00  31.00   1.00    2.00    --  -40.57  57.00-120.00  100
  3  ω    -74.00  26.00   1.00    2.00    --  -40.57  77.00   0.00  100
  4  ω    -66.00  36.00   1.00    2.00    --  -40.57  37.00 150.00  102
  5  ω     29.00 138.00   1.00    3.00    --  106.99 -30.00   0.00  109
  6  ω     28.00 139.00   1.00    3.00    --  106.99 -77.00 150.00  111
  7  ω     73.00 154.00   1.00    3.00    --  106.99  77.00 -30.00   81
  8  ω     94.00 177.00   1.00    3.00    --  106.99 125.00 150.00   83
  9  ω     32.00 117.00   1.00    3.00    --  106.99-125.00   0.00   85
 10  ω     46.00 109.00   1.00    3.00    --  106.99 -94.00  90.00   63
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1404361000
_diffrn_orient_matrix_UB_12      0.0034120000
_diffrn_orient_matrix_UB_13      -0.0162797000
_diffrn_orient_matrix_UB_21      -0.0235246000
_diffrn_orient_matrix_UB_22      -0.0221913000
_diffrn_orient_matrix_UB_23      0.0834642000
_diffrn_orient_matrix_UB_31      -0.0555924000
_diffrn_orient_matrix_UB_32      0.1379934000
_diffrn_orient_matrix_UB_33      -0.0060686000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7901
_reflns_number_total             8465
_reflns_odcompleteness_completeness 98.61
_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.
 
 _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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.413
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8465
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+1.9410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2S-C1S = Cl1S-C1S
 1.72 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2S) \\sim Ueq, Uanis(Cl1S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: Cl1S(0.5) Cl2S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C33(H33), C34(H34),
  C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.44177(2) 0.39582(2) 0.25975(2) 0.01225(5) Uani 1 1 d . . . . .
Cl1 Cl 0.29544(8) 0.41072(7) 0.36657(4) 0.01860(16) Uani 1 1 d . . . . .
P1 P 0.38858(8) 0.22504(7) 0.24751(5) 0.01418(16) Uani 1 1 d . . . . .
P2 P 0.65426(8) 0.29535(7) 0.32442(5) 0.01380(16) Uani 1 1 d . . . . .
P3 P 0.43752(8) 0.59402(7) 0.24084(4) 0.01314(16) Uani 1 1 d . . . . .
C1 C 0.2580(3) 0.3374(3) 0.18481(19) 0.0176(7) Uani 1 1 d . . . . .
C2 C 0.2891(3) 0.4421(3) 0.18079(18) 0.0161(6) Uani 1 1 d . . . . .
C3 C 0.2105(4) 0.5466(3) 0.1292(2) 0.0213(7) Uani 1 1 d . . . . .
H3 H 0.2275 0.6181 0.1232 0.026 Uiso 1 1 calc R . . . .
C4 C 0.1074(4) 0.5444(3) 0.0869(2) 0.0240(8) Uani 1 1 d . . . . .
H4 H 0.0588 0.6138 0.0520 0.029 Uiso 1 1 calc R . . . .
C5 C 0.0759(4) 0.4401(3) 0.0961(2) 0.0231(7) Uani 1 1 d . . . . .
H5 H 0.0043 0.4410 0.0693 0.028 Uiso 1 1 calc R . . . .
C6 C 0.1526(4) 0.3344(3) 0.1460(2) 0.0206(7) Uani 1 1 d . . . . .
H6 H 0.1335 0.2637 0.1529 0.025 Uiso 1 1 calc R . . . .
C11 C 0.3140(3) 0.1334(3) 0.31266(19) 0.0162(6) Uani 1 1 d . . . . .
C12 C 0.1890(3) 0.1900(3) 0.3387(2) 0.0185(7) Uani 1 1 d . . . . .
H12 H 0.1466 0.2737 0.3237 0.022 Uiso 1 1 calc R . . . .
C13 C 0.1291(4) 0.1210(3) 0.3865(2) 0.0202(7) Uani 1 1 d . . . . .
H13 H 0.0467 0.1587 0.4041 0.024 Uiso 1 1 calc R . . . .
C14 C 0.1907(4) -0.0041(3) 0.4085(2) 0.0208(7) Uani 1 1 d . . . . .
H14 H 0.1492 -0.0499 0.4402 0.025 Uiso 1 1 calc R . . . .
C15 C 0.3141(4) -0.0608(3) 0.3832(2) 0.0219(7) Uani 1 1 d . . . . .
H15 H 0.3553 -0.1447 0.3976 0.026 Uiso 1 1 calc R . . . .
C16 C 0.3761(3) 0.0078(3) 0.33629(19) 0.0187(7) Uani 1 1 d . . . . .
H16 H 0.4599 -0.0302 0.3204 0.022 Uiso 1 1 calc R . . . .
C21 C 0.4875(4) 0.1150(3) 0.19526(19) 0.0187(7) Uani 1 1 d . . . . .
C22 C 0.4217(4) 0.0767(3) 0.1486(2) 0.0218(7) Uani 1 1 d . . . . .
H22 H 0.3296 0.1094 0.1432 0.026 Uiso 1 1 calc R . . . .
C23 C 0.4918(4) -0.0099(3) 0.1097(2) 0.0269(8) Uani 1 1 d . . . . .
H23 H 0.4467 -0.0346 0.0784 0.032 Uiso 1 1 calc R . . . .
C24 C 0.6286(4) -0.0590(3) 0.1178(2) 0.0313(9) Uani 1 1 d . . . . .
H24 H 0.6760 -0.1168 0.0919 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6947(4) -0.0222(4) 0.1641(3) 0.0360(10) Uani 1 1 d . . . . .
H25 H 0.7868 -0.0559 0.1697 0.043 Uiso 1 1 calc R . . . .
C26 C 0.6243(4) 0.0658(3) 0.2029(2) 0.0273(8) Uani 1 1 d . . . . .
H26 H 0.6696 0.0910 0.2337 0.033 Uiso 1 1 calc R . . . .
C31 C 0.7125(3) 0.3025(3) 0.23162(19) 0.0168(6) Uani 1 1 d . . . . .
C32 C 0.5921(3) 0.3561(3) 0.1891(2) 0.0169(7) Uani 1 1 d . . . . .
C33 C 0.5953(4) 0.3704(3) 0.11292(19) 0.0192(7) Uani 1 1 d . . . . .
H33 H 0.5170 0.4057 0.0835 0.023 Uiso 1 1 calc R . . . .
C34 C 0.7178(4) 0.3311(3) 0.0811(2) 0.0240(8) Uani 1 1 d . . . . .
H34 H 0.7203 0.3398 0.0301 0.029 Uiso 1 1 calc R . . . .
C35 C 0.8361(4) 0.2791(3) 0.1240(2) 0.0231(7) Uani 1 1 d . . . . .
H35 H 0.9164 0.2541 0.1014 0.028 Uiso 1 1 calc R . . . .
C36 C 0.8354(4) 0.2641(3) 0.2006(2) 0.0209(7) Uani 1 1 d . . . . .
H36 H 0.9139 0.2298 0.2298 0.025 Uiso 1 1 calc R . . . .
C41 C 0.7011(3) 0.1352(3) 0.37080(19) 0.0164(6) Uani 1 1 d . . . . .
C42 C 0.8327(4) 0.0575(3) 0.3715(2) 0.0204(7) Uani 1 1 d . . . . .
H42 H 0.8952 0.0872 0.3473 0.025 Uiso 1 1 calc R . . . .
C43 C 0.8708(4) -0.0639(3) 0.4082(2) 0.0235(7) Uani 1 1 d . . . . .
H43 H 0.9583 -0.1155 0.4080 0.028 Uiso 1 1 calc R . . . .
C44 C 0.7783(4) -0.1080(3) 0.4449(2) 0.0227(7) Uani 1 1 d . . . . .
H44 H 0.8038 -0.1891 0.4698 0.027 Uiso 1 1 calc R . . . .
C45 C 0.6474(4) -0.0314(3) 0.4446(2) 0.0222(7) Uani 1 1 d . . . . .
H45 H 0.5855 -0.0615 0.4693 0.027 Uiso 1 1 calc R . . . .
C46 C 0.6080(3) 0.0901(3) 0.40763(19) 0.0179(7) Uani 1 1 d . . . . .
H46 H 0.5201 0.1411 0.4074 0.022 Uiso 1 1 calc R . . . .
C51 C 0.7551(3) 0.3383(3) 0.38225(19) 0.0158(6) Uani 1 1 d . . . . .
C52 C 0.8414(4) 0.3983(3) 0.3539(2) 0.0214(7) Uani 1 1 d . . . . .
H52 H 0.8480 0.4205 0.3030 0.026 Uiso 1 1 calc R . . . .
C53 C 0.9175(4) 0.4249(3) 0.4016(2) 0.0275(8) Uani 1 1 d . . . . .
H53 H 0.9760 0.4638 0.3824 0.033 Uiso 1 1 calc R . . . .
C54 C 0.9069(4) 0.3941(3) 0.4773(2) 0.0291(9) Uani 1 1 d . . . . .
H54 H 0.9579 0.4124 0.5089 0.035 Uiso 1 1 calc R . . . .
C55 C 0.8202(4) 0.3357(3) 0.5061(2) 0.0269(8) Uani 1 1 d . . . . .
H55 H 0.8124 0.3154 0.5570 0.032 Uiso 1 1 calc R . . . .
C56 C 0.7451(4) 0.3075(3) 0.4589(2) 0.0198(7) Uani 1 1 d . . . . .
H56 H 0.6875 0.2679 0.4784 0.024 Uiso 1 1 calc R . . . .
C61 C 0.5087(4) 0.6437(3) 0.15443(19) 0.0169(7) Uani 1 1 d . . . . .
C62 C 0.6468(4) 0.5987(3) 0.1501(2) 0.0216(7) Uani 1 1 d . . . . .
H62 H 0.7003 0.5503 0.1919 0.026 Uiso 1 1 calc R . . . .
C63 C 0.7044(4) 0.6261(3) 0.0836(2) 0.0270(8) Uani 1 1 d . . . . .
H63 H 0.7962 0.5963 0.0811 0.032 Uiso 1 1 calc R . . . .
C64 C 0.6253(4) 0.6976(4) 0.0211(2) 0.0289(9) Uani 1 1 d . . . . .
H64 H 0.6641 0.7144 -0.0235 0.035 Uiso 1 1 calc R . . . .
C65 C 0.4894(4) 0.7441(3) 0.0247(2) 0.0256(8) Uani 1 1 d . . . . .
H65 H 0.4368 0.7930 -0.0174 0.031 Uiso 1 1 calc R . . . .
C66 C 0.4308(4) 0.7181(3) 0.09094(19) 0.0197(7) Uani 1 1 d . . . . .
H66 H 0.3391 0.7503 0.0932 0.024 Uiso 1 1 calc R . . . .
C71 C 0.5243(3) 0.6288(3) 0.31049(18) 0.0152(6) Uani 1 1 d . . . . .
C72 C 0.5997(4) 0.7035(3) 0.29416(19) 0.0185(7) Uani 1 1 d . . . . .
H72 H 0.6114 0.7361 0.2452 0.022 Uiso 1 1 calc R . . . .
C73 C 0.6572(4) 0.7290(3) 0.3512(2) 0.0215(7) Uani 1 1 d . . . . .
H73 H 0.7079 0.7781 0.3402 0.026 Uiso 1 1 calc R . . . .
C74 C 0.6393(4) 0.6813(3) 0.4243(2) 0.0210(7) Uani 1 1 d . . . . .
H74 H 0.6790 0.6974 0.4624 0.025 Uiso 1 1 calc R . . . .
C75 C 0.5621(4) 0.6098(3) 0.44040(19) 0.0187(7) Uani 1 1 d . . . . .
H75 H 0.5485 0.5792 0.4895 0.022 Uiso 1 1 calc R . . . .
C76 C 0.5047(3) 0.5832(3) 0.38390(19) 0.0171(7) Uani 1 1 d . . . . .
H76 H 0.4531 0.5348 0.3952 0.020 Uiso 1 1 calc R . . . .
C81 C 0.2754(3) 0.7158(3) 0.23830(18) 0.0171(7) Uani 1 1 d . . . . .
C82 C 0.2704(4) 0.8359(3) 0.2232(2) 0.0227(7) Uani 1 1 d . . . . .
H82 H 0.3476 0.8525 0.2124 0.027 Uiso 1 1 calc R . . . .
C83 C 0.1517(4) 0.9301(3) 0.2241(2) 0.0270(8) Uani 1 1 d . . . . .
H83 H 0.1491 1.0097 0.2134 0.032 Uiso 1 1 calc R . . . .
C84 C 0.0371(4) 0.9059(3) 0.2410(2) 0.0280(8) Uani 1 1 d . . . . .
H84 H -0.0429 0.9693 0.2412 0.034 Uiso 1 1 calc R . . . .
C85 C 0.0409(4) 0.7874(4) 0.2576(2) 0.0291(8) Uani 1 1 d . . . . .
H85 H -0.0363 0.7712 0.2695 0.035 Uiso 1 1 calc R . . . .
C86 C 0.1604(4) 0.6921(3) 0.2564(2) 0.0229(7) Uani 1 1 d . . . . .
H86 H 0.1628 0.6125 0.2678 0.027 Uiso 1 1 calc R . . . .
Cl1S Cl -0.0036(7) 1.1142(6) -0.0351(4) 0.138(2) Uani 0.5 1 d D U P A -1
Cl2S Cl -0.1140(7) 0.9214(6) -0.0165(4) 0.141(2) Uani 0.5 1 d D U P A -1
C1S C -0.075(2) 1.025(2) 0.0142(13) 0.147(9) Uani 0.5 1 d D U P A -1
H1SA H -0.1564 1.0780 0.0300 0.177 Uiso 0.5 1 calc R . P A -1
H1SB H -0.0179 0.9816 0.0585 0.177 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.4921(8) . ?
Ir1 P1 2.3935(8) . ?
Ir1 P2 2.3937(8) . ?
Ir1 P3 2.3300(8) . ?
Ir1 C2 2.079(3) . ?
Ir1 C32 2.044(4) . ?
P1 C1 1.796(3) . ?
P1 C11 1.817(3) . ?
P1 C21 1.835(4) . ?
P2 C31 1.809(4) . ?
P2 C41 1.826(3) . ?
P2 C51 1.830(3) . ?
P3 C61 1.826(3) . ?
P3 C71 1.828(3) . ?
P3 C81 1.839(3) . ?
C1 C2 1.409(5) . ?
C1 C6 1.384(5) . ?
C2 C3 1.408(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.394(5) . ?
C11 C12 1.404(5) . ?
C11 C16 1.396(5) . ?
C12 C13 1.383(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.386(5) . ?
C15 C16 1.387(5) . ?
C21 C22 1.390(5) . ?
C21 C26 1.381(5) . ?
C22 C23 1.392(5) . ?
C23 C24 1.381(6) . ?
C24 C25 1.375(6) . ?
C25 C26 1.404(5) . ?
C31 C32 1.405(5) . ?
C31 C36 1.393(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.397(5) . ?
C34 C35 1.391(5) . ?
C35 C36 1.392(5) . ?
C41 C42 1.397(5) . ?
C41 C46 1.396(5) . ?
C42 C43 1.390(5) . ?
C43 C44 1.383(5) . ?
C44 C45 1.387(5) . ?
C45 C46 1.391(5) . ?
C51 C52 1.394(5) . ?
C51 C56 1.399(5) . ?
C52 C53 1.391(5) . ?
C53 C54 1.382(6) . ?
C54 C55 1.389(6) . ?
C55 C56 1.387(5) . ?
C61 C62 1.401(5) . ?
C61 C66 1.399(5) . ?
C62 C63 1.388(5) . ?
C63 C64 1.384(6) . ?
C64 C65 1.377(6) . ?
C65 C66 1.388(5) . ?
C71 C72 1.398(5) . ?
C71 C76 1.389(5) . ?
C72 C73 1.391(5) . ?
C73 C74 1.386(5) . ?
C74 C75 1.383(5) . ?
C75 C76 1.390(5) . ?
C81 C82 1.399(5) . ?
C81 C86 1.384(5) . ?
C82 C83 1.384(5) . ?
C83 C84 1.380(6) . ?
C84 C85 1.384(6) . ?
C85 C86 1.397(5) . ?
Cl1S C1S 1.638(15) . ?
Cl2S C1S 1.675(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 Cl1 87.73(3) . . ?
P1 Ir1 P2 100.61(3) . . ?
P2 Ir1 Cl1 100.01(3) . . ?
P3 Ir1 Cl1 94.51(3) . . ?
P3 Ir1 P1 160.86(3) . . ?
P3 Ir1 P2 97.72(3) . . ?
C2 Ir1 Cl1 95.18(10) . . ?
C2 Ir1 P1 67.28(9) . . ?
C2 Ir1 P2 160.24(10) . . ?
C2 Ir1 P3 93.58(9) . . ?
C32 Ir1 Cl1 167.47(10) . . ?
C32 Ir1 P1 90.88(9) . . ?
C32 Ir1 P2 68.01(10) . . ?
C32 Ir1 P3 90.88(9) . . ?
C32 Ir1 C2 95.77(13) . . ?
C1 P1 Ir1 83.72(11) . . ?
C1 P1 C11 107.43(16) . . ?
C1 P1 C21 106.70(16) . . ?
C11 P1 Ir1 129.58(11) . . ?
C11 P1 C21 101.15(16) . . ?
C21 P1 Ir1 122.98(12) . . ?
C31 P2 Ir1 82.74(11) . . ?
C31 P2 C41 107.39(15) . . ?
C31 P2 C51 111.22(16) . . ?
C41 P2 Ir1 118.38(11) . . ?
C41 P2 C51 98.80(15) . . ?
C51 P2 Ir1 134.76(11) . . ?
C61 P3 Ir1 113.38(11) . . ?
C61 P3 C71 103.58(16) . . ?
C61 P3 C81 103.82(16) . . ?
C71 P3 Ir1 117.47(10) . . ?
C71 P3 C81 98.58(15) . . ?
C81 P3 Ir1 117.80(11) . . ?
C2 C1 P1 101.4(2) . . ?
C6 C1 P1 134.1(3) . . ?
C6 C1 C2 124.5(3) . . ?
C1 C2 Ir1 107.0(2) . . ?
C3 C2 Ir1 137.5(3) . . ?
C3 C2 C1 115.5(3) . . ?
C4 C3 C2 120.9(3) . . ?
C5 C4 C3 121.2(3) . . ?
C6 C5 C4 119.4(3) . . ?
C1 C6 C5 118.2(3) . . ?
C12 C11 P1 119.2(3) . . ?
C16 C11 P1 121.8(3) . . ?
C16 C11 C12 119.0(3) . . ?
C13 C12 C11 119.8(3) . . ?
C12 C13 C14 120.6(3) . . ?
C15 C14 C13 120.0(3) . . ?
C14 C15 C16 119.8(3) . . ?
C15 C16 C11 120.7(3) . . ?
C22 C21 P1 118.6(3) . . ?
C26 C21 P1 122.2(3) . . ?
C26 C21 C22 119.1(3) . . ?
C21 C22 C23 120.9(4) . . ?
C24 C23 C22 119.6(4) . . ?
C25 C24 C23 119.9(4) . . ?
C24 C25 C26 120.5(4) . . ?
C21 C26 C25 119.8(4) . . ?
C32 C31 P2 101.3(2) . . ?
C36 C31 P2 135.8(3) . . ?
C36 C31 C32 122.8(3) . . ?
C31 C32 Ir1 107.8(2) . . ?
C33 C32 Ir1 133.4(3) . . ?
C33 C32 C31 118.8(3) . . ?
C32 C33 C34 119.0(3) . . ?
C35 C34 C33 121.5(3) . . ?
C34 C35 C36 120.5(3) . . ?
C35 C36 C31 117.4(3) . . ?
C42 C41 P2 119.6(3) . . ?
C46 C41 P2 120.9(3) . . ?
C46 C41 C42 119.5(3) . . ?
C43 C42 C41 120.4(3) . . ?
C44 C43 C42 119.9(3) . . ?
C43 C44 C45 120.1(3) . . ?
C44 C45 C46 120.5(3) . . ?
C45 C46 C41 119.7(3) . . ?
C52 C51 P2 123.5(3) . . ?
C52 C51 C56 119.0(3) . . ?
C56 C51 P2 117.5(3) . . ?
C53 C52 C51 120.1(4) . . ?
C54 C53 C52 120.4(4) . . ?
C53 C54 C55 120.0(3) . . ?
C56 C55 C54 119.9(4) . . ?
C55 C56 C51 120.5(4) . . ?
C62 C61 P3 118.5(3) . . ?
C66 C61 P3 122.7(3) . . ?
C66 C61 C62 118.6(3) . . ?
C63 C62 C61 120.4(4) . . ?
C64 C63 C62 120.1(4) . . ?
C65 C64 C63 120.4(4) . . ?
C64 C65 C66 120.1(4) . . ?
C65 C66 C61 120.5(4) . . ?
C72 C71 P3 124.2(3) . . ?
C76 C71 P3 116.2(3) . . ?
C76 C71 C72 119.4(3) . . ?
C73 C72 C71 120.0(3) . . ?
C74 C73 C72 120.2(3) . . ?
C75 C74 C73 119.7(3) . . ?
C74 C75 C76 120.5(3) . . ?
C71 C76 C75 120.1(3) . . ?
C82 C81 P3 118.5(3) . . ?
C86 C81 P3 122.3(3) . . ?
C86 C81 C82 119.1(3) . . ?
C83 C82 C81 120.6(4) . . ?
C84 C83 C82 120.0(4) . . ?
C83 C84 C85 120.1(3) . . ?
C84 C85 C86 120.1(4) . . ?
C81 C86 C85 120.2(4) . . ?
Cl1S C1S Cl2S 124.2(14) . . ?

_olex2_date_sample_data_collection 2019-02-22
_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 1.434
_oxdiff_exptl_absorpt_empirical_full_min 0.787
####################################################################### 
# 
# 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_wai263a_173k
_database_code_depnum_ccdc_archive 'CCDC 2072953'
loop_
_audit_author_name
_audit_author_address
'Herman H.-Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H55 Ir N2 O, C6 H14'
_chemical_formula_sum            'C57 H69 Ir N2 O'
_chemical_formula_weight         990.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ir P4 Cl4 O4 C80 H78 '
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.19411(12)
_cell_length_b                   13.27153(11)
_cell_length_c                   26.6663(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.5650(8)
_cell_angle_gamma                90
_cell_volume                     5018.30(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21289
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.2980
_cell_measurement_theta_min      3.1040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31708
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.402
_diffrn_reflns_theta_min         4.451
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00 146.00   1.00    5.00    --  112.00 178.00  60.00   79
  2  ω    -69.00  32.00   1.00    2.00    --  -41.01  57.00 120.00  101
  3  ω   -108.00 -74.00   1.00    2.00    --  -41.01-149.00  73.00   34
  4  ω   -112.00 -17.00   1.00    2.00    --  -41.01 -37.00-120.00   95
  5  ω   -115.00 -27.00   1.00    2.00    --  -41.01 -37.00 -30.00   88
  6  ω     43.00  96.00   1.00    2.00    --   41.01-123.00-123.00   53
  7  ω    111.00 137.00   1.00    5.00    --  112.00 111.00  30.00   26
  8  ω     92.00 176.00   1.00    5.00    --  112.00  45.00-150.00   84
  9  ω    104.00 178.00   1.00    5.00    --  112.00  77.00 150.00   74
 10  ω     40.00 132.00   1.00    5.00    --  112.00 -30.00  30.00   92
 11  ω     39.00 109.00   1.00    5.00    --  112.00-111.00-120.00   70
 12  ω    149.00 178.00   1.00    5.00    --  112.00 111.00  30.00   29
 13  ω     36.00 109.00   1.00    5.00    --  112.00-111.00  30.00   73
 14  ω     36.00 144.00   1.00    5.00    --  112.00 -77.00  60.00  108
 15  ω     41.00 134.00   1.00    5.00    --  112.00 -30.00-180.00   93
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1071899000
_diffrn_orient_matrix_UB_12      -0.0165246000
_diffrn_orient_matrix_UB_13      0.0073190000
_diffrn_orient_matrix_UB_21      0.0074801000
_diffrn_orient_matrix_UB_22      -0.0120099000
_diffrn_orient_matrix_UB_23      -0.0571566000
_diffrn_orient_matrix_UB_31      0.0161823000
_diffrn_orient_matrix_UB_32      0.1142207000
_diffrn_orient_matrix_UB_33      -0.0050192000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9572
_reflns_number_total             10304
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         10304
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+3.5793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0530
_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
 C5SA-C6SA = C4SA-C5SA = C3SA-C4SA = C2SA-C3SA = C1SA-C2SA
 1.52 with sigma of 0.02
 C5S-C6S = C4S-C5S = C3S-C4S = C2S-C3S = C1S-C2S
 1.52 with sigma of 0.02
 C5S-C3S
 2.45 with sigma of 0.04
 C3S-C1S
 2.45 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C4S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4SA) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C1S, C2S, C3S, C4S, C5S, C6S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1SA, C2SA, C3SA, C4SA, C5SA, C6SA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) C5S(0.5)
 H5SA(0.5) H5SB(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5) C1SA(0.5) H1SD(0.5)
 H1SE(0.5) H1SF(0.5) C2SA(0.5) H2SC(0.5) H2SD(0.5) C3SA(0.5) H3SC(0.5)
 H3SD(0.5) C4SA(0.5) H4SC(0.5) H4SD(0.5) C5SA(0.5) H5SC(0.5) H5SD(0.5)
 C6SA(0.5) H6SD(0.5) H6SE(0.5) H6SF(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C2SA(H2SC,
 H2SD), C3SA(H3SC,H3SD), C4SA(H4SC,H4SD), C5SA(H5SC,H5SD)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C13(H13), C15(H15), C16(H16), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C34(H34), C43(H43), C45(H45), C46(H46), C52(H52),
  C53(H53), C55(H55), C56(H56)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C1S(H1SA,H1SB,H1SC), C6S(H6SA,H6SB,H6SC), C1SA(H1SD,H1SE,
 H1SF), C6SA(H6SD,H6SE,H6SF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.24807(2) 0.67520(2) 0.23661(2) 0.01828(3) Uani 1 1 d . . . . .
O1 O 0.13535(12) 0.50644(13) 0.18380(7) 0.0403(4) Uani 1 1 d . . . . .
N1 N 0.13274(12) 0.76237(13) 0.22677(7) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.37498(12) 0.60384(12) 0.25926(6) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.06717(15) 0.75915(16) 0.26205(8) 0.0267(4) Uani 1 1 d . . . . .
C2 C -0.00887(18) 0.82533(19) 0.25822(10) 0.0360(5) Uani 1 1 d . . . . .
H2 H -0.0552 0.8237 0.2818 0.043 Uiso 1 1 calc R U . . .
C3 C -0.01485(18) 0.8936(2) 0.21899(10) 0.0399(6) Uani 1 1 d . . . . .
H3 H -0.0655 0.9380 0.2161 0.048 Uiso 1 1 calc R U . . .
C4 C 0.05418(18) 0.89604(19) 0.18398(9) 0.0356(5) Uani 1 1 d . . . . .
H4 H 0.0502 0.9422 0.1577 0.043 Uiso 1 1 calc R U . . .
C5 C 0.12932(16) 0.82931(16) 0.18824(8) 0.0270(4) Uani 1 1 d . . . . .
C6 C 0.18365(15) 0.56614(16) 0.20138(8) 0.0259(4) Uani 1 1 d . . . . .
C11 C 0.08872(15) 0.68624(16) 0.30239(8) 0.0247(4) Uani 1 1 d . . . . .
C12 C 0.17558(14) 0.63408(15) 0.30027(7) 0.0212(4) Uani 1 1 d . . . . .
C13 C 0.19774(14) 0.56600(15) 0.33887(7) 0.0219(4) Uani 1 1 d . . . . .
H13 H 0.2543 0.5308 0.3382 0.026 Uiso 1 1 calc R U . . .
C14 C 0.13843(15) 0.54827(15) 0.37871(8) 0.0240(4) Uani 1 1 d . . . . .
C15 C 0.05434(16) 0.60259(17) 0.37971(8) 0.0288(4) Uani 1 1 d . . . . .
H15 H 0.0145 0.5931 0.4061 0.035 Uiso 1 1 calc R U . . .
C16 C 0.02939(16) 0.67060(17) 0.34181(9) 0.0300(5) Uani 1 1 d . . . . .
H16 H -0.0271 0.7058 0.3428 0.036 Uiso 1 1 calc R U . . .
C17 C 0.16794(16) 0.47218(18) 0.41957(8) 0.0295(4) Uani 1 1 d . . . . .
C18 C 0.0926(2) 0.4589(3) 0.45839(11) 0.0539(8) Uani 1 1 d . . . . .
H18A H 0.1126 0.4082 0.4822 0.081 Uiso 1 1 calc R U . . .
H18B H 0.0343 0.4386 0.4417 0.081 Uiso 1 1 calc R U . . .
H18C H 0.0836 0.5215 0.4755 0.081 Uiso 1 1 calc R U . . .
C19 C 0.25919(19) 0.5089(2) 0.44655(9) 0.0382(5) Uani 1 1 d . . . . .
H19A H 0.3071 0.5174 0.4226 0.057 Uiso 1 1 calc R U . . .
H19B H 0.2798 0.4601 0.4713 0.057 Uiso 1 1 calc R U . . .
H19C H 0.2479 0.5721 0.4627 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1850(2) 0.36879(18) 0.39574(10) 0.0385(5) Uani 1 1 d . . . . .
H20A H 0.2335 0.3746 0.3719 0.058 Uiso 1 1 calc R U . . .
H20B H 0.1279 0.3456 0.3790 0.058 Uiso 1 1 calc R U . . .
H20C H 0.2045 0.3216 0.4214 0.058 Uiso 1 1 calc R U . . .
C21 C 0.21146(16) 0.82498(15) 0.15704(8) 0.0264(4) Uani 1 1 d . . . . .
C22 C 0.28475(15) 0.75722(15) 0.17240(8) 0.0234(4) Uani 1 1 d . . . . .
C23 C 0.36398(16) 0.75606(16) 0.14356(8) 0.0271(4) Uani 1 1 d . . . . .
H23 H 0.4145 0.7154 0.1540 0.032 Uiso 1 1 calc R U . . .
C24 C 0.37178(17) 0.81320(17) 0.09945(9) 0.0313(5) Uani 1 1 d . . . . .
C25 C 0.29780(18) 0.87799(19) 0.08581(9) 0.0357(5) Uani 1 1 d . . . . .
H25 H 0.3013 0.9172 0.0571 0.043 Uiso 1 1 calc R U . . .
C26 C 0.21908(17) 0.88483(18) 0.11445(9) 0.0327(5) Uani 1 1 d . . . . .
H26 H 0.1710 0.9296 0.1052 0.039 Uiso 1 1 calc R U . . .
C27 C 0.45867(19) 0.8009(2) 0.06788(11) 0.0424(6) Uani 1 1 d . . . . .
C28 C 0.4532(3) 0.8658(3) 0.02046(15) 0.0808(14) Uani 1 1 d . . . . .
H28A H 0.3986 0.8471 0.0000 0.121 Uiso 1 1 calc R U . . .
H28B H 0.5089 0.8556 0.0019 0.121 Uiso 1 1 calc R U . . .
H28C H 0.4487 0.9355 0.0297 0.121 Uiso 1 1 calc R U . . .
C29 C 0.4672(3) 0.6904(2) 0.05242(13) 0.0575(8) Uani 1 1 d . . . . .
H29A H 0.4728 0.6490 0.0819 0.086 Uiso 1 1 calc R U . . .
H29B H 0.5221 0.6819 0.0331 0.086 Uiso 1 1 calc R U . . .
H29C H 0.4121 0.6710 0.0326 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5476(2) 0.8309(3) 0.09902(15) 0.0628(9) Uani 1 1 d . . . . .
H30A H 0.5457 0.9017 0.1063 0.094 Uiso 1 1 calc R U . . .
H30B H 0.6023 0.8162 0.0804 0.094 Uiso 1 1 calc R U . . .
H30C H 0.5505 0.7936 0.1299 0.094 Uiso 1 1 calc R U . . .
C31 C 0.42733(14) 0.65634(15) 0.29517(8) 0.0229(4) Uani 1 1 d . . . . .
C32 C 0.50587(17) 0.61312(18) 0.31986(9) 0.0318(5) Uani 1 1 d . . . . .
H32 H 0.5404 0.6499 0.3440 0.038 Uiso 1 1 calc R U . . .
C33 C 0.53283(18) 0.5160(2) 0.30865(9) 0.0384(6) Uani 1 1 d . . . . .
H33 H 0.5841 0.4861 0.3257 0.046 Uiso 1 1 calc R U . . .
C34 C 0.48187(18) 0.46450(18) 0.27153(9) 0.0356(5) Uani 1 1 d . . . . .
H34 H 0.4995 0.3995 0.2629 0.043 Uiso 1 1 calc R U . . .
C35 C 0.40407(15) 0.50958(16) 0.24697(8) 0.0252(4) Uani 1 1 d . . . . .
C41 C 0.39423(15) 0.75853(15) 0.30518(8) 0.0233(4) Uani 1 1 d . . . . .
C42 C 0.31084(15) 0.78746(15) 0.27969(8) 0.0229(4) Uani 1 1 d . . . . .
C43 C 0.27772(16) 0.88540(16) 0.28683(9) 0.0293(4) Uani 1 1 d . . . . .
H43 H 0.2224 0.9056 0.2697 0.035 Uiso 1 1 calc R U . . .
C44 C 0.32457(18) 0.95361(17) 0.31857(9) 0.0339(5) Uani 1 1 d . . . . .
C45 C 0.40753(17) 0.92159(17) 0.34419(9) 0.0331(5) Uani 1 1 d . . . . .
H45 H 0.4397 0.9658 0.3660 0.040 Uiso 1 1 calc R U . . .
C46 C 0.44242(16) 0.82568(16) 0.33768(9) 0.0289(4) Uani 1 1 d . . . . .
H46 H 0.4978 0.8057 0.3548 0.035 Uiso 1 1 calc R U . . .
C47 C 0.2898(2) 1.06176(19) 0.32552(12) 0.0474(7) Uani 1 1 d . . . . .
C48 C 0.1959(3) 1.0818(3) 0.29729(19) 0.0951(17) Uani 1 1 d . . . . .
H48A H 0.1484 1.0387 0.3102 0.143 Uiso 1 1 calc R U . . .
H48B H 0.2021 1.0683 0.2622 0.143 Uiso 1 1 calc R U . . .
H48C H 0.1783 1.1509 0.3017 0.143 Uiso 1 1 calc R U . . .
C49 C 0.2801(3) 1.0840(2) 0.38154(13) 0.0555(8) Uani 1 1 d . . . . .
H49A H 0.3392 1.0715 0.3993 0.083 Uiso 1 1 calc R U . . .
H49B H 0.2325 1.0411 0.3946 0.083 Uiso 1 1 calc R U . . .
H49C H 0.2625 1.1532 0.3858 0.083 Uiso 1 1 calc R U . . .
C50 C 0.3635(3) 1.1343(2) 0.30530(13) 0.0653(10) Uani 1 1 d . . . . .
H50A H 0.3438 1.2026 0.3104 0.098 Uiso 1 1 calc R U . . .
H50B H 0.3697 1.1225 0.2701 0.098 Uiso 1 1 calc R U . . .
H50C H 0.4232 1.1232 0.3228 0.098 Uiso 1 1 calc R U . . .
C51 C 0.35599(15) 0.45154(15) 0.20569(8) 0.0250(4) Uani 1 1 d . . . . .
C52 C 0.35267(16) 0.48688(16) 0.15640(8) 0.0270(4) Uani 1 1 d . . . . .
H52 H 0.3748 0.5512 0.1496 0.032 Uiso 1 1 calc R U . . .
C53 C 0.31677(16) 0.42712(17) 0.11760(8) 0.0296(4) Uani 1 1 d . . . . .
H53 H 0.3152 0.4522 0.0850 0.035 Uiso 1 1 calc R U . . .
C54 C 0.28287(16) 0.33027(17) 0.12604(9) 0.0300(5) Uani 1 1 d . . . . .
C55 C 0.28544(18) 0.29620(17) 0.17528(9) 0.0335(5) Uani 1 1 d . . . . .
H55 H 0.2622 0.2324 0.1822 0.040 Uiso 1 1 calc R U . . .
C56 C 0.32216(18) 0.35561(17) 0.21444(9) 0.0323(5) Uani 1 1 d . . . . .
H56 H 0.3240 0.3305 0.2470 0.039 Uiso 1 1 calc R U . . .
C57 C 0.24487(19) 0.2656(2) 0.08183(10) 0.0394(6) Uani 1 1 d . . . . .
C58 C 0.3166(3) 0.2634(3) 0.04155(14) 0.0840(15) Uani 1 1 d . . . . .
H58A H 0.3240 0.3300 0.0282 0.126 Uiso 1 1 calc R U . . .
H58B H 0.2953 0.2187 0.0151 0.126 Uiso 1 1 calc R U . . .
H58C H 0.3760 0.2401 0.0557 0.126 Uiso 1 1 calc R U . . .
C59 C 0.2260(2) 0.1565(2) 0.09768(13) 0.0537(8) Uani 1 1 d . . . . .
H59A H 0.2835 0.1268 0.1110 0.081 Uiso 1 1 calc R U . . .
H59B H 0.2029 0.1186 0.0691 0.081 Uiso 1 1 calc R U . . .
H59C H 0.1798 0.1560 0.1229 0.081 Uiso 1 1 calc R U . . .
C60 C 0.1516(3) 0.3096(3) 0.06174(14) 0.0631(9) Uani 1 1 d . . . . .
H60A H 0.1088 0.3145 0.0885 0.095 Uiso 1 1 calc R U . . .
H60B H 0.1249 0.2666 0.0359 0.095 Uiso 1 1 calc R U . . .
H60C H 0.1622 0.3754 0.0482 0.095 Uiso 1 1 calc R U . . .
C1S C -0.0250(10) 0.6118(17) 0.0747(6) 0.200(9) Uani 0.5 1 d D U P A 1
H1SA H -0.0610 0.6729 0.0765 0.300 Uiso 0.5 1 calc R U P A 1
H1SB H -0.0388 0.5691 0.1025 0.300 Uiso 0.5 1 calc R U P A 1
H1SC H -0.0413 0.5776 0.0438 0.300 Uiso 0.5 1 calc R U P A 1
C2S C 0.0756(10) 0.6360(16) 0.0768(5) 0.149(5) Uani 0.5 1 d D U P A 1
H2SA H 0.0895 0.6985 0.0945 0.179 Uiso 0.5 1 calc R U P A 1
H2SB H 0.1140 0.5819 0.0912 0.179 Uiso 0.5 1 calc R U P A 1
C3S C 0.0840(8) 0.6451(10) 0.0247(4) 0.111(2) Uani 0.5 1 d D U P A 1
H3SA H 0.0776 0.7158 0.0161 0.133 Uiso 0.5 1 calc R U P A 1
H3SB H 0.0311 0.6100 0.0083 0.133 Uiso 0.5 1 calc R U P A 1
C4S C 0.1776(8) 0.6045(8) 0.0014(4) 0.090(2) Uani 0.5 1 d D U P A 1
H4SA H 0.2288 0.5922 0.0260 0.109 Uiso 0.5 1 calc R U P A 1
H4SB H 0.1680 0.5473 -0.0209 0.109 Uiso 0.5 1 calc R U P A 1
C5S C 0.1839(8) 0.7059(8) -0.0257(4) 0.088(2) Uani 0.5 1 d D U P A 1
H5SA H 0.1242 0.7413 -0.0247 0.105 Uiso 0.5 1 calc R U P A 1
H5SB H 0.2324 0.7475 -0.0094 0.105 Uiso 0.5 1 calc R U P A 1
C6S C 0.2076(10) 0.6849(10) -0.0795(4) 0.089(4) Uani 0.5 1 d D U P A 1
H6SA H 0.2649 0.6467 -0.0800 0.134 Uiso 0.5 1 calc R U P A 1
H6SB H 0.2155 0.7475 -0.0969 0.134 Uiso 0.5 1 calc R U P A 1
H6SC H 0.1573 0.6473 -0.0959 0.134 Uiso 0.5 1 calc R U P A 1
C1SA C -0.0083(6) 0.6392(8) 0.1065(4) 0.086(2) Uani 0.5 1 d D U P B 2
H1SD H 0.0011 0.5684 0.1121 0.129 Uiso 0.5 1 calc R U P B 2
H1SE H -0.0744 0.6526 0.1012 0.129 Uiso 0.5 1 calc R U P B 2
H1SF H 0.0159 0.6761 0.1352 0.129 Uiso 0.5 1 calc R U P B 2
C2SA C 0.0424(9) 0.6708(11) 0.0611(6) 0.123(4) Uani 0.5 1 d D U P B 2
H2SC H 0.0490 0.7436 0.0614 0.148 Uiso 0.5 1 calc R U P B 2
H2SD H 0.0047 0.6524 0.0313 0.148 Uiso 0.5 1 calc R U P B 2
C3SA C 0.1398(7) 0.6232(8) 0.0584(4) 0.096(2) Uani 0.5 1 d D U P B 2
H3SC H 0.1844 0.6522 0.0829 0.115 Uiso 0.5 1 calc R U P B 2
H3SD H 0.1375 0.5508 0.0630 0.115 Uiso 0.5 1 calc R U P B 2
C4SA C 0.1633(12) 0.6510(12) 0.0053(5) 0.132(3) Uani 0.5 1 d D U P B 2
H4SC H 0.1912 0.7158 0.0140 0.158 Uiso 0.5 1 calc R U P B 2
H4SD H 0.2176 0.6068 0.0040 0.158 Uiso 0.5 1 calc R U P B 2
C5SA C 0.1554(13) 0.6697(19) -0.0475(6) 0.216(11) Uani 0.5 1 d D U P B 2
H5SC H 0.1114 0.7246 -0.0540 0.260 Uiso 0.5 1 calc R U P B 2
H5SD H 0.1303 0.6102 -0.0644 0.260 Uiso 0.5 1 calc R U P B 2
C6SA C 0.2493(12) 0.6965(12) -0.0688(5) 0.115(5) Uani 0.5 1 d D U P B 2
H6SD H 0.2567 0.7684 -0.0689 0.173 Uiso 0.5 1 calc R U P B 2
H6SE H 0.2512 0.6715 -0.1025 0.173 Uiso 0.5 1 calc R U P B 2
H6SF H 0.2994 0.6667 -0.0485 0.173 Uiso 0.5 1 calc R U P B 2


_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 N1 2.0122(17) . ?
Ir1 N2 2.0998(16) . ?
Ir1 C6 1.933(2) . ?
Ir1 C12 2.096(2) . ?
Ir1 C22 2.114(2) . ?
Ir1 C42 2.060(2) . ?
O1 C6 1.135(3) . ?
N1 C1 1.353(3) . ?
N1 C5 1.357(3) . ?
N2 C31 1.375(3) . ?
N2 C35 1.362(3) . ?
C1 C2 1.392(3) . ?
C1 C11 1.469(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(3) . ?
C5 C21 1.463(3) . ?
C11 C12 1.417(3) . ?
C11 C16 1.392(3) . ?
C12 C13 1.395(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.405(3) . ?
C14 C15 1.396(3) . ?
C14 C17 1.530(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.532(3) . ?
C17 C19 1.533(3) . ?
C17 C20 1.536(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.421(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.391(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.408(3) . ?
C24 C25 1.393(3) . ?
C24 C27 1.533(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.529(4) . ?
C27 C29 1.530(4) . ?
C27 C30 1.532(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.393(3) . ?
C31 C41 1.464(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(3) . ?
C35 C51 1.484(3) . ?
C41 C42 1.392(3) . ?
C41 C46 1.400(3) . ?
C42 C43 1.398(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(3) . ?
C44 C45 1.401(3) . ?
C44 C47 1.532(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.524(5) . ?
C47 C49 1.535(4) . ?
C47 C50 1.538(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.395(3) . ?
C51 C56 1.384(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.394(3) . ?
C54 C55 1.388(3) . ?
C54 C57 1.537(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.391(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.513(4) . ?
C57 C59 1.534(4) . ?
C57 C60 1.522(4) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S C2S 1.462(14) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S C3S 1.404(13) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S C4S 1.586(13) . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S C5S 1.532(12) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C5S C6S 1.516(12) . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
C1SA H1SD 0.9600 . ?
C1SA H1SE 0.9600 . ?
C1SA H1SF 0.9600 . ?
C1SA C2SA 1.494(13) . ?
C2SA H2SC 0.9700 . ?
C2SA H2SD 0.9700 . ?
C2SA C3SA 1.524(12) . ?
C3SA H3SC 0.9700 . ?
C3SA H3SD 0.9700 . ?
C3SA C4SA 1.515(14) . ?
C4SA H4SC 0.9700 . ?
C4SA H4SD 0.9700 . ?
C4SA C5SA 1.428(15) . ?
C5SA H5SC 0.9700 . ?
C5SA H5SD 0.9700 . ?
C5SA C6SA 1.514(16) . ?
C6SA H6SD 0.9600 . ?
C6SA H6SE 0.9600 . ?
C6SA H6SF 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 168.31(7) . . ?
N1 Ir1 C12 80.17(8) . . ?
N1 Ir1 C22 80.02(8) . . ?
N1 Ir1 C42 89.19(8) . . ?
N2 Ir1 C22 103.07(7) . . ?
C6 Ir1 N1 90.16(8) . . ?
C6 Ir1 N2 100.56(8) . . ?
C6 Ir1 C12 87.71(8) . . ?
C6 Ir1 C22 96.91(8) . . ?
C6 Ir1 C42 174.97(8) . . ?
C12 Ir1 N2 95.48(7) . . ?
C12 Ir1 C22 159.66(8) . . ?
C42 Ir1 N2 79.73(7) . . ?
C42 Ir1 C12 87.27(8) . . ?
C42 Ir1 C22 87.89(8) . . ?
C1 N1 Ir1 118.16(14) . . ?
C1 N1 C5 122.98(18) . . ?
C5 N1 Ir1 118.45(15) . . ?
C31 N2 Ir1 113.68(13) . . ?
C35 N2 Ir1 127.62(14) . . ?
C35 N2 C31 118.22(17) . . ?
N1 C1 C2 119.0(2) . . ?
N1 C1 C11 113.75(18) . . ?
C2 C1 C11 127.2(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 118.8(2) . . ?
N1 C5 C21 113.71(18) . . ?
C4 C5 C21 127.4(2) . . ?
O1 C6 Ir1 170.77(19) . . ?
C12 C11 C1 116.46(19) . . ?
C16 C11 C1 122.56(19) . . ?
C16 C11 C12 120.94(19) . . ?
C11 C12 Ir1 111.38(14) . . ?
C13 C12 Ir1 131.57(15) . . ?
C13 C12 C11 117.05(18) . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 122.93(19) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C17 119.66(19) . . ?
C15 C14 C13 118.03(19) . . ?
C15 C14 C17 122.30(19) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C14 C17 C18 112.3(2) . . ?
C14 C17 C19 108.85(19) . . ?
C14 C17 C20 109.77(18) . . ?
C18 C17 C19 108.7(2) . . ?
C18 C17 C20 107.8(2) . . ?
C19 C17 C20 109.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C5 116.90(19) . . ?
C26 C21 C5 122.3(2) . . ?
C26 C21 C22 120.8(2) . . ?
C21 C22 Ir1 110.84(15) . . ?
C23 C22 Ir1 132.60(16) . . ?
C23 C22 C21 116.56(19) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.5(2) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C27 119.8(2) . . ?
C25 C24 C23 117.6(2) . . ?
C25 C24 C27 122.6(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C24 112.5(2) . . ?
C28 C27 C29 108.6(3) . . ?
C28 C27 C30 108.2(3) . . ?
C29 C27 C24 109.0(2) . . ?
C29 C27 C30 108.8(3) . . ?
C30 C27 C24 109.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 121.10(19) . . ?
N2 C31 C41 115.38(18) . . ?
C32 C31 C41 123.5(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(2) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
N2 C35 C34 121.6(2) . . ?
N2 C35 C51 121.39(18) . . ?
C34 C35 C51 117.01(19) . . ?
C42 C41 C31 116.06(18) . . ?
C42 C41 C46 120.52(19) . . ?
C46 C41 C31 123.4(2) . . ?
C41 C42 Ir1 114.20(15) . . ?
C41 C42 C43 118.27(19) . . ?
C43 C42 Ir1 127.51(16) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.3(2) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C45 118.0(2) . . ?
C43 C44 C47 122.5(2) . . ?
C45 C44 C47 119.6(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C44 C47 C49 110.0(2) . . ?
C44 C47 C50 108.5(3) . . ?
C48 C47 C44 112.5(2) . . ?
C48 C47 C49 109.4(3) . . ?
C48 C47 C50 108.1(3) . . ?
C49 C47 C50 108.3(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C35 121.29(19) . . ?
C56 C51 C35 120.2(2) . . ?
C56 C51 C52 118.1(2) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(2) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 121.8(2) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 C57 120.2(2) . . ?
C55 C54 C53 117.3(2) . . ?
C55 C54 C57 122.5(2) . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.3(2) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C55 121.1(2) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C54 109.3(2) . . ?
C58 C57 C59 108.0(3) . . ?
C58 C57 C60 111.1(3) . . ?
C59 C57 C54 112.0(2) . . ?
C60 C57 C54 109.0(2) . . ?
C60 C57 C59 107.4(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1S C2S H2SA 112.5 . . ?
C1S C2S H2SB 112.5 . . ?
H2SA C2S H2SB 110.0 . . ?
C3S C2S C1S 96.2(12) . . ?
C3S C2S H2SA 112.5 . . ?
C3S C2S H2SB 112.5 . . ?
C2S C3S H3SA 107.8 . . ?
C2S C3S H3SB 107.8 . . ?
C2S C3S C4S 117.9(12) . . ?
H3SA C3S H3SB 107.2 . . ?
C4S C3S H3SA 107.8 . . ?
C4S C3S H3SB 107.8 . . ?
C3S C4S H4SA 114.1 . . ?
C3S C4S H4SB 114.1 . . ?
H4SA C4S H4SB 111.3 . . ?
C5S C4S C3S 87.3(8) . . ?
C5S C4S H4SA 114.1 . . ?
C5S C4S H4SB 114.1 . . ?
C4S C5S H5SA 110.1 . . ?
C4S C5S H5SB 110.1 . . ?
H5SA C5S H5SB 108.5 . . ?
C6S C5S C4S 107.8(9) . . ?
C6S C5S H5SA 110.1 . . ?
C6S C5S H5SB 110.1 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
H1SD C1SA H1SE 109.5 . . ?
H1SD C1SA H1SF 109.5 . . ?
H1SE C1SA H1SF 109.5 . . ?
C2SA C1SA H1SD 109.5 . . ?
C2SA C1SA H1SE 109.5 . . ?
C2SA C1SA H1SF 109.5 . . ?
C1SA C2SA H2SC 109.0 . . ?
C1SA C2SA H2SD 109.0 . . ?
C1SA C2SA C3SA 113.1(10) . . ?
H2SC C2SA H2SD 107.8 . . ?
C3SA C2SA H2SC 109.0 . . ?
C3SA C2SA H2SD 109.0 . . ?
C2SA C3SA H3SC 111.7 . . ?
C2SA C3SA H3SD 111.7 . . ?
H3SC C3SA H3SD 109.4 . . ?
C4SA C3SA C2SA 100.5(10) . . ?
C4SA C3SA H3SC 111.7 . . ?
C4SA C3SA H3SD 111.7 . . ?
C3SA C4SA H4SC 95.5 . . ?
C3SA C4SA H4SD 95.5 . . ?
H4SC C4SA H4SD 103.3 . . ?
C5SA C4SA C3SA 162.2(16) . . ?
C5SA C4SA H4SC 95.5 . . ?
C5SA C4SA H4SD 95.5 . . ?
C4SA C5SA H5SC 109.1 . . ?
C4SA C5SA H5SD 109.1 . . ?
C4SA C5SA C6SA 112.3(16) . . ?
H5SC C5SA H5SD 107.9 . . ?
C6SA C5SA H5SC 109.1 . . ?
C6SA C5SA H5SD 109.1 . . ?
C5SA C6SA H6SD 109.5 . . ?
C5SA C6SA H6SE 109.5 . . ?
C5SA C6SA H6SF 109.5 . . ?
H6SD C6SA H6SE 109.5 . . ?
H6SD C6SA H6SF 109.5 . . ?
H6SE C6SA H6SF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C1 C2 174.37(17) . . . . ?
Ir1 N1 C1 C11 -2.9(2) . . . . ?
Ir1 N1 C5 C4 -174.11(17) . . . . ?
Ir1 N1 C5 C21 2.6(2) . . . . ?
Ir1 N2 C31 C32 170.12(17) . . . . ?
Ir1 N2 C31 C41 -9.6(2) . . . . ?
Ir1 N2 C35 C34 -168.32(17) . . . . ?
Ir1 N2 C35 C51 13.6(3) . . . . ?
Ir1 C12 C13 C14 -179.48(15) . . . . ?
Ir1 C22 C23 C24 175.55(17) . . . . ?
Ir1 C42 C43 C44 177.31(18) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
N1 C1 C11 C12 3.0(3) . . . . ?
N1 C1 C11 C16 -179.1(2) . . . . ?
N1 C5 C21 C22 -3.5(3) . . . . ?
N1 C5 C21 C26 177.2(2) . . . . ?
N2 C31 C32 C33 0.0(4) . . . . ?
N2 C31 C41 C42 4.0(3) . . . . ?
N2 C31 C41 C46 -175.10(19) . . . . ?
N2 C35 C51 C52 61.3(3) . . . . ?
N2 C35 C51 C56 -125.7(2) . . . . ?
C1 N1 C5 C4 -1.6(3) . . . . ?
C1 N1 C5 C21 175.12(19) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C11 C12 Ir1 -1.7(2) . . . . ?
C1 C11 C12 C13 178.83(18) . . . . ?
C1 C11 C16 C15 -178.3(2) . . . . ?
C2 C1 C11 C12 -174.0(2) . . . . ?
C2 C1 C11 C16 3.9(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 N1 0.5(4) . . . . ?
C3 C4 C5 C21 -175.7(2) . . . . ?
C4 C5 C21 C22 172.9(2) . . . . ?
C4 C5 C21 C26 -6.4(4) . . . . ?
C5 N1 C1 C2 1.8(3) . . . . ?
C5 N1 C1 C11 -175.45(19) . . . . ?
C5 C21 C22 Ir1 2.7(2) . . . . ?
C5 C21 C22 C23 -177.84(19) . . . . ?
C5 C21 C26 C25 -179.6(2) . . . . ?
C11 C1 C2 C3 175.9(2) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C11 C16 C15 -0.5(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C12 C13 C14 C17 179.93(19) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C13 C14 C17 C18 -177.2(2) . . . . ?
C13 C14 C17 C19 62.4(3) . . . . ?
C13 C14 C17 C20 -57.3(3) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C15 C14 C17 C18 3.7(3) . . . . ?
C15 C14 C17 C19 -116.7(2) . . . . ?
C15 C14 C17 C20 123.6(2) . . . . ?
C16 C11 C12 Ir1 -179.69(17) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
C17 C14 C15 C16 -179.6(2) . . . . ?
C21 C22 C23 C24 -3.8(3) . . . . ?
C22 C21 C26 C25 1.1(4) . . . . ?
C22 C23 C24 C25 3.5(4) . . . . ?
C22 C23 C24 C27 -175.3(2) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C23 C24 C27 C28 177.8(3) . . . . ?
C23 C24 C27 C29 57.4(3) . . . . ?
C23 C24 C27 C30 -61.7(3) . . . . ?
C24 C25 C26 C21 -1.5(4) . . . . ?
C25 C24 C27 C28 -0.8(4) . . . . ?
C25 C24 C27 C29 -121.3(3) . . . . ?
C25 C24 C27 C30 119.7(3) . . . . ?
C26 C21 C22 Ir1 -178.04(18) . . . . ?
C26 C21 C22 C23 1.4(3) . . . . ?
C27 C24 C25 C26 178.0(3) . . . . ?
C31 N2 C35 C34 3.2(3) . . . . ?
C31 N2 C35 C51 -174.91(19) . . . . ?
C31 C32 C33 C34 1.9(4) . . . . ?
C31 C41 C42 Ir1 3.7(2) . . . . ?
C31 C41 C42 C43 -178.15(19) . . . . ?
C31 C41 C46 C45 178.5(2) . . . . ?
C32 C31 C41 C42 -175.7(2) . . . . ?
C32 C31 C41 C46 5.2(3) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C34 C35 N2 -1.3(4) . . . . ?
C33 C34 C35 C51 176.9(2) . . . . ?
C34 C35 C51 C52 -116.9(2) . . . . ?
C34 C35 C51 C56 56.1(3) . . . . ?
C35 N2 C31 C32 -2.5(3) . . . . ?
C35 N2 C31 C41 177.74(18) . . . . ?
C35 C51 C52 C53 172.9(2) . . . . ?
C35 C51 C56 C55 -173.5(2) . . . . ?
C41 C31 C32 C33 179.7(2) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C42 C41 C46 C45 -0.6(3) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C42 C43 C44 C47 178.5(2) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C43 C44 C47 C48 4.5(5) . . . . ?
C43 C44 C47 C49 126.7(3) . . . . ?
C43 C44 C47 C50 -115.1(3) . . . . ?
C44 C45 C46 C41 -0.3(4) . . . . ?
C45 C44 C47 C48 -176.7(3) . . . . ?
C45 C44 C47 C49 -54.5(4) . . . . ?
C45 C44 C47 C50 63.7(3) . . . . ?
C46 C41 C42 Ir1 -177.13(16) . . . . ?
C46 C41 C42 C43 1.0(3) . . . . ?
C47 C44 C45 C46 -178.1(2) . . . . ?
C51 C52 C53 C54 0.0(3) . . . . ?
C52 C51 C56 C55 -0.3(3) . . . . ?
C52 C53 C54 C55 0.8(3) . . . . ?
C52 C53 C54 C57 -179.1(2) . . . . ?
C53 C54 C55 C56 -1.3(4) . . . . ?
C53 C54 C57 C58 51.1(4) . . . . ?
C53 C54 C57 C59 170.8(2) . . . . ?
C53 C54 C57 C60 -70.5(3) . . . . ?
C54 C55 C56 C51 1.1(4) . . . . ?
C55 C54 C57 C58 -128.7(3) . . . . ?
C55 C54 C57 C59 -9.0(3) . . . . ?
C55 C54 C57 C60 109.7(3) . . . . ?
C56 C51 C52 C53 -0.2(3) . . . . ?
C57 C54 C55 C56 178.6(2) . . . . ?
C1S C2S C3S C4S -142.2(15) . . . . ?
C2S C3S C4S C5S -130.4(14) . . . . ?
C3S C4S C5S C6S -135.0(11) . . . . ?
C1SA C2SA C3SA C4SA 168.9(13) . . . . ?
C2SA C3SA C4SA C5SA -40(6) . . . . ?
C3SA C4SA C5SA C6SA -176(5) . . . . ?

_olex2_date_sample_data_collection 2021-02-24
_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 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_wai264cu_173k
_database_code_depnum_ccdc_archive 'CCDC 2072954'
loop_
_audit_author_name
_audit_author_address
'Herman H.-Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H63 Ir N2 O4 S'
_chemical_formula_sum            'C58 H63 Ir N2 O4 S'
_chemical_formula_weight         1076.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ir N2 C40 H38 O Cl2 S'
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'

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

_cell_length_a                   10.3452(4)
_cell_length_b                   15.7451(6)
_cell_length_c                   16.1341(6)
_cell_angle_alpha                94.912(3)
_cell_angle_beta                 99.262(3)
_cell_angle_gamma                105.162(3)
_cell_volume                     2480.87(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12477
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.8050
_cell_measurement_theta_min      3.7630
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    5.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71305
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16355
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.966
_diffrn_reflns_theta_min         2.934
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00 141.00   1.00    4.00    --  113.00 -45.00  90.00   82
  2  ω   -116.00 -14.00   1.00    2.00    --  -39.95 -37.00-120.00  102
  3  ω    -61.00  -6.00   1.00    2.00    --  -39.95 125.00  60.00   55
  4  ω    -83.00  -6.00   1.00    2.00    --  -39.95 125.00 -30.00   77
  5  ω   -116.00 -27.00   1.00    2.00    --  -39.95 -37.00 150.00   89
  6  ω     45.00  97.00   1.00    2.00    --   39.95-125.00-120.00   52
  7  ω    138.00 178.00   1.00    4.00    --  113.00  30.00 120.00   40
  8  ω     41.00 136.00   1.00    4.00    --  113.00 -61.00 -30.00   95
  9  ω     84.00 122.00   1.00    4.00    --  113.00  30.00 120.00   38
 10  ω     83.00 176.00   1.00    4.00    --  113.00  61.00 -90.00   93
 11  ω     67.00 109.00   1.00    4.00    --  113.00-111.00-150.00   42
 12  ω     35.00  61.00   1.00    4.00    --  113.00-111.00-150.00   26
 13  ω     39.00 109.00   1.00    4.00    --  113.00-111.00   0.00   70
 14  ω     62.00 171.00   1.00    4.00    --  113.00  15.00  60.00  109
 15  ω     47.00 109.00   1.00    4.00    --  113.00-111.00 150.00   62
 16  ω     50.00 143.00   1.00    4.00    --  113.00 -61.00-180.00   93
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0782764000
_diffrn_orient_matrix_UB_12      0.0097701000
_diffrn_orient_matrix_UB_13      0.0915783000
_diffrn_orient_matrix_UB_21      -0.0420511000
_diffrn_orient_matrix_UB_22      0.0848217000
_diffrn_orient_matrix_UB_23      0.0221885000
_diffrn_orient_matrix_UB_31      -0.1296426000
_diffrn_orient_matrix_UB_32      -0.0563400000
_diffrn_orient_matrix_UB_33      0.0255334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9437
_reflns_number_total             10011
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+0.3907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0638
_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. Rigid body (RIGU) restrains
 C34, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: C37(0.64) C37A(0.36) C38(0.64) H38A(0.64) H38B(0.64) H38C(0.64)
 C38A(0.36) H38D(0.36) H38E(0.36) H38F(0.36) C39(0.64) H39A(0.64) H39B(0.64)
 H39C(0.64) C39A(0.36) H39D(0.36) H39E(0.36) H39F(0.36) C40(0.64) H40A(0.64)
 H40B(0.64) H40C(0.64) C40A(0.36) H40D(0.36) H40E(0.36) H40F(0.36)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C23(H23), C25(H25), C26(H26), C32(H32),
 C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C53(H53), C55(H55),
  C56(H56), C62(H62), C63(H63), C65(H65), C66(H66), C72(H72), C73(H73),
 C75(H75), C76(H76)
4.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,
 H38C), C38A(H38D,H38E,H38F), C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F),
 C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C77(H77A,H77B,H77C)
;
_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
Ir1 Ir 0.38753(2) 0.23327(2) 0.50486(2) 0.02000(4) Uani 1 1 d . . . . .
S1 S 0.19977(6) 0.29754(4) 0.63506(4) 0.02408(12) Uani 1 1 d . . . . .
O1 O 0.1242(2) 0.09438(14) 0.43933(15) 0.0383(5) Uani 1 1 d . . . . .
O2 O 0.33538(19) 0.29123(14) 0.61896(13) 0.0300(4) Uani 1 1 d . . . . .
O3 O 0.1508(2) 0.36252(14) 0.59120(14) 0.0336(4) Uani 1 1 d . . . . .
O4 O 0.1019(2) 0.21141(14) 0.62495(15) 0.0359(5) Uani 1 1 d . . . . .
N1 N 0.5726(2) 0.34285(14) 0.52711(14) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.5076(2) 0.14216(14) 0.55938(15) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.2246(3) 0.14652(18) 0.46712(18) 0.0296(6) Uani 1 1 d . . . . .
C11 C 0.5632(3) 0.39899(16) 0.46715(16) 0.0221(5) Uani 1 1 d . . . . .
C12 C 0.6769(3) 0.46039(19) 0.45305(18) 0.0280(5) Uani 1 1 d . . . . .
H12 H 0.6674 0.5001 0.4129 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8042(3) 0.4643(2) 0.49703(19) 0.0300(6) Uani 1 1 d . . . . .
H13 H 0.8835 0.5040 0.4853 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8144(3) 0.40922(19) 0.55873(18) 0.0290(6) Uani 1 1 d . . . . .
H14 H 0.9015 0.4104 0.5894 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6965(3) 0.35185(18) 0.57593(17) 0.0239(5) Uani 1 1 d . . . . .
C21 C 0.4252(3) 0.38971(17) 0.42126(16) 0.0224(5) Uani 1 1 d . . . . .
C22 C 0.3185(3) 0.32036(17) 0.43634(16) 0.0236(5) Uani 1 1 d . . . . .
C23 C 0.1865(3) 0.31138(18) 0.39383(17) 0.0246(5) Uani 1 1 d . . . . .
H23 H 0.1134 0.2664 0.4058 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1582(3) 0.36659(19) 0.33386(17) 0.0268(5) Uani 1 1 d . . . . .
C25 C 0.2662(3) 0.43358(19) 0.31880(18) 0.0296(6) Uani 1 1 d . . . . .
H25 H 0.2496 0.4713 0.2778 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3980(3) 0.44603(18) 0.36288(18) 0.0273(5) Uani 1 1 d . . . . .
H26 H 0.4701 0.4933 0.3532 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0122(3) 0.3503(2) 0.28506(19) 0.0330(6) Uani 1 1 d . . . . .
C28 C 0.0010(4) 0.4161(3) 0.2211(3) 0.0558(10) Uani 1 1 d . . . . .
H28A H -0.0939 0.4029 0.1916 0.084 Uiso 1 1 calc R U . . .
H28B H 0.0592 0.4105 0.1798 0.084 Uiso 1 1 calc R U . . .
H28C H 0.0307 0.4767 0.2511 0.084 Uiso 1 1 calc R U . . .
C29 C -0.0367(4) 0.2567(3) 0.2354(3) 0.0501(9) Uani 1 1 d . . . . .
H29A H -0.0424 0.2127 0.2752 0.075 Uiso 1 1 calc R U . . .
H29B H 0.0279 0.2494 0.1990 0.075 Uiso 1 1 calc R U . . .
H29C H -0.1270 0.2481 0.2004 0.075 Uiso 1 1 calc R U . . .
C30 C -0.0821(3) 0.3601(3) 0.3461(3) 0.0516(9) Uani 1 1 d . . . . .
H30A H -0.0565 0.4218 0.3731 0.077 Uiso 1 1 calc R U . . .
H30B H -0.0741 0.3210 0.3897 0.077 Uiso 1 1 calc R U . . .
H30C H -0.1765 0.3437 0.3151 0.077 Uiso 1 1 calc R U . . .
C31 C 0.7122(3) 0.31663(17) 0.65816(17) 0.0244(5) Uani 1 1 d . . . . .
C32 C 0.8262(3) 0.2877(2) 0.68699(19) 0.0306(6) Uani 1 1 d . . . . .
H32 H 0.8829 0.2771 0.6488 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8569(3) 0.2746(2) 0.7709(2) 0.0359(6) Uani 1 1 d . . . . .
H33 H 0.9337 0.2537 0.7889 0.043 Uiso 1 1 calc R U . . .
C34 C 0.7784(3) 0.2911(2) 0.8293(2) 0.0369(6) Uani 1 1 d . U . . .
C35 C 0.6630(3) 0.3179(2) 0.79928(19) 0.0307(6) Uani 1 1 d . . . . .
H35 H 0.6060 0.3283 0.8374 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6295(3) 0.32990(18) 0.71519(18) 0.0259(5) Uani 1 1 d . . . . .
H36 H 0.5496 0.3473 0.6964 0.031 Uiso 1 1 calc R U . . .
C37 C 0.8152(11) 0.2773(6) 0.9224(6) 0.0499(13) Uani 0.64 1 d . U P A 1
C37A C 0.830(2) 0.2985(13) 0.9265(12) 0.0531(18) Uani 0.36 1 d . U P A 2
C38 C 0.9651(6) 0.3238(5) 0.9547(4) 0.0571(13) Uani 0.64 1 d . U P A 1
H38A H 1.0200 0.2966 0.9226 0.086 Uiso 0.64 1 calc R U P A 1
H38B H 0.9891 0.3182 1.0149 0.086 Uiso 0.64 1 calc R U P A 1
H38C H 0.9831 0.3868 0.9477 0.086 Uiso 0.64 1 calc R U P A 1
C38A C 0.9077(13) 0.3979(9) 0.9624(7) 0.064(2) Uani 0.36 1 d . U P A 2
H38D H 0.9780 0.4204 0.9295 0.095 Uiso 0.36 1 calc R U P A 2
H38E H 0.9505 0.4016 1.0219 0.095 Uiso 0.36 1 calc R U P A 2
H38F H 0.8429 0.4337 0.9583 0.095 Uiso 0.36 1 calc R U P A 2
C39 C 0.7969(7) 0.1769(5) 0.9291(4) 0.0644(14) Uani 0.64 1 d . U P A 1
H39A H 0.6994 0.1452 0.9169 0.097 Uiso 0.64 1 calc R U P A 1
H39B H 0.8371 0.1700 0.9865 0.097 Uiso 0.64 1 calc R U P A 1
H39C H 0.8425 0.1525 0.8882 0.097 Uiso 0.64 1 calc R U P A 1
C39A C 0.9334(12) 0.2498(10) 0.9484(7) 0.058(2) Uani 0.36 1 d . U P A 2
H39D H 0.8983 0.1885 0.9200 0.088 Uiso 0.36 1 calc R U P A 2
H39E H 0.9525 0.2498 1.0099 0.088 Uiso 0.36 1 calc R U P A 2
H39F H 1.0175 0.2791 0.9296 0.088 Uiso 0.36 1 calc R U P A 2
C40 C 0.7311(9) 0.3124(7) 0.9778(5) 0.0671(17) Uani 0.64 1 d . U P A 1
H40A H 0.7419 0.3754 0.9730 0.101 Uiso 0.64 1 calc R U P A 1
H40B H 0.7621 0.3055 1.0369 0.101 Uiso 0.64 1 calc R U P A 1
H40C H 0.6348 0.2791 0.9595 0.101 Uiso 0.64 1 calc R U P A 1
C40A C 0.7119(14) 0.2664(11) 0.9701(8) 0.062(2) Uani 0.36 1 d . U P A 2
H40D H 0.6529 0.3060 0.9641 0.092 Uiso 0.36 1 calc R U P A 2
H40E H 0.7462 0.2664 1.0304 0.092 Uiso 0.36 1 calc R U P A 2
H40F H 0.6597 0.2060 0.9443 0.092 Uiso 0.36 1 calc R U P A 2
C41 C 0.5972(3) 0.13358(18) 0.50788(19) 0.0280(5) Uani 1 1 d . . . . .
C42 C 0.7082(3) 0.1010(2) 0.5342(2) 0.0386(7) Uani 1 1 d . . . . .
H42 H 0.7739 0.1007 0.4994 0.046 Uiso 1 1 calc R U . . .
C43 C 0.7212(4) 0.0693(2) 0.6112(2) 0.0426(7) Uani 1 1 d . . . . .
H43 H 0.7969 0.0479 0.6307 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6228(3) 0.0692(2) 0.6592(2) 0.0374(7) Uani 1 1 d . . . . .
H44 H 0.6266 0.0434 0.7104 0.045 Uiso 1 1 calc R U . . .
C45 C 0.5175(3) 0.10685(18) 0.63342(18) 0.0291(5) Uani 1 1 d . . . . .
C51 C 0.5672(3) 0.15634(17) 0.42212(18) 0.0263(5) Uani 1 1 d . . . . .
C52 C 0.4577(3) 0.19239(17) 0.40301(17) 0.0238(5) Uani 1 1 d . . . . .
C53 C 0.4160(3) 0.20477(19) 0.31941(17) 0.0280(5) Uani 1 1 d . . . . .
H53 H 0.3397 0.2274 0.3060 0.034 Uiso 1 1 calc R U . . .
C54 C 0.4826(3) 0.18507(19) 0.25511(18) 0.0300(6) Uani 1 1 d . . . . .
C55 C 0.5944(3) 0.1512(2) 0.2767(2) 0.0342(6) Uani 1 1 d . . . . .
H55 H 0.6425 0.1379 0.2342 0.041 Uiso 1 1 calc R U . . .
C56 C 0.6354(3) 0.1370(2) 0.3586(2) 0.0326(6) Uani 1 1 d . . . . .
H56 H 0.7111 0.1137 0.3718 0.039 Uiso 1 1 calc R U . . .
C57 C 0.4449(4) 0.2073(3) 0.1654(2) 0.0422(8) Uani 1 1 d . . . . .
C58 C 0.5508(4) 0.2942(4) 0.1567(3) 0.0731(16) Uani 1 1 d . . . . .
H58A H 0.5486 0.3418 0.1993 0.110 Uiso 1 1 calc R U . . .
H58B H 0.5289 0.3106 0.1000 0.110 Uiso 1 1 calc R U . . .
H58C H 0.6421 0.2854 0.1655 0.110 Uiso 1 1 calc R U . . .
C59 C 0.4455(7) 0.1326(5) 0.0995(3) 0.095(2) Uani 1 1 d . . . . .
H59A H 0.5378 0.1256 0.1051 0.143 Uiso 1 1 calc R U . . .
H59B H 0.4169 0.1468 0.0427 0.143 Uiso 1 1 calc R U . . .
H59C H 0.3824 0.0772 0.1083 0.143 Uiso 1 1 calc R U . . .
C60 C 0.3048(3) 0.2243(3) 0.1478(2) 0.0453(8) Uani 1 1 d . . . . .
H60A H 0.2357 0.1733 0.1595 0.068 Uiso 1 1 calc R U . . .
H60B H 0.2826 0.2329 0.0883 0.068 Uiso 1 1 calc R U . . .
H60C H 0.3062 0.2777 0.1843 0.068 Uiso 1 1 calc R U . . .
C61 C 0.4117(3) 0.09824(18) 0.68618(18) 0.0293(6) Uani 1 1 d . . . . .
C62 C 0.2730(3) 0.06920(19) 0.65125(18) 0.0308(6) Uani 1 1 d . . . . .
H62 H 0.2444 0.0646 0.5917 0.037 Uiso 1 1 calc R U . . .
C63 C 0.1756(3) 0.0469(2) 0.70151(19) 0.0330(6) Uani 1 1 d . . . . .
H63 H 0.0817 0.0278 0.6757 0.040 Uiso 1 1 calc R U . . .
C64 C 0.2127(3) 0.05188(19) 0.78897(19) 0.0319(6) Uani 1 1 d . . . . .
C65 C 0.3526(3) 0.0820(2) 0.82419(19) 0.0335(6) Uani 1 1 d . . . . .
H65 H 0.3814 0.0869 0.8838 0.040 Uiso 1 1 calc R U . . .
C66 C 0.4488(3) 0.10451(19) 0.77410(19) 0.0321(6) Uani 1 1 d . . . . .
H66 H 0.5427 0.1248 0.7999 0.039 Uiso 1 1 calc R U . . .
C67 C 0.1087(4) 0.0285(2) 0.8469(2) 0.0424(7) Uani 1 1 d . . . . .
C68 C 0.1229(5) 0.1119(3) 0.9089(3) 0.0613(11) Uani 1 1 d . . . . .
H68A H 0.2165 0.1330 0.9414 0.092 Uiso 1 1 calc R U . . .
H68B H 0.0591 0.0972 0.9477 0.092 Uiso 1 1 calc R U . . .
H68C H 0.1023 0.1585 0.8770 0.092 Uiso 1 1 calc R U . . .
C69 C 0.1400(5) -0.0432(3) 0.8990(3) 0.0590(11) Uani 1 1 d . . . . .
H69A H 0.1415 -0.0946 0.8607 0.088 Uiso 1 1 calc R U . . .
H69B H 0.0693 -0.0615 0.9328 0.088 Uiso 1 1 calc R U . . .
H69C H 0.2291 -0.0193 0.9367 0.088 Uiso 1 1 calc R U . . .
C70 C -0.0369(4) -0.0040(4) 0.7975(3) 0.0661(13) Uani 1 1 d . . . . .
H70A H -0.0999 -0.0172 0.8370 0.099 Uiso 1 1 calc R U . . .
H70B H -0.0474 -0.0578 0.7588 0.099 Uiso 1 1 calc R U . . .
H70C H -0.0573 0.0422 0.7649 0.099 Uiso 1 1 calc R U . . .
C71 C 0.2417(3) 0.34069(18) 0.74436(18) 0.0251(5) Uani 1 1 d . . . . .
C72 C 0.3000(3) 0.2954(2) 0.8027(2) 0.0363(6) Uani 1 1 d . . . . .
H72 H 0.3184 0.2415 0.7842 0.044 Uiso 1 1 calc R U . . .
C73 C 0.3315(3) 0.3284(2) 0.8879(2) 0.0375(7) Uani 1 1 d . . . . .
H73 H 0.3721 0.2969 0.9272 0.045 Uiso 1 1 calc R U . . .
C74 C 0.3056(3) 0.4059(2) 0.9174(2) 0.0379(7) Uani 1 1 d . . . . .
C75 C 0.2500(4) 0.4513(3) 0.8578(2) 0.0496(9) Uani 1 1 d . . . . .
H75 H 0.2330 0.5056 0.8762 0.060 Uiso 1 1 calc R U . . .
C76 C 0.2186(4) 0.4198(2) 0.7722(2) 0.0418(7) Uani 1 1 d . . . . .
H76 H 0.1812 0.4525 0.7327 0.050 Uiso 1 1 calc R U . . .
C77 C 0.3336(4) 0.4382(3) 1.0109(2) 0.0530(9) Uani 1 1 d . . . . .
H77A H 0.2505 0.4166 1.0337 0.080 Uiso 1 1 calc R U . . .
H77B H 0.3624 0.5033 1.0199 0.080 Uiso 1 1 calc R U . . .
H77C H 0.4062 0.4158 1.0399 0.080 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 O2 2.1914(19) . ?
Ir1 N1 2.172(2) . ?
Ir1 N2 2.274(2) . ?
Ir1 C1 1.844(3) . ?
Ir1 C22 2.032(3) . ?
Ir1 C52 2.022(3) . ?
S1 O2 1.4938(19) . ?
S1 O3 1.443(2) . ?
S1 O4 1.442(2) . ?
S1 C71 1.776(3) . ?
O1 C1 1.138(4) . ?
N1 C11 1.374(3) . ?
N1 C15 1.358(3) . ?
N2 C41 1.364(4) . ?
N2 C45 1.360(3) . ?
C11 C12 1.378(4) . ?
C11 C21 1.463(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(4) . ?
C15 C31 1.482(3) . ?
C21 C22 1.404(4) . ?
C21 C26 1.393(3) . ?
C22 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(4) . ?
C24 C25 1.391(4) . ?
C24 C27 1.532(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.535(5) . ?
C27 C29 1.533(5) . ?
C27 C30 1.519(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.398(4) . ?
C31 C36 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(4) . ?
C34 C35 1.397(4) . ?
C34 C37 1.537(10) . ?
C34 C37A 1.557(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.514(12) . ?
C37 C39 1.556(12) . ?
C37 C40 1.510(15) . ?
C37A C38A 1.57(2) . ?
C37A C39A 1.49(2) . ?
C37A C40A 1.50(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C42 1.396(4) . ?
C41 C51 1.464(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(4) . ?
C45 C61 1.477(4) . ?
C51 C52 1.397(4) . ?
C51 C56 1.391(4) . ?
C52 C53 1.395(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(4) . ?
C54 C55 1.403(4) . ?
C54 C57 1.532(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.546(6) . ?
C57 C59 1.517(6) . ?
C57 C60 1.529(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.392(4) . ?
C61 C66 1.396(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.391(4) . ?
C64 C65 1.405(4) . ?
C64 C67 1.530(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.376(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.540(5) . ?
C67 C69 1.533(5) . ?
C67 C70 1.518(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.385(4) . ?
C71 C76 1.380(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.383(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.378(5) . ?
C74 C75 1.386(5) . ?
C74 C77 1.506(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.382(5) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ir1 N2 101.50(8) . . ?
N1 Ir1 O2 88.17(8) . . ?
N1 Ir1 N2 90.59(8) . . ?
C1 Ir1 O2 97.67(10) . . ?
C1 Ir1 N1 169.77(10) . . ?
C1 Ir1 N2 96.44(10) . . ?
C1 Ir1 C22 91.14(11) . . ?
C1 Ir1 C52 89.52(12) . . ?
C22 Ir1 O2 90.63(9) . . ?
C22 Ir1 N1 80.35(9) . . ?
C22 Ir1 N2 164.67(9) . . ?
C52 Ir1 O2 172.78(9) . . ?
C52 Ir1 N1 84.62(9) . . ?
C52 Ir1 N2 78.28(10) . . ?
C52 Ir1 C22 88.51(10) . . ?
O2 S1 C71 100.96(12) . . ?
O3 S1 O2 113.55(12) . . ?
O3 S1 C71 106.28(13) . . ?
O4 S1 O2 112.03(13) . . ?
O4 S1 O3 114.55(13) . . ?
O4 S1 C71 108.23(13) . . ?
S1 O2 Ir1 129.38(12) . . ?
C11 N1 Ir1 109.82(16) . . ?
C15 N1 Ir1 129.97(17) . . ?
C15 N1 C11 118.5(2) . . ?
C41 N2 Ir1 107.80(17) . . ?
C45 N2 Ir1 133.47(19) . . ?
C45 N2 C41 118.1(2) . . ?
O1 C1 Ir1 176.1(3) . . ?
N1 C11 C12 121.5(2) . . ?
N1 C11 C21 115.4(2) . . ?
C12 C11 C21 123.1(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
N1 C15 C14 120.7(2) . . ?
N1 C15 C31 122.5(2) . . ?
C14 C15 C31 115.8(2) . . ?
C22 C21 C11 118.0(2) . . ?
C26 C21 C11 122.2(2) . . ?
C26 C21 C22 119.8(2) . . ?
C21 C22 Ir1 112.36(18) . . ?
C23 C22 Ir1 128.2(2) . . ?
C23 C22 C21 118.6(2) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.1(2) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C27 119.9(3) . . ?
C25 C24 C23 118.1(2) . . ?
C25 C24 C27 121.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C24 C27 C28 112.6(3) . . ?
C24 C27 C29 109.4(2) . . ?
C29 C27 C28 107.5(3) . . ?
C30 C27 C24 110.1(3) . . ?
C30 C27 C28 107.3(3) . . ?
C30 C27 C29 109.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C15 120.8(2) . . ?
C36 C31 C15 119.4(2) . . ?
C36 C31 C32 118.4(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(3) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 117.2(3) . . ?
C33 C34 C37 121.0(5) . . ?
C33 C34 C37A 121.9(9) . . ?
C35 C34 C37 121.8(5) . . ?
C35 C34 C37A 119.8(9) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C34 C37 C39 110.2(7) . . ?
C38 C37 C34 108.5(7) . . ?
C38 C37 C39 106.4(8) . . ?
C40 C37 C34 112.4(8) . . ?
C40 C37 C38 109.6(8) . . ?
C40 C37 C39 109.5(8) . . ?
C34 C37A C38A 109.3(12) . . ?
C39A C37A C34 113.2(15) . . ?
C39A C37A C38A 104.1(14) . . ?
C39A C37A C40A 110.1(14) . . ?
C40A C37A C34 110.2(14) . . ?
C40A C37A C38A 109.9(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N2 C41 C42 121.8(3) . . ?
N2 C41 C51 116.5(2) . . ?
C42 C41 C51 121.7(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.3(3) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(3) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
N2 C45 C44 120.9(3) . . ?
N2 C45 C61 122.4(3) . . ?
C44 C45 C61 116.4(3) . . ?
C52 C51 C41 117.4(2) . . ?
C56 C51 C41 122.7(3) . . ?
C56 C51 C52 119.6(3) . . ?
C51 C52 Ir1 114.7(2) . . ?
C53 C52 Ir1 126.2(2) . . ?
C53 C52 C51 118.8(2) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.1(3) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 117.7(3) . . ?
C53 C54 C57 121.7(3) . . ?
C55 C54 C57 120.4(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.0(3) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56 119.7 . . ?
C54 C57 C58 107.5(3) . . ?
C59 C57 C54 110.8(3) . . ?
C59 C57 C58 110.5(4) . . ?
C59 C57 C60 108.1(3) . . ?
C60 C57 C54 113.0(3) . . ?
C60 C57 C58 106.8(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C45 122.2(3) . . ?
C62 C61 C66 117.3(3) . . ?
C66 C61 C45 119.7(3) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.5(3) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.3(3) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C65 117.2(3) . . ?
C63 C64 C67 123.0(3) . . ?
C65 C64 C67 119.8(3) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.3(3) . . ?
C66 C65 H65 119.3 . . ?
C61 C66 H66 119.3 . . ?
C65 C66 C61 121.5(3) . . ?
C65 C66 H66 119.3 . . ?
C64 C67 C68 108.7(3) . . ?
C64 C67 C69 109.4(3) . . ?
C69 C67 C68 108.0(3) . . ?
C70 C67 C64 112.2(3) . . ?
C70 C67 C68 108.9(4) . . ?
C70 C67 C69 109.5(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 S1 119.9(2) . . ?
C76 C71 S1 120.9(2) . . ?
C76 C71 C72 119.2(3) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0(3) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.1 . . ?
C74 C73 C72 121.8(3) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 C75 117.3(3) . . ?
C73 C74 C77 121.0(3) . . ?
C75 C74 C77 121.7(3) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 C74 121.8(3) . . ?
C76 C75 H75 119.1 . . ?
C71 C76 C75 119.9(3) . . ?
C71 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C11 C12 -163.3(2) . . . . ?
Ir1 N1 C11 C21 17.7(3) . . . . ?
Ir1 N1 C15 C14 155.7(2) . . . . ?
Ir1 N1 C15 C31 -36.5(4) . . . . ?
Ir1 N2 C41 C42 163.6(3) . . . . ?
Ir1 N2 C41 C51 -19.2(3) . . . . ?
Ir1 N2 C45 C44 -165.0(2) . . . . ?
Ir1 N2 C45 C61 21.0(4) . . . . ?
Ir1 C22 C23 C24 -165.5(2) . . . . ?
Ir1 C52 C53 C54 171.2(2) . . . . ?
S1 C71 C72 C73 -179.4(3) . . . . ?
S1 C71 C76 C75 178.9(3) . . . . ?
O2 S1 C71 C72 -57.3(3) . . . . ?
O2 S1 C71 C76 121.9(3) . . . . ?
O3 S1 O2 Ir1 -73.15(19) . . . . ?
O3 S1 C71 C72 -176.0(2) . . . . ?
O3 S1 C71 C76 3.2(3) . . . . ?
O4 S1 O2 Ir1 58.6(2) . . . . ?
O4 S1 C71 C72 60.5(3) . . . . ?
O4 S1 C71 C76 -120.3(3) . . . . ?
N1 C11 C12 C13 2.6(4) . . . . ?
N1 C11 C21 C22 -5.8(3) . . . . ?
N1 C11 C21 C26 175.4(2) . . . . ?
N1 C15 C31 C32 149.1(3) . . . . ?
N1 C15 C31 C36 -44.9(4) . . . . ?
N2 C41 C42 C43 5.8(5) . . . . ?
N2 C41 C51 C52 5.8(4) . . . . ?
N2 C41 C51 C56 -169.0(3) . . . . ?
N2 C45 C61 C62 42.6(4) . . . . ?
N2 C45 C61 C66 -148.5(3) . . . . ?
C11 N1 C15 C14 -7.8(4) . . . . ?
C11 N1 C15 C31 160.0(2) . . . . ?
C11 C12 C13 C14 -3.8(4) . . . . ?
C11 C21 C22 Ir1 -10.5(3) . . . . ?
C11 C21 C22 C23 179.3(2) . . . . ?
C11 C21 C26 C25 178.2(3) . . . . ?
C12 C11 C21 C22 175.2(3) . . . . ?
C12 C11 C21 C26 -3.6(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 N1 6.7(4) . . . . ?
C13 C14 C15 C31 -162.0(3) . . . . ?
C14 C15 C31 C32 -42.5(4) . . . . ?
C14 C15 C31 C36 123.6(3) . . . . ?
C15 N1 C11 C12 3.3(4) . . . . ?
C15 N1 C11 C21 -175.7(2) . . . . ?
C15 C31 C32 C33 164.9(3) . . . . ?
C15 C31 C36 C35 -164.0(3) . . . . ?
C21 C11 C12 C13 -178.5(3) . . . . ?
C21 C22 C23 C24 3.0(4) . . . . ?
C22 C21 C26 C25 -0.7(4) . . . . ?
C22 C23 C24 C25 -1.7(4) . . . . ?
C22 C23 C24 C27 176.4(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C23 C24 C27 C28 -178.9(3) . . . . ?
C23 C24 C27 C29 -59.5(4) . . . . ?
C23 C24 C27 C30 61.3(4) . . . . ?
C24 C25 C26 C21 2.1(4) . . . . ?
C25 C24 C27 C28 -0.9(4) . . . . ?
C25 C24 C27 C29 118.5(3) . . . . ?
C25 C24 C27 C30 -120.7(3) . . . . ?
C26 C21 C22 Ir1 168.4(2) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
C27 C24 C25 C26 -178.9(3) . . . . ?
C31 C32 C33 C34 -1.3(5) . . . . ?
C32 C31 C36 C35 2.5(4) . . . . ?
C32 C33 C34 C35 2.8(5) . . . . ?
C32 C33 C34 C37 -179.2(5) . . . . ?
C32 C33 C34 C37A -165.1(9) . . . . ?
C33 C34 C35 C36 -1.6(5) . . . . ?
C33 C34 C37 C38 49.6(9) . . . . ?
C33 C34 C37 C39 -66.5(8) . . . . ?
C33 C34 C37 C40 171.0(6) . . . . ?
C33 C34 C37A C38A 90.4(15) . . . . ?
C33 C34 C37A C39A -25.0(16) . . . . ?
C33 C34 C37A C40A -148.7(11) . . . . ?
C34 C35 C36 C31 -1.0(5) . . . . ?
C35 C34 C37 C38 -132.4(7) . . . . ?
C35 C34 C37 C39 111.4(7) . . . . ?
C35 C34 C37 C40 -11.1(10) . . . . ?
C35 C34 C37A C38A -77.1(15) . . . . ?
C35 C34 C37A C39A 167.4(10) . . . . ?
C35 C34 C37A C40A 43.7(16) . . . . ?
C36 C31 C32 C33 -1.3(4) . . . . ?
C37 C34 C35 C36 -179.6(5) . . . . ?
C37A C34 C35 C36 166.6(8) . . . . ?
C41 N2 C45 C44 5.1(4) . . . . ?
C41 N2 C45 C61 -168.9(3) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C41 C51 C52 Ir1 13.6(3) . . . . ?
C41 C51 C52 C53 -172.3(2) . . . . ?
C41 C51 C56 C55 173.2(3) . . . . ?
C42 C41 C51 C52 -177.0(3) . . . . ?
C42 C41 C51 C56 8.3(5) . . . . ?
C42 C43 C44 C45 -4.9(5) . . . . ?
C43 C44 C45 N2 1.8(5) . . . . ?
C43 C44 C45 C61 176.1(3) . . . . ?
C44 C45 C61 C62 -131.6(3) . . . . ?
C44 C45 C61 C66 37.3(4) . . . . ?
C45 N2 C41 C42 -8.9(4) . . . . ?
C45 N2 C41 C51 168.3(2) . . . . ?
C45 C61 C62 C63 168.8(3) . . . . ?
C45 C61 C66 C65 -168.7(3) . . . . ?
C51 C41 C42 C43 -171.2(3) . . . . ?
C51 C52 C53 C54 -2.1(4) . . . . ?
C52 C51 C56 C55 -1.4(4) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C52 C53 C54 C57 -173.9(3) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C53 C54 C57 C58 99.7(4) . . . . ?
C53 C54 C57 C59 -139.5(4) . . . . ?
C53 C54 C57 C60 -18.0(5) . . . . ?
C54 C55 C56 C51 -0.4(5) . . . . ?
C55 C54 C57 C58 -74.6(4) . . . . ?
C55 C54 C57 C59 46.3(5) . . . . ?
C55 C54 C57 C60 167.8(3) . . . . ?
C56 C51 C52 Ir1 -171.5(2) . . . . ?
C56 C51 C52 C53 2.6(4) . . . . ?
C57 C54 C55 C56 175.3(3) . . . . ?
C61 C62 C63 C64 -0.6(5) . . . . ?
C62 C61 C66 C65 0.7(4) . . . . ?
C62 C63 C64 C65 1.1(4) . . . . ?
C62 C63 C64 C67 179.6(3) . . . . ?
C63 C64 C65 C66 -0.8(4) . . . . ?
C63 C64 C67 C68 -118.1(4) . . . . ?
C63 C64 C67 C69 124.2(3) . . . . ?
C63 C64 C67 C70 2.4(5) . . . . ?
C64 C65 C66 C61 -0.2(5) . . . . ?
C65 C64 C67 C68 60.3(4) . . . . ?
C65 C64 C67 C69 -57.4(4) . . . . ?
C65 C64 C67 C70 -179.2(3) . . . . ?
C66 C61 C62 C63 -0.4(4) . . . . ?
C67 C64 C65 C66 -179.3(3) . . . . ?
C71 S1 O2 Ir1 173.53(15) . . . . ?
C71 C72 C73 C74 0.5(5) . . . . ?
C72 C71 C76 C75 -1.9(5) . . . . ?
C72 C73 C74 C75 -1.8(5) . . . . ?
C72 C73 C74 C77 176.6(3) . . . . ?
C73 C74 C75 C76 1.4(6) . . . . ?
C74 C75 C76 C71 0.5(6) . . . . ?
C76 C71 C72 C73 1.4(5) . . . . ?
C77 C74 C75 C76 -177.1(4) . . . . ?

_olex2_date_sample_data_collection 2021-02-26
_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 2.255
_oxdiff_exptl_absorpt_empirical_full_min 0.752
####################################################################### 
# 
# 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_wai226cult
_database_code_depnum_ccdc_archive 'CCDC 2072951'
loop_
_audit_author_name
_audit_author_address
'Herman H.-Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H39 Cl Ir N, C H4 O'
_chemical_formula_sum            'C34 H43 Cl Ir N O'
_chemical_formula_weight         709.34
_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'
Cl Cl 0.3639 0.7018 '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'

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

_cell_length_a                   12.0649(4)
_cell_length_b                   12.2041(5)
_cell_length_c                   12.5489(6)
_cell_angle_alpha                118.782(5)
_cell_angle_beta                 105.993(4)
_cell_angle_gamma                100.339(3)
_cell_volume                     1445.99(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6037
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8290
_cell_measurement_theta_min      4.1430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8101
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         4.104
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     76.00 178.00   1.00    4.00    --  106.99  30.00 -60.00  102
  2  ω   -117.00 -15.00   1.00    2.00    --  -40.57 -37.00 120.00  102
  3  ω    -74.00  26.00   1.00    2.00    --  -40.57  77.00  30.00  100
  4  ω    -62.00  26.00   1.00    2.00    --  -40.57  37.00 -60.00   88
  5  ω    117.00 178.00   1.00    4.00    --  106.99  61.00-150.00   61
  6  ω     33.00 117.00   1.00    4.00    --  106.99-125.00-120.00   84
  7  ω    108.00 141.00   1.00    4.00    --  106.99 -77.00  30.00   33
  8  ω     28.00 104.00   1.00    4.00    --  106.99 -77.00  30.00   76
  9  ω     90.00 175.00   1.00    4.00    --  106.99  45.00   0.00   85
 10  ω     35.00 115.00   1.00    4.00    --  106.99-125.00  60.00   80
 11  ω    109.00 152.00   1.00    4.00    --  106.99 125.00-120.00   43
 12  ω     33.00 135.00   1.00    4.00    --  106.99 -61.00-150.00  102
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0936435000
_diffrn_orient_matrix_UB_12      0.0733634000
_diffrn_orient_matrix_UB_13      -0.0284800000
_diffrn_orient_matrix_UB_21      -0.0562072000
_diffrn_orient_matrix_UB_22      0.1097246000
_diffrn_orient_matrix_UB_23      0.0314374000
_diffrn_orient_matrix_UB_31      0.0923174000
_diffrn_orient_matrix_UB_32      0.0813741000
_diffrn_orient_matrix_UB_33      0.1483786000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4939
_reflns_number_total             5132
_reflns_odcompleteness_completeness 98.55
_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.
 
 _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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.011
_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)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0526
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C23(H23), C24(H24), C26(H26), C33(H33),
 C34(H34), C36(H36)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C2S(H2SA,H2SB,H2SC)
2.e Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.22709(2) 0.30648(2) 0.54506(2) 0.00932(5) Uani 1 1 d . . . . .
Cl1 Cl 0.28173(6) 0.13775(6) 0.39144(6) 0.01526(13) Uani 1 1 d . . . . .
N1 N 0.3813(2) 0.4670(2) 0.6146(2) 0.0115(4) Uani 1 1 d . . . . .
C1 C 0.1354(3) 0.4436(3) 0.6288(3) 0.0141(5) Uani 1 1 d . . . . .
H1 H 0.1680 0.5324 0.6416 0.017 Uiso 1 1 calc R . . . .
C2 C 0.2087(3) 0.4322(3) 0.7284(3) 0.0143(5) Uani 1 1 d . . . . .
H2 H 0.2846 0.5146 0.7991 0.017 Uiso 1 1 calc R . . . .
C3 C 0.1580(3) 0.3522(3) 0.7782(3) 0.0156(5) Uani 1 1 d . . . . .
H3A H 0.1113 0.3971 0.8277 0.019 Uiso 1 1 calc R . . . .
H3B H 0.2283 0.3521 0.8415 0.019 Uiso 1 1 calc R . . . .
C4 C 0.0721(3) 0.2055(3) 0.6642(3) 0.0144(5) Uani 1 1 d . . . . .
H4A H 0.0829 0.1472 0.6971 0.017 Uiso 1 1 calc R . . . .
H4B H -0.0152 0.1993 0.6402 0.017 Uiso 1 1 calc R . . . .
C5 C 0.0964(2) 0.1526(3) 0.5387(3) 0.0126(5) Uani 1 1 d . . . . .
H5 H 0.1128 0.0673 0.5079 0.015 Uiso 1 1 calc R . . . .
C6 C 0.0351(3) 0.1651(3) 0.4347(3) 0.0142(5) Uani 1 1 d . . . . .
H6 H 0.0159 0.0871 0.3432 0.017 Uiso 1 1 calc R . . . .
C7 C -0.0587(3) 0.2335(3) 0.4390(3) 0.0176(6) Uani 1 1 d . . . . .
H7A H -0.1324 0.1797 0.4367 0.021 Uiso 1 1 calc R . . . .
H7B H -0.0860 0.2357 0.3584 0.021 Uiso 1 1 calc R . . . .
C8 C -0.0061(3) 0.3781(3) 0.5647(3) 0.0168(6) Uani 1 1 d . . . . .
H8A H -0.0416 0.4341 0.5402 0.020 Uiso 1 1 calc R . . . .
H8B H -0.0334 0.3768 0.6318 0.020 Uiso 1 1 calc R . . . .
C11 C 0.3741(3) 0.5386(3) 0.5586(3) 0.0134(5) Uani 1 1 d . . . . .
C12 C 0.4736(3) 0.6558(3) 0.6140(3) 0.0157(6) Uani 1 1 d . . . . .
H12 H 0.4692 0.7072 0.5763 0.019 Uiso 1 1 calc R . . . .
C13 C 0.5790(3) 0.6971(3) 0.7241(3) 0.0168(6) Uani 1 1 d . . . . .
H13 H 0.6468 0.7777 0.7633 0.020 Uiso 1 1 calc R . . . .
C14 C 0.5852(3) 0.6204(3) 0.7772(3) 0.0147(5) Uani 1 1 d . . . . .
H14 H 0.6577 0.6475 0.8521 0.018 Uiso 1 1 calc R . . . .
C15 C 0.4849(3) 0.5039(3) 0.7204(3) 0.0130(5) Uani 1 1 d . . . . .
C21 C 0.3630(2) 0.3002(3) 0.6912(3) 0.0117(5) Uani 1 1 d . . . . .
C22 C 0.4773(3) 0.4101(3) 0.7613(3) 0.0126(5) Uani 1 1 d . . . . .
C23 C 0.5771(3) 0.4251(3) 0.8612(3) 0.0163(6) Uani 1 1 d . . . . .
H23 H 0.6532 0.4991 0.9066 0.020 Uiso 1 1 calc R . . . .
C24 C 0.5660(3) 0.3324(3) 0.8951(3) 0.0159(6) Uani 1 1 d . . . . .
H24 H 0.6342 0.3447 0.9653 0.019 Uiso 1 1 calc R . . . .
C25 C 0.4565(3) 0.2215(3) 0.8279(3) 0.0148(5) Uani 1 1 d . . . . .
C26 C 0.3574(3) 0.2069(3) 0.7252(3) 0.0144(5) Uani 1 1 d . . . . .
H26 H 0.2832 0.1298 0.6768 0.017 Uiso 1 1 calc R . . . .
C27 C 0.4419(3) 0.1170(3) 0.8631(3) 0.0164(6) Uani 1 1 d . . . . .
C28 C 0.5475(3) 0.1678(3) 0.9970(3) 0.0236(7) Uani 1 1 d . . . . .
H28A H 0.6265 0.1786 0.9885 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.5316 0.1025 1.0204 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.5517 0.2546 1.0673 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.4420(3) -0.0140(3) 0.7515(3) 0.0261(7) Uani 1 1 d . . . . .
H29A H 0.5228 0.0026 0.7474 0.039 Uiso 1 1 calc GR . . . .
H29B H 0.3767 -0.0452 0.6654 0.039 Uiso 1 1 calc GR . . . .
H29C H 0.4267 -0.0829 0.7705 0.039 Uiso 1 1 calc GR . . . .
C30 C 0.3180(3) 0.0865(3) 0.8750(3) 0.0199(6) Uani 1 1 d . . . . .
H30A H 0.3105 0.0216 0.8999 0.030 Uiso 1 1 calc GR . . . .
H30B H 0.2490 0.0487 0.7889 0.030 Uiso 1 1 calc GR . . . .
H30C H 0.3156 0.1699 0.9440 0.030 Uiso 1 1 calc GR . . . .
C31 C 0.1762(3) 0.3507(3) 0.3970(3) 0.0123(5) Uani 1 1 d . . . . .
C32 C 0.2619(3) 0.4733(3) 0.4363(3) 0.0135(5) Uani 1 1 d . . . . .
C33 C 0.2450(3) 0.5201(3) 0.3534(3) 0.0157(6) Uani 1 1 d . . . . .
H33 H 0.3009 0.6051 0.3838 0.019 Uiso 1 1 calc R . . . .
C34 C 0.1484(3) 0.4448(3) 0.2283(3) 0.0164(6) Uani 1 1 d . . . . .
H34 H 0.1375 0.4786 0.1735 0.020 Uiso 1 1 calc R . . . .
C35 C 0.0657(3) 0.3183(3) 0.1806(3) 0.0149(5) Uani 1 1 d . . . . .
C36 C 0.0810(3) 0.2747(3) 0.2669(3) 0.0135(5) Uani 1 1 d . . . . .
H36 H 0.0243 0.1898 0.2359 0.016 Uiso 1 1 calc R . . . .
C37 C -0.0364(3) 0.2319(3) 0.0370(3) 0.0161(6) Uani 1 1 d . . . . .
C38 C -0.1102(3) 0.3151(3) 0.0148(3) 0.0258(7) Uani 1 1 d . . . . .
H38A H -0.0544 0.3933 0.0268 0.039 Uiso 1 1 calc GR . . . .
H38B H -0.1468 0.3457 0.0796 0.039 Uiso 1 1 calc GR . . . .
H38C H -0.1763 0.2594 -0.0764 0.039 Uiso 1 1 calc GR . . . .
C39 C 0.0249(3) 0.1895(3) -0.0620(3) 0.0233(6) Uani 1 1 d . . . . .
H39A H 0.0734 0.1377 -0.0476 0.035 Uiso 1 1 calc GR . . . .
H39B H 0.0797 0.2699 -0.0473 0.035 Uiso 1 1 calc GR . . . .
H39C H -0.0396 0.1339 -0.1541 0.035 Uiso 1 1 calc GR . . . .
C40 C -0.1274(3) 0.1043(3) 0.0056(3) 0.0206(6) Uani 1 1 d . . . . .
H40A H -0.1931 0.0562 -0.0851 0.031 Uiso 1 1 calc GR . . . .
H40B H -0.1644 0.1289 0.0703 0.031 Uiso 1 1 calc GR . . . .
H40C H -0.0831 0.0462 0.0115 0.031 Uiso 1 1 calc GR . . . .
O1S O 0.2523(3) -0.1140(3) 0.4174(3) 0.0391(6) Uani 1 1 d . . . . .
H1S H 0.2497 -0.0466 0.4157 0.059 Uiso 1 1 calc GR . . . .
C2S C 0.3401(5) -0.1566(5) 0.3728(5) 0.0525(12) Uani 1 1 d . . . . .
H2SA H 0.3017 -0.2527 0.3007 0.079 Uiso 1 1 calc GR . . . .
H2SB H 0.4097 -0.1417 0.4472 0.079 Uiso 1 1 calc GR . . . .
H2SC H 0.3703 -0.1054 0.3391 0.079 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
Ir1 Cl1 2.3993(6) . ?
Ir1 N1 2.052(2) . ?
Ir1 C1 2.177(3) . ?
Ir1 C2 2.168(3) . ?
Ir1 C5 2.178(3) . ?
Ir1 C6 2.181(3) . ?
Ir1 C21 2.140(3) . ?
Ir1 C31 2.139(3) . ?
N1 C11 1.360(4) . ?
N1 C15 1.354(4) . ?
C1 C2 1.402(4) . ?
C1 C8 1.528(4) . ?
C2 C3 1.516(4) . ?
C3 C4 1.541(4) . ?
C4 C5 1.525(4) . ?
C5 C6 1.405(4) . ?
C6 C7 1.520(4) . ?
C7 C8 1.540(4) . ?
C11 C12 1.392(4) . ?
C11 C32 1.454(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.387(4) . ?
C15 C22 1.462(4) . ?
C21 C22 1.417(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.390(4) . ?
C25 C26 1.406(4) . ?
C25 C27 1.536(4) . ?
C27 C28 1.537(4) . ?
C27 C29 1.537(4) . ?
C27 C30 1.541(4) . ?
C31 C32 1.416(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.396(4) . ?
C33 C34 1.373(4) . ?
C34 C35 1.402(4) . ?
C35 C36 1.403(4) . ?
C35 C37 1.536(4) . ?
C37 C38 1.536(4) . ?
C37 C39 1.544(4) . ?
C37 C40 1.530(4) . ?
O1S C2S 1.396(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 Cl1 96.06(6) . . ?
N1 Ir1 C1 90.01(10) . . ?
N1 Ir1 C2 87.10(10) . . ?
N1 Ir1 C5 160.61(10) . . ?
N1 Ir1 C6 160.15(10) . . ?
N1 Ir1 C21 77.92(10) . . ?
N1 Ir1 C31 77.45(10) . . ?
C1 Ir1 Cl1 162.86(8) . . ?
C1 Ir1 C5 89.20(10) . . ?
C1 Ir1 C6 80.18(11) . . ?
C2 Ir1 Cl1 158.34(8) . . ?
C2 Ir1 C1 37.65(11) . . ?
C2 Ir1 C5 80.49(10) . . ?
C2 Ir1 C6 95.25(10) . . ?
C5 Ir1 Cl1 90.27(7) . . ?
C5 Ir1 C6 37.61(10) . . ?
C6 Ir1 Cl1 89.01(8) . . ?
C21 Ir1 Cl1 83.26(7) . . ?
C21 Ir1 C1 113.74(10) . . ?
C21 Ir1 C2 76.45(10) . . ?
C21 Ir1 C5 84.68(10) . . ?
C21 Ir1 C6 121.81(11) . . ?
C31 Ir1 Cl1 85.01(7) . . ?
C31 Ir1 C1 80.68(10) . . ?
C31 Ir1 C2 116.53(10) . . ?
C31 Ir1 C5 121.47(10) . . ?
C31 Ir1 C6 83.92(11) . . ?
C31 Ir1 C21 151.35(10) . . ?
C11 N1 Ir1 118.98(19) . . ?
C15 N1 Ir1 119.20(18) . . ?
C15 N1 C11 121.7(2) . . ?
C2 C1 Ir1 70.83(15) . . ?
C2 C1 C8 121.2(2) . . ?
C8 C1 Ir1 114.16(18) . . ?
C1 C2 Ir1 71.52(15) . . ?
C1 C2 C3 124.5(3) . . ?
C3 C2 Ir1 112.36(18) . . ?
C2 C3 C4 113.0(2) . . ?
C5 C4 C3 113.6(2) . . ?
C4 C5 Ir1 113.71(17) . . ?
C6 C5 Ir1 71.33(15) . . ?
C6 C5 C4 122.2(2) . . ?
C5 C6 Ir1 71.06(15) . . ?
C5 C6 C7 122.9(2) . . ?
C7 C6 Ir1 113.21(18) . . ?
C6 C7 C8 112.8(2) . . ?
C1 C8 C7 114.0(2) . . ?
N1 C11 C12 119.5(3) . . ?
N1 C11 C32 113.2(2) . . ?
C12 C11 C32 127.1(3) . . ?
C13 C12 C11 119.6(3) . . ?
C12 C13 C14 119.7(3) . . ?
C15 C14 C13 119.7(3) . . ?
N1 C15 C14 119.7(3) . . ?
N1 C15 C22 113.6(2) . . ?
C14 C15 C22 126.7(3) . . ?
C22 C21 Ir1 112.30(19) . . ?
C26 C21 Ir1 131.0(2) . . ?
C26 C21 C22 116.7(2) . . ?
C21 C22 C15 116.5(2) . . ?
C23 C22 C15 122.3(3) . . ?
C23 C22 C21 121.2(2) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C25 120.9(3) . . ?
C24 C25 C26 118.0(3) . . ?
C24 C25 C27 121.9(3) . . ?
C26 C25 C27 120.0(3) . . ?
C21 C26 C25 123.0(3) . . ?
C25 C27 C28 111.5(2) . . ?
C25 C27 C29 109.3(2) . . ?
C25 C27 C30 110.1(2) . . ?
C28 C27 C30 108.1(2) . . ?
C29 C27 C28 109.1(3) . . ?
C29 C27 C30 108.7(2) . . ?
C32 C31 Ir1 112.19(19) . . ?
C36 C31 Ir1 131.2(2) . . ?
C36 C31 C32 116.4(2) . . ?
C31 C32 C11 116.6(2) . . ?
C33 C32 C11 122.1(3) . . ?
C33 C32 C31 121.0(3) . . ?
C34 C33 C32 120.8(3) . . ?
C33 C34 C35 120.5(3) . . ?
C34 C35 C36 118.1(3) . . ?
C34 C35 C37 119.6(2) . . ?
C36 C35 C37 122.3(3) . . ?
C35 C36 C31 123.0(3) . . ?
C35 C37 C38 109.5(2) . . ?
C35 C37 C39 108.8(2) . . ?
C38 C37 C39 108.8(3) . . ?
C40 C37 C35 113.1(2) . . ?
C40 C37 C38 108.4(2) . . ?
C40 C37 C39 108.2(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1S Cl1 0.84 2.39 3.211(3) 165.7 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C11 C12 173.27(19) . . . . ?
Ir1 N1 C11 C32 -11.6(3) . . . . ?
Ir1 N1 C15 C14 -173.25(19) . . . . ?
Ir1 N1 C15 C22 7.6(3) . . . . ?
Ir1 C1 C2 C3 -104.9(3) . . . . ?
Ir1 C1 C8 C7 -8.9(3) . . . . ?
Ir1 C2 C3 C4 -29.3(3) . . . . ?
Ir1 C5 C6 C7 -105.9(2) . . . . ?
Ir1 C6 C7 C8 -26.5(3) . . . . ?
Ir1 C21 C22 C15 -2.1(3) . . . . ?
Ir1 C21 C22 C23 179.4(2) . . . . ?
Ir1 C21 C26 C25 -178.3(2) . . . . ?
Ir1 C31 C32 C11 7.0(3) . . . . ?
Ir1 C31 C32 C33 -179.8(2) . . . . ?
Ir1 C31 C36 C35 -176.5(2) . . . . ?
N1 C11 C12 C13 0.8(4) . . . . ?
N1 C11 C32 C31 2.4(3) . . . . ?
N1 C11 C32 C33 -170.6(2) . . . . ?
N1 C15 C22 C21 -3.3(3) . . . . ?
N1 C15 C22 C23 175.3(2) . . . . ?
C1 C2 C3 C4 53.0(4) . . . . ?
C2 C1 C8 C7 -90.3(3) . . . . ?
C2 C3 C4 C5 24.4(3) . . . . ?
C3 C4 C5 Ir1 -8.1(3) . . . . ?
C3 C4 C5 C6 -90.2(3) . . . . ?
C4 C5 C6 Ir1 106.8(2) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C5 C6 C7 C8 55.2(3) . . . . ?
C6 C7 C8 C1 23.0(3) . . . . ?
C8 C1 C2 Ir1 107.2(2) . . . . ?
C8 C1 C2 C3 2.3(4) . . . . ?
C11 N1 C15 C14 2.5(4) . . . . ?
C11 N1 C15 C22 -176.6(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C11 C32 C33 C34 169.1(3) . . . . ?
C12 C11 C32 C31 177.0(3) . . . . ?
C12 C11 C32 C33 4.0(4) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C13 C14 C15 N1 -0.8(4) . . . . ?
C13 C14 C15 C22 178.2(3) . . . . ?
C14 C15 C22 C21 177.6(3) . . . . ?
C14 C15 C22 C23 -3.8(4) . . . . ?
C15 N1 C11 C12 -2.5(4) . . . . ?
C15 N1 C11 C32 172.6(2) . . . . ?
C15 C22 C23 C24 -179.0(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C21 C26 C25 3.1(4) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C23 C24 C25 C27 179.8(3) . . . . ?
C24 C25 C26 C21 -2.0(4) . . . . ?
C24 C25 C27 C28 13.1(4) . . . . ?
C24 C25 C27 C29 -107.7(3) . . . . ?
C24 C25 C27 C30 133.1(3) . . . . ?
C26 C21 C22 C15 176.8(2) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
C26 C25 C27 C28 -166.7(3) . . . . ?
C26 C25 C27 C29 72.5(3) . . . . ?
C26 C25 C27 C30 -46.8(3) . . . . ?
C27 C25 C26 C21 177.8(2) . . . . ?
C31 C32 C33 C34 -3.6(4) . . . . ?
C32 C11 C12 C13 -173.6(3) . . . . ?
C32 C31 C36 C35 -2.9(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C36 3.2(4) . . . . ?
C33 C34 C35 C37 -176.1(3) . . . . ?
C34 C35 C36 C31 -1.2(4) . . . . ?
C34 C35 C37 C38 -52.6(3) . . . . ?
C34 C35 C37 C39 66.2(3) . . . . ?
C34 C35 C37 C40 -173.6(3) . . . . ?
C36 C31 C32 C11 -167.8(2) . . . . ?
C36 C31 C32 C33 5.4(4) . . . . ?
C36 C35 C37 C38 128.2(3) . . . . ?
C36 C35 C37 C39 -113.1(3) . . . . ?
C36 C35 C37 C40 7.2(4) . . . . ?
C37 C35 C36 C31 178.0(2) . . . . ?

_olex2_date_sample_data_collection 2019-02-13
_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 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# 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_wai221cult
_database_code_depnum_ccdc_archive 'CCDC 2072950'
loop_
_audit_author_name
_audit_author_address
'Herman H.-Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H39 Cl Hg Ir N, 1.375(C H2 Cl2), 0.375(C6 H14) '
_chemical_formula_sum            'C36.625 H47 Cl3.75 Hg Ir N'
_chemical_formula_weight         1026.98
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 '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'

_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                   21.7337(2)
_cell_length_b                   11.72515(11)
_cell_length_c                   29.5201(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.7030(11)
_cell_angle_gamma                90
_cell_volume                     7276.30(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18524
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8310
_cell_measurement_theta_min      4.0710
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.148
_exptl_absorpt_coefficient_mu    17.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3956
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39147
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         4.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 116.00   1.00    5.00    --  106.99-125.00 120.00   82
  2  ω   -113.00 -21.00   1.00    2.00    --  -40.57 -57.00-120.00   92
  3  ω    -68.00  26.00   1.00    2.00    --  -40.57  57.00  30.00   94
  4  ω    -67.00  28.00   1.00    2.00    --  -40.57  37.00-180.00   95
  5  ω     27.00  82.00   1.00    2.00    --   40.57 -99.00-180.00   55
  6  ω     79.00 178.00   1.00    5.00    --  106.99  61.00-120.00   99
  7  ω     94.00 178.00   1.00    5.00    --  106.99 125.00 120.00   84
  8  ω     79.00 177.00   1.00    5.00    --  106.99  77.00-180.00   98
  9  ω     73.00 162.00   1.00    5.00    --  106.99  77.00 -60.00   89
 10  ω     32.00 117.00   1.00    5.00    --  106.99-125.00 -30.00   85
 11  ω     34.00 133.00   1.00    5.00    --  106.99 -77.00 120.00   99
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0317534000
_diffrn_orient_matrix_UB_12      0.0472091000
_diffrn_orient_matrix_UB_13      0.0372379000
_diffrn_orient_matrix_UB_21      -0.0660142000
_diffrn_orient_matrix_UB_22      -0.0236023000
_diffrn_orient_matrix_UB_23      -0.0328846000
_diffrn_orient_matrix_UB_31      0.0005201000
_diffrn_orient_matrix_UB_32      -0.1203273000
_diffrn_orient_matrix_UB_33      0.0210563000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11326
_reflns_number_total             13080
_reflns_odcompleteness_completeness 99.82
_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 1.171.39.46 (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.774
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         13080
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+40.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0830
_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
 Cl12-C1S = Cl11-C1S
 1.72 with sigma of 0.02
 Cl13-C2S
 1.72 with sigma of 0.02
 Cl14-C2S
 1.72 with sigma of 0.02
 Cl15-C3S = Cl17-C4S = Cl18-C4S = Cl16-C3S
 1.72 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C4S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 Cl13, Cl14, C2S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 Cl15, Cl16, C3S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 Cl19, Cl20, C5S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 Cl17, Cl18, C4S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Cl15(0.6) Cl16(0.6) C3S(0.6) H3SA(0.6) H3SB(0.6) Cl13(0.2)
 Cl14(0.2) C2S(0.2) H2SA(0.2) H2SB(0.2) Cl17(0.4) Cl18(0.4) C4S(0.4) H4SA(0.4)
 H4SB(0.4) Cl11(0.8) Cl12(0.8) C1S(0.8) H1SA(0.8) H1SB(0.8) Cl19(0.75)
 Cl20(0.75) C5S(0.75) H5SA(0.75) H5SB(0.75)
6.a Ternary CH refined with riding coordinates:
 C31(H31), C32(H32), C35(H35), C36(H36), C31A(H31A), C32A(H32A), C35A(H35A),
 C36A(H36A)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C38(H38A,H38B), C33A(H33C,
 H33D), C34A(H34C,H34D), C37A(H37C,H37D), C38A(H38C,H38D), C3S(H3SA,H3SB),
 C2S(H2SA,H2SB), C4S(H4SA,H4SB), C1S(H1SA,H1SB), C5S(H5SA,H5SB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C13(H13), C14(H14), C16(H16), C22(H22), C23(H23),
 C24(H24), C3A(H3A), C4A(H4A), C6A(H6A), C13A(H13A), C14A(H14A), C16A(H16A),
 C22A(H22A), C23A(H23A), C24A(H24A)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10D,H10E,H10F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Hg1 Hg 0.53982(2) 0.38645(2) 0.24508(2) 0.01939(6) Uani 1 1 d . . . . .
Ir1 Ir 0.63235(2) 0.47673(2) 0.21815(2) 0.01797(6) Uani 1 1 d . . . . .
Cl1 Cl 0.44717(7) 0.32951(12) 0.27120(6) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.5804(2) 0.6200(4) 0.19552(18) 0.0220(10) Uani 1 1 d . . . . .
C1 C 0.5761(3) 0.4274(5) 0.15021(19) 0.0185(11) Uani 1 1 d . . . . .
C2 C 0.5440(3) 0.5206(5) 0.1243(2) 0.0209(12) Uani 1 1 d . . . . .
C3 C 0.5080(3) 0.5069(6) 0.0784(2) 0.0321(15) Uani 1 1 d . . . . .
H3 H 0.4875 0.5709 0.0613 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5021(3) 0.4014(6) 0.0577(2) 0.0293(14) Uani 1 1 d . . . . .
H4 H 0.4782 0.3935 0.0261 0.035 Uiso 1 1 calc R . . . .
C5 C 0.5309(3) 0.3049(5) 0.0824(2) 0.0235(12) Uani 1 1 d . . . . .
C6 C 0.5668(3) 0.3201(5) 0.1283(2) 0.0222(12) Uani 1 1 d . . . . .
H6 H 0.5859 0.2552 0.1455 0.027 Uiso 1 1 calc R . . . .
C7 C 0.5225(4) 0.1867(6) 0.0587(2) 0.0354(16) Uani 1 1 d . . . . .
C8 C 0.4511(5) 0.1559(8) 0.0448(4) 0.074(3) Uani 1 1 d . . . . .
H8A H 0.4364 0.1429 0.0731 0.112 Uiso 1 1 calc GR . . . .
H8B H 0.4448 0.0864 0.0256 0.112 Uiso 1 1 calc GR . . . .
H8C H 0.4269 0.2187 0.0267 0.112 Uiso 1 1 calc GR . . . .
C9 C 0.5578(5) 0.0925(6) 0.0903(3) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.6035 0.1087 0.0986 0.091 Uiso 1 1 calc GR . . . .
H9B H 0.5499 0.0193 0.0738 0.091 Uiso 1 1 calc GR . . . .
H9C H 0.5427 0.0887 0.1189 0.091 Uiso 1 1 calc GR . . . .
C10 C 0.5475(5) 0.1936(7) 0.0146(3) 0.056(2) Uani 1 1 d . . . . .
H10A H 0.5222 0.2490 -0.0072 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.5441 0.1185 -0.0004 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.5921 0.2178 0.0233 0.084 Uiso 1 1 calc GR . . . .
C11 C 0.6430(3) 0.5703(6) 0.2822(2) 0.0300(14) Uani 1 1 d . . . . .
C12 C 0.6135(3) 0.6782(6) 0.2740(2) 0.0308(15) Uani 1 1 d . . . . .
C13 C 0.6139(3) 0.7525(7) 0.3116(3) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.5935 0.8247 0.3061 0.055 Uiso 1 1 calc R . . . .
C14 C 0.6442(4) 0.7186(9) 0.3566(3) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.6431 0.7675 0.3821 0.066 Uiso 1 1 calc R . . . .
C15 C 0.6764(4) 0.6148(8) 0.3659(3) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.6731(4) 0.5429(8) 0.3285(2) 0.0425(19) Uani 1 1 d . . . . .
H16 H 0.6926 0.4701 0.3346 0.051 Uiso 1 1 calc R . . . .
C17 C 0.7121(5) 0.5853(10) 0.4167(3) 0.064(3) Uani 1 1 d . . . . .
C18 C 0.6638(5) 0.5603(11) 0.4444(3) 0.075(3) Uani 1 1 d . . . . .
H18A H 0.6362 0.6268 0.4434 0.113 Uiso 1 1 calc GR . . . .
H18B H 0.6860 0.5437 0.4770 0.113 Uiso 1 1 calc GR . . . .
H18C H 0.6380 0.4943 0.4308 0.113 Uiso 1 1 calc GR . . . .
C19 C 0.7561(5) 0.6810(10) 0.4383(3) 0.080(4) Uani 1 1 d . . . . .
H19A H 0.7848 0.6983 0.4184 0.120 Uiso 1 1 calc GR . . . .
H19B H 0.7811 0.6580 0.4694 0.120 Uiso 1 1 calc GR . . . .
H19C H 0.7310 0.7489 0.4410 0.120 Uiso 1 1 calc GR . . . .
C20 C 0.7558(5) 0.4793(11) 0.4194(3) 0.080(3) Uani 1 1 d . . . . .
H20A H 0.7300 0.4128 0.4064 0.120 Uiso 1 1 calc GR . . . .
H20B H 0.7779 0.4643 0.4522 0.120 Uiso 1 1 calc GR . . . .
H20C H 0.7872 0.4937 0.4014 0.120 Uiso 1 1 calc GR . . . .
C21 C 0.5485(3) 0.6290(5) 0.1494(2) 0.0257(13) Uani 1 1 d . . . . .
C22 C 0.5213(3) 0.7334(6) 0.1323(3) 0.0355(16) Uani 1 1 d . . . . .
H22 H 0.5000 0.7415 0.1001 0.043 Uiso 1 1 calc R . . . .
C23 C 0.5256(3) 0.8249(6) 0.1625(3) 0.0412(18) Uani 1 1 d . . . . .
H23 H 0.5084 0.8967 0.1508 0.049 Uiso 1 1 calc R . . . .
C24 C 0.5550(3) 0.8121(6) 0.2097(3) 0.0391(18) Uani 1 1 d . . . . .
H24 H 0.5565 0.8738 0.2308 0.047 Uiso 1 1 calc R . . . .
C25 C 0.5820(3) 0.7079(5) 0.2256(2) 0.0297(15) Uani 1 1 d . . . . .
C31 C 0.6780(3) 0.3120(5) 0.2161(2) 0.0226(12) Uani 1 1 d . . . . .
H31 H 0.6494 0.2453 0.2163 0.027 Uiso 1 1 calc R . . . .
C32 C 0.7030(3) 0.3599(6) 0.2603(2) 0.0290(14) Uani 1 1 d . . . . .
H32 H 0.6893 0.3215 0.2863 0.035 Uiso 1 1 calc R . . . .
C33 C 0.7706(3) 0.4080(7) 0.2741(3) 0.0417(18) Uani 1 1 d . . . . .
H33A H 0.7866 0.4034 0.3086 0.050 Uiso 1 1 calc R . . . .
H33B H 0.7982 0.3593 0.2602 0.050 Uiso 1 1 calc R . . . .
C34 C 0.7764(3) 0.5292(6) 0.2592(3) 0.0394(18) Uani 1 1 d . . . . .
H34A H 0.8157 0.5364 0.2483 0.047 Uiso 1 1 calc R . . . .
H34B H 0.7810 0.5794 0.2868 0.047 Uiso 1 1 calc R . . . .
C35 C 0.7208(3) 0.5709(5) 0.2208(2) 0.0263(14) Uani 1 1 d . . . . .
H35 H 0.7153 0.6556 0.2206 0.032 Uiso 1 1 calc R . . . .
C36 C 0.7004(3) 0.5219(5) 0.1764(2) 0.0298(15) Uani 1 1 d . . . . .
H36 H 0.6839 0.5770 0.1503 0.036 Uiso 1 1 calc R . . . .
C37 C 0.7350(4) 0.4181(6) 0.1633(3) 0.0446(19) Uani 1 1 d . . . . .
H37A H 0.7274 0.4159 0.1288 0.053 Uiso 1 1 calc R . . . .
H37B H 0.7813 0.4283 0.1766 0.053 Uiso 1 1 calc R . . . .
C38 C 0.7156(3) 0.3039(5) 0.1796(2) 0.0309(15) Uani 1 1 d . . . . .
H38A H 0.6898 0.2623 0.1521 0.037 Uiso 1 1 calc R . . . .
H38B H 0.7544 0.2585 0.1926 0.037 Uiso 1 1 calc R . . . .
Hg1A Hg 0.46187(2) 0.05292(2) 0.25617(2) 0.01954(6) Uani 1 1 d . . . . .
Ir1A Ir 0.37174(2) -0.03765(2) 0.28590(2) 0.01594(6) Uani 1 1 d . . . . .
Cl1A Cl 0.54919(9) 0.11839(13) 0.22613(8) 0.0451(5) Uani 1 1 d . . . . .
N1A N 0.4284(2) -0.1689(4) 0.31843(16) 0.0190(10) Uani 1 1 d . . . . .
C1A C 0.3701(3) -0.1529(5) 0.2289(2) 0.0204(12) Uani 1 1 d . . . . .
C2A C 0.3994(3) -0.2585(5) 0.2449(2) 0.0196(11) Uani 1 1 d . . . . .
C3A C 0.4040(3) -0.3451(5) 0.2132(2) 0.0249(13) Uani 1 1 d . . . . .
H3A H 0.4237 -0.4155 0.2245 0.030 Uiso 1 1 calc R . . . .
C4A C 0.3802(3) -0.3290(5) 0.1658(2) 0.0254(13) Uani 1 1 d . . . . .
H4A H 0.3823 -0.3893 0.1448 0.030 Uiso 1 1 calc R . . . .
C5A C 0.3532(3) -0.2252(5) 0.1485(2) 0.0243(13) Uani 1 1 d . . . . .
C6A C 0.3487(3) -0.1394(5) 0.1806(2) 0.0222(12) Uani 1 1 d . . . . .
H6A H 0.3301 -0.0686 0.1688 0.027 Uiso 1 1 calc R . . . .
C7A C 0.3271(3) -0.2022(6) 0.0959(2) 0.0281(14) Uani 1 1 d . . . . .
C8A C 0.3359(4) -0.3061(6) 0.0661(2) 0.0373(16) Uani 1 1 d . . . . .
H8AA H 0.3809 -0.3273 0.0736 0.056 Uiso 1 1 calc GR . . . .
H8AB H 0.3214 -0.2865 0.0328 0.056 Uiso 1 1 calc GR . . . .
H8AC H 0.3109 -0.3703 0.0729 0.056 Uiso 1 1 calc GR . . . .
C9A C 0.3610(4) -0.0993(6) 0.0811(3) 0.0377(16) Uani 1 1 d . . . . .
H9AA H 0.3569 -0.0332 0.1005 0.057 Uiso 1 1 calc GR . . . .
H9AB H 0.3416 -0.0816 0.0481 0.057 Uiso 1 1 calc GR . . . .
H9AC H 0.4061 -0.1172 0.0852 0.057 Uiso 1 1 calc GR . . . .
C10A C 0.2559(3) -0.1785(7) 0.0857(2) 0.0392(17) Uani 1 1 d . . . . .
H10D H 0.2346 -0.2433 0.0962 0.059 Uiso 1 1 calc GR . . . .
H10E H 0.2386 -0.1675 0.0519 0.059 Uiso 1 1 calc GR . . . .
H10F H 0.2488 -0.1095 0.1024 0.059 Uiso 1 1 calc GR . . . .
C11A C 0.4219(3) 0.0384(5) 0.3512(2) 0.0199(12) Uani 1 1 d . . . . .
C12A C 0.4589(3) -0.0418(5) 0.3820(2) 0.0224(12) Uani 1 1 d . . . . .
C13A C 0.4924(3) -0.0096(6) 0.4269(2) 0.0296(14) Uani 1 1 d . . . . .
H13A H 0.5169 -0.0646 0.4475 0.035 Uiso 1 1 calc R . . . .
C14A C 0.4902(3) 0.1015(6) 0.4417(2) 0.0306(14) Uani 1 1 d . . . . .
H14A H 0.5130 0.1219 0.4726 0.037 Uiso 1 1 calc R . . . .
C15A C 0.4545(3) 0.1859(5) 0.4117(2) 0.0264(13) Uani 1 1 d . . . . .
C16A C 0.4215(3) 0.1506(5) 0.3669(2) 0.0218(12) Uani 1 1 d . . . . .
H16A H 0.3976 0.2057 0.3461 0.026 Uiso 1 1 calc R . . . .
C17A C 0.4534(3) 0.3093(6) 0.4288(2) 0.0342(16) Uani 1 1 d . . . . .
C18A C 0.5203(4) 0.3573(7) 0.4405(4) 0.058(2) Uani 1 1 d . . . . .
H18D H 0.5467 0.3162 0.4673 0.087 Uiso 1 1 calc GR . . . .
H18E H 0.5191 0.4384 0.4482 0.087 Uiso 1 1 calc GR . . . .
H18F H 0.5383 0.3482 0.4134 0.087 Uiso 1 1 calc GR . . . .
C19A C 0.4270(4) 0.3084(7) 0.4724(3) 0.048(2) Uani 1 1 d . . . . .
H19D H 0.3846 0.2737 0.4646 0.071 Uiso 1 1 calc GR . . . .
H19E H 0.4242 0.3868 0.4832 0.071 Uiso 1 1 calc GR . . . .
H19F H 0.4555 0.2641 0.4973 0.071 Uiso 1 1 calc GR . . . .
C20A C 0.4104(4) 0.3857(6) 0.3927(2) 0.0374(16) Uani 1 1 d . . . . .
H20D H 0.4259 0.3883 0.3643 0.056 Uiso 1 1 calc GR . . . .
H20E H 0.4104 0.4628 0.4055 0.056 Uiso 1 1 calc GR . . . .
H20F H 0.3670 0.3552 0.3850 0.056 Uiso 1 1 calc GR . . . .
C21A C 0.4294(3) -0.2676(5) 0.2945(2) 0.0202(12) Uani 1 1 d . . . . .
C22A C 0.4612(3) -0.3624(5) 0.3182(2) 0.0273(13) Uani 1 1 d . . . . .
H22A H 0.4609 -0.4328 0.3022 0.033 Uiso 1 1 calc R . . . .
C23A C 0.4929(3) -0.3535(6) 0.3647(2) 0.0304(14) Uani 1 1 d . . . . .
H23A H 0.5141 -0.4178 0.3811 0.036 Uiso 1 1 calc R . . . .
C24A C 0.4937(3) -0.2499(6) 0.3875(2) 0.0301(14) Uani 1 1 d . . . . .
H24A H 0.5164 -0.2425 0.4194 0.036 Uiso 1 1 calc R . . . .
C25A C 0.4612(3) -0.1570(5) 0.3637(2) 0.0219(12) Uani 1 1 d . . . . .
C31A C 0.3006(3) 0.0589(5) 0.2341(2) 0.0230(12) Uani 1 1 d . . . . .
H31A H 0.3172 0.0927 0.2085 0.028 Uiso 1 1 calc R . . . .
C32A C 0.3176(3) 0.1194(5) 0.2760(2) 0.0240(13) Uani 1 1 d . . . . .
H32A H 0.3436 0.1891 0.2747 0.029 Uiso 1 1 calc R . . . .
C33A C 0.2726(3) 0.1313(5) 0.3083(2) 0.0284(14) Uani 1 1 d . . . . .
H33C H 0.2282 0.1328 0.2888 0.034 Uiso 1 1 calc R . . . .
H33D H 0.2810 0.2052 0.3249 0.034 Uiso 1 1 calc R . . . .
C34A C 0.2789(3) 0.0348(6) 0.3450(2) 0.0304(14) Uani 1 1 d . . . . .
H34C H 0.3060 0.0619 0.3753 0.036 Uiso 1 1 calc R . . . .
H34D H 0.2363 0.0176 0.3495 0.036 Uiso 1 1 calc R . . . .
C35A C 0.3071(3) -0.0729(5) 0.3311(2) 0.0242(13) Uani 1 1 d . . . . .
H35A H 0.3251 -0.1256 0.3578 0.029 Uiso 1 1 calc R . . . .
C36A C 0.2834(3) -0.1281(6) 0.2881(2) 0.0269(13) Uani 1 1 d . . . . .
H36A H 0.2874 -0.2131 0.2895 0.032 Uiso 1 1 calc R . . . .
C37A C 0.2235(3) -0.0843(6) 0.2533(2) 0.0310(14) Uani 1 1 d . . . . .
H37C H 0.1989 -0.1503 0.2372 0.037 Uiso 1 1 calc R . . . .
H37D H 0.1967 -0.0438 0.2707 0.037 Uiso 1 1 calc R . . . .
C38A C 0.2377(3) -0.0046(6) 0.2168(2) 0.0300(14) Uani 1 1 d . . . . .
H38C H 0.2028 0.0517 0.2077 0.036 Uiso 1 1 calc R . . . .
H38D H 0.2390 -0.0492 0.1886 0.036 Uiso 1 1 calc R . . . .
Cl15 Cl 0.6195(3) 0.2814(5) 0.3584(2) 0.0495(12) Uani 0.6 1 d D U P A 1
Cl16 Cl 0.6159(3) 0.0306(4) 0.3550(2) 0.0984(17) Uani 0.6 1 d D U P A 1
C3S C 0.5799(7) 0.1569(10) 0.3585(7) 0.052(4) Uani 0.6 1 d D U P A 1
H3SA H 0.5650 0.1554 0.3875 0.062 Uiso 0.6 1 calc R . P A 1
H3SB H 0.5415 0.1600 0.3320 0.062 Uiso 0.6 1 calc R . P A 1
Cl13 Cl 0.3015(6) 0.2054(11) 0.1213(4) 0.067(3) Uani 0.2 1 d D U P B 2
Cl14 Cl 0.4025(8) 0.3767(12) 0.1344(6) 0.063(3) Uani 0.2 1 d D U P B 2
C2S C 0.3687(14) 0.264(3) 0.1565(10) 0.053(6) Uani 0.2 1 d D U P B 2
H2SA H 0.4011 0.2030 0.1652 0.063 Uiso 0.2 1 calc R . P B 2
H2SB H 0.3585 0.2896 0.1858 0.063 Uiso 0.2 1 calc R . P B 2
Cl17 Cl 0.6375(6) 0.2563(10) 0.3642(6) 0.083(4) Uani 0.4 1 d D U P C 2
Cl18 Cl 0.6479(4) 0.0403(7) 0.3993(4) 0.101(3) Uani 0.4 1 d D U P C 2
C4S C 0.5988(10) 0.1255(16) 0.3581(9) 0.069(5) Uani 0.4 1 d D U P C 2
H4SA H 0.5563 0.1326 0.3644 0.082 Uiso 0.4 1 calc R . P C 2
H4SB H 0.5938 0.0943 0.3262 0.082 Uiso 0.4 1 calc R . P C 2
Cl11 Cl 0.3838(2) 0.1816(3) 0.14885(11) 0.0895(13) Uani 0.8 1 d D . P D 1
Cl12 Cl 0.34388(16) 0.3828(3) 0.09303(11) 0.0681(8) Uani 0.8 1 d D . P D 1
C1S C 0.3977(6) 0.3256(9) 0.1424(4) 0.045(3) Uani 0.8 1 d D . P D 1
H1SA H 0.4416 0.3362 0.1393 0.054 Uiso 0.8 1 calc R . P D 1
H1SB H 0.3937 0.3671 0.1707 0.054 Uiso 0.8 1 calc R . P D 1
Cl19 Cl 0.6463(3) 0.7324(5) 0.0754(2) 0.1335(19) Uani 0.75 1 d . U P . .
Cl20 Cl 0.6617(2) 0.5169(6) 0.03491(17) 0.1158(16) Uani 0.75 1 d . U P . .
C5S C 0.6928(11) 0.650(2) 0.0501(8) 0.137(6) Uani 0.75 1 d . U P . .
H5SA H 0.7353 0.6425 0.0721 0.164 Uiso 0.75 1 calc R . P . .
H5SB H 0.6984 0.6895 0.0217 0.164 Uiso 0.75 1 calc R . P . .


_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
Hg1 Ir1 2.5705(3) . ?
Hg1 Cl1 2.4255(13) . ?
Ir1 N1 2.040(5) . ?
Ir1 C1 2.147(6) . ?
Ir1 C11 2.148(6) . ?
Ir1 C31 2.180(6) . ?
Ir1 C32 2.194(6) . ?
Ir1 C35 2.202(6) . ?
Ir1 C36 2.216(6) . ?
N1 C21 1.365(8) . ?
N1 C25 1.355(8) . ?
C1 C2 1.411(8) . ?
C1 C6 1.406(8) . ?
C2 C3 1.391(9) . ?
C2 C21 1.462(8) . ?
C3 C4 1.371(9) . ?
C4 C5 1.404(9) . ?
C5 C6 1.393(8) . ?
C5 C7 1.542(8) . ?
C7 C8 1.544(11) . ?
C7 C9 1.521(11) . ?
C7 C10 1.535(10) . ?
C11 C12 1.411(10) . ?
C11 C16 1.394(10) . ?
C12 C13 1.409(9) . ?
C12 C25 1.462(10) . ?
C13 C14 1.383(12) . ?
C14 C15 1.395(14) . ?
C15 C16 1.377(11) . ?
C15 C17 1.542(12) . ?
C17 C18 1.516(11) . ?
C17 C19 1.507(12) . ?
C17 C20 1.554(16) . ?
C21 C22 1.397(9) . ?
C22 C23 1.382(10) . ?
C23 C24 1.387(11) . ?
C24 C25 1.385(10) . ?
C31 C32 1.398(9) . ?
C31 C38 1.512(8) . ?
C32 C33 1.528(9) . ?
C33 C34 1.503(10) . ?
C34 C35 1.512(9) . ?
C35 C36 1.395(9) . ?
C36 C37 1.532(9) . ?
C37 C38 1.518(9) . ?
Hg1A Ir1A 2.5704(3) . ?
Hg1A Cl1A 2.4151(15) . ?
Ir1A N1A 2.051(5) . ?
Ir1A C1A 2.152(6) . ?
Ir1A C11A 2.151(6) . ?
Ir1A C31A 2.193(6) . ?
Ir1A C32A 2.165(6) . ?
Ir1A C35A 2.209(6) . ?
Ir1A C36A 2.209(6) . ?
N1A C21A 1.360(8) . ?
N1A C25A 1.354(8) . ?
C1A C2A 1.417(8) . ?
C1A C6A 1.392(8) . ?
C2A C3A 1.401(8) . ?
C2A C21A 1.447(8) . ?
C3A C4A 1.375(9) . ?
C4A C5A 1.391(9) . ?
C5A C6A 1.403(8) . ?
C5A C7A 1.535(8) . ?
C7A C8A 1.542(9) . ?
C7A C9A 1.535(9) . ?
C7A C10A 1.524(9) . ?
C11A C12A 1.410(8) . ?
C11A C16A 1.396(8) . ?
C12A C13A 1.393(9) . ?
C12A C25A 1.459(9) . ?
C13A C14A 1.379(10) . ?
C14A C15A 1.420(10) . ?
C15A C16A 1.398(8) . ?
C15A C17A 1.535(9) . ?
C17A C18A 1.515(10) . ?
C17A C19A 1.537(10) . ?
C17A C20A 1.519(10) . ?
C21A C22A 1.400(8) . ?
C22A C23A 1.375(9) . ?
C23A C24A 1.387(10) . ?
C24A C25A 1.387(9) . ?
C31A C32A 1.393(8) . ?
C31A C38A 1.526(9) . ?
C32A C33A 1.535(8) . ?
C33A C34A 1.547(9) . ?
C34A C35A 1.506(9) . ?
C35A C36A 1.402(9) . ?
C36A C37A 1.527(9) . ?
C37A C38A 1.515(10) . ?
Cl15 C3S 1.694(11) . ?
Cl16 C3S 1.690(12) . ?
Cl13 C2S 1.707(19) . ?
Cl14 C2S 1.719(19) . ?
Cl17 C4S 1.737(17) . ?
Cl18 C4S 1.719(18) . ?
Cl11 C1S 1.733(10) . ?
Cl12 C1S 1.753(11) . ?
Cl19 C5S 1.70(2) . ?
Cl20 C5S 1.72(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Hg1 Ir1 171.64(4) . . ?
N1 Ir1 Hg1 91.68(13) . . ?
N1 Ir1 C1 77.2(2) . . ?
N1 Ir1 C11 78.1(2) . . ?
N1 Ir1 C31 159.9(2) . . ?
N1 Ir1 C32 161.7(2) . . ?
N1 Ir1 C35 90.2(2) . . ?
N1 Ir1 C36 90.7(2) . . ?
C1 Ir1 Hg1 82.71(14) . . ?
C1 Ir1 C11 150.3(2) . . ?
C1 Ir1 C31 83.7(2) . . ?
C1 Ir1 C32 120.8(2) . . ?
C1 Ir1 C35 117.0(2) . . ?
C1 Ir1 C36 81.2(2) . . ?
C11 Ir1 Hg1 81.74(17) . . ?
C11 Ir1 C31 122.0(3) . . ?
C11 Ir1 C32 85.2(3) . . ?
C11 Ir1 C35 79.3(2) . . ?
C11 Ir1 C36 115.4(2) . . ?
C31 Ir1 Hg1 92.35(15) . . ?
C31 Ir1 C32 37.3(2) . . ?
C31 Ir1 C35 92.6(2) . . ?
C31 Ir1 C36 79.8(2) . . ?
C32 Ir1 Hg1 93.33(17) . . ?
C32 Ir1 C35 79.2(2) . . ?
C32 Ir1 C36 89.6(3) . . ?
C35 Ir1 Hg1 160.14(18) . . ?
C35 Ir1 C36 36.8(2) . . ?
C36 Ir1 Hg1 162.79(18) . . ?
C21 N1 Ir1 119.2(4) . . ?
C25 N1 Ir1 119.5(4) . . ?
C25 N1 C21 121.1(5) . . ?
C2 C1 Ir1 112.6(4) . . ?
C6 C1 Ir1 130.7(4) . . ?
C6 C1 C2 116.7(5) . . ?
C1 C2 C21 115.9(5) . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 C21 122.9(6) . . ?
C4 C3 C2 120.3(6) . . ?
C3 C4 C5 121.0(6) . . ?
C4 C5 C7 120.3(6) . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 C7 121.8(6) . . ?
C5 C6 C1 122.8(6) . . ?
C5 C7 C8 109.0(6) . . ?
C9 C7 C5 113.1(6) . . ?
C9 C7 C8 108.0(8) . . ?
C9 C7 C10 109.1(7) . . ?
C10 C7 C5 108.1(6) . . ?
C10 C7 C8 109.5(7) . . ?
C12 C11 Ir1 111.4(5) . . ?
C16 C11 Ir1 131.6(6) . . ?
C16 C11 C12 117.0(6) . . ?
C11 C12 C25 117.4(6) . . ?
C13 C12 C11 120.5(7) . . ?
C13 C12 C25 122.0(7) . . ?
C14 C13 C12 119.0(8) . . ?
C13 C14 C15 122.1(7) . . ?
C14 C15 C17 119.4(8) . . ?
C16 C15 C14 117.1(8) . . ?
C16 C15 C17 123.5(9) . . ?
C15 C16 C11 124.1(9) . . ?
C15 C17 C20 112.4(8) . . ?
C18 C17 C15 108.8(8) . . ?
C18 C17 C20 108.4(9) . . ?
C19 C17 C15 110.7(8) . . ?
C19 C17 C18 111.5(8) . . ?
C19 C17 C20 105.1(9) . . ?
N1 C21 C2 113.0(5) . . ?
N1 C21 C22 119.3(6) . . ?
C22 C21 C2 127.6(6) . . ?
C23 C22 C21 119.6(7) . . ?
C22 C23 C24 120.2(7) . . ?
C25 C24 C23 119.0(6) . . ?
N1 C25 C12 112.8(6) . . ?
N1 C25 C24 120.7(7) . . ?
C24 C25 C12 126.5(6) . . ?
C32 C31 Ir1 71.9(3) . . ?
C32 C31 C38 122.5(6) . . ?
C38 C31 Ir1 114.0(4) . . ?
C31 C32 Ir1 70.8(3) . . ?
C31 C32 C33 121.2(6) . . ?
C33 C32 Ir1 114.1(4) . . ?
C34 C33 C32 114.6(6) . . ?
C33 C34 C35 114.5(5) . . ?
C34 C35 Ir1 112.8(4) . . ?
C36 C35 Ir1 72.2(3) . . ?
C36 C35 C34 125.0(6) . . ?
C35 C36 Ir1 71.0(3) . . ?
C35 C36 C37 120.4(7) . . ?
C37 C36 Ir1 113.0(4) . . ?
C38 C37 C36 115.2(5) . . ?
C31 C38 C37 114.6(5) . . ?
Cl1A Hg1A Ir1A 174.09(4) . . ?
N1A Ir1A Hg1A 92.90(12) . . ?
N1A Ir1A C1A 77.5(2) . . ?
N1A Ir1A C11A 77.5(2) . . ?
N1A Ir1A C31A 161.3(2) . . ?
N1A Ir1A C32A 160.5(2) . . ?
N1A Ir1A C35A 88.6(2) . . ?
N1A Ir1A C36A 92.8(2) . . ?
C1A Ir1A Hg1A 81.67(15) . . ?
C1A Ir1A C31A 84.9(2) . . ?
C1A Ir1A C32A 121.9(2) . . ?
C1A Ir1A C35A 117.9(2) . . ?
C1A Ir1A C36A 83.1(2) . . ?
C11A Ir1A Hg1A 82.99(15) . . ?
C11A Ir1A C1A 149.8(2) . . ?
C11A Ir1A C31A 121.2(2) . . ?
C11A Ir1A C32A 84.4(2) . . ?
C11A Ir1A C35A 78.0(2) . . ?
C11A Ir1A C36A 114.8(2) . . ?
C31A Ir1A Hg1A 90.70(16) . . ?
C31A Ir1A C35A 94.2(2) . . ?
C31A Ir1A C36A 78.7(2) . . ?
C32A Ir1A Hg1A 92.18(16) . . ?
C32A Ir1A C31A 37.3(2) . . ?
C32A Ir1A C35A 80.4(2) . . ?
C32A Ir1A C36A 88.0(2) . . ?
C35A Ir1A Hg1A 160.13(16) . . ?
C36A Ir1A Hg1A 162.14(17) . . ?
C36A Ir1A C35A 37.0(2) . . ?
C21A N1A Ir1A 118.8(4) . . ?
C25A N1A Ir1A 119.2(4) . . ?
C25A N1A C21A 121.9(5) . . ?
C2A C1A Ir1A 111.8(4) . . ?
C6A C1A Ir1A 131.6(4) . . ?
C6A C1A C2A 116.5(5) . . ?
C1A C2A C21A 116.7(5) . . ?
C3A C2A C1A 120.9(5) . . ?
C3A C2A C21A 122.1(5) . . ?
C4A C3A C2A 120.5(6) . . ?
C3A C4A C5A 120.6(6) . . ?
C4A C5A C6A 118.2(6) . . ?
C4A C5A C7A 122.7(6) . . ?
C6A C5A C7A 119.1(6) . . ?
C1A C6A C5A 123.3(6) . . ?
C5A C7A C8A 111.8(6) . . ?
C5A C7A C9A 110.2(5) . . ?
C9A C7A C8A 108.7(5) . . ?
C10A C7A C5A 109.2(5) . . ?
C10A C7A C8A 107.3(6) . . ?
C10A C7A C9A 109.7(6) . . ?
C12A C11A Ir1A 112.2(4) . . ?
C16A C11A Ir1A 130.1(4) . . ?
C16A C11A C12A 117.6(5) . . ?
C11A C12A C25A 116.5(5) . . ?
C13A C12A C11A 120.6(6) . . ?
C13A C12A C25A 122.9(6) . . ?
C14A C13A C12A 120.4(6) . . ?
C13A C14A C15A 121.2(6) . . ?
C14A C15A C17A 120.2(6) . . ?
C16A C15A C14A 116.8(6) . . ?
C16A C15A C17A 122.9(6) . . ?
C11A C16A C15A 123.3(6) . . ?
C15A C17A C19A 108.0(6) . . ?
C18A C17A C15A 109.3(6) . . ?
C18A C17A C19A 110.7(7) . . ?
C18A C17A C20A 109.0(6) . . ?
C20A C17A C15A 112.5(6) . . ?
C20A C17A C19A 107.3(6) . . ?
N1A C21A C2A 113.6(5) . . ?
N1A C21A C22A 119.2(6) . . ?
C22A C21A C2A 127.0(6) . . ?
C23A C22A C21A 119.8(6) . . ?
C22A C23A C24A 119.5(6) . . ?
C23A C24A C25A 120.0(6) . . ?
N1A C25A C12A 113.6(5) . . ?
N1A C25A C24A 119.4(6) . . ?
C24A C25A C12A 127.0(6) . . ?
C32A C31A Ir1A 70.3(3) . . ?
C32A C31A C38A 124.0(6) . . ?
C38A C31A Ir1A 113.2(4) . . ?
C31A C32A Ir1A 72.5(3) . . ?
C31A C32A C33A 122.0(5) . . ?
C33A C32A Ir1A 113.8(4) . . ?
C32A C33A C34A 114.3(5) . . ?
C35A C34A C33A 113.1(5) . . ?
C34A C35A Ir1A 111.8(4) . . ?
C36A C35A Ir1A 71.5(3) . . ?
C36A C35A C34A 123.5(6) . . ?
C35A C36A Ir1A 71.5(3) . . ?
C35A C36A C37A 120.6(6) . . ?
C37A C36A Ir1A 114.6(4) . . ?
C38A C37A C36A 113.2(5) . . ?
C37A C38A C31A 113.0(5) . . ?
Cl16 C3S Cl15 120.8(9) . . ?
Cl13 C2S Cl14 117.3(17) . . ?
Cl18 C4S Cl17 104.1(12) . . ?
Cl11 C1S Cl12 111.5(6) . . ?
Cl19 C5S Cl20 113.1(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C21 C2 13.7(6) . . . . ?
Ir1 N1 C21 C22 -170.0(5) . . . . ?
Ir1 N1 C25 C12 -10.1(7) . . . . ?
Ir1 N1 C25 C24 170.5(4) . . . . ?
Ir1 C1 C2 C3 176.3(5) . . . . ?
Ir1 C1 C2 C21 -6.7(6) . . . . ?
Ir1 C1 C6 C5 -176.3(4) . . . . ?
Ir1 C11 C12 C13 178.7(5) . . . . ?
Ir1 C11 C12 C25 -0.1(7) . . . . ?
Ir1 C11 C16 C15 178.9(5) . . . . ?
Ir1 C31 C32 C33 -107.2(6) . . . . ?
Ir1 C31 C38 C37 20.8(8) . . . . ?
Ir1 C32 C33 C34 3.7(9) . . . . ?
Ir1 C35 C36 C37 -106.1(5) . . . . ?
Ir1 C36 C37 C38 1.7(9) . . . . ?
N1 C21 C22 C23 -1.8(10) . . . . ?
C1 C2 C3 C4 1.2(10) . . . . ?
C1 C2 C21 N1 -3.8(7) . . . . ?
C1 C2 C21 C22 -179.8(6) . . . . ?
C2 C1 C6 C5 3.4(8) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C2 C21 C22 C23 173.9(6) . . . . ?
C3 C2 C21 N1 173.1(6) . . . . ?
C3 C2 C21 C22 -2.8(10) . . . . ?
C3 C4 C5 C6 -1.5(9) . . . . ?
C3 C4 C5 C7 178.8(6) . . . . ?
C4 C5 C6 C1 -1.0(9) . . . . ?
C4 C5 C7 C8 -60.8(9) . . . . ?
C4 C5 C7 C9 179.0(7) . . . . ?
C4 C5 C7 C10 58.2(9) . . . . ?
C6 C1 C2 C3 -3.5(8) . . . . ?
C6 C1 C2 C21 173.5(5) . . . . ?
C6 C5 C7 C8 119.5(8) . . . . ?
C6 C5 C7 C9 -0.7(9) . . . . ?
C6 C5 C7 C10 -121.6(7) . . . . ?
C7 C5 C6 C1 178.7(6) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C11 C12 C25 N1 6.3(8) . . . . ?
C11 C12 C25 C24 -174.4(6) . . . . ?
C12 C11 C16 C15 -1.0(10) . . . . ?
C12 C13 C14 C15 2.2(10) . . . . ?
C13 C12 C25 N1 -172.4(6) . . . . ?
C13 C12 C25 C24 6.9(10) . . . . ?
C13 C14 C15 C16 -4.4(11) . . . . ?
C13 C14 C15 C17 176.8(7) . . . . ?
C14 C15 C16 C11 3.8(11) . . . . ?
C14 C15 C17 C18 71.3(10) . . . . ?
C14 C15 C17 C19 -51.6(11) . . . . ?
C14 C15 C17 C20 -168.7(8) . . . . ?
C16 C11 C12 C13 -1.4(9) . . . . ?
C16 C11 C12 C25 179.9(6) . . . . ?
C16 C15 C17 C18 -107.4(10) . . . . ?
C16 C15 C17 C19 129.7(10) . . . . ?
C16 C15 C17 C20 12.6(11) . . . . ?
C17 C15 C16 C11 -177.5(7) . . . . ?
C21 N1 C25 C12 174.8(5) . . . . ?
C21 N1 C25 C24 -4.6(9) . . . . ?
C21 C2 C3 C4 -175.6(6) . . . . ?
C21 C22 C23 C24 -2.0(10) . . . . ?
C22 C23 C24 C25 2.6(10) . . . . ?
C23 C24 C25 N1 0.7(9) . . . . ?
C23 C24 C25 C12 -178.6(6) . . . . ?
C25 N1 C21 C2 -171.2(5) . . . . ?
C25 N1 C21 C22 5.1(9) . . . . ?
C25 C12 C13 C14 179.5(6) . . . . ?
C31 C32 C33 C34 85.0(9) . . . . ?
C32 C31 C38 C37 -62.4(8) . . . . ?
C32 C33 C34 C35 -18.5(10) . . . . ?
C33 C34 C35 Ir1 24.5(8) . . . . ?
C33 C34 C35 C36 -59.1(9) . . . . ?
C34 C35 C36 Ir1 105.8(6) . . . . ?
C34 C35 C36 C37 -0.3(9) . . . . ?
C35 C36 C37 C38 82.5(9) . . . . ?
C36 C37 C38 C31 -14.6(10) . . . . ?
C38 C31 C32 Ir1 107.4(5) . . . . ?
C38 C31 C32 C33 0.3(9) . . . . ?
Ir1A N1A C21A C2A 12.2(6) . . . . ?
Ir1A N1A C21A C22A -171.7(4) . . . . ?
Ir1A N1A C25A C12A -8.7(6) . . . . ?
Ir1A N1A C25A C24A 172.6(4) . . . . ?
Ir1A C1A C2A C3A -179.3(4) . . . . ?
Ir1A C1A C2A C21A -5.1(6) . . . . ?
Ir1A C1A C6A C5A 178.4(4) . . . . ?
Ir1A C11A C12A C13A -176.9(4) . . . . ?
Ir1A C11A C12A C25A 4.8(6) . . . . ?
Ir1A C11A C16A C15A 176.5(4) . . . . ?
Ir1A C31A C32A C33A -107.6(6) . . . . ?
Ir1A C31A C38A C37A 30.0(6) . . . . ?
Ir1A C32A C33A C34A 5.6(7) . . . . ?
Ir1A C35A C36A C37A -108.2(6) . . . . ?
Ir1A C36A C37A C38A 12.4(7) . . . . ?
N1A C21A C22A C23A -2.4(8) . . . . ?
C1A C2A C3A C4A 0.2(8) . . . . ?
C1A C2A C21A N1A -4.0(7) . . . . ?
C1A C2A C21A C22A -179.8(5) . . . . ?
C2A C1A C6A C5A 2.0(8) . . . . ?
C2A C3A C4A C5A 2.2(9) . . . . ?
C2A C21A C22A C23A 173.2(6) . . . . ?
C3A C2A C21A N1A 170.1(5) . . . . ?
C3A C2A C21A C22A -5.7(9) . . . . ?
C3A C4A C5A C6A -2.4(9) . . . . ?
C3A C4A C5A C7A 178.9(5) . . . . ?
C4A C5A C6A C1A 0.2(9) . . . . ?
C4A C5A C7A C8A -1.0(8) . . . . ?
C4A C5A C7A C9A -122.0(6) . . . . ?
C4A C5A C7A C10A 117.6(7) . . . . ?
C6A C1A C2A C3A -2.2(8) . . . . ?
C6A C1A C2A C21A 172.0(5) . . . . ?
C6A C5A C7A C8A -179.7(5) . . . . ?
C6A C5A C7A C9A 59.3(7) . . . . ?
C6A C5A C7A C10A -61.2(7) . . . . ?
C7A C5A C6A C1A 179.0(5) . . . . ?
C11A C12A C13A C14A -0.5(9) . . . . ?
C11A C12A C25A N1A 2.1(7) . . . . ?
C11A C12A C25A C24A -179.3(6) . . . . ?
C12A C11A C16A C15A -1.6(8) . . . . ?
C12A C13A C14A C15A -0.6(10) . . . . ?
C13A C12A C25A N1A -176.2(5) . . . . ?
C13A C12A C25A C24A 2.4(9) . . . . ?
C13A C14A C15A C16A 0.6(9) . . . . ?
C13A C14A C15A C17A -179.3(6) . . . . ?
C14A C15A C16A C11A 0.5(9) . . . . ?
C14A C15A C17A C18A 61.4(8) . . . . ?
C14A C15A C17A C19A -59.0(8) . . . . ?
C14A C15A C17A C20A -177.3(6) . . . . ?
C16A C11A C12A C13A 1.6(8) . . . . ?
C16A C11A C12A C25A -176.7(5) . . . . ?
C16A C15A C17A C18A -118.5(7) . . . . ?
C16A C15A C17A C19A 121.0(7) . . . . ?
C16A C15A C17A C20A 2.7(9) . . . . ?
C17A C15A C16A C11A -179.5(6) . . . . ?
C21A N1A C25A C12A 174.7(5) . . . . ?
C21A N1A C25A C24A -4.0(8) . . . . ?
C21A C2A C3A C4A -173.7(5) . . . . ?
C21A C22A C23A C24A -0.8(9) . . . . ?
C22A C23A C24A C25A 1.7(9) . . . . ?
C23A C24A C25A N1A 0.7(9) . . . . ?
C23A C24A C25A C12A -177.9(6) . . . . ?
C25A N1A C21A C2A -171.3(5) . . . . ?
C25A N1A C21A C22A 4.9(8) . . . . ?
C25A C12A C13A C14A 177.7(6) . . . . ?
C31A C32A C33A C34A 89.1(7) . . . . ?
C32A C31A C38A C37A -51.2(8) . . . . ?
C32A C33A C34A C35A -22.7(8) . . . . ?
C33A C34A C35A Ir1A 28.7(7) . . . . ?
C33A C34A C35A C36A -53.0(8) . . . . ?
C34A C35A C36A Ir1A 104.4(6) . . . . ?
C34A C35A C36A C37A -3.8(9) . . . . ?
C35A C36A C37A C38A 94.7(7) . . . . ?
C36A C37A C38A C31A -27.3(8) . . . . ?
C38A C31A C32A Ir1A 105.3(6) . . . . ?
C38A C31A C32A C33A -2.3(9) . . . . ?

_smtbx_masks_special_details     
;
162 electrons from 4 voids which account for about 3 molecules 
of hexane in a unit cell, or 0.375 molecule of hexane per 
asymmetric unit with Z equals to 8.  
;

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 0.169 0.313 0.032 193.6 43.6 ?
2 -0.169 0.687 0.968 193.6 37.4 ?
3 0.331 0.813 0.468 193.6 37.5 ?
4 0.669 0.187 0.532 193.6 43.5 ?

_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 2.635
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# 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_wai262_173k
_database_code_depnum_ccdc_archive 'CCDC 2072952'
loop_
_audit_author_name
_audit_author_address
'Herman H.-Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H55 Ir N2 O'
_chemical_formula_sum            'C51 H55 Ir N2 O'
_chemical_formula_weight         904.17
_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'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.78531(10)
_cell_length_b                   12.98197(13)
_cell_length_c                   28.0763(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.5588(8)
_cell_angle_gamma                90
_cell_volume                     4293.99(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10445
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      72.5940
_cell_measurement_theta_min      3.1360
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    6.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16314
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.648
_diffrn_reflns_theta_min         3.149
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00 133.00   1.00    8.00    --  103.43 -61.00  60.00  102
  2  ω   -114.00 -13.00   1.00    3.00    --  -41.26 -57.00 120.00  101
  3  ω    -87.00  -6.00   1.00    3.00    --  -41.26 125.00-180.00   81
  4  ω    103.00 178.00   1.00    8.00    --  103.43  77.00  60.00   75
  5  ω     21.00 106.00   1.00    8.00    --  103.43 -94.00   0.00   85
  6  ω     32.00 106.00   1.00    8.00    --  103.43 -94.00 -60.00   74
  7  ω     84.00 172.00   1.00    8.00    --  103.43  45.00-150.00   88
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0007570000
_diffrn_orient_matrix_UB_12      0.1181856000
_diffrn_orient_matrix_UB_13      -0.0051112000
_diffrn_orient_matrix_UB_21      0.1304413000
_diffrn_orient_matrix_UB_22      0.0001379000
_diffrn_orient_matrix_UB_23      -0.0025132000
_diffrn_orient_matrix_UB_31      -0.0095846000
_diffrn_orient_matrix_UB_32      -0.0109339000
_diffrn_orient_matrix_UB_33      -0.0545660000
_diffrn_oxdiff_digest_frames     
;
0121fab847af4456d270f0a1743d0c45fa00027f6ba
;
_diffrn_oxdiff_digest_hkl        
;
01f0de7549158e26fda870a19b216c87886f07
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7466
_reflns_number_total             8191
_reflns_odcompleteness_completeness 98.86
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_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         0.756
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8191
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+1.5028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0565
_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. Rigid body (RIGU) restrains
 C40, C47, C48, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40, C47A, C48A, C49A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: C47(0.815) H47A(0.815) H47B(0.815) H47C(0.815) C48(0.815)
 H48A(0.815) H48B(0.815) H48C(0.815) C49(0.815) H49A(0.815) H49B(0.815)
 H49C(0.815) C47A(0.185) H47D(0.185) H47E(0.185) H47F(0.185) C48A(0.185)
 H48D(0.185) H48E(0.185) H48F(0.185) C49A(0.185) H49D(0.185) H49E(0.185)
 H49F(0.185)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C15(H15), C16(H16), C23(H23),
 C25(H25), C26(H26), C33(H33), C34(H34), C35(H35), C43(H43), C45(H45), C46(H46),
  C53(H53), C55(H55), C56(H56)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C47A(H47D,H47E,H47F), C48A(H48D,H48E,H48F), C49A(H49D,
 H49E,H49F)
;
_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
Ir1 Ir 0.44388(2) 0.59418(2) 0.36012(2) 0.01783(4) Uani 1 1 d . . . . .
O1 O 0.27576(18) 0.51621(18) 0.28793(7) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.53695(18) 0.64428(18) 0.42343(7) 0.0214(4) Uani 1 1 d . . . . .
N31 N 0.53594(18) 0.67042(18) 0.30855(7) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.3418(2) 0.5487(2) 0.31504(9) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.6300(2) 0.7057(2) 0.42688(9) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.6585(3) 0.7563(3) 0.46876(10) 0.0348(7) Uani 1 1 d . . . . .
H3 H 0.7198 0.8013 0.4697 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5967(3) 0.7405(3) 0.50927(11) 0.0403(8) Uani 1 1 d . . . . .
H4 H 0.6159 0.7742 0.5376 0.048 Uiso 1 1 calc R . . . .
C5 C 0.5071(3) 0.6747(3) 0.50672(10) 0.0336(7) Uani 1 1 d . . . . .
H5 H 0.4660 0.6613 0.5338 0.040 Uiso 1 1 calc R . . . .
C6 C 0.4763(2) 0.6270(2) 0.46368(9) 0.0237(5) Uani 1 1 d . . . . .
C10 C 0.9766(2) 0.7583(3) 0.28394(11) 0.0376(7) Uani 1 1 d . . . . .
C11 C 0.7096(2) 0.7175(2) 0.38707(9) 0.0246(5) Uani 1 1 d . . . . .
C12 C 0.7775(2) 0.6356(2) 0.37383(9) 0.0258(5) Uani 1 1 d . . . . .
H12 H 0.7664 0.5709 0.3871 0.031 Uiso 1 1 calc R . . . .
C13 C 0.8622(2) 0.6499(2) 0.34083(10) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.9075 0.5943 0.3326 0.034 Uiso 1 1 calc R . . . .
C14 C 0.8807(2) 0.7453(3) 0.31984(10) 0.0290(6) Uani 1 1 d . . . . .
C15 C 0.8119(2) 0.8264(2) 0.33323(11) 0.0324(6) Uani 1 1 d . . . . .
H15 H 0.8220 0.8909 0.3195 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7280(2) 0.8132(2) 0.36678(10) 0.0303(6) Uani 1 1 d . . . . .
H16 H 0.6840 0.8691 0.3756 0.036 Uiso 1 1 calc R . . . .
C17 C 0.9781(4) 0.8651(4) 0.2625(2) 0.0859(19) Uani 1 1 d . . . . .
H17A H 1.0396 0.8703 0.2410 0.129 Uiso 1 1 calc GR . . . .
H17B H 0.9879 0.9151 0.2874 0.129 Uiso 1 1 calc GR . . . .
H17C H 0.9076 0.8775 0.2455 0.129 Uiso 1 1 calc GR . . . .
C18 C 1.0892(3) 0.7389(4) 0.30970(14) 0.0574(11) Uani 1 1 d . . . . .
H18A H 1.0976 0.7857 0.3360 0.086 Uiso 1 1 calc GR . . . .
H18B H 1.1499 0.7495 0.2881 0.086 Uiso 1 1 calc GR . . . .
H18C H 1.0914 0.6693 0.3213 0.086 Uiso 1 1 calc GR . . . .
C19 C 0.9622(4) 0.6809(5) 0.24328(15) 0.0768(16) Uani 1 1 d . . . . .
H19A H 0.9637 0.6122 0.2560 0.115 Uiso 1 1 calc GR . . . .
H19B H 1.0229 0.6891 0.2215 0.115 Uiso 1 1 calc GR . . . .
H19C H 0.8909 0.6926 0.2268 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.0811(3) 0.3692(3) 0.43141(12) 0.0400(7) Uani 1 1 d . . . . .
C21 C 0.3781(2) 0.5601(2) 0.45827(9) 0.0236(5) Uani 1 1 d . . . . .
C22 C 0.3497(2) 0.5285(2) 0.41132(9) 0.0222(5) Uani 1 1 d . . . . .
C23 C 0.2552(2) 0.4645(2) 0.40524(10) 0.0266(6) Uani 1 1 d . . . . .
H23 H 0.2366 0.4413 0.3747 0.032 Uiso 1 1 calc R . . . .
C24 C 0.1871(2) 0.4335(2) 0.44257(11) 0.0303(6) Uani 1 1 d . . . . .
C25 C 0.2177(3) 0.4676(3) 0.48850(11) 0.0354(7) Uani 1 1 d . . . . .
H25 H 0.1738 0.4487 0.5141 0.043 Uiso 1 1 calc R . . . .
C26 C 0.3121(2) 0.5287(2) 0.49624(10) 0.0310(6) Uani 1 1 d . . . . .
H26 H 0.3320 0.5493 0.5271 0.037 Uiso 1 1 calc R . . . .
C27 C 0.0222(4) 0.3345(4) 0.47662(16) 0.0715(15) Uani 1 1 d . . . . .
H27A H 0.0725 0.2910 0.4951 0.107 Uiso 1 1 calc GR . . . .
H27B H -0.0455 0.2969 0.4680 0.107 Uiso 1 1 calc GR . . . .
H27C H 0.0027 0.3938 0.4951 0.107 Uiso 1 1 calc GR . . . .
C28 C -0.0023(3) 0.4341(3) 0.40165(14) 0.0484(9) Uani 1 1 d . . . . .
H28A H -0.0216 0.4950 0.4191 0.073 Uiso 1 1 calc GR . . . .
H28B H -0.0698 0.3948 0.3948 0.073 Uiso 1 1 calc GR . . . .
H28C H 0.0320 0.4534 0.3723 0.073 Uiso 1 1 calc GR . . . .
C29 C 0.1135(3) 0.2740(3) 0.4031(2) 0.0685(13) Uani 1 1 d . . . . .
H29A H 0.1454 0.2947 0.3735 0.103 Uiso 1 1 calc GR . . . .
H29B H 0.0471 0.2328 0.3968 0.103 Uiso 1 1 calc GR . . . .
H29C H 0.1684 0.2344 0.4212 0.103 Uiso 1 1 calc GR . . . .
C32 C 0.5057(2) 0.7683(2) 0.29791(9) 0.0234(5) Uani 1 1 d . . . . .
C33 C 0.5524(2) 0.8148(2) 0.25831(10) 0.0289(6) Uani 1 1 d . . . . .
H33 H 0.5338 0.8823 0.2502 0.035 Uiso 1 1 calc R . . . .
C34 C 0.6269(2) 0.7589(2) 0.23119(9) 0.0305(6) Uani 1 1 d . . . . .
H34 H 0.6579 0.7891 0.2045 0.037 Uiso 1 1 calc R . . . .
C35 C 0.6561(2) 0.6587(2) 0.24315(9) 0.0282(6) Uani 1 1 d . . . . .
H35 H 0.7064 0.6218 0.2247 0.034 Uiso 1 1 calc R . . . .
C36 C 0.6091(2) 0.6139(2) 0.28314(9) 0.0224(5) Uani 1 1 d . . . . .
C40 C 0.1887(4) 0.9301(3) 0.43476(14) 0.0518(8) Uani 1 1 d . U . . .
C41 C 0.4236(2) 0.8117(2) 0.33120(9) 0.0233(5) Uani 1 1 d . . . . .
C42 C 0.3760(2) 0.7435(2) 0.36444(9) 0.0217(5) Uani 1 1 d . . . . .
C43 C 0.3007(2) 0.7833(2) 0.39682(9) 0.0257(5) Uani 1 1 d . . . . .
H43 H 0.2684 0.7388 0.4186 0.031 Uiso 1 1 calc R . . . .
C44 C 0.2713(3) 0.8872(2) 0.39803(11) 0.0315(6) Uani 1 1 d . . . . .
C45 C 0.3205(3) 0.9528(2) 0.36481(11) 0.0345(6) Uani 1 1 d . . . . .
H45 H 0.3022 1.0225 0.3649 0.041 Uiso 1 1 calc R . . . .
C46 C 0.3953(3) 0.9166(2) 0.33207(10) 0.0304(6) Uani 1 1 d . . . . .
H46 H 0.4272 0.9616 0.3104 0.037 Uiso 1 1 calc R . . . .
C47 C 0.0879(5) 0.9844(4) 0.40695(19) 0.0601(11) Uani 0.815 1 d . U P A 1
H47A H 0.0414 1.0203 0.4291 0.090 Uiso 0.815 1 calc GR . P A 1
H47B H 0.0430 0.9336 0.3902 0.090 Uiso 0.815 1 calc GR . P A 1
H47C H 0.1176 1.0326 0.3846 0.090 Uiso 0.815 1 calc GR . P A 1
C48 C 0.2491(5) 1.0108(4) 0.46465(19) 0.0634(12) Uani 0.815 1 d . U P A 1
H48A H 0.2753 1.0649 0.4444 0.095 Uiso 0.815 1 calc GR . P A 1
H48B H 0.3128 0.9801 0.4813 0.095 Uiso 0.815 1 calc GR . P A 1
H48C H 0.1977 1.0388 0.4872 0.095 Uiso 0.815 1 calc GR . P A 1
C49 C 0.1411(5) 0.8494(4) 0.4658(2) 0.0624(12) Uani 0.815 1 d . U P A 1
H49A H 0.2015 0.8170 0.4839 0.094 Uiso 0.815 1 calc GR . P A 1
H49B H 0.1024 0.7987 0.4465 0.094 Uiso 0.815 1 calc GR . P A 1
H49C H 0.0886 0.8801 0.4871 0.094 Uiso 0.815 1 calc GR . P A 1
C50 C 0.6618(2) 0.1950(2) 0.35513(10) 0.0290(6) Uani 1 1 d . . . . .
C51 C 0.6263(2) 0.5090(2) 0.30203(8) 0.0222(5) Uani 1 1 d . . . . .
C52 C 0.5574(2) 0.4769(2) 0.34010(8) 0.0209(5) Uani 1 1 d . . . . .
C53 C 0.5706(2) 0.3758(2) 0.35639(8) 0.0212(5) Uani 1 1 d . . . . .
H53 H 0.5246 0.3530 0.3806 0.025 Uiso 1 1 calc R . . . .
C54 C 0.6497(2) 0.3073(2) 0.33803(9) 0.0247(5) Uani 1 1 d . . . . .
C55 C 0.7195(2) 0.3435(2) 0.30231(10) 0.0277(6) Uani 1 1 d . . . . .
H55 H 0.7751 0.3004 0.2905 0.033 Uiso 1 1 calc R . . . .
C56 C 0.7077(2) 0.4423(2) 0.28415(9) 0.0266(6) Uani 1 1 d . . . . .
H56 H 0.7543 0.4643 0.2599 0.032 Uiso 1 1 calc R . . . .
C57 C 0.6617(3) 0.1230(3) 0.31144(12) 0.0429(8) Uani 1 1 d . . . . .
H57A H 0.5958 0.1365 0.2916 0.064 Uiso 1 1 calc GR . . . .
H57B H 0.6605 0.0526 0.3219 0.064 Uiso 1 1 calc GR . . . .
H57C H 0.7288 0.1350 0.2936 0.064 Uiso 1 1 calc GR . . . .
C58 C 0.7740(4) 0.1829(3) 0.38264(15) 0.0586(11) Uani 1 1 d . . . . .
H58A H 0.8351 0.2037 0.3629 0.088 Uiso 1 1 calc GR . . . .
H58B H 0.7841 0.1121 0.3917 0.088 Uiso 1 1 calc GR . . . .
H58C H 0.7736 0.2252 0.4107 0.088 Uiso 1 1 calc GR . . . .
C59 C 0.5645(4) 0.1606(3) 0.38580(14) 0.0497(9) Uani 1 1 d . . . . .
H59A H 0.5665 0.1987 0.4151 0.075 Uiso 1 1 calc GR . . . .
H59B H 0.5718 0.0884 0.3926 0.075 Uiso 1 1 calc GR . . . .
H59C H 0.4936 0.1731 0.3691 0.075 Uiso 1 1 calc GR . . . .
C47A C 0.164(2) 1.0345(16) 0.4372(8) 0.055(3) Uani 0.185 1 d . U P A 2
H47D H 0.1275 1.0562 0.4078 0.083 Uiso 0.185 1 calc GR . P A 2
H47E H 0.2324 1.0729 0.4425 0.083 Uiso 0.185 1 calc GR . P A 2
H47F H 0.1134 1.0466 0.4630 0.083 Uiso 0.185 1 calc GR . P A 2
C48A C 0.241(2) 0.8912(18) 0.4893(8) 0.062(3) Uani 0.185 1 d . U P A 2
H48D H 0.3149 0.9201 0.4949 0.092 Uiso 0.185 1 calc GR . P A 2
H48E H 0.2455 0.8174 0.4901 0.092 Uiso 0.185 1 calc GR . P A 2
H48F H 0.1910 0.9145 0.5136 0.092 Uiso 0.185 1 calc GR . P A 2
C49A C 0.079(2) 0.8580(18) 0.4381(9) 0.056(3) Uani 0.185 1 d . U P A 2
H49D H 0.0319 0.8829 0.4629 0.085 Uiso 0.185 1 calc GR . P A 2
H49E H 0.1027 0.7888 0.4452 0.085 Uiso 0.185 1 calc GR . P A 2
H49F H 0.0377 0.8592 0.4083 0.085 Uiso 0.185 1 calc GR . P A 2


_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 N1 2.163(2) . ?
Ir1 N31 2.083(2) . ?
Ir1 C1 1.821(3) . ?
Ir1 C22 2.028(3) . ?
Ir1 C42 2.101(3) . ?
Ir1 C52 2.113(3) . ?
O1 C1 1.153(3) . ?
N1 C2 1.357(4) . ?
N1 C6 1.372(3) . ?
N31 C32 1.351(4) . ?
N31 C36 1.351(3) . ?
C2 C3 1.380(4) . ?
C2 C11 1.487(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(4) . ?
C6 C21 1.451(4) . ?
C10 C14 1.544(4) . ?
C10 C17 1.511(6) . ?
C10 C18 1.515(5) . ?
C10 C19 1.527(6) . ?
C11 C12 1.387(4) . ?
C11 C16 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C14 C15 1.387(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C24 1.528(4) . ?
C20 C27 1.531(5) . ?
C20 C28 1.526(5) . ?
C20 C29 1.523(6) . ?
C21 C22 1.412(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.396(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(4) . ?
C24 C25 1.401(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C32 C33 1.392(4) . ?
C32 C41 1.475(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(4) . ?
C36 C51 1.473(4) . ?
C40 C44 1.542(4) . ?
C40 C47 1.571(7) . ?
C40 C48 1.509(7) . ?
C40 C49 1.483(6) . ?
C40 C47A 1.39(2) . ?
C40 C48A 1.71(3) . ?
C40 C49A 1.60(2) . ?
C41 C42 1.414(4) . ?
C41 C46 1.402(4) . ?
C42 C43 1.388(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.393(4) . ?
C44 C45 1.400(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(4) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C54 1.540(4) . ?
C50 C57 1.542(4) . ?
C50 C58 1.521(5) . ?
C50 C59 1.520(4) . ?
C51 C52 1.422(3) . ?
C51 C56 1.395(4) . ?
C52 C53 1.398(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.397(4) . ?
C54 C55 1.396(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(4) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N31 Ir1 N1 99.57(8) . . ?
N31 Ir1 C42 78.94(10) . . ?
N31 Ir1 C52 79.14(9) . . ?
C1 Ir1 N1 168.35(10) . . ?
C1 Ir1 N31 91.02(10) . . ?
C1 Ir1 C22 89.56(11) . . ?
C1 Ir1 C42 95.41(11) . . ?
C1 Ir1 C52 89.57(11) . . ?
C22 Ir1 N1 79.57(10) . . ?
C22 Ir1 N31 176.42(10) . . ?
C22 Ir1 C42 97.49(10) . . ?
C22 Ir1 C52 104.40(10) . . ?
C42 Ir1 N1 81.98(9) . . ?
C42 Ir1 C52 157.59(10) . . ?
C52 Ir1 N1 97.15(9) . . ?
C2 N1 Ir1 128.75(17) . . ?
C2 N1 C6 118.4(2) . . ?
C6 N1 Ir1 111.31(17) . . ?
C32 N31 Ir1 117.47(17) . . ?
C36 N31 Ir1 117.43(18) . . ?
C36 N31 C32 124.3(2) . . ?
O1 C1 Ir1 176.8(2) . . ?
N1 C2 C3 121.2(2) . . ?
N1 C2 C11 122.1(2) . . ?
C3 C2 C11 116.6(2) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C5 120.7(3) . . ?
N1 C6 C21 116.3(2) . . ?
C5 C6 C21 122.9(2) . . ?
C17 C10 C14 112.1(3) . . ?
C17 C10 C18 108.9(4) . . ?
C17 C10 C19 108.0(4) . . ?
C18 C10 C14 108.5(3) . . ?
C18 C10 C19 109.0(4) . . ?
C19 C10 C14 110.3(3) . . ?
C12 C11 C2 120.2(3) . . ?
C12 C11 C16 118.6(2) . . ?
C16 C11 C2 120.7(3) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C10 120.0(3) . . ?
C15 C14 C10 122.5(3) . . ?
C15 C14 C13 117.5(3) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 120.6(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C20 C27 112.2(3) . . ?
C28 C20 C24 108.7(3) . . ?
C28 C20 C27 108.4(3) . . ?
C29 C20 C24 109.6(3) . . ?
C29 C20 C27 108.6(4) . . ?
C29 C20 C28 109.2(3) . . ?
C22 C21 C6 116.1(2) . . ?
C26 C21 C6 123.6(2) . . ?
C26 C21 C22 120.3(3) . . ?
C21 C22 Ir1 114.8(2) . . ?
C23 C22 Ir1 127.85(19) . . ?
C23 C22 C21 117.1(2) . . ?
C22 C23 H23 118.2 . . ?
C22 C23 C24 123.5(3) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 C20 119.1(3) . . ?
C23 C24 C25 117.5(3) . . ?
C25 C24 C20 123.3(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N31 C32 C33 118.5(3) . . ?
N31 C32 C41 113.1(2) . . ?
C33 C32 C41 128.4(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.1(3) . . ?
C36 C35 H35 120.5 . . ?
N31 C36 C35 118.2(3) . . ?
N31 C36 C51 113.3(2) . . ?
C35 C36 C51 128.5(3) . . ?
C44 C40 C47 108.2(3) . . ?
C44 C40 C48A 106.0(8) . . ?
C44 C40 C49A 110.7(8) . . ?
C48 C40 C44 109.0(4) . . ?
C48 C40 C47 107.7(4) . . ?
C49 C40 C44 113.2(3) . . ?
C49 C40 C47 108.5(4) . . ?
C49 C40 C48 110.1(4) . . ?
C47A C40 C44 121.6(9) . . ?
C47A C40 C48A 108.3(13) . . ?
C47A C40 C49A 113.3(14) . . ?
C49A C40 C48A 92.6(13) . . ?
C42 C41 C32 117.2(2) . . ?
C46 C41 C32 122.8(2) . . ?
C46 C41 C42 119.9(3) . . ?
C41 C42 Ir1 112.43(19) . . ?
C43 C42 Ir1 129.3(2) . . ?
C43 C42 C41 118.1(2) . . ?
C42 C43 H43 118.6 . . ?
C42 C43 C44 122.7(3) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C40 121.8(3) . . ?
C43 C44 C45 117.7(3) . . ?
C45 C44 C40 120.4(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.1(3) . . ?
C45 C46 H46 119.9 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C49 H49A 109.5 . . ?
C40 C49 H49B 109.5 . . ?
C40 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C54 C50 C57 109.1(2) . . ?
C58 C50 C54 109.2(3) . . ?
C58 C50 C57 108.9(3) . . ?
C59 C50 C54 112.9(2) . . ?
C59 C50 C57 106.8(3) . . ?
C59 C50 C58 109.9(3) . . ?
C52 C51 C36 117.7(2) . . ?
C56 C51 C36 122.2(2) . . ?
C56 C51 C52 120.1(3) . . ?
C51 C52 Ir1 111.59(19) . . ?
C53 C52 Ir1 130.93(19) . . ?
C53 C52 C51 117.4(2) . . ?
C52 C53 H53 118.4 . . ?
C54 C53 C52 123.1(2) . . ?
C54 C53 H53 118.4 . . ?
C53 C54 C50 123.0(2) . . ?
C55 C54 C50 119.4(2) . . ?
C55 C54 C53 117.6(3) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.4(3) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.3(2) . . ?
C55 C56 H56 119.8 . . ?
C50 C57 H57A 109.5 . . ?
C50 C57 H57B 109.5 . . ?
C50 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 H58A 109.5 . . ?
C50 C58 H58B 109.5 . . ?
C50 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C50 C59 H59A 109.5 . . ?
C50 C59 H59B 109.5 . . ?
C50 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C40 C47A H47D 109.5 . . ?
C40 C47A H47E 109.5 . . ?
C40 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C40 C48A H48D 109.5 . . ?
C40 C48A H48E 109.5 . . ?
C40 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C40 C49A H49D 109.5 . . ?
C40 C49A H49E 109.5 . . ?
C40 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?

_olex2_date_sample_data_collection 2020-11-23
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.858
