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

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

data_wai150cult
_database_code_depnum_ccdc_archive 'CCDC 1856292'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-04-26
_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         'C69 H76 Cl2 Co Ir N5 O9 P3 Ru'
_chemical_formula_sum            'C75 H90 Cl2 Co Ir N5 O9 P3 Ru'
_chemical_formula_weight         1721.52
_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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   13.0825(3)
_cell_length_b                   13.8500(5)
_cell_length_c                   20.4656(5)
_cell_angle_alpha                85.316(2)
_cell_angle_beta                 80.0763(19)
_cell_angle_gamma                78.870(2)
_cell_volume                     3579.55(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13938
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.4840
_cell_measurement_theta_min      4.5200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20356
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         4.318
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   86.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -68.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   57.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -69.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   77.0000   60.0000 106

#__ type_ start__ end____ width___ exp.time_
  4 omega  -69.00   31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   57.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega  102.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  9 omega   97.00  172.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 10 omega   84.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 11 omega   64.00  141.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -150.0000 37
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0729772000
_diffrn_orient_matrix_UB_12      0.0616251000
_diffrn_orient_matrix_UB_13      -0.0450722000
_diffrn_orient_matrix_UB_21      0.0129334000
_diffrn_orient_matrix_UB_22      -0.0713709000
_diffrn_orient_matrix_UB_23      -0.0560102000
_diffrn_orient_matrix_UB_31      -0.0963823000
_diffrn_orient_matrix_UB_32      0.0631834000
_diffrn_orient_matrix_UB_33      -0.0261896000
_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_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11814
_reflns_number_total             12629
_reflns_odcompleteness_completeness 98.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         12629
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.050
_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)+(0.0500P)²+1.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?

# start Validation Reply Form

_vrf_PLAT977_wai150cult          
;
PROBLEM: Check Negative Difference Density on H94A             -0.57 eA-3  
RESPONSE: The cause of the negative difference density of the riding 
hydrogen atom H94(A) was probably due to the coincidently overlapping 
with the disordered carbon atom C94(A) of the another PART.
;

# end Validation Reply Form


_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
 C98-C97
 1.52 with sigma of 0.02
 C97-C96
 1.52 with sigma of 0.02
 C94-C93 = C95-C94
 1.52 with sigma of 0.02
 C96A-C94A
 2.3 with sigma of 0.02
 C94-C96
 2.3 with sigma of 0.02
 C98A-C91 \\sim C92A-C91 \\sim C96A-C92A \\sim C97A-C96A \\sim C98A-C97A \\sim
C93A-C92A \\sim C94A-
 C93A \\sim C95A-C94A \\sim C96A-C95A
 with sigma of 0.02
 C98-C97 \\sim C97-C96 \\sim C98-C91 \\sim C92-C91 \\sim C96-C92 \\sim C96-C95
\\sim C95-C94 \\sim C94-C93
 \\sim C93-C92
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C91) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C93A) \\sim Ueq, Uanis(C94A) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C95A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C91, C92A, C93A, C94A, C95A, C96A, C97A, C98A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.002
 C91, C92, C93, C94, C95, C96, C97, C98
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: H91(0.5) H91A(0.5) C92(0.5) H92(0.5) C92A(0.5) H92A(0.5) C93(0.5)
 H93A(0.5) H93B(0.5) C93A(0.5) H93C(0.5) H93D(0.5) C94(0.5) H94A(0.5) H94B(0.5)
 C94A(0.5) H94C(0.5) H94D(0.5) C95(0.5) H95A(0.5) H95B(0.5) C95A(0.5) H95C(0.5)
 H95D(0.5) C96(0.5) H96(0.5) C96A(0.5) H96A(0.5) C97(0.5) H97A(0.5) H97B(0.5)
 C97A(0.5) H97C(0.5) H97D(0.5) C98(0.5) H98A(0.5) H98B(0.5) C98A(0.5) H98C(0.5)
 H98D(0.5)
6.a Ternary CH refined with riding coordinates:
 C91(H91), C91(H91A), C92(H92), C92A(H92A), C96(H96), C96A(H96A)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,
 H19B), C21(H21A,H21B), C93(H93A,H93B), C93A(H93C,H93D), C94(H94A,H94B),
 C94A(H94C,H94D), C95(H95A,H95B), C95A(H95C,H95D), C97(H97A,H97B), C97A(H97C,
 H97D), C98(H98A,H98B), C98A(H98C,H98D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C32(H32), C33(H33), C37(H37),
 C38(H38), C42(H42), C43(H43), C47(H47), C48(H48), 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)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_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 0.25573(2) 0.17181(2) 0.23070(2) 0.02364(5) Uani 1 1 d . . . . .
Ru1 Ru 0.12985(2) 0.40620(2) 0.16910(2) 0.02048(6) Uani 1 1 d . . . . .
Co1 Co 0.01712(4) 0.66287(3) 0.25598(2) 0.02779(11) Uani 1 1 d . . . . .
Cl1 Cl 0.03201(5) 0.33581(5) 0.10681(3) 0.02745(14) Uani 1 1 d . . . . .
Cl2 Cl 0.26423(5) 0.40717(5) 0.07849(3) 0.02710(14) Uani 1 1 d . . . . .
P1 P -0.03737(6) 0.52513(5) 0.28527(4) 0.02594(15) Uani 1 1 d . . . . .
P2 P 0.00604(6) 0.64122(5) 0.15465(4) 0.02632(15) Uani 1 1 d . . . . .
P3 P 0.18053(6) 0.59144(5) 0.23813(4) 0.02650(15) Uani 1 1 d . . . . .
O1 O -0.01267(18) 0.49387(16) 0.35867(11) 0.0331(5) Uani 1 1 d . . . . .
O2 O -0.16360(17) 0.53766(17) 0.29774(11) 0.0345(5) Uani 1 1 d . . . . .
O3 O -0.11616(17) 0.65431(16) 0.15025(11) 0.0313(4) Uani 1 1 d . . . . .
O4 O 0.04242(17) 0.72903(15) 0.10679(11) 0.0324(5) Uani 1 1 d . . . . .
O5 O 0.24429(17) 0.65371(15) 0.18239(11) 0.0318(5) Uani 1 1 d . . . . .
O6 O 0.24219(19) 0.59765(17) 0.29870(11) 0.0354(5) Uani 1 1 d . . . . .
O7 O -0.00076(16) 0.43668(15) 0.24181(10) 0.0282(4) Uani 1 1 d . . . . .
O8 O 0.06562(17) 0.54512(15) 0.12601(10) 0.0282(4) Uani 1 1 d . . . . .
O9 O 0.20591(16) 0.48321(15) 0.22182(10) 0.0280(4) Uani 1 1 d . . . . .
N1 N 0.18162(17) 0.30118(16) 0.20489(11) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.1694(2) 0.16256(19) 0.32370(13) 0.0300(5) Uani 1 1 d . . . . .
N3 N 0.1491(2) 0.11272(18) 0.19222(13) 0.0303(5) Uani 1 1 d . . . . .
N4 N 0.34594(18) 0.17538(17) 0.13919(12) 0.0245(5) Uani 1 1 d . . . . .
N5 N 0.3622(2) 0.2301(2) 0.26960(13) 0.0310(5) Uani 1 1 d . . . . .
C1 C -0.1134(3) 0.7514(3) 0.3070(2) 0.0532(11) Uani 1 1 d . . . . .
H1 H -0.1814 0.7345 0.3187 0.064 Uiso 1 1 calc R . . . .
C2 C -0.0771(4) 0.8010(3) 0.2505(2) 0.0518(10) Uani 1 1 d . . . . .
H2 H -0.1171 0.8252 0.2161 0.062 Uiso 1 1 calc R . . . .
C3 C 0.0234(4) 0.8112(3) 0.2500(3) 0.0660(15) Uani 1 1 d . . . . .
H3 H 0.0655 0.8424 0.2152 0.079 Uiso 1 1 calc R . . . .
C4 C 0.0551(4) 0.7687(4) 0.3084(4) 0.084(2) Uani 1 1 d . . . . .
H4 H 0.1220 0.7664 0.3212 0.101 Uiso 1 1 calc R . . . .
C5 C -0.0301(6) 0.7294(3) 0.3457(2) 0.0782(19) Uani 1 1 d . . . . .
H5 H -0.0316 0.6952 0.3879 0.094 Uiso 1 1 calc R . . . .
C11 C -0.0307(3) 0.3974(3) 0.38706(17) 0.0410(8) Uani 1 1 d . . . . .
H11A H 0.0334 0.3471 0.3748 0.049 Uiso 1 1 calc R . . . .
H11B H -0.0897 0.3788 0.3694 0.049 Uiso 1 1 calc R . . . .
C12 C -0.0566(4) 0.4016(3) 0.46114(19) 0.0499(9) Uani 1 1 d . . . . .
H12A H -0.1196 0.4520 0.4729 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.0029 0.4182 0.4783 0.075 Uiso 1 1 calc GR . . . .
H12C H -0.0702 0.3373 0.4806 0.075 Uiso 1 1 calc GR . . . .
C13 C -0.2188(3) 0.4929(3) 0.25537(18) 0.0381(7) Uani 1 1 d . . . . .
H13A H -0.2140 0.4218 0.2678 0.046 Uiso 1 1 calc R . . . .
H13B H -0.1856 0.5000 0.2084 0.046 Uiso 1 1 calc R . . . .
C14 C -0.3310(3) 0.5424(3) 0.2636(2) 0.0542(10) Uani 1 1 d . . . . .
H14A H -0.3689 0.5113 0.2363 0.081 Uiso 1 1 calc GR . . . .
H14B H -0.3353 0.6122 0.2495 0.081 Uiso 1 1 calc GR . . . .
H14C H -0.3630 0.5364 0.3103 0.081 Uiso 1 1 calc GR . . . .
C15 C -0.1468(3) 0.6410(2) 0.08611(16) 0.0351(7) Uani 1 1 d . . . . .
H15A H -0.1294 0.5705 0.0758 0.042 Uiso 1 1 calc R . . . .
H15B H -0.1085 0.6789 0.0501 0.042 Uiso 1 1 calc R . . . .
C16 C -0.2640(3) 0.6775(3) 0.09174(19) 0.0405(7) Uani 1 1 d . . . . .
H16A H -0.2864 0.6724 0.0490 0.061 Uiso 1 1 calc GR . . . .
H16B H -0.2807 0.7464 0.1038 0.061 Uiso 1 1 calc GR . . . .
H16C H -0.3013 0.6374 0.1260 0.061 Uiso 1 1 calc GR . . . .
C17 C 0.1205(2) 0.7114(2) 0.04642(15) 0.0317(6) Uani 1 1 d . . . . .
H17A H 0.0871 0.6943 0.0101 0.038 Uiso 1 1 calc R . . . .
H17B H 0.1781 0.6563 0.0547 0.038 Uiso 1 1 calc R . . . .
C18 C 0.1632(3) 0.8046(2) 0.02781(17) 0.0392(7) Uani 1 1 d . . . . .
H18A H 0.2183 0.7946 -0.0113 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.1931 0.8223 0.0649 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.1061 0.8577 0.0176 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.3575(3) 0.6160(3) 0.16278(19) 0.0405(8) Uani 1 1 d . . . . .
H19A H 0.3694 0.5443 0.1565 0.049 Uiso 1 1 calc R . . . .
H19B H 0.3968 0.6269 0.1979 0.049 Uiso 1 1 calc R . . . .
C20 C 0.3957(3) 0.6692(4) 0.09915(19) 0.0510(9) Uani 1 1 d . . . . .
H20A H 0.3606 0.6537 0.0637 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.4722 0.6484 0.0872 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.3791 0.7404 0.1049 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.2434(3) 0.5264(3) 0.35366(18) 0.0439(8) Uani 1 1 d . . . . .
H21A H 0.2631 0.4588 0.3374 0.053 Uiso 1 1 calc R . . . .
H21B H 0.1727 0.5332 0.3813 0.053 Uiso 1 1 calc R . . . .
C22 C 0.3223(4) 0.5450(4) 0.3933(3) 0.0691(13) Uani 1 1 d . . . . .
H22A H 0.3921 0.5371 0.3656 0.104 Uiso 1 1 calc GR . . . .
H22B H 0.3245 0.4978 0.4317 0.104 Uiso 1 1 calc GR . . . .
H22C H 0.3024 0.6122 0.4087 0.104 Uiso 1 1 calc GR . . . .
C31 C 0.1974(3) 0.1818(3) 0.38249(16) 0.0345(7) Uani 1 1 d . . . . .
C32 C 0.1156(3) 0.1633(3) 0.43624(17) 0.0394(8) Uani 1 1 d . . . . .
H32 H 0.1156 0.1696 0.4821 0.047 Uiso 1 1 calc R . . . .
C33 C 0.0394(3) 0.1357(3) 0.40976(17) 0.0372(7) Uani 1 1 d . . . . .
H33 H -0.0250 0.1202 0.4335 0.045 Uiso 1 1 calc R . . . .
C34 C 0.0723(2) 0.1337(2) 0.33926(17) 0.0328(7) Uani 1 1 d . . . . .
C35 C 0.0172(2) 0.1046(2) 0.29352(17) 0.0322(7) Uani 1 1 d . . . . .
C36 C 0.0543(2) 0.0931(2) 0.22597(17) 0.0332(7) Uani 1 1 d . . . . .
C37 C 0.0025(3) 0.0533(2) 0.18145(18) 0.0385(8) Uani 1 1 d . . . . .
H37 H -0.0645 0.0338 0.1920 0.046 Uiso 1 1 calc R . . . .
C38 C 0.0654(3) 0.0482(2) 0.12169(18) 0.0369(7) Uani 1 1 d . . . . .
H38 H 0.0516 0.0234 0.0828 0.044 Uiso 1 1 calc R . . . .
C39 C 0.1574(2) 0.0875(2) 0.12796(16) 0.0295(6) Uani 1 1 d . . . . .
C40 C 0.2396(2) 0.0996(2) 0.07639(15) 0.0267(6) Uani 1 1 d . . . . .
C41 C 0.3266(2) 0.1419(2) 0.08198(15) 0.0254(6) Uani 1 1 d . . . . .
C42 C 0.4070(2) 0.1627(2) 0.02790(15) 0.0257(6) Uani 1 1 d . . . . .
H42 H 0.4127 0.1469 -0.0170 0.031 Uiso 1 1 calc R . . . .
C43 C 0.4727(2) 0.2088(2) 0.05261(14) 0.0249(6) Uani 1 1 d . . . . .
H43 H 0.5332 0.2309 0.0283 0.030 Uiso 1 1 calc R . . . .
C44 C 0.4344(2) 0.2183(2) 0.12289(14) 0.0249(6) Uani 1 1 d . . . . .
C45 C 0.4794(2) 0.2641(2) 0.16566(15) 0.0267(6) Uani 1 1 d . . . . .
C46 C 0.4455(2) 0.2689(2) 0.23402(15) 0.0292(6) Uani 1 1 d . . . . .
C47 C 0.4942(2) 0.3121(3) 0.27917(16) 0.0352(7) Uani 1 1 d . . . . .
H47 H 0.5515 0.3465 0.2677 0.042 Uiso 1 1 calc R . . . .
C48 C 0.4433(3) 0.2948(3) 0.34131(16) 0.0376(7) Uani 1 1 d . . . . .
H48 H 0.4597 0.3131 0.3815 0.045 Uiso 1 1 calc R . . . .
C49 C 0.3607(2) 0.2441(3) 0.33527(16) 0.0344(7) Uani 1 1 d . . . . .
C50 C 0.2864(3) 0.2179(3) 0.38847(16) 0.0368(7) Uani 1 1 d . . . . .
C51 C 0.3076(3) 0.2331(3) 0.45642(16) 0.0414(8) Uani 1 1 d . . . . .
C52 C 0.3835(3) 0.1655(4) 0.48439(18) 0.0523(10) Uani 1 1 d . . . . .
H52 H 0.4186 0.1082 0.4617 0.063 Uiso 1 1 calc R . . . .
C53 C 0.4079(3) 0.1820(4) 0.5459(2) 0.0610(12) Uani 1 1 d . . . . .
H53 H 0.4597 0.1359 0.5650 0.073 Uiso 1 1 calc R . . . .
C54 C 0.3569(3) 0.2654(4) 0.57910(18) 0.0603(12) Uani 1 1 d . . . . .
H54 H 0.3744 0.2768 0.6206 0.072 Uiso 1 1 calc R . . . .
C55 C 0.2807(4) 0.3319(4) 0.5521(2) 0.0607(11) Uani 1 1 d . . . . .
H55 H 0.2459 0.3892 0.5748 0.073 Uiso 1 1 calc R . . . .
C56 C 0.2549(3) 0.3147(4) 0.49135(19) 0.0521(10) Uani 1 1 d . . . . .
H56 H 0.2007 0.3595 0.4736 0.063 Uiso 1 1 calc R . . . .
C61 C -0.0903(3) 0.0815(2) 0.31979(17) 0.0359(7) Uani 1 1 d . . . . .
C62 C -0.1036(3) -0.0006(3) 0.36193(18) 0.0389(7) Uani 1 1 d . . . . .
H62 H -0.0435 -0.0431 0.3749 0.047 Uiso 1 1 calc R . . . .
C63 C -0.2037(3) -0.0213(3) 0.3853(2) 0.0502(9) Uani 1 1 d . . . . .
H63 H -0.2118 -0.0778 0.4139 0.060 Uiso 1 1 calc R . . . .
C64 C -0.2908(3) 0.0404(4) 0.3670(3) 0.0657(13) Uani 1 1 d . . . . .
H64 H -0.3593 0.0272 0.3839 0.079 Uiso 1 1 calc R . . . .
C65 C -0.2795(3) 0.1206(4) 0.3246(3) 0.0673(13) Uani 1 1 d . . . . .
H65 H -0.3400 0.1617 0.3112 0.081 Uiso 1 1 calc R . . . .
C66 C -0.1792(3) 0.1423(3) 0.3010(2) 0.0505(9) Uani 1 1 d . . . . .
H66 H -0.1718 0.1986 0.2721 0.061 Uiso 1 1 calc R . . . .
C71 C 0.2340(2) 0.0667(2) 0.00946(15) 0.0267(6) Uani 1 1 d . . . . .
C72 C 0.3149(2) -0.0031(2) -0.02246(16) 0.0291(6) Uani 1 1 d . . . . .
H72 H 0.3733 -0.0313 -0.0010 0.035 Uiso 1 1 calc R . . . .
C73 C 0.3107(3) -0.0316(2) -0.08511(17) 0.0335(7) Uani 1 1 d . . . . .
H73 H 0.3666 -0.0783 -0.1067 0.040 Uiso 1 1 calc R . . . .
C74 C 0.2251(3) 0.0079(2) -0.11642(18) 0.0368(7) Uani 1 1 d . . . . .
H74 H 0.2219 -0.0122 -0.1592 0.044 Uiso 1 1 calc R . . . .
C75 C 0.1443(3) 0.0767(2) -0.08512(18) 0.0349(7) Uani 1 1 d . . . . .
H75 H 0.0852 0.1033 -0.1064 0.042 Uiso 1 1 calc R . . . .
C76 C 0.1490(2) 0.1070(2) -0.02312(16) 0.0302(6) Uani 1 1 d . . . . .
H76 H 0.0939 0.1556 -0.0026 0.036 Uiso 1 1 calc R . . . .
C81 C 0.5721(2) 0.3115(2) 0.13709(15) 0.0301(6) Uani 1 1 d . . . . .
C82 C 0.6715(2) 0.2743(3) 0.15544(16) 0.0348(7) Uani 1 1 d . . . . .
H82 H 0.6807 0.2178 0.1849 0.042 Uiso 1 1 calc R . . . .
C83 C 0.7561(3) 0.3206(3) 0.1304(2) 0.0459(9) Uani 1 1 d . . . . .
H83 H 0.8233 0.2959 0.1429 0.055 Uiso 1 1 calc R . . . .
C84 C 0.7427(3) 0.4028(3) 0.0871(2) 0.0495(10) Uani 1 1 d . . . . .
H84 H 0.8009 0.4343 0.0702 0.059 Uiso 1 1 calc R . . . .
C85 C 0.6458(3) 0.4391(3) 0.06834(18) 0.0462(9) Uani 1 1 d . . . . .
H85 H 0.6375 0.4953 0.0385 0.055 Uiso 1 1 calc R . . . .
C86 C 0.5595(3) 0.3931(3) 0.09322(16) 0.0359(7) Uani 1 1 d . . . . .
H86 H 0.4927 0.4178 0.0801 0.043 Uiso 1 1 calc R . . . .
C91 C 0.3349(4) 0.0276(4) 0.2510(3) 0.0719(12) Uani 1 1 d D U . . .
H91 H 0.3507 0.0375 0.2958 0.086 Uiso 0.5 1 calc R . P A 1
H91A H 0.2739 0.0012 0.2777 0.086 Uiso 0.5 1 calc R . P B 2
C92 C 0.4450(6) -0.0117(6) 0.2184(4) 0.0526(17) Uani 0.5 1 d D U P C 1
H92 H 0.4590 0.0173 0.1721 0.063 Uiso 0.5 1 calc R . P C 1
C92A C 0.4145(8) -0.0143(7) 0.2921(6) 0.086(3) Uani 0.5 1 d D U P C 2
H92A H 0.3951 0.0028 0.3398 0.103 Uiso 0.5 1 calc R . P C 2
C93 C 0.4975(12) 0.0347(9) 0.2646(7) 0.080(3) Uani 0.5 1 d D U P C 1
H93A H 0.4480 0.0686 0.3014 0.097 Uiso 0.5 1 calc R . P C 1
H93B H 0.5469 0.0772 0.2417 0.097 Uiso 0.5 1 calc R . P C 1
C93A C 0.5230(8) 0.0068(9) 0.2583(7) 0.067(3) Uani 0.5 1 d D U P C 2
H93C H 0.5235 0.0164 0.2097 0.080 Uiso 0.5 1 calc R . P C 2
H93D H 0.5345 0.0687 0.2745 0.080 Uiso 0.5 1 calc R . P C 2
C94 C 0.5521(17) -0.0722(9) 0.2840(11) 0.131(8) Uani 0.5 1 d D U P C 1
H94A H 0.6282 -0.0724 0.2686 0.157 Uiso 0.5 1 calc R . P C 1
H94B H 0.5430 -0.0739 0.3331 0.157 Uiso 0.5 1 calc R . P C 1
C94A C 0.6119(9) -0.0752(9) 0.2715(9) 0.097(3) Uani 0.5 1 d D U P C 2
H94C H 0.6816 -0.0645 0.2475 0.116 Uiso 0.5 1 calc R . P C 2
H94D H 0.6145 -0.0898 0.3194 0.116 Uiso 0.5 1 calc R . P C 2
C95 C 0.5380(11) -0.1724(9) 0.2692(7) 0.089(3) Uani 0.5 1 d D U P C 1
H95A H 0.5024 -0.2080 0.3077 0.107 Uiso 0.5 1 calc R . P C 1
H95B H 0.6039 -0.2142 0.2484 0.107 Uiso 0.5 1 calc R . P C 1
C95A C 0.5682(9) -0.1492(9) 0.2411(6) 0.081(3) Uani 0.5 1 d D U P C 2
H95C H 0.6030 -0.2178 0.2505 0.097 Uiso 0.5 1 calc R . P C 2
H95D H 0.5691 -0.1362 0.1927 0.097 Uiso 0.5 1 calc R . P C 2
C96 C 0.4638(6) -0.1243(5) 0.2188(4) 0.0480(16) Uani 0.5 1 d D U P C 1
H96 H 0.4875 -0.1500 0.1734 0.058 Uiso 0.5 1 calc R . P C 1
C96A C 0.4571(7) -0.1229(7) 0.2817(6) 0.077(2) Uani 0.5 1 d D U P C 2
H96A H 0.4489 -0.1640 0.3241 0.092 Uiso 0.5 1 calc R . P C 2
C97 C 0.3506(7) -0.1552(8) 0.2556(6) 0.068(3) Uani 0.5 1 d D U P C 1
H97A H 0.3226 -0.1931 0.2260 0.082 Uiso 0.5 1 calc R . P C 1
H97B H 0.3596 -0.1951 0.2973 0.082 Uiso 0.5 1 calc R . P C 1
C97A C 0.3946(14) -0.1500(9) 0.2318(7) 0.092(3) Uani 0.5 1 d D U P C 2
H97C H 0.4385 -0.1979 0.2003 0.111 Uiso 0.5 1 calc R . P C 2
H97D H 0.3314 -0.1761 0.2539 0.111 Uiso 0.5 1 calc R . P C 2
C98 C 0.2770(8) -0.0562(6) 0.2699(10) 0.127(7) Uani 0.5 1 d D U P C 1
H98A H 0.2177 -0.0487 0.2445 0.153 Uiso 0.5 1 calc R . P C 1
H98B H 0.2472 -0.0550 0.3177 0.153 Uiso 0.5 1 calc R . P C 1
C98A C 0.3657(8) -0.0488(6) 0.1982(5) 0.067(2) Uani 0.5 1 d D U P C 2
H98C H 0.3060 -0.0476 0.1741 0.080 Uiso 0.5 1 calc R . P C 2
H98D H 0.4266 -0.0336 0.1657 0.080 Uiso 0.5 1 calc R . P C 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 1.944(2) . ?
Ir1 N2 2.047(3) . ?
Ir1 N3 2.040(3) . ?
Ir1 N4 2.037(2) . ?
Ir1 N5 2.036(3) . ?
Ir1 C91 2.108(4) . ?
Ru1 Cl1 2.3370(7) . ?
Ru1 Cl2 2.3262(6) . ?
Ru1 O7 2.0640(19) . ?
Ru1 O8 2.131(2) . ?
Ru1 O9 2.064(2) . ?
Ru1 N1 1.652(2) . ?
Co1 P1 2.1674(9) . ?
Co1 P2 2.1525(9) . ?
Co1 P3 2.1577(9) . ?
Co1 C1 2.073(3) . ?
Co1 C2 2.072(4) . ?
Co1 C3 2.065(4) . ?
Co1 C4 2.066(4) . ?
Co1 C5 2.065(4) . ?
P1 O1 1.599(2) . ?
P1 O2 1.604(2) . ?
P1 O7 1.525(2) . ?
P2 O3 1.591(2) . ?
P2 O4 1.592(2) . ?
P2 O8 1.514(2) . ?
P3 O5 1.591(2) . ?
P3 O6 1.607(2) . ?
P3 O9 1.523(2) . ?
O1 C11 1.459(4) . ?
O2 C13 1.461(4) . ?
O3 C15 1.472(4) . ?
O4 C17 1.466(3) . ?
O5 C19 1.469(4) . ?
O6 C21 1.435(4) . ?
N2 C31 1.376(4) . ?
N2 C34 1.381(4) . ?
N3 C36 1.376(4) . ?
N3 C39 1.369(4) . ?
N4 C41 1.373(4) . ?
N4 C44 1.381(4) . ?
N5 C46 1.377(4) . ?
N5 C49 1.370(4) . ?
C1 C2 1.357(6) . ?
C1 C5 1.427(7) . ?
C2 C3 1.348(7) . ?
C3 C4 1.382(9) . ?
C4 C5 1.412(9) . ?
C11 C12 1.499(5) . ?
C13 C14 1.483(5) . ?
C15 C16 1.506(5) . ?
C17 C18 1.499(4) . ?
C19 C20 1.500(5) . ?
C21 C22 1.489(6) . ?
C31 C32 1.440(4) . ?
C31 C50 1.381(5) . ?
C32 C33 1.342(5) . ?
C33 C34 1.434(5) . ?
C34 C35 1.402(5) . ?
C35 C36 1.395(5) . ?
C35 C61 1.502(4) . ?
C36 C37 1.426(5) . ?
C37 C38 1.350(5) . ?
C38 C39 1.442(4) . ?
C39 C40 1.395(4) . ?
C40 C41 1.403(4) . ?
C40 C71 1.495(4) . ?
C41 C42 1.442(4) . ?
C42 C43 1.347(4) . ?
C43 C44 1.447(4) . ?
C44 C45 1.388(4) . ?
C45 C46 1.396(4) . ?
C45 C81 1.497(4) . ?
C46 C47 1.435(5) . ?
C47 C48 1.356(5) . ?
C48 C49 1.425(5) . ?
C49 C50 1.402(4) . ?
C50 C51 1.502(5) . ?
C51 C52 1.393(6) . ?
C51 C56 1.388(6) . ?
C52 C53 1.398(6) . ?
C53 C54 1.384(7) . ?
C54 C55 1.378(7) . ?
C55 C56 1.392(6) . ?
C61 C62 1.390(5) . ?
C61 C66 1.389(5) . ?
C62 C63 1.389(5) . ?
C63 C64 1.374(6) . ?
C64 C65 1.368(7) . ?
C65 C66 1.399(6) . ?
C71 C72 1.397(4) . ?
C71 C76 1.396(4) . ?
C72 C73 1.385(4) . ?
C73 C74 1.384(5) . ?
C74 C75 1.383(5) . ?
C75 C76 1.383(5) . ?
C81 C82 1.406(5) . ?
C81 C86 1.387(5) . ?
C82 C83 1.386(5) . ?
C83 C84 1.388(6) . ?
C84 C85 1.377(6) . ?
C85 C86 1.403(5) . ?
C91 C92 1.497(8) . ?
C91 C92A 1.457(10) . ?
C91 C98 1.496(9) . ?
C91 C98A 1.524(9) . ?
C92 C93 1.506(12) . ?
C92 C96 1.530(9) . ?
C92A C93A 1.539(12) . ?
C92A C96A 1.518(11) . ?
C93 C94 1.567(11) . ?
C93A C94A 1.504(12) . ?
C94 C95 1.497(10) . ?
C94A C95A 1.489(12) . ?
C95 C96 1.560(11) . ?
C95A C96A 1.537(11) . ?
C96 C97 1.658(9) . ?
C96A C97A 1.523(12) . ?
C97 C98 1.533(9) . ?
C97A C98A 1.519(11) . ?

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 96.31(10) . . ?
N1 Ir1 N3 87.81(10) . . ?
N1 Ir1 N4 86.21(9) . . ?
N1 Ir1 N5 92.50(10) . . ?
N1 Ir1 C91 175.23(17) . . ?
N2 Ir1 C91 86.96(16) . . ?
N3 Ir1 N2 90.38(11) . . ?
N3 Ir1 C91 88.70(18) . . ?
N4 Ir1 N2 177.47(9) . . ?
N4 Ir1 N3 89.99(10) . . ?
N4 Ir1 C91 90.54(16) . . ?
N5 Ir1 N2 89.36(10) . . ?
N5 Ir1 N3 179.62(10) . . ?
N5 Ir1 N4 90.25(10) . . ?
N5 Ir1 C91 91.01(18) . . ?
Cl2 Ru1 Cl1 90.68(3) . . ?
O7 Ru1 Cl1 90.23(6) . . ?
O7 Ru1 Cl2 167.34(6) . . ?
O7 Ru1 O8 83.73(8) . . ?
O8 Ru1 Cl1 87.05(6) . . ?
O8 Ru1 Cl2 83.70(6) . . ?
O9 Ru1 Cl1 173.63(6) . . ?
O9 Ru1 Cl2 90.29(6) . . ?
O9 Ru1 O7 87.46(8) . . ?
O9 Ru1 O8 86.79(8) . . ?
N1 Ru1 Cl1 95.47(8) . . ?
N1 Ru1 Cl2 96.76(8) . . ?
N1 Ru1 O7 95.72(10) . . ?
N1 Ru1 O8 177.43(10) . . ?
N1 Ru1 O9 90.67(9) . . ?
P2 Co1 P1 89.08(3) . . ?
P2 Co1 P3 89.14(3) . . ?
P3 Co1 P1 92.85(3) . . ?
C1 Co1 P1 95.65(11) . . ?
C1 Co1 P2 114.79(14) . . ?
C1 Co1 P3 154.64(14) . . ?
C2 Co1 P1 126.15(14) . . ?
C2 Co1 P2 90.28(11) . . ?
C2 Co1 P3 140.98(14) . . ?
C2 Co1 C1 38.23(17) . . ?
C3 Co1 P1 160.62(12) . . ?
C3 Co1 P2 100.45(17) . . ?
C3 Co1 P3 104.04(15) . . ?
C3 Co1 C1 65.05(17) . . ?
C3 Co1 C2 38.0(2) . . ?
C3 Co1 C4 39.1(2) . . ?
C3 Co1 C5 66.16(19) . . ?
C4 Co1 P1 133.2(2) . . ?
C4 Co1 P2 137.6(2) . . ?
C4 Co1 P3 90.47(14) . . ?
C4 Co1 C1 66.46(19) . . ?
C4 Co1 C2 64.8(2) . . ?
C5 Co1 P1 98.31(16) . . ?
C5 Co1 P2 154.41(16) . . ?
C5 Co1 P3 114.74(19) . . ?
C5 Co1 C1 40.3(2) . . ?
C5 Co1 C2 65.56(16) . . ?
C5 Co1 C4 40.0(2) . . ?
O1 P1 Co1 107.30(9) . . ?
O1 P1 O2 100.73(12) . . ?
O2 P1 Co1 112.85(9) . . ?
O7 P1 Co1 120.79(9) . . ?
O7 P1 O1 109.45(12) . . ?
O7 P1 O2 103.90(12) . . ?
O3 P2 Co1 106.92(9) . . ?
O3 P2 O4 103.05(12) . . ?
O4 P2 Co1 110.65(9) . . ?
O8 P2 Co1 116.81(9) . . ?
O8 P2 O3 110.56(12) . . ?
O8 P2 O4 107.99(12) . . ?
O5 P3 Co1 109.35(9) . . ?
O5 P3 O6 99.46(12) . . ?
O6 P3 Co1 113.29(9) . . ?
O9 P3 Co1 118.35(9) . . ?
O9 P3 O5 109.74(12) . . ?
O9 P3 O6 104.96(12) . . ?
C11 O1 P1 118.1(2) . . ?
C13 O2 P1 121.6(2) . . ?
C15 O3 P2 118.5(2) . . ?
C17 O4 P2 122.10(18) . . ?
C19 O5 P3 117.4(2) . . ?
C21 O6 P3 122.4(2) . . ?
P1 O7 Ru1 129.70(12) . . ?
P2 O8 Ru1 133.57(12) . . ?
P3 O9 Ru1 129.62(12) . . ?
Ru1 N1 Ir1 169.49(14) . . ?
C31 N2 Ir1 126.8(2) . . ?
C31 N2 C34 107.0(3) . . ?
C34 N2 Ir1 126.1(2) . . ?
C36 N3 Ir1 126.1(2) . . ?
C39 N3 Ir1 126.5(2) . . ?
C39 N3 C36 107.5(3) . . ?
C41 N4 Ir1 126.74(19) . . ?
C41 N4 C44 107.6(2) . . ?
C44 N4 Ir1 125.5(2) . . ?
C46 N5 Ir1 126.0(2) . . ?
C49 N5 Ir1 126.7(2) . . ?
C49 N5 C46 107.1(3) . . ?
C2 C1 Co1 70.9(2) . . ?
C2 C1 C5 107.1(4) . . ?
C5 C1 Co1 69.6(2) . . ?
C1 C2 Co1 70.9(2) . . ?
C3 C2 Co1 70.7(2) . . ?
C3 C2 C1 110.6(4) . . ?
C2 C3 Co1 71.3(2) . . ?
C2 C3 C4 108.6(4) . . ?
C4 C3 Co1 70.5(3) . . ?
C3 C4 Co1 70.4(3) . . ?
C3 C4 C5 107.6(4) . . ?
C5 C4 Co1 70.0(2) . . ?
C1 C5 Co1 70.1(2) . . ?
C4 C5 Co1 70.0(3) . . ?
C4 C5 C1 106.1(4) . . ?
O1 C11 C12 108.9(3) . . ?
O2 C13 C14 109.2(3) . . ?
O3 C15 C16 107.6(3) . . ?
O4 C17 C18 107.1(2) . . ?
O5 C19 C20 108.6(3) . . ?
O6 C21 C22 107.4(3) . . ?
N2 C31 C32 108.7(3) . . ?
N2 C31 C50 125.5(3) . . ?
C50 C31 C32 125.7(3) . . ?
C33 C32 C31 107.6(3) . . ?
C32 C33 C34 107.8(3) . . ?
N2 C34 C33 108.7(3) . . ?
N2 C34 C35 125.3(3) . . ?
C35 C34 C33 126.0(3) . . ?
C34 C35 C61 117.1(3) . . ?
C36 C35 C34 125.8(3) . . ?
C36 C35 C61 117.0(3) . . ?
N3 C36 C35 125.9(3) . . ?
N3 C36 C37 108.8(3) . . ?
C35 C36 C37 125.2(3) . . ?
C38 C37 C36 107.9(3) . . ?
C37 C38 C39 107.2(3) . . ?
N3 C39 C38 108.6(3) . . ?
N3 C39 C40 126.1(3) . . ?
C40 C39 C38 125.2(3) . . ?
C39 C40 C41 125.1(3) . . ?
C39 C40 C71 117.9(3) . . ?
C41 C40 C71 117.0(3) . . ?
N4 C41 C40 125.5(3) . . ?
N4 C41 C42 108.8(2) . . ?
C40 C41 C42 125.6(3) . . ?
C43 C42 C41 107.6(3) . . ?
C42 C43 C44 107.7(2) . . ?
N4 C44 C43 108.3(2) . . ?
N4 C44 C45 126.6(3) . . ?
C45 C44 C43 125.2(3) . . ?
C44 C45 C46 125.0(3) . . ?
C44 C45 C81 118.2(3) . . ?
C46 C45 C81 116.9(3) . . ?
N5 C46 C45 125.8(3) . . ?
N5 C46 C47 108.7(3) . . ?
C45 C46 C47 125.5(3) . . ?
C48 C47 C46 107.3(3) . . ?
C47 C48 C49 107.4(3) . . ?
N5 C49 C48 109.4(3) . . ?
N5 C49 C50 125.9(3) . . ?
C50 C49 C48 124.6(3) . . ?
C31 C50 C49 125.2(3) . . ?
C31 C50 C51 119.3(3) . . ?
C49 C50 C51 115.5(3) . . ?
C52 C51 C50 119.6(4) . . ?
C56 C51 C50 121.3(3) . . ?
C56 C51 C52 119.1(4) . . ?
C51 C52 C53 119.9(4) . . ?
C54 C53 C52 120.1(4) . . ?
C55 C54 C53 120.2(4) . . ?
C54 C55 C56 119.8(5) . . ?
C51 C56 C55 120.8(4) . . ?
C62 C61 C35 121.6(3) . . ?
C66 C61 C35 119.8(3) . . ?
C66 C61 C62 118.6(3) . . ?
C63 C62 C61 120.8(4) . . ?
C64 C63 C62 119.8(4) . . ?
C65 C64 C63 120.4(4) . . ?
C64 C65 C66 120.2(4) . . ?
C61 C66 C65 120.1(4) . . ?
C72 C71 C40 120.8(3) . . ?
C76 C71 C40 120.6(3) . . ?
C76 C71 C72 118.6(3) . . ?
C73 C72 C71 120.6(3) . . ?
C74 C73 C72 120.2(3) . . ?
C75 C74 C73 119.7(3) . . ?
C74 C75 C76 120.5(3) . . ?
C75 C76 C71 120.4(3) . . ?
C82 C81 C45 120.1(3) . . ?
C86 C81 C45 120.0(3) . . ?
C86 C81 C82 119.9(3) . . ?
C83 C82 C81 119.7(4) . . ?
C82 C83 C84 120.1(4) . . ?
C85 C84 C83 120.6(3) . . ?
C84 C85 C86 120.0(4) . . ?
C81 C86 C85 119.7(3) . . ?
C92 C91 Ir1 122.9(4) . . ?
C92A C91 Ir1 134.1(6) . . ?
C92A C91 C98A 97.5(7) . . ?
C98 C91 Ir1 121.9(5) . . ?
C98 C91 C92 109.0(6) . . ?
C98A C91 Ir1 121.8(4) . . ?
C91 C92 C93 95.0(8) . . ?
C91 C92 C96 110.4(6) . . ?
C93 C92 C96 118.0(8) . . ?
C91 C92A C93A 109.8(9) . . ?
C91 C92A C96A 112.8(9) . . ?
C96A C92A C93A 88.1(9) . . ?
C92 C93 C94 87.0(9) . . ?
C94A C93A C92A 112.4(11) . . ?
C95 C94 C93 133.2(11) . . ?
C95A C94A C93A 92.8(10) . . ?
C94 C95 C96 89.7(8) . . ?
C94A C95A C96A 94.4(9) . . ?
C92 C96 C95 111.5(7) . . ?
C92 C96 C97 105.2(6) . . ?
C95 C96 C97 100.7(8) . . ?
C92A C96A C95A 116.7(9) . . ?
C92A C96A C97A 104.8(8) . . ?
C97A C96A C95A 98.2(11) . . ?
C98 C97 C96 104.2(7) . . ?
C98A C97A C96A 98.9(9) . . ?
C91 C98 C97 111.0(7) . . ?
C97A C98A C91 108.9(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.500 0.500 390.3 85.3 'a molecule of hexane'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wai212cult
_database_code_depnum_ccdc_archive 'CCDC 1856297'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-06-26
_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         'C62 H44 Ir N4 P S'
_chemical_formula_sum            'C62 H44 Ir N4 P S'
_chemical_formula_weight         1100.24
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.0055(4)
_cell_length_b                   14.3928(6)
_cell_length_c                   17.7170(7)
_cell_angle_alpha                97.827(3)
_cell_angle_beta                 98.001(3)
_cell_angle_gamma                107.838(4)
_cell_volume                     2361.41(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8508
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2520
_cell_measurement_theta_min      4.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90193
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_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  0.0269
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13649
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.766
_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 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00 113.00   1.00    3.00    --  107.97-111.00  60.00   83
  2  ω   -116.00 -14.00   1.00    1.00    --  -40.45 -37.00 -30.00  102
  3  ω   -114.00 -11.00   1.00    1.00    --  -40.45 -57.00  90.00  103
  4  ω    -92.00  -3.00   1.00    1.00    --  -40.45 125.00-150.00   89
  5  ω     62.00 113.00   1.00    3.00    --  107.97-111.00-150.00   51
  6  ω    100.00 178.00   1.00    3.00    --  107.97 111.00  90.00   78
  7  ω     42.00  78.00   1.00    3.00    --  107.97 -45.00 -60.00   36
  8  ω     34.00 133.00   1.00    3.00    --  107.97 -61.00  60.00   99
  9  ω     90.00 132.00   1.00    3.00    --  107.97 -45.00 -60.00   42
 10  ω     53.00 178.00   1.00    3.00    --  107.97  15.00 -90.00  125
 11  ω     79.00 177.00   1.00    3.00    --  107.97  61.00 150.00   98
 12  ω     40.00 133.00   1.00    3.00    --  107.97 -61.00-180.00   93
;
_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      0.1604757000
_diffrn_orient_matrix_UB_12      0.0187196000
_diffrn_orient_matrix_UB_13      0.0013989000
_diffrn_orient_matrix_UB_21      -0.0164461000
_diffrn_orient_matrix_UB_22      0.0271757000
_diffrn_orient_matrix_UB_23      -0.0811390000
_diffrn_orient_matrix_UB_31      0.0337475000
_diffrn_orient_matrix_UB_32      0.1096645000
_diffrn_orient_matrix_UB_33      0.0375852000
_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                7660
_reflns_number_total             8385
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.001
_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)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All S(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C17(H17), C18(H18), C22(H22), C23(H23), C27(H27),
 C28(H28), C32(H32), 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), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96)
2.b Tetrahedral OH refined with riding coordinates:
 S1(H1)
;
_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 0.21394(2) 0.18366(2) 0.24537(2) 0.01338(4) Uani 1 1 d . . . . .
S1 S -0.03515(7) 0.08449(5) 0.21371(4) 0.02138(14) Uani 1 1 d . . . . .
H1 H -0.0934 0.1049 0.2652 0.032 Uiso 1 1 calc R . . . .
P1 P 0.45981(7) 0.28245(5) 0.27702(4) 0.01462(13) Uani 1 1 d . . . . .
N1 N 0.1596(2) 0.28300(17) 0.18580(13) 0.0161(4) Uani 1 1 d . . . . .
N2 N 0.1761(3) 0.25313(16) 0.34456(13) 0.0162(4) Uani 1 1 d . . . . .
N3 N 0.2518(2) 0.07771(17) 0.30259(13) 0.0150(4) Uani 1 1 d . . . . .
N4 N 0.2366(2) 0.10874(17) 0.14364(13) 0.0161(4) Uani 1 1 d . . . . .
C11 C 0.1408(3) 0.2780(2) 0.10675(16) 0.0175(5) Uani 1 1 d . . . . .
C12 C 0.0813(3) 0.3531(2) 0.08713(17) 0.0216(6) Uani 1 1 d . . . . .
H12 H 0.0584 0.3657 0.0365 0.026 Uiso 1 1 calc R . . . .
C13 C 0.0642(3) 0.4020(2) 0.15332(17) 0.0206(6) Uani 1 1 d . . . . .
H13 H 0.0273 0.4556 0.1581 0.025 Uiso 1 1 calc R . . . .
C14 C 0.1120(3) 0.3583(2) 0.21550(16) 0.0170(5) Uani 1 1 d . . . . .
C15 C 0.1033(3) 0.3852(2) 0.29295(16) 0.0170(5) Uani 1 1 d . . . . .
C16 C 0.1329(3) 0.3356(2) 0.35253(16) 0.0172(5) Uani 1 1 d . . . . .
C17 C 0.1293(3) 0.3654(2) 0.43261(16) 0.0196(6) Uani 1 1 d . . . . .
H17 H 0.1047 0.4207 0.4541 0.023 Uiso 1 1 calc R . . . .
C18 C 0.1673(3) 0.3003(2) 0.47196(16) 0.0200(6) Uani 1 1 d . . . . .
H18 H 0.1753 0.3018 0.5262 0.024 Uiso 1 1 calc R . . . .
C19 C 0.1935(3) 0.2285(2) 0.41642(15) 0.0159(5) Uani 1 1 d . . . . .
C20 C 0.2272(3) 0.1450(2) 0.43382(16) 0.0169(5) Uani 1 1 d . . . . .
C21 C 0.2508(3) 0.0748(2) 0.37929(16) 0.0161(5) Uani 1 1 d . . . . .
C22 C 0.2775(3) -0.0146(2) 0.39602(16) 0.0179(5) Uani 1 1 d . . . . .
H22 H 0.2811 -0.0353 0.4447 0.021 Uiso 1 1 calc R . . . .
C23 C 0.2962(3) -0.0628(2) 0.32972(16) 0.0177(5) Uani 1 1 d . . . . .
H23 H 0.3158 -0.1236 0.3232 0.021 Uiso 1 1 calc R . . . .
C24 C 0.2811(3) -0.0053(2) 0.27044(16) 0.0159(5) Uani 1 1 d . . . . .
C25 C 0.3015(3) -0.0269(2) 0.19448(16) 0.0173(5) Uani 1 1 d . . . . .
C26 C 0.2809(3) 0.0264(2) 0.13632(16) 0.0176(5) Uani 1 1 d . . . . .
C27 C 0.2933(3) -0.0004(2) 0.05665(17) 0.0222(6) Uani 1 1 d . . . . .
H27 H 0.3232 -0.0535 0.0358 0.027 Uiso 1 1 calc R . . . .
C28 C 0.2544(3) 0.0639(2) 0.01750(17) 0.0227(6) Uani 1 1 d . . . . .
H28 H 0.2514 0.0643 -0.0363 0.027 Uiso 1 1 calc R . . . .
C29 C 0.2181(3) 0.1323(2) 0.07175(16) 0.0184(5) Uani 1 1 d . . . . .
C30 C 0.1723(3) 0.2106(2) 0.05339(16) 0.0181(5) Uani 1 1 d . . . . .
C31 C 0.1646(3) 0.2288(2) -0.02779(16) 0.0197(6) Uani 1 1 d . . . . .
C32 C 0.0815(3) 0.1557(2) -0.09117(17) 0.0229(6) Uani 1 1 d . . . . .
H32 H 0.0273 0.0922 -0.0832 0.028 Uiso 1 1 calc R . . . .
C33 C 0.0774(3) 0.1752(3) -0.16630(17) 0.0261(6) Uani 1 1 d . . . . .
H33 H 0.0212 0.1247 -0.2092 0.031 Uiso 1 1 calc R . . . .
C34 C 0.1550(3) 0.2681(3) -0.17862(17) 0.0275(7) Uani 1 1 d . . . . .
H34 H 0.1518 0.2811 -0.2299 0.033 Uiso 1 1 calc R . . . .
C35 C 0.2375(3) 0.3422(2) -0.11573(19) 0.0263(6) Uani 1 1 d . . . . .
H35 H 0.2895 0.4062 -0.1239 0.032 Uiso 1 1 calc R . . . .
C36 C 0.2436(3) 0.3223(2) -0.04107(17) 0.0226(6) Uani 1 1 d . . . . .
H36 H 0.3018 0.3724 0.0016 0.027 Uiso 1 1 calc R . . . .
C41 C 0.0585(3) 0.4744(2) 0.31331(15) 0.0176(5) Uani 1 1 d . . . . .
C42 C -0.0646(3) 0.4656(2) 0.34380(16) 0.0202(6) Uani 1 1 d . . . . .
H42 H -0.1208 0.4028 0.3520 0.024 Uiso 1 1 calc R . . . .
C43 C -0.1057(3) 0.5489(2) 0.36240(16) 0.0218(6) Uani 1 1 d . . . . .
H43 H -0.1889 0.5428 0.3841 0.026 Uiso 1 1 calc R . . . .
C44 C -0.0260(3) 0.6403(2) 0.34937(16) 0.0223(6) Uani 1 1 d . . . . .
H44 H -0.0548 0.6967 0.3616 0.027 Uiso 1 1 calc R . . . .
C45 C 0.0960(4) 0.6493(2) 0.31845(17) 0.0244(6) Uani 1 1 d . . . . .
H45 H 0.1507 0.7121 0.3093 0.029 Uiso 1 1 calc R . . . .
C46 C 0.1390(3) 0.5671(2) 0.30070(16) 0.0210(6) Uani 1 1 d . . . . .
H46 H 0.2233 0.5740 0.2799 0.025 Uiso 1 1 calc R . . . .
C51 C 0.2317(3) 0.12810(19) 0.51513(16) 0.0164(5) Uani 1 1 d . . . . .
C52 C 0.1086(3) 0.1118(2) 0.54735(17) 0.0201(6) Uani 1 1 d . . . . .
H52 H 0.0221 0.1111 0.5169 0.024 Uiso 1 1 calc R . . . .
C53 C 0.1106(3) 0.0966(2) 0.62316(17) 0.0227(6) Uani 1 1 d . . . . .
H53 H 0.0257 0.0846 0.6440 0.027 Uiso 1 1 calc R . . . .
C54 C 0.2362(3) 0.0989(2) 0.66825(16) 0.0226(6) Uani 1 1 d . . . . .
H54 H 0.2383 0.0895 0.7204 0.027 Uiso 1 1 calc R . . . .
C55 C 0.3592(3) 0.1150(2) 0.63714(17) 0.0222(6) Uani 1 1 d . . . . .
H55 H 0.4456 0.1166 0.6682 0.027 Uiso 1 1 calc R . . . .
C56 C 0.3575(3) 0.1289(2) 0.56095(16) 0.0188(5) Uani 1 1 d . . . . .
H56 H 0.4421 0.1391 0.5400 0.023 Uiso 1 1 calc R . . . .
C61 C 0.3490(3) -0.1150(2) 0.17384(15) 0.0186(6) Uani 1 1 d . . . . .
C62 C 0.2566(3) -0.2116(2) 0.16763(17) 0.0237(6) Uani 1 1 d . . . . .
H62 H 0.1614 -0.2223 0.1754 0.028 Uiso 1 1 calc R . . . .
C63 C 0.3031(4) -0.2928(2) 0.15010(18) 0.0282(7) Uani 1 1 d . . . . .
H63 H 0.2398 -0.3584 0.1464 0.034 Uiso 1 1 calc R . . . .
C64 C 0.4405(4) -0.2776(2) 0.13818(17) 0.0288(7) Uani 1 1 d . . . . .
H64 H 0.4721 -0.3329 0.1265 0.035 Uiso 1 1 calc R . . . .
C65 C 0.5331(3) -0.1820(3) 0.14321(17) 0.0258(6) Uani 1 1 d . . . . .
H65 H 0.6277 -0.1719 0.1346 0.031 Uiso 1 1 calc R . . . .
C66 C 0.4874(3) -0.1001(2) 0.16094(16) 0.0227(6) Uani 1 1 d . . . . .
H66 H 0.5508 -0.0346 0.1642 0.027 Uiso 1 1 calc R . . . .
C71 C 0.4873(3) 0.4157(2) 0.30515(17) 0.0187(5) Uani 1 1 d . . . . .
C72 C 0.4466(3) 0.4467(2) 0.37412(17) 0.0206(6) Uani 1 1 d . . . . .
H72 H 0.4060 0.3992 0.4041 0.025 Uiso 1 1 calc R . . . .
C73 C 0.4653(3) 0.5462(2) 0.39880(19) 0.0282(7) Uani 1 1 d . . . . .
H73 H 0.4400 0.5668 0.4465 0.034 Uiso 1 1 calc R . . . .
C74 C 0.5203(4) 0.6157(2) 0.3548(2) 0.0333(8) Uani 1 1 d . . . . .
H74 H 0.5303 0.6835 0.3713 0.040 Uiso 1 1 calc R . . . .
C75 C 0.5608(4) 0.5859(2) 0.2867(2) 0.0315(7) Uani 1 1 d . . . . .
H75 H 0.5995 0.6337 0.2565 0.038 Uiso 1 1 calc R . . . .
C76 C 0.5454(3) 0.4869(2) 0.26181(18) 0.0254(6) Uani 1 1 d . . . . .
H76 H 0.5746 0.4674 0.2151 0.030 Uiso 1 1 calc R . . . .
C81 C 0.5716(3) 0.2585(2) 0.35871(16) 0.0169(5) Uani 1 1 d . . . . .
C82 C 0.5833(3) 0.1641(2) 0.35540(17) 0.0215(6) Uani 1 1 d . . . . .
H82 H 0.5301 0.1127 0.3125 0.026 Uiso 1 1 calc R . . . .
C83 C 0.6718(3) 0.1446(2) 0.41406(19) 0.0276(7) Uani 1 1 d . . . . .
H83 H 0.6792 0.0800 0.4107 0.033 Uiso 1 1 calc R . . . .
C84 C 0.7495(3) 0.2179(2) 0.47749(18) 0.0268(6) Uani 1 1 d . . . . .
H84 H 0.8091 0.2038 0.5178 0.032 Uiso 1 1 calc R . . . .
C85 C 0.7391(3) 0.3126(2) 0.48149(17) 0.0253(6) Uani 1 1 d . . . . .
H85 H 0.7922 0.3636 0.5247 0.030 Uiso 1 1 calc R . . . .
C86 C 0.6519(3) 0.3326(2) 0.42300(17) 0.0203(6) Uani 1 1 d . . . . .
H86 H 0.6461 0.3977 0.4263 0.024 Uiso 1 1 calc R . . . .
C91 C 0.5559(3) 0.2737(2) 0.19744(16) 0.0206(6) Uani 1 1 d . . . . .
C92 C 0.5074(3) 0.3016(2) 0.12923(17) 0.0223(6) Uani 1 1 d . . . . .
H92 H 0.4291 0.3261 0.1265 0.027 Uiso 1 1 calc R . . . .
C93 C 0.5719(3) 0.2942(3) 0.06530(18) 0.0291(7) Uani 1 1 d . . . . .
H93 H 0.5388 0.3145 0.0195 0.035 Uiso 1 1 calc R . . . .
C94 C 0.6846(4) 0.2572(3) 0.06818(19) 0.0313(7) Uani 1 1 d . . . . .
H94 H 0.7282 0.2515 0.0242 0.038 Uiso 1 1 calc R . . . .
C95 C 0.7336(3) 0.2285(3) 0.13498(19) 0.0298(7) Uani 1 1 d . . . . .
H95 H 0.8103 0.2025 0.1368 0.036 Uiso 1 1 calc R . . . .
C96 C 0.6707(3) 0.2377(2) 0.19975(17) 0.0233(6) Uani 1 1 d . . . . .
H96 H 0.7064 0.2193 0.2459 0.028 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
Ir1 S1 2.4035(7) . ?
Ir1 P1 2.3757(7) . ?
Ir1 N1 2.045(2) . ?
Ir1 N2 2.042(2) . ?
Ir1 N3 2.041(2) . ?
Ir1 N4 2.049(2) . ?
S1 H1 1.2000 . ?
P1 C71 1.839(3) . ?
P1 C81 1.840(3) . ?
P1 C91 1.825(3) . ?
N1 C11 1.376(4) . ?
N1 C14 1.381(4) . ?
N2 C16 1.378(4) . ?
N2 C19 1.370(4) . ?
N3 C21 1.367(4) . ?
N3 C24 1.383(3) . ?
N4 C26 1.384(4) . ?
N4 C29 1.365(4) . ?
C11 C12 1.444(4) . ?
C11 C30 1.397(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.344(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.438(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.400(4) . ?
C15 C41 1.500(4) . ?
C16 C17 1.434(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.354(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.437(4) . ?
C19 C20 1.405(4) . ?
C20 C21 1.398(4) . ?
C20 C51 1.490(4) . ?
C21 C22 1.451(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.347(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.442(4) . ?
C24 C25 1.397(4) . ?
C25 C26 1.395(4) . ?
C25 C61 1.502(4) . ?
C26 C27 1.444(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.345(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.443(4) . ?
C29 C30 1.401(4) . ?
C30 C31 1.493(4) . ?
C31 C32 1.394(4) . ?
C31 C36 1.406(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C36 H36 0.9500 . ?
C41 C42 1.390(4) . ?
C41 C46 1.398(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(4) . ?
C46 H46 0.9500 . ?
C51 C52 1.398(4) . ?
C51 C56 1.395(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(4) . ?
C56 H56 0.9500 . ?
C61 C62 1.394(4) . ?
C61 C66 1.392(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.398(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.402(4) . ?
C66 H66 0.9500 . ?
C71 C72 1.399(4) . ?
C71 C76 1.396(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.380(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.380(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(5) . ?
C76 H76 0.9500 . ?
C81 C82 1.393(4) . ?
C81 C86 1.403(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.385(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.382(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.391(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.379(4) . ?
C86 H86 0.9500 . ?
C91 C92 1.395(4) . ?
C91 C96 1.395(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.387(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.385(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.381(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.393(4) . ?
C96 H96 0.9500 . ?

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 S1 179.67(3) . . ?
N1 Ir1 S1 87.02(7) . . ?
N1 Ir1 P1 92.80(7) . . ?
N1 Ir1 N4 89.30(9) . . ?
N2 Ir1 S1 88.52(7) . . ?
N2 Ir1 P1 91.21(7) . . ?
N2 Ir1 N1 90.11(9) . . ?
N2 Ir1 N4 175.93(9) . . ?
N3 Ir1 S1 88.52(7) . . ?
N3 Ir1 P1 91.65(6) . . ?
N3 Ir1 N1 175.54(9) . . ?
N3 Ir1 N2 89.89(9) . . ?
N3 Ir1 N4 90.38(9) . . ?
N4 Ir1 S1 87.43(7) . . ?
N4 Ir1 P1 92.84(7) . . ?
Ir1 S1 H1 109.5 . . ?
C71 P1 Ir1 112.66(9) . . ?
C71 P1 C81 102.77(13) . . ?
C81 P1 Ir1 117.37(9) . . ?
C91 P1 Ir1 113.97(9) . . ?
C91 P1 C71 105.04(13) . . ?
C91 P1 C81 103.64(13) . . ?
C11 N1 Ir1 126.55(19) . . ?
C11 N1 C14 106.6(2) . . ?
C14 N1 Ir1 126.11(18) . . ?
C16 N2 Ir1 126.60(19) . . ?
C19 N2 Ir1 126.37(19) . . ?
C19 N2 C16 107.0(2) . . ?
C21 N3 Ir1 126.43(18) . . ?
C21 N3 C24 107.4(2) . . ?
C24 N3 Ir1 126.18(18) . . ?
C26 N4 Ir1 125.51(19) . . ?
C29 N4 Ir1 127.28(19) . . ?
C29 N4 C26 107.1(2) . . ?
N1 C11 C12 109.0(2) . . ?
N1 C11 C30 126.0(3) . . ?
C30 C11 C12 125.0(3) . . ?
C11 C12 H12 126.1 . . ?
C13 C12 C11 107.7(3) . . ?
C13 C12 H12 126.1 . . ?
C12 C13 H13 126.4 . . ?
C12 C13 C14 107.2(3) . . ?
C14 C13 H13 126.4 . . ?
N1 C14 C13 109.4(2) . . ?
N1 C14 C15 126.1(3) . . ?
C15 C14 C13 124.4(3) . . ?
C14 C15 C16 125.1(3) . . ?
C14 C15 C41 117.0(2) . . ?
C16 C15 C41 117.9(2) . . ?
N2 C16 C15 125.8(3) . . ?
N2 C16 C17 109.0(2) . . ?
C15 C16 C17 125.1(3) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 C16 107.4(2) . . ?
C18 C17 H17 126.3 . . ?
C17 C18 H18 126.4 . . ?
C17 C18 C19 107.3(2) . . ?
C19 C18 H18 126.4 . . ?
N2 C19 C18 109.2(2) . . ?
N2 C19 C20 126.1(2) . . ?
C20 C19 C18 124.6(3) . . ?
C19 C20 C51 117.6(2) . . ?
C21 C20 C19 124.3(3) . . ?
C21 C20 C51 118.0(2) . . ?
N3 C21 C20 126.5(3) . . ?
N3 C21 C22 108.9(2) . . ?
C20 C21 C22 124.5(3) . . ?
C21 C22 H22 126.3 . . ?
C23 C22 C21 107.3(2) . . ?
C23 C22 H22 126.3 . . ?
C22 C23 H23 126.2 . . ?
C22 C23 C24 107.6(2) . . ?
C24 C23 H23 126.2 . . ?
N3 C24 C23 108.7(2) . . ?
N3 C24 C25 125.8(3) . . ?
C25 C24 C23 125.4(3) . . ?
C24 C25 C61 117.2(3) . . ?
C26 C25 C24 125.3(3) . . ?
C26 C25 C61 117.5(2) . . ?
N4 C26 C25 126.2(3) . . ?
N4 C26 C27 108.9(2) . . ?
C25 C26 C27 124.8(3) . . ?
C26 C27 H27 126.5 . . ?
C28 C27 C26 107.1(3) . . ?
C28 C27 H27 126.5 . . ?
C27 C28 H28 126.1 . . ?
C27 C28 C29 107.9(3) . . ?
C29 C28 H28 126.1 . . ?
N4 C29 C28 109.0(3) . . ?
N4 C29 C30 125.6(3) . . ?
C30 C29 C28 125.3(3) . . ?
C11 C30 C29 124.8(3) . . ?
C11 C30 C31 116.5(3) . . ?
C29 C30 C31 118.6(2) . . ?
C32 C31 C30 122.0(3) . . ?
C32 C31 C36 118.8(3) . . ?
C36 C31 C30 119.3(3) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C42 C41 C15 120.5(3) . . ?
C42 C41 C46 119.2(3) . . ?
C46 C41 C15 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C52 C51 C20 120.1(3) . . ?
C56 C51 C20 121.4(2) . . ?
C56 C51 C52 118.5(3) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(3) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(3) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(3) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.2(3) . . ?
C55 C56 H56 119.9 . . ?
C62 C61 C25 121.0(3) . . ?
C66 C61 C25 119.6(3) . . ?
C66 C61 C62 119.3(3) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.5(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.3(3) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 119.8(3) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C72 C71 P1 117.4(2) . . ?
C76 C71 P1 123.9(2) . . ?
C76 C71 C72 118.7(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(3) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.7(3) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.3 . . ?
C75 C74 C73 119.5(3) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 119.7 . . ?
C74 C75 C76 120.6(3) . . ?
C76 C75 H75 119.7 . . ?
C71 C76 H76 119.9 . . ?
C75 C76 C71 120.3(3) . . ?
C75 C76 H76 119.9 . . ?
C82 C81 P1 119.0(2) . . ?
C82 C81 C86 118.0(3) . . ?
C86 C81 P1 122.9(2) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.6(3) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 119.5 . . ?
C84 C83 C82 120.9(3) . . ?
C84 C83 H83 119.5 . . ?
C83 C84 H84 120.5 . . ?
C83 C84 C85 119.1(3) . . ?
C85 C84 H84 120.5 . . ?
C84 C85 H85 119.9 . . ?
C86 C85 C84 120.3(3) . . ?
C86 C85 H85 119.9 . . ?
C81 C86 H86 119.5 . . ?
C85 C86 C81 121.1(3) . . ?
C85 C86 H86 119.5 . . ?
C92 C91 P1 117.4(2) . . ?
C96 C91 P1 124.2(2) . . ?
C96 C91 C92 118.4(3) . . ?
C91 C92 H92 119.6 . . ?
C93 C92 C91 120.9(3) . . ?
C93 C92 H92 119.6 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 120.0(3) . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0(3) . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.1(3) . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 119.7 . . ?
C95 C96 C91 120.6(3) . . ?
C95 C96 H96 119.7 . . ?

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 P1 C71 C72 66.4(2) . . . . ?
Ir1 P1 C71 C76 -113.3(2) . . . . ?
Ir1 P1 C81 C82 59.2(2) . . . . ?
Ir1 P1 C81 C86 -124.0(2) . . . . ?
Ir1 P1 C91 C92 59.7(3) . . . . ?
Ir1 P1 C91 C96 -118.0(2) . . . . ?
Ir1 N1 C11 C12 170.98(18) . . . . ?
Ir1 N1 C11 C30 -8.4(4) . . . . ?
Ir1 N1 C14 C13 -171.17(18) . . . . ?
Ir1 N1 C14 C15 5.5(4) . . . . ?
Ir1 N2 C16 C15 1.9(4) . . . . ?
Ir1 N2 C16 C17 -175.54(18) . . . . ?
Ir1 N2 C19 C18 175.14(18) . . . . ?
Ir1 N2 C19 C20 -6.6(4) . . . . ?
Ir1 N3 C21 C20 -1.8(4) . . . . ?
Ir1 N3 C21 C22 177.86(17) . . . . ?
Ir1 N3 C24 C23 -178.01(17) . . . . ?
Ir1 N3 C24 C25 5.6(4) . . . . ?
Ir1 N4 C26 C25 8.1(4) . . . . ?
Ir1 N4 C26 C27 -175.87(18) . . . . ?
Ir1 N4 C29 C28 176.05(19) . . . . ?
Ir1 N4 C29 C30 -3.5(4) . . . . ?
P1 C71 C72 C73 179.6(2) . . . . ?
P1 C71 C76 C75 179.1(2) . . . . ?
P1 C81 C82 C83 176.9(2) . . . . ?
P1 C81 C86 C85 -177.3(2) . . . . ?
P1 C91 C92 C93 -178.0(2) . . . . ?
P1 C91 C96 C95 176.6(2) . . . . ?
N1 C11 C12 C13 -0.3(3) . . . . ?
N1 C11 C30 C29 5.2(5) . . . . ?
N1 C11 C30 C31 -170.8(3) . . . . ?
N1 C14 C15 C16 -4.4(5) . . . . ?
N1 C14 C15 C41 175.6(3) . . . . ?
N2 C16 C17 C18 -1.1(3) . . . . ?
N2 C19 C20 C21 1.2(5) . . . . ?
N2 C19 C20 C51 -175.9(3) . . . . ?
N3 C21 C22 C23 0.9(3) . . . . ?
N3 C24 C25 C26 -7.1(5) . . . . ?
N3 C24 C25 C61 173.1(3) . . . . ?
N4 C26 C27 C28 -1.1(3) . . . . ?
N4 C29 C30 C11 1.2(5) . . . . ?
N4 C29 C30 C31 177.1(3) . . . . ?
C11 N1 C14 C13 -0.8(3) . . . . ?
C11 N1 C14 C15 175.9(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C11 C30 C31 C32 -126.1(3) . . . . ?
C11 C30 C31 C36 54.1(4) . . . . ?
C12 C11 C30 C29 -174.1(3) . . . . ?
C12 C11 C30 C31 9.9(4) . . . . ?
C12 C13 C14 N1 0.6(3) . . . . ?
C12 C13 C14 C15 -176.1(3) . . . . ?
C13 C14 C15 C16 171.8(3) . . . . ?
C13 C14 C15 C41 -8.2(4) . . . . ?
C14 N1 C11 C12 0.7(3) . . . . ?
C14 N1 C11 C30 -178.7(3) . . . . ?
C14 C15 C16 N2 0.5(5) . . . . ?
C14 C15 C16 C17 177.5(3) . . . . ?
C14 C15 C41 C42 119.4(3) . . . . ?
C14 C15 C41 C46 -59.6(4) . . . . ?
C15 C16 C17 C18 -178.6(3) . . . . ?
C15 C41 C42 C43 -179.8(3) . . . . ?
C15 C41 C46 C45 179.0(3) . . . . ?
C16 N2 C19 C18 -2.9(3) . . . . ?
C16 N2 C19 C20 175.4(3) . . . . ?
C16 C15 C41 C42 -60.5(4) . . . . ?
C16 C15 C41 C46 120.5(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 N2 2.2(3) . . . . ?
C17 C18 C19 C20 -176.0(3) . . . . ?
C18 C19 C20 C21 179.2(3) . . . . ?
C18 C19 C20 C51 2.0(4) . . . . ?
C19 N2 C16 C15 179.9(3) . . . . ?
C19 N2 C16 C17 2.5(3) . . . . ?
C19 C20 C21 N3 3.3(5) . . . . ?
C19 C20 C21 C22 -176.3(3) . . . . ?
C19 C20 C51 C52 61.7(4) . . . . ?
C19 C20 C51 C56 -117.7(3) . . . . ?
C20 C21 C22 C23 -179.4(3) . . . . ?
C20 C51 C52 C53 -179.5(3) . . . . ?
C20 C51 C56 C55 178.7(3) . . . . ?
C21 N3 C24 C23 1.1(3) . . . . ?
C21 N3 C24 C25 -175.3(3) . . . . ?
C21 C20 C51 C52 -115.6(3) . . . . ?
C21 C20 C51 C56 64.9(4) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 N3 -0.5(3) . . . . ?
C22 C23 C24 C25 175.9(3) . . . . ?
C23 C24 C25 C26 177.1(3) . . . . ?
C23 C24 C25 C61 -2.6(4) . . . . ?
C24 N3 C21 C20 179.2(3) . . . . ?
C24 N3 C21 C22 -1.2(3) . . . . ?
C24 C25 C26 N4 -0.3(5) . . . . ?
C24 C25 C26 C27 -175.7(3) . . . . ?
C24 C25 C61 C62 70.4(4) . . . . ?
C24 C25 C61 C66 -109.4(3) . . . . ?
C25 C26 C27 C28 175.0(3) . . . . ?
C25 C61 C62 C63 -178.6(3) . . . . ?
C25 C61 C66 C65 178.7(3) . . . . ?
C26 N4 C29 C28 -1.1(3) . . . . ?
C26 N4 C29 C30 179.3(3) . . . . ?
C26 C25 C61 C62 -109.4(3) . . . . ?
C26 C25 C61 C66 70.9(3) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 N4 0.4(3) . . . . ?
C27 C28 C29 C30 -180.0(3) . . . . ?
C28 C29 C30 C11 -178.3(3) . . . . ?
C28 C29 C30 C31 -2.4(4) . . . . ?
C29 N4 C26 C25 -174.7(3) . . . . ?
C29 N4 C26 C27 1.3(3) . . . . ?
C29 C30 C31 C32 57.6(4) . . . . ?
C29 C30 C31 C36 -122.2(3) . . . . ?
C30 C11 C12 C13 179.1(3) . . . . ?
C30 C31 C32 C33 -179.7(3) . . . . ?
C30 C31 C36 C35 -179.2(3) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C31 C36 C35 1.0(4) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 1.0(5) . . . . ?
C34 C35 C36 C31 -1.6(5) . . . . ?
C36 C31 C32 C33 0.1(4) . . . . ?
C41 C15 C16 N2 -179.6(3) . . . . ?
C41 C15 C16 C17 -2.6(4) . . . . ?
C41 C42 C43 C44 1.2(4) . . . . ?
C42 C41 C46 C45 0.0(4) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C41 0.6(5) . . . . ?
C46 C41 C42 C43 -0.8(4) . . . . ?
C51 C20 C21 N3 -179.6(3) . . . . ?
C51 C20 C21 C22 0.9(4) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C52 C51 C56 C55 -0.8(4) . . . . ?
C52 C53 C54 C55 -0.9(4) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C51 0.8(4) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
C61 C25 C26 N4 179.5(3) . . . . ?
C61 C25 C26 C27 4.0(4) . . . . ?
C61 C62 C63 C64 -0.6(5) . . . . ?
C62 C61 C66 C65 -1.1(4) . . . . ?
C62 C63 C64 C65 -0.2(5) . . . . ?
C63 C64 C65 C66 0.4(5) . . . . ?
C64 C65 C66 C61 0.3(4) . . . . ?
C66 C61 C62 C63 1.2(4) . . . . ?
C71 P1 C81 C82 -176.6(2) . . . . ?
C71 P1 C81 C86 0.2(3) . . . . ?
C71 P1 C91 C92 -64.1(3) . . . . ?
C71 P1 C91 C96 118.3(3) . . . . ?
C71 C72 C73 C74 1.8(5) . . . . ?
C72 C71 C76 C75 -0.7(4) . . . . ?
C72 C73 C74 C75 -1.8(5) . . . . ?
C73 C74 C75 C76 0.6(5) . . . . ?
C74 C75 C76 C71 0.7(5) . . . . ?
C76 C71 C72 C73 -0.6(4) . . . . ?
C81 P1 C71 C72 -60.8(2) . . . . ?
C81 P1 C71 C76 119.4(3) . . . . ?
C81 P1 C91 C92 -171.5(2) . . . . ?
C81 P1 C91 C96 10.8(3) . . . . ?
C81 C82 C83 C84 0.6(5) . . . . ?
C82 C81 C86 C85 -0.4(4) . . . . ?
C82 C83 C84 C85 -0.7(5) . . . . ?
C83 C84 C85 C86 0.3(5) . . . . ?
C84 C85 C86 C81 0.3(5) . . . . ?
C86 C81 C82 C83 0.0(4) . . . . ?
C91 P1 C71 C72 -168.9(2) . . . . ?
C91 P1 C71 C76 11.3(3) . . . . ?
C91 P1 C81 C82 -67.4(2) . . . . ?
C91 P1 C81 C86 109.4(2) . . . . ?
C91 C92 C93 C94 1.0(5) . . . . ?
C92 C91 C96 C95 -1.1(5) . . . . ?
C92 C93 C94 C95 -0.6(5) . . . . ?
C93 C94 C95 C96 -0.6(5) . . . . ?
C94 C95 C96 C91 1.5(5) . . . . ?
C96 C91 C92 C93 -0.2(5) . . . . ?

_olex2_date_sample_data_collection 2018-06-25
_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.874
####################################################################### 
# 
# 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_benson23a
_database_code_depnum_ccdc_archive 'CCDC 1856293'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_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         'C61 H63 Cl3 Co Ir N5 O9 P3 Ru, C H2 Cl2'
_chemical_formula_sum            'C62 H65 Cl5 Co Ir N5 O9 P3 Ru'
_chemical_formula_weight         1646.55
_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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   13.4813(2)
_cell_length_b                   29.6101(6)
_cell_length_c                   16.4218(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.0227(15)
_cell_angle_gamma                90
_cell_volume                     6434.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14782
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.3190
_cell_measurement_theta_min      4.9410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28631
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_min         4.482
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   80.00  178.00   0.7000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000   90.0000 140

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   35.00   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   37.0000   60.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega   24.00   97.50   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953 -125.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00  114.90   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953   57.0000 -150.0000 147

#__ type_ start__ end____ width___ exp.time_
  5 omega   26.00  108.60   0.7000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -30.0000 118

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   91.80   0.7000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   98.30   0.7000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  178.00   0.7000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000   30.0000 120

#__ type_ start__ end____ width___ exp.time_
  9 omega   15.00  117.20   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953   37.0000  120.0000 146

#__ type_ start__ end____ width___ exp.time_
 10 omega    7.00  119.00   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953   77.0000  -30.0000 160

#__ type_ start__ end____ width___ exp.time_
 11 omega   77.00  104.30   0.7000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000  -90.0000 39
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_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_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9766
_reflns_number_total             11285
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.212
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         11285
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+5.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1030
_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
 C20A-C19A = C20-C19
 1.52 with sigma of 0.02
 Cl2S-C1SA = Cl2S-C1S = Cl1A-C1SA = Cl1S-C1S
 1.72 with sigma of 0.02
 C22A-C21A = C22-C21
 1.52 with sigma of 0.02
 O6A-C21A
 1.4 with sigma of 0.02
 O3A-C15A
 1.4 with sigma of 0.02
 C16A-C15A
 1.5 with sigma of 0.02
 P0AA-C21A
 2.6 with sigma of 0.04
 O1-C11 \\sim O1A-C11
 with sigma of 0.02
 O2-C13 \\sim O2A-C13
 with sigma of 0.02
 O5-C19 \\sim O5A-C19A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1SA) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002
Uanis(C1S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(O6A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(P8) \\sim Ueq, Uanis(P0AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(O5A) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.003
Uanis(O2A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.003
Uanis(O3A) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.003
Uanis(C16A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.003
4. Rigid body (RIGU) restrains
 Cl1A, C1SA
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.002
 O6, C21, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6A, C21A, C22A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O5A, C19A, C20A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O5, C19, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3, C15, C16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 O3A, C15A, C16A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 P1, O1A, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: P0AA(0.1) P2(0.9) P3(0.9) P8(0.1) O1(0.9) O1A(0.1) O2(0.9)
 O2A(0.1) O3(0.9) O3A(0.1) O4(0.9) O4A(0.1) O5(0.9) O5A(0.1) O6(0.9) O6A(0.1)
 H11A(0.9) H11B(0.9) H11C(0.1) H11D(0.1) H13A(0.9) H13B(0.9) H13C(0.1)
 H13D(0.1) C15(0.9) H15A(0.9) H15B(0.9) C15A(0.1) H15C(0.1) H15D(0.1) C16(0.9)
 H16A(0.9) H16B(0.9) H16C(0.9) C16A(0.1) H16D(0.1) H16E(0.1) H16F(0.1)
 H17A(0.9) H17B(0.9) H17C(0.1) H17D(0.1) C19(0.75) H19A(0.75) H19B(0.75)
 C19A(0.25) H19C(0.25) H19D(0.25) C20(0.75) H20A(0.75) H20B(0.75) H20C(0.75)
 C20A(0.25) H20D(0.25) H20E(0.25) H20F(0.25) C21(0.66667) H21A(0.66667)
 H21B(0.66667) C21A(0.33333) H21C(0.33333) H21D(0.33333) C22(0.66667)
 H22A(0.66667) H22B(0.66667) H22C(0.66667) C22A(0.33333) H22D(0.33333)
 H22E(0.33333) H22F(0.33333) Cl1A(0.15) Cl1S(0.85) C1S(0.7) H1SA(0.7) H1SB(0.7)
 C1SA(0.3) H1SC(0.3) H1SD(0.3)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11(H11C,H11D), C13(H13A,H13B), C13(H13C,H13D), C15(H15A,
 H15B), C15A(H15C,H15D), C17(H17A,H17B), C17(H17C,H17D), C19(H19A,H19B),
 C19A(H19C,H19D), C21(H21A,H21B), C21A(H21C,H21D), C1S(H1SA,H1SB), C1SA(H1SC,
 H1SD)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C32(H32), C33(H33), C37(H37),
 C38(H38), C42(H42), C43(H43), C47(H47), C48(H48), 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)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C16A(H16D,H16E,
 H16F), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F),
 C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.75740(2) 0.30676(2) 0.47377(2) 0.01762(7) Uani 1 1 d . . . . .
Ru1 Ru 0.69815(3) 0.38404(2) 0.31076(2) 0.02143(9) Uani 1 1 d . . . . .
Co1 Co 0.48319(6) 0.38781(3) 0.10761(5) 0.02547(17) Uani 1 1 d . . . . .
Cl1 Cl 0.86802(9) 0.39118(4) 0.30146(7) 0.0330(3) Uani 1 1 d . . . . .
Cl2 Cl 0.70815(9) 0.44263(4) 0.40652(7) 0.0305(2) Uani 1 1 d . . . . .
Cl3 Cl 0.81260(8) 0.26199(4) 0.59226(6) 0.0243(2) Uani 1 1 d . . . . .
P0AA P 0.6067(18) 0.3419(9) 0.1192(14) 0.037(7) Uani 0.1 1 d D U P A 2
P1 P 0.59541(9) 0.43952(4) 0.13873(7) 0.0256(3) Uani 1 1 d . U . . .
P2 P 0.45906(13) 0.39205(7) 0.23431(11) 0.0234(4) Uani 0.9 1 d . . P A 1
P3 P 0.59646(16) 0.33612(8) 0.14069(14) 0.0240(4) Uani 0.9 1 d . . P A 1
P8 P 0.4496(16) 0.3767(7) 0.2172(13) 0.035(5) Uani 0.1 1 d . U P A 2
O1 O 0.6604(3) 0.44005(13) 0.0658(2) 0.0307(8) Uani 0.9 1 d D . P B 1
O1A O 0.6360(14) 0.4675(14) 0.069(2) 0.036(7) Uani 0.1 1 d D U P B 2
O2 O 0.5505(3) 0.48920(12) 0.1324(2) 0.0297(8) Uani 0.9 1 d D . P B 1
O2A O 0.508(2) 0.4808(8) 0.168(2) 0.025(7) Uani 0.1 1 d D U P B 2
O3 O 0.4213(3) 0.44221(13) 0.2471(2) 0.0311(8) Uani 0.9 1 d . U P A 1
O3A O 0.356(3) 0.4053(13) 0.240(2) 0.046(8) Uani 0.1 1 d D U P A 2
O4 O 0.3642(3) 0.36468(13) 0.2523(2) 0.0328(9) Uani 0.9 1 d . . P A 1
O4A O 0.414(2) 0.3274(10) 0.2221(17) 0.020(6) Uani 0.1 1 d . U P A 2
O5 O 0.5381(3) 0.29284(14) 0.1621(3) 0.0428(10) Uani 0.9 1 d D U P A 1
O5A O 0.575(3) 0.2900(10) 0.091(2) 0.041(6) Uani 0.1 1 d D U P A 2
O6 O 0.6446(3) 0.32314(15) 0.0628(2) 0.0409(10) Uani 0.9 1 d . U P A 1
O6A O 0.678(3) 0.3617(15) 0.066(3) 0.062(7) Uani 0.1 1 d D U P A 2
O7 O 0.6678(2) 0.43547(11) 0.2203(2) 0.0295(7) Uani 1 1 d . . . . .
O8 O 0.5440(2) 0.38081(11) 0.3043(2) 0.0283(7) Uani 1 1 d . . . . .
O9 O 0.6848(3) 0.34233(12) 0.21072(19) 0.0329(8) Uani 1 1 d . . . . .
N1 N 0.7208(3) 0.34407(13) 0.3842(2) 0.0237(8) Uani 1 1 d . . . . .
N2 N 0.9051(3) 0.32249(13) 0.4731(2) 0.0211(8) Uani 1 1 d . . . . .
N3 N 0.7477(3) 0.36039(12) 0.5502(2) 0.0210(8) Uani 1 1 d . . . . .
N4 N 0.6130(3) 0.28890(13) 0.4799(2) 0.0212(8) Uani 1 1 d . . . . .
N5 N 0.7698(3) 0.25016(12) 0.4048(2) 0.0186(7) Uani 1 1 d . . . . .
C1 C 0.4121(4) 0.42348(18) 0.0038(3) 0.0383(13) Uani 1 1 d . . . . .
H1 H 0.4287 0.4532 -0.0109 0.046 Uiso 1 1 calc R . . . .
C2 C 0.3409(4) 0.4117(2) 0.0535(3) 0.0394(13) Uani 1 1 d . . . . .
H2 H 0.3016 0.4322 0.0786 0.047 Uiso 1 1 calc R . . . .
C3 C 0.3388(4) 0.3639(2) 0.0592(3) 0.0422(14) Uani 1 1 d . . . . .
H3 H 0.2978 0.3468 0.0889 0.051 Uiso 1 1 calc R . . . .
C4 C 0.4069(4) 0.34619(19) 0.0140(3) 0.0363(12) Uani 1 1 d . . . . .
H4 H 0.4198 0.3150 0.0069 0.044 Uiso 1 1 calc R . . . .
C5 C 0.4539(4) 0.38280(18) -0.0200(3) 0.0359(12) Uani 1 1 d . . . . .
H5 H 0.5044 0.3804 -0.0530 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7458(4) 0.47022(19) 0.0743(3) 0.0384(12) Uani 1 1 d D U . . .
H11A H 0.8011 0.4595 0.1187 0.046 Uiso 0.9 1 calc R . P B 1
H11B H 0.7261 0.5010 0.0888 0.046 Uiso 0.9 1 calc R . P B 1
H11C H 0.7777 0.4441 0.1069 0.046 Uiso 0.1 1 calc R . P B 2
H11D H 0.7710 0.4980 0.1051 0.046 Uiso 0.1 1 calc R . P B 2
C12 C 0.7797(6) 0.4707(3) -0.0076(4) 0.0599(18) Uani 1 1 d . . . . .
H12A H 0.8019 0.4404 -0.0199 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.8359 0.4920 -0.0051 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.7233 0.4801 -0.0513 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.5620(4) 0.52040(18) 0.2015(3) 0.0360(12) Uani 1 1 d D . . . .
H13A H 0.6205 0.5405 0.2005 0.043 Uiso 0.9 1 calc R . P B 1
H13B H 0.5751 0.5034 0.2543 0.043 Uiso 0.9 1 calc R . P B 1
H13C H 0.6079 0.5321 0.1660 0.043 Uiso 0.1 1 calc R . P B 2
H13D H 0.5991 0.5162 0.2591 0.043 Uiso 0.1 1 calc R . P B 2
C14 C 0.4679(5) 0.5482(2) 0.1962(4) 0.0454(14) Uani 1 1 d . . . . .
H14A H 0.4523 0.5633 0.1421 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.4785 0.5710 0.2404 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.4114 0.5286 0.2028 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.3975(5) 0.4555(2) 0.3266(4) 0.0398(13) Uani 0.9 1 d . U P A 1
H15A H 0.4347 0.4834 0.3465 0.048 Uiso 0.9 1 calc R . P A 1
H15B H 0.4188 0.4314 0.3680 0.048 Uiso 0.9 1 calc R . P A 1
C15A C 0.359(4) 0.438(2) 0.303(4) 0.053(8) Uani 0.1 1 d D U P A 2
H15C H 0.3771 0.4680 0.2828 0.063 Uiso 0.1 1 calc R . P A 2
H15D H 0.4091 0.4298 0.3524 0.063 Uiso 0.1 1 calc R . P A 2
C16 C 0.2864(5) 0.4634(2) 0.3172(5) 0.0515(17) Uani 0.9 1 d . U P A 1
H16A H 0.2665 0.4888 0.2793 0.077 Uiso 0.9 1 calc GR . P A 1
H16B H 0.2701 0.4704 0.3715 0.077 Uiso 0.9 1 calc GR . P A 1
H16C H 0.2497 0.4362 0.2946 0.077 Uiso 0.9 1 calc GR . P A 1
C16A C 0.254(4) 0.440(3) 0.323(4) 0.052(8) Uani 0.1 1 d D U P A 2
H16D H 0.2040 0.4306 0.2748 0.079 Uiso 0.1 1 calc GR . P A 2
H16E H 0.2394 0.4709 0.3389 0.079 Uiso 0.1 1 calc GR . P A 2
H16F H 0.2509 0.4195 0.3698 0.079 Uiso 0.1 1 calc GR . P A 2
C17 C 0.3699(5) 0.3176(2) 0.2816(4) 0.0455(14) Uani 1 1 d . . . . .
H17A H 0.4343 0.3119 0.3206 0.055 Uiso 0.9 1 calc R . P A 1
H17B H 0.3643 0.2963 0.2345 0.055 Uiso 0.9 1 calc R . P A 1
H17C H 0.4137 0.3356 0.3250 0.055 Uiso 0.1 1 calc R . P A 2
H17D H 0.3965 0.2865 0.2914 0.055 Uiso 0.1 1 calc R . P A 2
C18 C 0.2820(5) 0.3129(2) 0.3242(4) 0.0567(18) Uani 1 1 d . . . . .
H18A H 0.2893 0.3341 0.3706 0.085 Uiso 1 1 calc GR . . . .
H18B H 0.2796 0.2820 0.3450 0.085 Uiso 1 1 calc GR . . . .
H18C H 0.2193 0.3194 0.2848 0.085 Uiso 1 1 calc GR . . . .
C19 C 0.5935(6) 0.2533(2) 0.2024(5) 0.0408(15) Uani 0.75 1 d D U P A 1
H19A H 0.6628 0.2622 0.2294 0.049 Uiso 0.75 1 calc R . P A 1
H19B H 0.5586 0.2410 0.2454 0.049 Uiso 0.75 1 calc R . P A 1
C19A C 0.5827(17) 0.2495(8) 0.1475(17) 0.047(5) Uani 0.25 1 d D U P A 2
H19C H 0.5258 0.2283 0.1301 0.056 Uiso 0.25 1 calc R . P A 2
H19D H 0.5854 0.2585 0.2059 0.056 Uiso 0.25 1 calc R . P A 2
C20 C 0.5978(7) 0.2188(3) 0.1388(5) 0.053(2) Uani 0.75 1 d D U P A 1
H20A H 0.5298 0.2138 0.1062 0.079 Uiso 0.75 1 calc GR . P A 1
H20B H 0.6238 0.1905 0.1656 0.079 Uiso 0.75 1 calc GR . P A 1
H20C H 0.6425 0.2291 0.1020 0.079 Uiso 0.75 1 calc GR . P A 1
C20A C 0.6821(15) 0.2294(8) 0.1348(14) 0.041(4) Uani 0.25 1 d D U P A 2
H20D H 0.6837 0.2286 0.0754 0.062 Uiso 0.25 1 calc GR . P A 2
H20E H 0.6889 0.1987 0.1572 0.062 Uiso 0.25 1 calc GR . P A 2
H20F H 0.7381 0.2480 0.1636 0.062 Uiso 0.25 1 calc GR . P A 2
C21 C 0.7481(7) 0.3045(3) 0.0700(6) 0.0509(19) Uani 0.6667 1 d D U P A 1
H21A H 0.7499 0.2817 0.0262 0.061 Uiso 0.6667 1 calc R . P A 1
H21B H 0.7703 0.2900 0.1248 0.061 Uiso 0.6667 1 calc R . P A 1
C21A C 0.7623(16) 0.3379(7) 0.0683(12) 0.054(4) Uani 0.3333 1 d D U P A 2
H21C H 0.7499 0.3054 0.0761 0.064 Uiso 0.3333 1 calc R . P A 2
H21D H 0.8164 0.3483 0.1140 0.064 Uiso 0.3333 1 calc R . P A 2
C22 C 0.8149(9) 0.3436(4) 0.0602(7) 0.063(3) Uani 0.6667 1 d D U P A 1
H22A H 0.7911 0.3579 0.0062 0.094 Uiso 0.6667 1 calc GR . P A 1
H22B H 0.8844 0.3330 0.0634 0.094 Uiso 0.6667 1 calc GR . P A 1
H22C H 0.8131 0.3656 0.1045 0.094 Uiso 0.6667 1 calc GR . P A 1
C22A C 0.791(3) 0.3461(12) -0.0138(16) 0.116(12) Uani 0.3333 1 d D U P A 2
H22D H 0.7464 0.3693 -0.0440 0.174 Uiso 0.3333 1 calc GR . P A 2
H22E H 0.7837 0.3180 -0.0460 0.174 Uiso 0.3333 1 calc GR . P A 2
H22F H 0.8611 0.3564 -0.0054 0.174 Uiso 0.3333 1 calc GR . P A 2
C31 C 0.9643(3) 0.30268(15) 0.4244(3) 0.0230(9) Uani 1 1 d . . . . .
C32 C 1.0591(4) 0.32651(17) 0.4361(3) 0.0299(11) Uani 1 1 d . . . . .
H32 H 1.1139 0.3203 0.4090 0.036 Uiso 1 1 calc R . . . .
C33 C 1.0559(4) 0.35919(18) 0.4925(3) 0.0318(11) Uani 1 1 d . . . . .
H33 H 1.1090 0.3796 0.5135 0.038 Uiso 1 1 calc R . . . .
C34 C 0.9589(3) 0.35789(16) 0.5153(3) 0.0249(10) Uani 1 1 d . . . . .
C35 C 0.9236(3) 0.38710(16) 0.5696(3) 0.0249(10) Uani 1 1 d . . . . .
C36 C 0.8256(4) 0.38861(15) 0.5837(3) 0.0253(10) Uani 1 1 d . . . . .
C37 C 0.7856(4) 0.42225(15) 0.6325(3) 0.0255(10) Uani 1 1 d . . . . .
H37 H 0.8232 0.4457 0.6638 0.031 Uiso 1 1 calc R . . . .
C38 C 0.6868(4) 0.41472(16) 0.6259(3) 0.0267(10) Uani 1 1 d . . . . .
H38 H 0.6413 0.4320 0.6509 0.032 Uiso 1 1 calc R . . . .
C39 C 0.6617(3) 0.37523(15) 0.5732(3) 0.0231(9) Uani 1 1 d . . . . .
C40 C 0.5663(3) 0.35564(15) 0.5538(3) 0.0228(9) Uani 1 1 d . . . . .
C41 C 0.5447(3) 0.31444(15) 0.5131(3) 0.0226(9) Uani 1 1 d . . . . .
C42 C 0.4508(3) 0.29040(16) 0.5026(3) 0.0264(10) Uani 1 1 d . . . . .
H42 H 0.3903 0.3009 0.5180 0.032 Uiso 1 1 calc R . . . .
C43 C 0.4635(4) 0.25042(17) 0.4672(3) 0.0277(10) Uani 1 1 d . . . . .
H43 H 0.4144 0.2271 0.4551 0.033 Uiso 1 1 calc R . . . .
C44 C 0.5650(3) 0.24909(15) 0.4508(3) 0.0217(9) Uani 1 1 d . . . . .
C45 C 0.6058(3) 0.21447(15) 0.4097(3) 0.0236(9) Uani 1 1 d . . . . .
C46 C 0.7003(3) 0.21590(15) 0.3879(3) 0.0225(9) Uani 1 1 d . . . . .
C47 C 0.7394(3) 0.18283(15) 0.3387(3) 0.0233(9) Uani 1 1 d . . . . .
H47 H 0.7071 0.1554 0.3188 0.028 Uiso 1 1 calc R . . . .
C48 C 0.8300(4) 0.19733(15) 0.3255(3) 0.0250(10) Uani 1 1 d . . . . .
H48 H 0.8724 0.1824 0.2940 0.030 Uiso 1 1 calc R . . . .
C49 C 0.8500(3) 0.23994(15) 0.3685(3) 0.0220(9) Uani 1 1 d . . . . .
C50 C 0.9400(3) 0.26473(16) 0.3751(3) 0.0220(9) Uani 1 1 d . . . . .
C51 C 1.0159(3) 0.24714(16) 0.3267(3) 0.0238(9) Uani 1 1 d . . . . .
C52 C 1.0204(4) 0.26419(19) 0.2496(3) 0.0320(11) Uani 1 1 d . . . . .
H52 H 0.9774 0.2884 0.2273 0.038 Uiso 1 1 calc R . . . .
C53 C 1.0884(4) 0.2459(2) 0.2045(3) 0.0387(13) Uani 1 1 d . . . . .
H53 H 1.0911 0.2577 0.1511 0.046 Uiso 1 1 calc R . . . .
C54 C 1.1515(4) 0.21106(19) 0.2364(4) 0.0405(13) Uani 1 1 d . . . . .
H54 H 1.1976 0.1987 0.2052 0.049 Uiso 1 1 calc R . . . .
C55 C 1.1476(4) 0.19434(19) 0.3128(4) 0.0461(15) Uani 1 1 d . . . . .
H55 H 1.1910 0.1702 0.3349 0.055 Uiso 1 1 calc R . . . .
C56 C 1.0802(4) 0.21231(18) 0.3591(3) 0.0362(12) Uani 1 1 d . . . . .
H56 H 1.0784 0.2007 0.4127 0.043 Uiso 1 1 calc R . . . .
C61 C 0.9959(3) 0.42143(16) 0.6152(3) 0.0267(10) Uani 1 1 d . . . . .
C62 C 0.9910(5) 0.46576(18) 0.5885(3) 0.0423(13) Uani 1 1 d . . . . .
H62 H 0.9446 0.4740 0.5396 0.051 Uiso 1 1 calc R . . . .
C63 C 1.0545(5) 0.4988(2) 0.6331(3) 0.0447(14) Uani 1 1 d . . . . .
H63 H 1.0508 0.5293 0.6147 0.054 Uiso 1 1 calc R . . . .
C64 C 1.1224(4) 0.48631(18) 0.7041(3) 0.0356(12) Uani 1 1 d . . . . .
H64 H 1.1668 0.5083 0.7335 0.043 Uiso 1 1 calc R . . . .
C65 C 1.1262(4) 0.44277(18) 0.7321(3) 0.0340(11) Uani 1 1 d . . . . .
H65 H 1.1714 0.4346 0.7817 0.041 Uiso 1 1 calc R . . . .
C66 C 1.0622(4) 0.40986(18) 0.6865(3) 0.0320(11) Uani 1 1 d . . . . .
H66 H 1.0652 0.3795 0.7054 0.038 Uiso 1 1 calc R . . . .
C71 C 0.4795(4) 0.38167(16) 0.5763(3) 0.0277(10) Uani 1 1 d . . . . .
C72 C 0.4587(4) 0.42453(17) 0.5413(3) 0.0331(11) Uani 1 1 d . . . . .
H72 H 0.5010 0.4368 0.5068 0.040 Uiso 1 1 calc R . . . .
C73 C 0.3766(4) 0.44919(19) 0.5564(3) 0.0396(13) Uani 1 1 d . . . . .
H73 H 0.3629 0.4782 0.5324 0.047 Uiso 1 1 calc R . . . .
C74 C 0.3155(4) 0.4315(2) 0.6063(3) 0.0421(13) Uani 1 1 d . . . . .
H74 H 0.2586 0.4482 0.6156 0.050 Uiso 1 1 calc R . . . .
C75 C 0.3357(4) 0.38987(19) 0.6428(3) 0.0374(12) Uani 1 1 d . . . . .
H75 H 0.2934 0.3782 0.6779 0.045 Uiso 1 1 calc R . . . .
C76 C 0.4186(4) 0.36464(18) 0.6284(3) 0.0328(11) Uani 1 1 d . . . . .
H76 H 0.4330 0.3360 0.6541 0.039 Uiso 1 1 calc R . . . .
C81 C 0.5410(3) 0.17381(16) 0.3860(3) 0.0254(10) Uani 1 1 d . . . . .
C82 C 0.4533(4) 0.17592(18) 0.3260(3) 0.0314(11) Uani 1 1 d . . . . .
H82 H 0.4341 0.2037 0.2984 0.038 Uiso 1 1 calc R . . . .
C83 C 0.3935(4) 0.1381(2) 0.3060(3) 0.0374(12) Uani 1 1 d . . . . .
H83 H 0.3337 0.1402 0.2649 0.045 Uiso 1 1 calc R . . . .
C84 C 0.4198(4) 0.0972(2) 0.3451(4) 0.0419(13) Uani 1 1 d . . . . .
H84 H 0.3786 0.0713 0.3308 0.050 Uiso 1 1 calc R . . . .
C85 C 0.5066(4) 0.09458(19) 0.4050(4) 0.0408(13) Uani 1 1 d . . . . .
H85 H 0.5248 0.0668 0.4328 0.049 Uiso 1 1 calc R . . . .
C86 C 0.5678(4) 0.13254(17) 0.4249(3) 0.0345(11) Uani 1 1 d . . . . .
H86 H 0.6282 0.1302 0.4654 0.041 Uiso 1 1 calc R . . . .
Cl1A Cl 1.0509(14) 0.3623(6) 0.1236(11) 0.097(5) Uani 0.15 1 d D U P C 2
Cl1S Cl 1.1004(2) 0.37874(10) 0.16142(19) 0.0865(8) Uani 0.85 1 d D . P D 1
Cl2S Cl 1.0531(2) 0.47102(9) 0.12730(17) 0.1064(8) Uani 1 1 d D . . . .
C1S C 1.0327(10) 0.4262(4) 0.1892(8) 0.082(3) Uani 0.7 1 d D U P D 1
H1SA H 0.9597 0.4192 0.1807 0.098 Uiso 0.7 1 calc R . P D 1
H1SB H 1.0568 0.4338 0.2484 0.098 Uiso 0.7 1 calc R . P D 1
C1SA C 1.013(2) 0.4163(5) 0.1344(19) 0.079(7) Uani 0.3 1 d D U P C 2
H1SC H 0.9968 0.4158 0.1908 0.094 Uiso 0.3 1 calc R . P C 2
H1SD H 0.9458 0.4168 0.0966 0.094 Uiso 0.3 1 calc R . P C 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 Cl3 2.3546(10) . ?
Ir1 N1 1.830(4) . ?
Ir1 N2 2.046(4) . ?
Ir1 N3 2.044(4) . ?
Ir1 N4 2.039(4) . ?
Ir1 N5 2.047(3) . ?
Ru1 Cl1 2.3337(12) . ?
Ru1 Cl2 2.3281(11) . ?
Ru1 O7 2.112(3) . ?
Ru1 O8 2.062(3) . ?
Ru1 O9 2.036(3) . ?
Ru1 N1 1.676(4) . ?
Co1 P0AA 2.13(3) . ?
Co1 P1 2.1444(14) . ?
Co1 P2 2.1701(19) . ?
Co1 P3 2.157(2) . ?
Co1 P8 1.97(2) . ?
Co1 C1 2.078(5) . ?
Co1 C2 2.078(5) . ?
Co1 C3 2.081(5) . ?
Co1 C4 2.083(5) . ?
Co1 C5 2.063(5) . ?
P0AA O5A 1.64(4) . ?
P0AA O6A 1.53(5) . ?
P0AA O9 1.66(2) . ?
P1 O1 1.614(4) . ?
P1 O1A 1.59(3) . ?
P1 O2 1.586(4) . ?
P1 O2A 1.83(3) . ?
P1 O7 1.504(3) . ?
P2 O3 1.597(4) . ?
P2 O4 1.588(4) . ?
P2 O8 1.497(4) . ?
P3 O5 1.578(5) . ?
P3 O6 1.587(4) . ?
P3 O9 1.500(4) . ?
P8 O3A 1.63(4) . ?
P8 O4A 1.54(3) . ?
P8 O8 1.73(2) . ?
O1 C11 1.443(6) . ?
O1A C11 1.469(19) . ?
O2 C13 1.449(6) . ?
O2A C13 1.435(18) . ?
O3 C15 1.457(7) . ?
O3A C15A 1.41(2) . ?
O4 C17 1.471(7) . ?
O4A C17 1.27(3) . ?
O5 C19 1.477(8) . ?
O5A C19A 1.51(2) . ?
O6 C21 1.485(10) . ?
O6A C21A 1.335(19) . ?
N2 C31 1.366(6) . ?
N2 C34 1.383(6) . ?
N3 C36 1.373(6) . ?
N3 C39 1.360(6) . ?
N4 C41 1.381(6) . ?
N4 C44 1.385(6) . ?
N5 C46 1.373(6) . ?
N5 C49 1.366(6) . ?
C1 C2 1.417(8) . ?
C1 C5 1.416(8) . ?
C2 C3 1.421(8) . ?
C3 C4 1.388(8) . ?
C4 C5 1.422(7) . ?
C11 C12 1.502(8) . ?
C13 C14 1.502(8) . ?
C15 C16 1.495(9) . ?
C15A C16A 1.51(2) . ?
C17 C18 1.494(9) . ?
C19 C20 1.470(10) . ?
C19A C20A 1.516(18) . ?
C21 C22 1.497(12) . ?
C21A C22A 1.492(17) . ?
C31 C32 1.440(6) . ?
C31 C50 1.387(6) . ?
C32 C33 1.345(7) . ?
C33 C34 1.428(6) . ?
C34 C35 1.390(6) . ?
C35 C36 1.386(7) . ?
C35 C61 1.505(6) . ?
C36 C37 1.445(6) . ?
C37 C38 1.334(7) . ?
C38 C39 1.455(6) . ?
C39 C40 1.390(7) . ?
C40 C41 1.395(6) . ?
C40 C71 1.505(6) . ?
C41 C42 1.434(6) . ?
C42 C43 1.345(7) . ?
C43 C44 1.444(6) . ?
C44 C45 1.396(6) . ?
C45 C46 1.388(6) . ?
C45 C81 1.494(6) . ?
C46 C47 1.433(6) . ?
C47 C48 1.351(7) . ?
C48 C49 1.445(6) . ?
C49 C50 1.404(6) . ?
C50 C51 1.502(6) . ?
C51 C52 1.375(7) . ?
C51 C56 1.386(7) . ?
C52 C53 1.393(7) . ?
C53 C54 1.377(8) . ?
C54 C55 1.360(8) . ?
C55 C56 1.396(7) . ?
C61 C62 1.382(7) . ?
C61 C66 1.373(7) . ?
C62 C63 1.409(7) . ?
C63 C64 1.388(8) . ?
C64 C65 1.367(8) . ?
C65 C66 1.417(7) . ?
C71 C72 1.399(7) . ?
C71 C76 1.390(7) . ?
C72 C73 1.387(7) . ?
C73 C74 1.372(8) . ?
C74 C75 1.376(8) . ?
C75 C76 1.402(7) . ?
C81 C82 1.389(7) . ?
C81 C86 1.394(7) . ?
C82 C83 1.383(7) . ?
C83 C84 1.384(8) . ?
C84 C85 1.379(8) . ?
C85 C86 1.396(7) . ?
Cl1A C1SA 1.701(17) . ?
Cl1S C1S 1.782(11) . ?
Cl2S C1S 1.725(10) . ?
Cl2S C1SA 1.721(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
N1 Ir1 Cl3 176.43(12) . . ?
N1 Ir1 N2 88.37(15) . . ?
N1 Ir1 N3 89.15(15) . . ?
N1 Ir1 N4 94.76(15) . . ?
N1 Ir1 N5 95.03(15) . . ?
N2 Ir1 Cl3 88.78(11) . . ?
N2 Ir1 N5 90.05(14) . . ?
N3 Ir1 Cl3 88.71(10) . . ?
N3 Ir1 N2 90.19(14) . . ?
N3 Ir1 N5 175.81(14) . . ?
N4 Ir1 Cl3 88.10(10) . . ?
N4 Ir1 N2 176.87(14) . . ?
N4 Ir1 N3 89.83(14) . . ?
N4 Ir1 N5 89.71(14) . . ?
N5 Ir1 Cl3 87.12(10) . . ?
Cl2 Ru1 Cl1 92.63(5) . . ?
O7 Ru1 Cl1 87.09(9) . . ?
O7 Ru1 Cl2 85.18(10) . . ?
O8 Ru1 Cl1 172.95(9) . . ?
O8 Ru1 Cl2 89.83(10) . . ?
O8 Ru1 O7 86.53(13) . . ?
O9 Ru1 Cl1 86.49(11) . . ?
O9 Ru1 Cl2 169.13(10) . . ?
O9 Ru1 O7 83.95(14) . . ?
O9 Ru1 O8 89.85(13) . . ?
N1 Ru1 Cl1 93.74(12) . . ?
N1 Ru1 Cl2 93.50(12) . . ?
N1 Ru1 O7 178.48(15) . . ?
N1 Ru1 O8 92.70(15) . . ?
N1 Ru1 O9 97.36(15) . . ?
P0AA Co1 P1 86.0(7) . . ?
P1 Co1 P2 87.62(7) . . ?
P1 Co1 P3 90.77(7) . . ?
P3 Co1 P2 91.62(8) . . ?
P8 Co1 P0AA 97.2(8) . . ?
P8 Co1 P1 100.2(6) . . ?
P8 Co1 C1 133.3(6) . . ?
P8 Co1 C2 95.4(6) . . ?
P8 Co1 C3 86.0(6) . . ?
P8 Co1 C4 114.2(6) . . ?
P8 Co1 C5 152.3(6) . . ?
C1 Co1 P0AA 128.9(6) . . ?
C1 Co1 P1 91.51(15) . . ?
C1 Co1 P2 128.86(18) . . ?
C1 Co1 P3 139.52(18) . . ?
C1 Co1 C2 39.9(2) . . ?
C1 Co1 C3 67.0(2) . . ?
C1 Co1 C4 67.0(2) . . ?
C2 Co1 P0AA 153.8(7) . . ?
C2 Co1 P1 114.21(17) . . ?
C2 Co1 P2 95.46(17) . . ?
C2 Co1 P3 154.24(17) . . ?
C2 Co1 C3 40.0(2) . . ?
C2 Co1 C4 66.5(2) . . ?
C3 Co1 P0AA 118.3(7) . . ?
C3 Co1 P1 154.15(18) . . ?
C3 Co1 P2 94.91(17) . . ?
C3 Co1 P3 114.81(18) . . ?
C3 Co1 C4 39.0(2) . . ?
C4 Co1 P0AA 87.5(7) . . ?
C4 Co1 P1 145.57(16) . . ?
C4 Co1 P2 126.79(17) . . ?
C4 Co1 P3 89.54(16) . . ?
C5 Co1 P0AA 92.2(6) . . ?
C5 Co1 P1 106.43(16) . . ?
C5 Co1 P2 160.69(17) . . ?
C5 Co1 P3 101.17(17) . . ?
C5 Co1 C1 40.0(2) . . ?
C5 Co1 C2 66.9(2) . . ?
C5 Co1 C3 66.7(2) . . ?
C5 Co1 C4 40.1(2) . . ?
O5A P0AA Co1 114.6(18) . . ?
O5A P0AA O9 110.3(18) . . ?
O6A P0AA Co1 105.7(18) . . ?
O6A P0AA O5A 111(3) . . ?
O6A P0AA O9 99(2) . . ?
O9 P0AA Co1 115.2(14) . . ?
O1 P1 Co1 106.78(14) . . ?
O1A P1 Co1 121.7(13) . . ?
O1A P1 O2A 99.7(17) . . ?
O2 P1 Co1 113.78(15) . . ?
O2 P1 O1 101.3(2) . . ?
O2A P1 Co1 94.5(6) . . ?
O7 P1 Co1 117.60(13) . . ?
O7 P1 O1 108.1(2) . . ?
O7 P1 O1A 115.3(10) . . ?
O7 P1 O2 107.89(19) . . ?
O7 P1 O2A 99.3(9) . . ?
O3 P2 Co1 106.85(15) . . ?
O4 P2 Co1 114.98(17) . . ?
O4 P2 O3 99.3(2) . . ?
O8 P2 Co1 119.36(16) . . ?
O8 P2 O3 108.8(2) . . ?
O8 P2 O4 105.6(2) . . ?
O5 P3 Co1 105.84(19) . . ?
O5 P3 O6 106.3(3) . . ?
O6 P3 Co1 110.33(19) . . ?
O9 P3 Co1 121.74(18) . . ?
O9 P3 O5 106.6(3) . . ?
O9 P3 O6 105.1(2) . . ?
O3A P8 Co1 116.7(18) . . ?
O3A P8 O8 104.9(17) . . ?
O4A P8 Co1 109.5(15) . . ?
O4A P8 O3A 102(2) . . ?
O4A P8 O8 102.3(15) . . ?
O8 P8 Co1 118.9(12) . . ?
C11 O1 P1 118.1(3) . . ?
C11 O1A P1 118(2) . . ?
C13 O2 P1 123.9(3) . . ?
C13 O2A P1 109.9(18) . . ?
C15 O3 P2 120.0(4) . . ?
C15A O3A P8 128(4) . . ?
C17 O4 P2 123.4(4) . . ?
C17 O4A P8 117(2) . . ?
C19 O5 P3 120.9(4) . . ?
C19A O5A P0AA 126(3) . . ?
C21 O6 P3 123.3(5) . . ?
C21A O6A P0AA 114(3) . . ?
P1 O7 Ru1 133.6(2) . . ?
P2 O8 Ru1 130.1(2) . . ?
P8 O8 Ru1 128.4(8) . . ?
P0AA O9 Ru1 132.6(9) . . ?
P3 O9 Ru1 128.9(2) . . ?
Ru1 N1 Ir1 171.4(2) . . ?
C31 N2 Ir1 125.7(3) . . ?
C31 N2 C34 108.0(4) . . ?
C34 N2 Ir1 126.0(3) . . ?
C36 N3 Ir1 125.8(3) . . ?
C39 N3 Ir1 125.5(3) . . ?
C39 N3 C36 108.6(4) . . ?
C41 N4 Ir1 126.3(3) . . ?
C41 N4 C44 107.5(4) . . ?
C44 N4 Ir1 126.2(3) . . ?
C46 N5 Ir1 126.3(3) . . ?
C49 N5 Ir1 125.3(3) . . ?
C49 N5 C46 108.4(4) . . ?
C2 C1 Co1 70.1(3) . . ?
C5 C1 Co1 69.4(3) . . ?
C5 C1 C2 107.4(5) . . ?
C1 C2 Co1 70.1(3) . . ?
C1 C2 C3 107.9(5) . . ?
C3 C2 Co1 70.1(3) . . ?
C2 C3 Co1 69.9(3) . . ?
C4 C3 Co1 70.6(3) . . ?
C4 C3 C2 108.5(5) . . ?
C3 C4 Co1 70.5(3) . . ?
C3 C4 C5 108.2(5) . . ?
C5 C4 Co1 69.2(3) . . ?
C1 C5 Co1 70.6(3) . . ?
C1 C5 C4 108.0(5) . . ?
C4 C5 Co1 70.7(3) . . ?
O1 C11 C12 107.0(5) . . ?
O1A C11 C12 115.2(15) . . ?
O2 C13 C14 110.0(4) . . ?
O2A C13 C14 93.7(14) . . ?
O3 C15 C16 109.8(5) . . ?
O3A C15A C16A 107(5) . . ?
O4 C17 C18 104.2(5) . . ?
O4A C17 C18 155.6(14) . . ?
C20 C19 O5 108.5(6) . . ?
O5A C19A C20A 101(2) . . ?
O6 C21 C22 106.2(8) . . ?
O6A C21A C22A 105(3) . . ?
N2 C31 C32 108.3(4) . . ?
N2 C31 C50 126.2(4) . . ?
C50 C31 C32 125.4(4) . . ?
C33 C32 C31 107.4(4) . . ?
C32 C33 C34 108.2(4) . . ?
N2 C34 C33 107.9(4) . . ?
N2 C34 C35 125.6(4) . . ?
C35 C34 C33 126.4(4) . . ?
C34 C35 C61 118.1(4) . . ?
C36 C35 C34 125.6(4) . . ?
C36 C35 C61 116.3(4) . . ?
N3 C36 C35 126.5(4) . . ?
N3 C36 C37 107.7(4) . . ?
C35 C36 C37 125.7(4) . . ?
C38 C37 C36 108.2(4) . . ?
C37 C38 C39 107.4(4) . . ?
N3 C39 C38 108.1(4) . . ?
N3 C39 C40 127.0(4) . . ?
C40 C39 C38 124.9(4) . . ?
C39 C40 C41 125.0(4) . . ?
C39 C40 C71 117.3(4) . . ?
C41 C40 C71 117.7(4) . . ?
N4 C41 C40 125.1(4) . . ?
N4 C41 C42 108.7(4) . . ?
C40 C41 C42 126.2(4) . . ?
C43 C42 C41 107.8(4) . . ?
C42 C43 C44 108.0(4) . . ?
N4 C44 C43 108.0(4) . . ?
N4 C44 C45 126.2(4) . . ?
C45 C44 C43 125.8(4) . . ?
C44 C45 C81 116.9(4) . . ?
C46 C45 C44 124.6(4) . . ?
C46 C45 C81 118.4(4) . . ?
N5 C46 C45 126.5(4) . . ?
N5 C46 C47 107.9(4) . . ?
C45 C46 C47 125.5(4) . . ?
C48 C47 C46 108.4(4) . . ?
C47 C48 C49 106.8(4) . . ?
N5 C49 C48 108.5(4) . . ?
N5 C49 C50 126.5(4) . . ?
C50 C49 C48 124.9(4) . . ?
C31 C50 C49 125.0(4) . . ?
C31 C50 C51 118.7(4) . . ?
C49 C50 C51 116.3(4) . . ?
C52 C51 C50 120.9(4) . . ?
C52 C51 C56 119.4(4) . . ?
C56 C51 C50 119.6(4) . . ?
C51 C52 C53 119.8(5) . . ?
C54 C53 C52 120.7(5) . . ?
C55 C54 C53 119.6(5) . . ?
C54 C55 C56 120.5(5) . . ?
C51 C56 C55 120.0(5) . . ?
C62 C61 C35 119.7(4) . . ?
C66 C61 C35 120.6(4) . . ?
C66 C61 C62 119.5(5) . . ?
C61 C62 C63 120.4(5) . . ?
C64 C63 C62 119.3(5) . . ?
C65 C64 C63 120.7(5) . . ?
C64 C65 C66 119.4(5) . . ?
C61 C66 C65 120.7(5) . . ?
C72 C71 C40 117.9(4) . . ?
C76 C71 C40 122.9(4) . . ?
C76 C71 C72 119.1(4) . . ?
C73 C72 C71 120.5(5) . . ?
C74 C73 C72 119.8(5) . . ?
C73 C74 C75 120.7(5) . . ?
C74 C75 C76 120.1(5) . . ?
C71 C76 C75 119.7(5) . . ?
C82 C81 C45 121.7(4) . . ?
C82 C81 C86 118.4(5) . . ?
C86 C81 C45 119.9(4) . . ?
C83 C82 C81 120.7(5) . . ?
C82 C83 C84 120.9(5) . . ?
C85 C84 C83 119.1(5) . . ?
C84 C85 C86 120.4(5) . . ?
C81 C86 C85 120.5(5) . . ?
Cl2S C1S Cl1S 108.0(6) . . ?
Cl1A C1SA Cl2S 140.5(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_benson57molt
_database_code_depnum_ccdc_archive 'CCDC 1856296'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_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         'C70 H48 Ir N4 P, C3 H6 O0.75'
_chemical_formula_sum            'C73 H54 Ir N4 O0.75 P'
_chemical_formula_weight         1222.37
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.8221(4)
_cell_length_b                   21.8692(4)
_cell_length_c                   25.5085(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11057.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11013
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.7090
_cell_measurement_theta_min      3.4690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            62021
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -41.00   48.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574  -57.0000  -90.0000 89
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0172284000
_diffrn_orient_matrix_UB_12      -0.0281648000
_diffrn_orient_matrix_UB_13      -0.0032912000
_diffrn_orient_matrix_UB_21      0.0283093000
_diffrn_orient_matrix_UB_22      -0.0120954000
_diffrn_orient_matrix_UB_23      -0.0134982000
_diffrn_orient_matrix_UB_31      0.0135104000
_diffrn_orient_matrix_UB_32      -0.0106568000
_diffrn_orient_matrix_UB_33      0.0240647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6864
_reflns_number_total             10817
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         2.250
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10817
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.000
_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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1186
_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
2. Rigid bond restraints
 Ir1, C1, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Ir1 \\sim C1 \\sim C2 \\sim C3: within 1.2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O1A, C2A, C3S, C4A, C5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1S, C2S, C3S, C4S, C5S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O1A(0.25) O1S(0.5) C2A(0.25) H2AA(0.25) H2AB(0.25) C2S(0.5)
 H2SA(0.5) H2SB(0.5) C3S(0.75) H3SA(0.5) H3SB(0.5) H3SC(0.25) H3SD(0.25)
 C4A(0.25) H4AA(0.25) H4AB(0.25) C4S(0.5) H4SA(0.5) H4SB(0.5) C5A(0.25)
 H5AA(0.25) H5AB(0.25) C5S(0.5) H5SA(0.5) H5SB(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C3S(H3SC,H3SD), C4A(H4AA,
 H4AB), C4S(H4SA,H4SB), C5A(H5AA,H5AB), C5S(H5SA,H5SB)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17),
 C18(H18), C22(H22), C23(H23), C27(H27), C28(H28), C32(H32), 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), C92(H92), C93(H93), C94(H94),
  C95(H95), C96(H96)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.44389(2) 0.39318(2) 0.22407(2) 0.02864(9) Uani 1 1 d . U . . .
P1 P 0.51511(8) 0.47120(7) 0.18208(6) 0.0353(4) Uani 1 1 d . . . . .
N1 N 0.3787(2) 0.4575(2) 0.25250(18) 0.0323(11) Uani 1 1 d . . . . .
N2 N 0.4975(2) 0.3956(2) 0.29323(17) 0.0300(11) Uani 1 1 d . . . . .
N3 N 0.5056(2) 0.32432(19) 0.19658(18) 0.0303(11) Uani 1 1 d . . . . .
N4 N 0.3863(2) 0.3862(2) 0.15826(18) 0.0315(11) Uani 1 1 d . . . . .
C1 C 0.3853(3) 0.3269(2) 0.26123(19) 0.0238(12) Uani 1 1 d . U . . .
C2 C 0.3662(3) 0.2921(3) 0.2887(3) 0.0420(15) Uani 1 1 d . U . . .
C3 C 0.3397(4) 0.2428(3) 0.3224(3) 0.0489(17) Uani 1 1 d . U . . .
C4 C 0.3830(4) 0.2131(3) 0.3573(3) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.4285 0.2260 0.3603 0.075 Uiso 1 1 calc R . . . .
C5 C 0.3594(5) 0.1641(3) 0.3881(3) 0.076(2) Uani 1 1 d . . . . .
H5 H 0.3892 0.1440 0.4117 0.091 Uiso 1 1 calc R . . . .
C6 C 0.2932(5) 0.1452(4) 0.3840(4) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.2779 0.1117 0.4045 0.099 Uiso 1 1 calc R . . . .
C7 C 0.2493(4) 0.1740(3) 0.3510(4) 0.077(3) Uani 1 1 d . . . . .
H7 H 0.2036 0.1612 0.3486 0.092 Uiso 1 1 calc R . . . .
C8 C 0.2730(4) 0.2223(3) 0.3208(3) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.2424 0.2424 0.2979 0.077 Uiso 1 1 calc R . . . .
C11 C 0.3264(3) 0.4837(2) 0.2256(2) 0.0259(12) Uani 1 1 d . . . . .
C12 C 0.2952(3) 0.5286(3) 0.2585(2) 0.0344(14) Uani 1 1 d . . . . .
H12 H 0.2585 0.5542 0.2490 0.041 Uiso 1 1 calc R . . . .
C13 C 0.3271(3) 0.5284(3) 0.3051(2) 0.0373(15) Uani 1 1 d . . . . .
H13 H 0.3170 0.5535 0.3345 0.045 Uiso 1 1 calc R . . . .
C14 C 0.3792(3) 0.4829(3) 0.3018(2) 0.0322(14) Uani 1 1 d . . . . .
C15 C 0.4257(3) 0.4707(3) 0.3414(2) 0.0353(15) Uani 1 1 d . . . . .
C16 C 0.4791(3) 0.4289(3) 0.3367(2) 0.0340(14) Uani 1 1 d . . . . .
C17 C 0.5235(3) 0.4111(3) 0.3795(2) 0.0397(15) Uani 1 1 d . . . . .
H17 H 0.5235 0.4273 0.4141 0.048 Uiso 1 1 calc R . . . .
C18 C 0.5642(3) 0.3675(3) 0.3609(2) 0.0408(16) Uani 1 1 d . . . . .
H18 H 0.5983 0.3472 0.3804 0.049 Uiso 1 1 calc R . . . .
C19 C 0.5484(3) 0.3562(3) 0.3073(2) 0.0315(14) Uani 1 1 d . . . . .
C20 C 0.5757(3) 0.3120(2) 0.2755(2) 0.0305(14) Uani 1 1 d . . . . .
C21 C 0.5584(3) 0.2987(2) 0.2243(2) 0.0296(14) Uani 1 1 d . . . . .
C22 C 0.5893(3) 0.2542(3) 0.1904(2) 0.0401(15) Uani 1 1 d . . . . .
H22 H 0.6276 0.2300 0.1988 0.048 Uiso 1 1 calc R . . . .
C23 C 0.5551(3) 0.2525(3) 0.1449(2) 0.0363(15) Uani 1 1 d . . . . .
H23 H 0.5648 0.2271 0.1156 0.044 Uiso 1 1 calc R . . . .
C24 C 0.5007(3) 0.2968(2) 0.1490(2) 0.0348(15) Uani 1 1 d . . . . .
C25 C 0.4504(3) 0.3047(3) 0.1121(2) 0.0323(14) Uani 1 1 d . . . . .
C26 C 0.3961(3) 0.3449(3) 0.1177(2) 0.0349(14) Uani 1 1 d . . . . .
C27 C 0.3437(3) 0.3536(3) 0.0788(2) 0.0413(16) Uani 1 1 d . . . . .
H27 H 0.3382 0.3313 0.0472 0.050 Uiso 1 1 calc R . . . .
C28 C 0.3040(3) 0.3999(2) 0.0964(2) 0.0358(15) Uani 1 1 d . . . . .
H28 H 0.2652 0.4159 0.0794 0.043 Uiso 1 1 calc R . . . .
C29 C 0.3315(3) 0.4198(3) 0.1450(2) 0.0323(14) Uani 1 1 d . . . . .
C30 C 0.3047(3) 0.4678(2) 0.1750(2) 0.0311(13) Uani 1 1 d . . . . .
C31 C 0.2459(3) 0.5033(2) 0.1522(2) 0.0301(13) Uani 1 1 d . . . . .
C32 C 0.1821(3) 0.4961(3) 0.1707(2) 0.0410(15) Uani 1 1 d . . . . .
H32 H 0.1741 0.4692 0.1992 0.049 Uiso 1 1 calc R . . . .
C33 C 0.1285(3) 0.5274(3) 0.1487(2) 0.0421(16) Uani 1 1 d . . . . .
H33 H 0.0842 0.5228 0.1624 0.051 Uiso 1 1 calc R . . . .
C34 C 0.1404(3) 0.5655(3) 0.1063(3) 0.0447(17) Uani 1 1 d . . . . .
H34 H 0.1041 0.5871 0.0904 0.054 Uiso 1 1 calc R . . . .
C35 C 0.2044(4) 0.5721(3) 0.0873(3) 0.0480(17) Uani 1 1 d . . . . .
H35 H 0.2122 0.5984 0.0583 0.058 Uiso 1 1 calc R . . . .
C36 C 0.2576(3) 0.5414(3) 0.1095(2) 0.0423(16) Uani 1 1 d . . . . .
H36 H 0.3018 0.5461 0.0958 0.051 Uiso 1 1 calc R . . . .
C41 C 0.4173(3) 0.5030(3) 0.3922(2) 0.0437(16) Uani 1 1 d . . . . .
C42 C 0.3785(5) 0.4809(4) 0.4306(3) 0.095(3) Uani 1 1 d . . . . .
H42 H 0.3565 0.4427 0.4259 0.114 Uiso 1 1 calc R . . . .
C43 C 0.3694(6) 0.5135(5) 0.4782(3) 0.113(4) Uani 1 1 d . . . . .
H43 H 0.3424 0.4964 0.5052 0.136 Uiso 1 1 calc R . . . .
C44 C 0.3987(5) 0.5689(4) 0.4855(3) 0.076(3) Uani 1 1 d . . . . .
H44 H 0.3920 0.5917 0.5167 0.091 Uiso 1 1 calc R . . . .
C45 C 0.4380(4) 0.5902(4) 0.4463(4) 0.080(3) Uani 1 1 d . . . . .
H45 H 0.4598 0.6286 0.4507 0.096 Uiso 1 1 calc R . . . .
C46 C 0.4480(4) 0.5588(4) 0.4004(3) 0.061(2) Uani 1 1 d . . . . .
H46 H 0.4762 0.5757 0.3740 0.073 Uiso 1 1 calc R . . . .
C51 C 0.6335(3) 0.2743(3) 0.2977(2) 0.0365(15) Uani 1 1 d . . . . .
C52 C 0.6246(3) 0.2111(3) 0.3064(3) 0.0463(17) Uani 1 1 d . . . . .
H52 H 0.5814 0.1931 0.3012 0.056 Uiso 1 1 calc R . . . .
C53 C 0.6780(3) 0.1753(3) 0.3223(3) 0.0495(17) Uani 1 1 d . . . . .
H53 H 0.6715 0.1329 0.3287 0.059 Uiso 1 1 calc R . . . .
C54 C 0.7401(4) 0.2008(3) 0.3289(3) 0.0511(18) Uani 1 1 d . . . . .
H54 H 0.7771 0.1754 0.3385 0.061 Uiso 1 1 calc R . . . .
C55 C 0.7506(3) 0.2621(3) 0.3222(2) 0.0491(18) Uani 1 1 d . . . . .
H55 H 0.7939 0.2794 0.3280 0.059 Uiso 1 1 calc R . . . .
C56 C 0.6966(3) 0.2989(3) 0.3067(2) 0.0477(17) Uani 1 1 d . . . . .
H56 H 0.7034 0.3416 0.3022 0.057 Uiso 1 1 calc R . . . .
C61 C 0.4519(3) 0.2670(3) 0.0630(2) 0.0352(15) Uani 1 1 d . . . . .
C62 C 0.4105(4) 0.2174(3) 0.0565(3) 0.057(2) Uani 1 1 d . . . . .
H62 H 0.3815 0.2054 0.0843 0.068 Uiso 1 1 calc R . . . .
C63 C 0.4100(4) 0.1846(3) 0.0104(3) 0.066(2) Uani 1 1 d . . . . .
H63 H 0.3811 0.1501 0.0075 0.079 Uiso 1 1 calc R . . . .
C64 C 0.4490(4) 0.2000(3) -0.0304(3) 0.0500(18) Uani 1 1 d . . . . .
H64 H 0.4474 0.1778 -0.0624 0.060 Uiso 1 1 calc R . . . .
C65 C 0.4911(4) 0.2486(4) -0.0244(3) 0.076(3) Uani 1 1 d . . . . .
H65 H 0.5199 0.2602 -0.0525 0.091 Uiso 1 1 calc R . . . .
C66 C 0.4928(4) 0.2817(3) 0.0222(3) 0.075(3) Uani 1 1 d . . . . .
H66 H 0.5230 0.3152 0.0255 0.090 Uiso 1 1 calc R . . . .
C71 C 0.4794(3) 0.5084(3) 0.1237(2) 0.0417(16) Uani 1 1 d . . . . .
C72 C 0.4614(3) 0.4721(3) 0.0807(2) 0.0450(17) Uani 1 1 d . . . . .
H72 H 0.4694 0.4293 0.0817 0.054 Uiso 1 1 calc R . . . .
C73 C 0.4321(3) 0.4981(3) 0.0368(2) 0.0503(19) Uani 1 1 d . . . . .
H73 H 0.4208 0.4730 0.0078 0.060 Uiso 1 1 calc R . . . .
C74 C 0.4191(3) 0.5594(4) 0.0347(3) 0.0541(19) Uani 1 1 d . . . . .
H74 H 0.3969 0.5767 0.0052 0.065 Uiso 1 1 calc R . . . .
C75 C 0.4388(4) 0.5953(3) 0.0760(3) 0.059(2) Uani 1 1 d . . . . .
H75 H 0.4326 0.6383 0.0739 0.070 Uiso 1 1 calc R . . . .
C76 C 0.4676(3) 0.5704(3) 0.1208(3) 0.0473(17) Uani 1 1 d . . . . .
H76 H 0.4791 0.5961 0.1495 0.057 Uiso 1 1 calc R . . . .
C81 C 0.5396(3) 0.5387(3) 0.2209(2) 0.0367(15) Uani 1 1 d . . . . .
C82 C 0.4899(4) 0.5700(3) 0.2469(3) 0.0489(17) Uani 1 1 d . . . . .
H82 H 0.4453 0.5540 0.2475 0.059 Uiso 1 1 calc R . . . .
C83 C 0.5040(4) 0.6254(3) 0.2728(3) 0.0531(19) Uani 1 1 d . . . . .
H83 H 0.4690 0.6467 0.2906 0.064 Uiso 1 1 calc R . . . .
C84 C 0.5680(4) 0.6484(3) 0.2724(3) 0.0500(19) Uani 1 1 d . . . . .
H84 H 0.5782 0.6855 0.2900 0.060 Uiso 1 1 calc R . . . .
C85 C 0.6178(4) 0.6165(3) 0.2457(3) 0.0514(18) Uani 1 1 d . . . . .
H85 H 0.6624 0.6324 0.2449 0.062 Uiso 1 1 calc R . . . .
C86 C 0.6041(4) 0.5624(3) 0.2204(2) 0.0437(16) Uani 1 1 d . . . . .
H86 H 0.6392 0.5413 0.2026 0.052 Uiso 1 1 calc R . . . .
C91 C 0.5980(3) 0.4434(3) 0.1591(2) 0.0433(16) Uani 1 1 d . . . . .
C92 C 0.6392(3) 0.4158(2) 0.1948(3) 0.0398(16) Uani 1 1 d . . . . .
H92 H 0.6226 0.4095 0.2293 0.048 Uiso 1 1 calc R . . . .
C93 C 0.7043(3) 0.3965(3) 0.1830(3) 0.0457(17) Uani 1 1 d . . . . .
H93 H 0.7326 0.3794 0.2093 0.055 Uiso 1 1 calc R . . . .
C94 C 0.7258(5) 0.4028(5) 0.1338(4) 0.099(3) Uani 1 1 d . . . . .
H94 H 0.7690 0.3876 0.1244 0.119 Uiso 1 1 calc R . . . .
C95 C 0.6868(5) 0.4308(6) 0.0968(3) 0.121(4) Uani 1 1 d . . . . .
H95 H 0.7038 0.4363 0.0623 0.145 Uiso 1 1 calc R . . . .
C96 C 0.6222(4) 0.4512(5) 0.1093(3) 0.090(3) Uani 1 1 d . . . . .
H96 H 0.5951 0.4705 0.0834 0.108 Uiso 1 1 calc R . . . .
O1A O 0.6948(14) 0.3244(12) 0.0028(11) 0.078(5) Uani 0.25 1 d . U P A 2
O1S O 0.7364(6) 0.3167(6) 0.0068(5) 0.074(3) Uani 0.5 1 d . U P A 1
C2A C 0.724(2) 0.2837(16) -0.0356(15) 0.077(5) Uani 0.25 1 d . U P A 2
H2AA H 0.7244 0.3031 -0.0707 0.092 Uiso 0.25 1 calc R . P A 2
H2AB H 0.7703 0.2722 -0.0259 0.092 Uiso 0.25 1 calc R . P A 2
C2S C 0.6834(11) 0.3007(9) -0.0276(9) 0.084(4) Uani 0.5 1 d . U P A 1
H2SA H 0.6898 0.3215 -0.0617 0.100 Uiso 0.5 1 calc R . P A 1
H2SB H 0.6397 0.3140 -0.0127 0.100 Uiso 0.5 1 calc R . P A 1
C3S C 0.6830(6) 0.2348(5) -0.0353(4) 0.074(2) Uani 0.75 1 d . U P . .
H3SA H 0.7131 0.2224 -0.0644 0.089 Uiso 0.5 1 calc R . P A 1
H3SB H 0.6368 0.2193 -0.0421 0.089 Uiso 0.5 1 calc R . P A 1
H3SC H 0.7065 0.1975 -0.0477 0.089 Uiso 0.25 1 calc R . P A 2
H3SD H 0.6419 0.2415 -0.0566 0.089 Uiso 0.25 1 calc R . P A 2
C4A C 0.6678(19) 0.2317(16) 0.0201(13) 0.076(5) Uani 0.25 1 d . U P A 2
H4AA H 0.6954 0.1993 0.0365 0.091 Uiso 0.25 1 calc R . P A 2
H4AB H 0.6197 0.2208 0.0248 0.091 Uiso 0.25 1 calc R . P A 2
C4S C 0.7094(7) 0.2131(7) 0.0169(6) 0.061(3) Uani 0.5 1 d . U P A 1
H4SA H 0.6724 0.1961 0.0387 0.073 Uiso 0.5 1 calc R . P A 1
H4SB H 0.7444 0.1813 0.0122 0.073 Uiso 0.5 1 calc R . P A 1
C5A C 0.6813(19) 0.2905(15) 0.0466(13) 0.078(6) Uani 0.25 1 d . U P A 2
H5AA H 0.6415 0.3059 0.0659 0.094 Uiso 0.25 1 calc R . P A 2
H5AB H 0.7206 0.2881 0.0705 0.094 Uiso 0.25 1 calc R . P A 2
C5S C 0.7384(8) 0.2689(7) 0.0416(6) 0.068(3) Uani 0.5 1 d . U P A 1
H5SA H 0.7124 0.2795 0.0735 0.082 Uiso 0.5 1 calc R . P A 1
H5SB H 0.7857 0.2610 0.0521 0.082 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 P1 2.4600(16) . ?
Ir1 N1 2.044(4) . ?
Ir1 N2 2.060(4) . ?
Ir1 N3 2.063(4) . ?
Ir1 N4 2.036(4) . ?
Ir1 C1 2.085(6) . ?
P1 C71 1.839(6) . ?
P1 C81 1.842(6) . ?
P1 C91 1.847(7) . ?
N1 C11 1.367(7) . ?
N1 C14 1.374(7) . ?
N2 C16 1.377(7) . ?
N2 C19 1.374(7) . ?
N3 C21 1.382(7) . ?
N3 C24 1.359(7) . ?
N4 C26 1.387(7) . ?
N4 C29 1.354(7) . ?
C1 C2 1.103(7) . ?
C2 C3 1.475(9) . ?
C3 C4 1.397(9) . ?
C3 C8 1.395(9) . ?
C4 C5 1.408(9) . ?
C5 C6 1.381(11) . ?
C6 C7 1.365(11) . ?
C7 C8 1.390(9) . ?
C11 C12 1.433(7) . ?
C11 C30 1.405(7) . ?
C12 C13 1.347(8) . ?
C13 C14 1.437(8) . ?
C14 C15 1.393(8) . ?
C15 C16 1.404(8) . ?
C15 C41 1.487(8) . ?
C16 C17 1.455(8) . ?
C17 C18 1.336(8) . ?
C18 C19 1.425(8) . ?
C19 C20 1.374(8) . ?
C20 C21 1.381(7) . ?
C20 C51 1.521(8) . ?
C21 C22 1.437(8) . ?
C22 C23 1.344(8) . ?
C23 C24 1.454(8) . ?
C24 C25 1.380(8) . ?
C25 C26 1.397(7) . ?
C25 C61 1.501(8) . ?
C26 C27 1.448(8) . ?
C27 C28 1.358(8) . ?
C28 C29 1.424(7) . ?
C29 C30 1.403(7) . ?
C30 C31 1.515(7) . ?
C31 C32 1.360(8) . ?
C31 C36 1.390(8) . ?
C32 C33 1.381(8) . ?
C33 C34 1.387(8) . ?
C34 C35 1.364(8) . ?
C35 C36 1.372(8) . ?
C41 C42 1.335(9) . ?
C41 C46 1.379(9) . ?
C42 C43 1.420(11) . ?
C43 C44 1.357(12) . ?
C44 C45 1.350(12) . ?
C45 C46 1.371(10) . ?
C51 C52 1.411(8) . ?
C51 C56 1.381(8) . ?
C52 C53 1.379(8) . ?
C53 C54 1.363(9) . ?
C54 C55 1.367(8) . ?
C55 C56 1.396(8) . ?
C61 C62 1.371(8) . ?
C61 C66 1.357(9) . ?
C62 C63 1.376(8) . ?
C63 C64 1.341(9) . ?
C64 C65 1.360(9) . ?
C65 C66 1.392(9) . ?
C71 C72 1.399(8) . ?
C71 C76 1.377(8) . ?
C72 C73 1.384(8) . ?
C73 C74 1.365(9) . ?
C74 C75 1.371(10) . ?
C75 C76 1.390(9) . ?
C81 C82 1.371(9) . ?
C81 C86 1.380(9) . ?
C82 C83 1.407(9) . ?
C83 C84 1.364(9) . ?
C84 C85 1.388(9) . ?
C85 C86 1.374(8) . ?
C91 C92 1.362(8) . ?
C91 C96 1.370(9) . ?
C92 C93 1.392(8) . ?
C93 C94 1.333(10) . ?
C94 C95 1.365(12) . ?
C95 C96 1.393(11) . ?
O1A C2A 1.44(4) . ?
O1A C5A 1.37(4) . ?
O1S C2S 1.41(2) . ?
O1S C5S 1.372(17) . ?
C2A C3S 1.34(4) . ?
C2S C3S 1.46(2) . ?
C3S C4A 1.45(3) . ?
C3S C4S 1.508(17) . ?
C4A C5A 1.48(4) . ?
C4S C5S 1.49(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
N1 Ir1 P1 92.29(13) . . ?
N1 Ir1 N2 90.28(18) . . ?
N1 Ir1 N3 176.60(18) . . ?
N1 Ir1 C1 87.96(19) . . ?
N2 Ir1 P1 93.39(12) . . ?
N2 Ir1 N3 90.22(18) . . ?
N2 Ir1 C1 85.17(18) . . ?
N3 Ir1 P1 91.04(13) . . ?
N3 Ir1 C1 88.73(18) . . ?
N4 Ir1 P1 90.86(13) . . ?
N4 Ir1 N1 89.40(18) . . ?
N4 Ir1 N2 175.75(18) . . ?
N4 Ir1 N3 89.85(18) . . ?
N4 Ir1 C1 90.58(19) . . ?
C1 Ir1 P1 178.55(15) . . ?
C71 P1 Ir1 116.0(2) . . ?
C71 P1 C81 100.5(3) . . ?
C71 P1 C91 103.4(3) . . ?
C81 P1 Ir1 118.2(2) . . ?
C81 P1 C91 101.5(3) . . ?
C91 P1 Ir1 114.8(2) . . ?
C11 N1 Ir1 126.1(4) . . ?
C11 N1 C14 107.2(4) . . ?
C14 N1 Ir1 126.7(4) . . ?
C16 N2 Ir1 124.5(4) . . ?
C19 N2 Ir1 125.9(4) . . ?
C19 N2 C16 108.4(5) . . ?
C21 N3 Ir1 124.9(4) . . ?
C24 N3 Ir1 125.8(4) . . ?
C24 N3 C21 109.3(5) . . ?
C26 N4 Ir1 125.8(4) . . ?
C29 N4 Ir1 127.9(4) . . ?
C29 N4 C26 106.2(4) . . ?
C2 C1 Ir1 163.8(5) . . ?
C1 C2 C3 176.0(7) . . ?
C4 C3 C2 119.5(7) . . ?
C8 C3 C2 123.7(6) . . ?
C8 C3 C4 116.8(7) . . ?
C3 C4 C5 120.4(8) . . ?
C6 C5 C4 120.1(8) . . ?
C7 C6 C5 120.9(8) . . ?
C6 C7 C8 118.6(8) . . ?
C7 C8 C3 123.2(7) . . ?
N1 C11 C12 108.6(5) . . ?
N1 C11 C30 126.2(5) . . ?
C30 C11 C12 125.1(5) . . ?
C13 C12 C11 108.2(5) . . ?
C12 C13 C14 106.7(5) . . ?
N1 C14 C13 109.2(5) . . ?
N1 C14 C15 126.2(5) . . ?
C15 C14 C13 124.4(5) . . ?
C14 C15 C16 124.3(5) . . ?
C14 C15 C41 117.9(5) . . ?
C16 C15 C41 117.8(5) . . ?
N2 C16 C15 127.8(5) . . ?
N2 C16 C17 107.6(5) . . ?
C15 C16 C17 124.6(5) . . ?
C18 C17 C16 106.9(6) . . ?
C17 C18 C19 109.4(6) . . ?
N2 C19 C18 107.6(5) . . ?
N2 C19 C20 125.2(5) . . ?
C20 C19 C18 127.0(6) . . ?
C19 C20 C21 127.5(6) . . ?
C19 C20 C51 117.2(5) . . ?
C21 C20 C51 115.3(5) . . ?
N3 C21 C22 106.9(5) . . ?
C20 C21 N3 125.9(5) . . ?
C20 C21 C22 127.2(5) . . ?
C23 C22 C21 108.9(6) . . ?
C22 C23 C24 107.1(5) . . ?
N3 C24 C23 107.8(5) . . ?
N3 C24 C25 127.2(5) . . ?
C25 C24 C23 124.8(5) . . ?
C24 C25 C26 124.5(5) . . ?
C24 C25 C61 119.1(5) . . ?
C26 C25 C61 116.4(5) . . ?
N4 C26 C25 126.4(5) . . ?
N4 C26 C27 108.9(5) . . ?
C25 C26 C27 124.5(5) . . ?
C28 C27 C26 106.8(5) . . ?
C27 C28 C29 107.0(5) . . ?
N4 C29 C28 111.0(5) . . ?
N4 C29 C30 125.0(5) . . ?
C30 C29 C28 123.9(5) . . ?
C11 C30 C31 117.5(5) . . ?
C29 C30 C11 124.7(5) . . ?
C29 C30 C31 117.8(5) . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 C36 119.6(5) . . ?
C36 C31 C30 118.7(5) . . ?
C31 C32 C33 121.2(6) . . ?
C32 C33 C34 118.9(6) . . ?
C35 C34 C33 119.9(6) . . ?
C34 C35 C36 121.1(6) . . ?
C35 C36 C31 119.3(6) . . ?
C42 C41 C15 122.1(7) . . ?
C42 C41 C46 117.6(7) . . ?
C46 C41 C15 120.2(6) . . ?
C41 C42 C43 121.2(8) . . ?
C44 C43 C42 120.8(9) . . ?
C45 C44 C43 117.0(8) . . ?
C44 C45 C46 122.8(9) . . ?
C45 C46 C41 120.6(8) . . ?
C52 C51 C20 119.6(6) . . ?
C56 C51 C20 122.2(5) . . ?
C56 C51 C52 118.1(6) . . ?
C53 C52 C51 120.4(6) . . ?
C54 C53 C52 119.9(6) . . ?
C53 C54 C55 121.5(6) . . ?
C54 C55 C56 119.1(7) . . ?
C51 C56 C55 121.0(6) . . ?
C62 C61 C25 121.6(5) . . ?
C66 C61 C25 121.5(6) . . ?
C66 C61 C62 116.9(6) . . ?
C61 C62 C63 121.3(6) . . ?
C64 C63 C62 121.9(7) . . ?
C63 C64 C65 117.5(6) . . ?
C64 C65 C66 121.2(7) . . ?
C61 C66 C65 121.1(7) . . ?
C72 C71 P1 118.8(5) . . ?
C76 C71 P1 122.9(5) . . ?
C76 C71 C72 118.3(6) . . ?
C73 C72 C71 120.5(6) . . ?
C74 C73 C72 121.0(7) . . ?
C73 C74 C75 118.6(7) . . ?
C74 C75 C76 121.7(7) . . ?
C71 C76 C75 119.9(7) . . ?
C82 C81 P1 118.1(5) . . ?
C82 C81 C86 118.8(6) . . ?
C86 C81 P1 122.8(5) . . ?
C81 C82 C83 121.0(7) . . ?
C84 C83 C82 119.8(7) . . ?
C83 C84 C85 118.8(6) . . ?
C86 C85 C84 121.4(7) . . ?
C85 C86 C81 120.2(6) . . ?
C92 C91 P1 117.8(5) . . ?
C92 C91 C96 117.7(7) . . ?
C96 C91 P1 124.4(5) . . ?
C91 C92 C93 123.1(7) . . ?
C94 C93 C92 117.9(7) . . ?
C93 C94 C95 121.2(9) . . ?
C94 C95 C96 120.3(8) . . ?
C91 C96 C95 119.6(7) . . ?
C5A O1A C2A 107(3) . . ?
C5S O1S C2S 103.6(13) . . ?
C3S C2A O1A 104(3) . . ?
O1S C2S C3S 109.5(15) . . ?
C2A C3S C4A 100(2) . . ?
C2S C3S C4S 101.0(12) . . ?
C3S C4A C5A 112(3) . . ?
C5S C4S C3S 104.5(12) . . ?
O1A C5A C4A 98(3) . . ?
O1S C5S C4S 109.9(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P1 C71 C72 -58.7(6) . . . . ?
Ir1 P1 C71 C76 119.4(5) . . . . ?
Ir1 P1 C81 C82 -49.9(6) . . . . ?
Ir1 P1 C81 C86 136.8(4) . . . . ?
Ir1 P1 C91 C92 -56.0(6) . . . . ?
Ir1 P1 C91 C96 127.4(7) . . . . ?
Ir1 N1 C11 C12 -177.1(3) . . . . ?
Ir1 N1 C11 C30 5.4(8) . . . . ?
Ir1 N1 C14 C13 177.2(4) . . . . ?
Ir1 N1 C14 C15 1.9(8) . . . . ?
Ir1 N2 C16 C15 -6.0(8) . . . . ?
Ir1 N2 C16 C17 171.2(4) . . . . ?
Ir1 N2 C19 C18 -170.8(4) . . . . ?
Ir1 N2 C19 C20 5.8(8) . . . . ?
Ir1 N3 C21 C20 4.3(8) . . . . ?
Ir1 N3 C21 C22 -178.1(3) . . . . ?
Ir1 N3 C24 C23 178.1(4) . . . . ?
Ir1 N3 C24 C25 -7.0(8) . . . . ?
Ir1 N4 C26 C25 -6.5(8) . . . . ?
Ir1 N4 C26 C27 178.7(4) . . . . ?
Ir1 N4 C29 C28 -178.4(4) . . . . ?
Ir1 N4 C29 C30 1.3(8) . . . . ?
P1 C71 C72 C73 177.6(5) . . . . ?
P1 C71 C76 C75 -178.3(5) . . . . ?
P1 C81 C82 C83 -173.5(5) . . . . ?
P1 C81 C86 C85 173.1(5) . . . . ?
P1 C91 C92 C93 -175.8(5) . . . . ?
P1 C91 C96 C95 177.1(8) . . . . ?
N1 C11 C12 C13 -1.6(6) . . . . ?
N1 C11 C30 C29 3.5(9) . . . . ?
N1 C11 C30 C31 -179.4(5) . . . . ?
N1 C14 C15 C16 -1.3(10) . . . . ?
N1 C14 C15 C41 -179.8(6) . . . . ?
N2 C16 C17 C18 -1.9(7) . . . . ?
N2 C19 C20 C21 0.5(10) . . . . ?
N2 C19 C20 C51 178.0(5) . . . . ?
N3 C21 C22 C23 -1.5(7) . . . . ?
N3 C24 C25 C26 2.0(10) . . . . ?
N3 C24 C25 C61 -176.3(5) . . . . ?
N4 C26 C27 C28 0.4(7) . . . . ?
N4 C29 C30 C11 -7.0(9) . . . . ?
N4 C29 C30 C31 175.8(5) . . . . ?
C2 C3 C4 C5 -177.2(6) . . . . ?
C2 C3 C8 C7 177.0(7) . . . . ?
C3 C4 C5 C6 -0.3(12) . . . . ?
C4 C3 C8 C7 -1.4(11) . . . . ?
C4 C5 C6 C7 -0.9(14) . . . . ?
C5 C6 C7 C8 0.9(14) . . . . ?
C6 C7 C8 C3 0.3(13) . . . . ?
C8 C3 C4 C5 1.4(10) . . . . ?
C11 N1 C14 C13 -2.4(6) . . . . ?
C11 N1 C14 C15 -177.7(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C11 C30 C31 C32 -71.0(7) . . . . ?
C11 C30 C31 C36 112.6(6) . . . . ?
C12 C11 C30 C29 -173.7(5) . . . . ?
C12 C11 C30 C31 3.5(8) . . . . ?
C12 C13 C14 N1 1.4(6) . . . . ?
C12 C13 C14 C15 176.8(6) . . . . ?
C13 C14 C15 C16 -175.9(6) . . . . ?
C13 C14 C15 C41 5.6(9) . . . . ?
C14 N1 C11 C12 2.5(6) . . . . ?
C14 N1 C11 C30 -175.1(5) . . . . ?
C14 C15 C16 N2 3.6(10) . . . . ?
C14 C15 C16 C17 -173.1(6) . . . . ?
C14 C15 C41 C42 87.7(9) . . . . ?
C14 C15 C41 C46 -89.7(8) . . . . ?
C15 C16 C17 C18 175.4(6) . . . . ?
C15 C41 C42 C43 -177.8(8) . . . . ?
C15 C41 C46 C45 177.1(7) . . . . ?
C16 N2 C19 C18 -2.6(6) . . . . ?
C16 N2 C19 C20 174.0(5) . . . . ?
C16 C15 C41 C42 -90.9(9) . . . . ?
C16 C15 C41 C46 91.7(7) . . . . ?
C16 C17 C18 C19 0.3(7) . . . . ?
C17 C18 C19 N2 1.4(7) . . . . ?
C17 C18 C19 C20 -175.1(6) . . . . ?
C18 C19 C20 C21 176.4(6) . . . . ?
C18 C19 C20 C51 -6.1(9) . . . . ?
C19 N2 C16 C15 -174.4(6) . . . . ?
C19 N2 C16 C17 2.8(6) . . . . ?
C19 C20 C21 N3 -6.1(9) . . . . ?
C19 C20 C21 C22 176.8(6) . . . . ?
C19 C20 C51 C52 114.6(6) . . . . ?
C19 C20 C51 C56 -69.9(8) . . . . ?
C20 C21 C22 C23 176.1(6) . . . . ?
C20 C51 C52 C53 174.5(6) . . . . ?
C20 C51 C56 C55 -173.5(6) . . . . ?
C21 N3 C24 C23 -2.4(6) . . . . ?
C21 N3 C24 C25 172.6(6) . . . . ?
C21 C20 C51 C52 -67.6(7) . . . . ?
C21 C20 C51 C56 108.0(7) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C22 C23 C24 N3 1.4(7) . . . . ?
C22 C23 C24 C25 -173.7(6) . . . . ?
C23 C24 C25 C26 176.1(6) . . . . ?
C23 C24 C25 C61 -2.2(9) . . . . ?
C24 N3 C21 C20 -175.2(5) . . . . ?
C24 N3 C21 C22 2.4(6) . . . . ?
C24 C25 C26 N4 5.3(10) . . . . ?
C24 C25 C26 C27 179.4(6) . . . . ?
C24 C25 C61 C62 102.5(7) . . . . ?
C24 C25 C61 C66 -79.7(8) . . . . ?
C25 C26 C27 C28 -174.5(6) . . . . ?
C25 C61 C62 C63 177.1(7) . . . . ?
C25 C61 C66 C65 -176.3(7) . . . . ?
C26 N4 C29 C28 1.4(6) . . . . ?
C26 N4 C29 C30 -178.9(5) . . . . ?
C26 C25 C61 C62 -76.0(8) . . . . ?
C26 C25 C61 C66 101.8(8) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C27 C28 C29 N4 -1.2(7) . . . . ?
C27 C28 C29 C30 179.1(5) . . . . ?
C28 C29 C30 C11 172.6(5) . . . . ?
C28 C29 C30 C31 -4.5(8) . . . . ?
C29 N4 C26 C25 173.7(6) . . . . ?
C29 N4 C26 C27 -1.1(6) . . . . ?
C29 C30 C31 C32 106.3(6) . . . . ?
C29 C30 C31 C36 -70.0(7) . . . . ?
C30 C11 C12 C13 175.9(5) . . . . ?
C30 C31 C32 C33 -178.1(5) . . . . ?
C30 C31 C36 C35 177.7(5) . . . . ?
C31 C32 C33 C34 1.4(9) . . . . ?
C32 C31 C36 C35 1.2(9) . . . . ?
C32 C33 C34 C35 -0.6(9) . . . . ?
C33 C34 C35 C36 0.1(10) . . . . ?
C34 C35 C36 C31 -0.4(9) . . . . ?
C36 C31 C32 C33 -1.8(9) . . . . ?
C41 C15 C16 N2 -177.8(5) . . . . ?
C41 C15 C16 C17 5.4(9) . . . . ?
C41 C42 C43 C44 1.6(16) . . . . ?
C42 C41 C46 C45 -0.5(11) . . . . ?
C42 C43 C44 C45 -1.8(15) . . . . ?
C43 C44 C45 C46 1.0(14) . . . . ?
C44 C45 C46 C41 0.2(13) . . . . ?
C46 C41 C42 C43 -0.4(13) . . . . ?
C51 C20 C21 N3 176.4(5) . . . . ?
C51 C20 C21 C22 -0.7(8) . . . . ?
C51 C52 C53 C54 -1.1(10) . . . . ?
C52 C51 C56 C55 2.0(9) . . . . ?
C52 C53 C54 C55 2.7(10) . . . . ?
C53 C54 C55 C56 -1.9(10) . . . . ?
C54 C55 C56 C51 -0.5(10) . . . . ?
C56 C51 C52 C53 -1.2(10) . . . . ?
C61 C25 C26 N4 -176.3(5) . . . . ?
C61 C25 C26 C27 -2.3(9) . . . . ?
C61 C62 C63 C64 -1.0(12) . . . . ?
C62 C61 C66 C65 1.6(12) . . . . ?
C62 C63 C64 C65 1.8(12) . . . . ?
C63 C64 C65 C66 -0.9(13) . . . . ?
C64 C65 C66 C61 -0.8(14) . . . . ?
C66 C61 C62 C63 -0.7(11) . . . . ?
C71 P1 C81 C82 77.3(5) . . . . ?
C71 P1 C81 C86 -96.0(5) . . . . ?
C71 P1 C91 C92 176.7(5) . . . . ?
C71 P1 C91 C96 0.0(8) . . . . ?
C71 C72 C73 C74 -1.0(10) . . . . ?
C72 C71 C76 C75 -0.2(10) . . . . ?
C72 C73 C74 C75 3.2(11) . . . . ?
C73 C74 C75 C76 -4.0(11) . . . . ?
C74 C75 C76 C71 2.6(11) . . . . ?
C76 C71 C72 C73 -0.5(10) . . . . ?
C81 P1 C71 C72 172.6(5) . . . . ?
C81 P1 C71 C76 -9.4(6) . . . . ?
C81 P1 C91 C92 72.8(5) . . . . ?
C81 P1 C91 C96 -103.8(7) . . . . ?
C81 C82 C83 C84 -0.3(10) . . . . ?
C82 C81 C86 C85 -0.1(9) . . . . ?
C82 C83 C84 C85 0.6(10) . . . . ?
C83 C84 C85 C86 -0.6(10) . . . . ?
C84 C85 C86 C81 0.4(10) . . . . ?
C86 C81 C82 C83 0.1(10) . . . . ?
C91 P1 C71 C72 67.9(6) . . . . ?
C91 P1 C71 C76 -114.0(6) . . . . ?
C91 P1 C81 C82 -176.5(5) . . . . ?
C91 P1 C81 C86 10.2(6) . . . . ?
C91 C92 C93 C94 -3.3(10) . . . . ?
C92 C91 C96 C95 0.4(13) . . . . ?
C92 C93 C94 C95 4.0(14) . . . . ?
C93 C94 C95 C96 -2.6(18) . . . . ?
C94 C95 C96 C91 0.3(17) . . . . ?
C96 C91 C92 C93 1.1(10) . . . . ?
O1A C2A C3S C4A -37(3) . . . . ?
O1S C2S C3S C4S 31.0(19) . . . . ?
C2A O1A C5A C4A -30(4) . . . . ?
C2A C3S C4A C5A 19(3) . . . . ?
C2S O1S C5S C4S 24.2(19) . . . . ?
C2S C3S C4S C5S -14.8(16) . . . . ?
C3S C4A C5A O1A 7(4) . . . . ?
C3S C4S C5S O1S -5.6(17) . . . . ?
C5A O1A C2A C3S 47(4) . . . . ?
C5S O1S C2S C3S -35(2) . . . . ?

_olex2_date_sample_data_collection 2015-12-09
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT973_benson57molt        
;
PROBLEM: Check Calcd Positive Resid. Density on       Ir1       2.25 eA-3  
RESPONSE: The big residual peak appeared to be translated from the Ir(1) along the c-axis, 
it is probably due to the slightly twinning of the stacking plate-like crystal which 
produced a shadow peak with a bigger than normal residual peak.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_benson49a
_database_code_depnum_ccdc_archive 'CCDC 1856295'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_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         'C70 H48 Cu I Ir N4 P, 0.825(C4 H10 O)'
_chemical_formula_sum            'C73.30 H56.25 Cu I Ir N4 O0.825 P'
_chemical_formula_weight         1419.88
_chemical_absolute_configuration .
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   50.7613(8)
_cell_length_b                   11.4855(2)
_cell_length_c                   20.6642(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.0435(13)
_cell_angle_gamma                90
_cell_volume                     12047.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21966
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.6410
_cell_measurement_theta_min      3.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5637
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66719
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.327
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   52.09   0.3300   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4746  -57.0000 -120.0000 273

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   99.34   0.3300   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4746   57.0000   30.0000 298

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   75.37   0.3300   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4746   57.0000 -180.0000 289
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.754
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                33287
_reflns_number_total             40951
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.721
_refine_diff_density_min         -3.495
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 
;
 Flack x determined using 10057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3218
_refine_ls_number_reflns         40951
_refine_ls_number_restraints     2147
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.023
_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)+(0.0850P)²+69.4584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1876
_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
 C42F-C41F
 1.4 with sigma of 0.02
 C31A-C30A
 1.5 with sigma of 0.02
 C31C-C30C
 1.5 with sigma of 0.02
 C52C-C56C
 2.4 with sigma of 0.04
 C56C-C54C
 2.4 with sigma of 0.04
 C53C-C55C
 2.4 with sigma of 0.04
 C51C-C53C
 2.4 with sigma of 0.04
 C51G-C55G
 2.4 with sigma of 0.04
 C56G-C54G
 2.4 with sigma of 0.04
 C55G-C53G
 2.4 with sigma of 0.04
 C52G-C54G
 2.4 with sigma of 0.04
 C53G-C51G
 2.4 with sigma of 0.04
 C56G-C52G
 2.4 with sigma of 0.04
 C44B-C46B
 2.4 with sigma of 0.04
 C45B-C41B
 2.4 with sigma of 0.04
 C42B-C44B
 2.4 with sigma of 0.04
 C43B-C45B
 2.4 with sigma of 0.04
 C56A-C52A
 2.4 with sigma of 0.04
 C51A-C55A
 2.4 with sigma of 0.04
 C51A-C53A
 2.4 with sigma of 0.04
 C53A-C55A
 2.4 with sigma of 0.04
 C56A-C54A
 2.4 with sigma of 0.04
 C41F-C43F
 2.4 with sigma of 0.04
 C42F-C44F
 2.4 with sigma of 0.04
 C44F-C46F
 2.4 with sigma of 0.04
 C45F-C41F
 2.4 with sigma of 0.04
 C43F-C45F
 2.4 with sigma of 0.04
 C92A-C91A \\sim C93A-C92A \\sim C94A-C93A \\sim C95A-C94A \\sim C96A-C95A
\\sim C96A-C91A
 with sigma of 0.02
 C91A-C96E \\sim C95E-C96E \\sim C94E-C95E \\sim C94E-C93E \\sim C93E-C92E
\\sim C91A-C92E
 with sigma of 0.02
 C62A-C61A \\sim C66A-C61A \\sim C65A-C66A \\sim C64A-C65A \\sim C64A-C63A
\\sim C63A-C62A
 with sigma of 0.02
 C92C-C91C \\sim C96C-C91C \\sim C96C-C95C \\sim C94C-C95C \\sim C93C-C94C
\\sim C93C-C92C
 with sigma of 0.02
 C56G-C51G \\sim C56G-C55G \\sim C54G-C55G \\sim C54G-C53G \\sim C52G-C53G
\\sim C52G-C51G
 with sigma of 0.02
 C52C-C51C \\sim C53C-C52C \\sim C54C-C53C \\sim C55C-C54C \\sim C56C-C55C
\\sim C56C-C51C
 with sigma of 0.02
 C56C-C55C \\sim C56C-C51C \\sim C52C-C51C \\sim C53C-C52C \\sim C54C-C53C
\\sim C55C-C54C
 with sigma of 0.02
 C46B-C41B \\sim C42B-C41B \\sim C43B-C42B \\sim C44B-C43B \\sim C45B-C44B
\\sim C46B-C45B
 with sigma of 0.02
 C62E-C61E \\sim C62E-C63E \\sim C64E-C63E \\sim C64E-C65E \\sim C66E-C65E
\\sim C66E-C61E
 with sigma of 0.02
 C52A-C51A \\sim C56A-C55A \\sim C54A-C53A \\sim C53A-C52A \\sim C56A-C51A
\\sim C55A-C54A
 with sigma of 0.02
 C42F-C41F \\sim C42F-C43F \\sim C44F-C43F \\sim C45F-C44F \\sim C46F-C45F
\\sim C41F-C46F
 with sigma of 0.02
 C91C-C92G \\sim C91C-C96G \\sim C96G-C95G \\sim C94G-C95G \\sim C93G-C94G
\\sim C92G-C93G
 with sigma of 0.02
 C21C-C20C \\sim C20C-C19C
 with sigma of 0.02
 C51G-C20C \\sim C51C-C20G
 with sigma of 0.02
 C62C-C63C \\sim C62C-C61C \\sim C66C-C61C \\sim C65C-C66C \\sim C65C-C64C
\\sim C64C-C63C
 with sigma of 0.02
 C61G-C66G \\sim C65G-C66G \\sim C64G-C65G \\sim C63G-C64G \\sim C62G-C63G
\\sim C61G-C62G
 with sigma of 0.02
 C61C-C25C \\sim C61G-C25C
 with sigma of 0.02
3. Restrained planarity
 C91A, C92A, C93A, C94A, C95A, C96A
 with sigma of 0.1
 C91A, C92E, C93E, C94E, C95E, C96E
 with sigma of 0.02
 C91C, C92C, C93C, C94C, C95C, C96C
 with sigma of 0.1
 C51G, C52G, C53G, C54G, C55G, C56G
 with sigma of 0.02
 C51C, C52C, C53C, C54C, C55C, C56C
 with sigma of 0.1
 C41B, C42B, C43B, C44B, C45B, C46B
 with sigma of 0.002
 C61E, C62E, C63E, C64E, C65E, C66E
 with sigma of 0.02
 C51A, C52A, C53A, C54A, C55A, C56A
 with sigma of 0.1
 C41F, C42F, C43F, C44F, C45F, C46F
 with sigma of 0.002
 C91C, C92G, C93G, C94G, C95G, C96G
 with sigma of 0.02
 C61C, C62C, C63C, C64C, C65C, C66C
 with sigma of 0.1
 C61G, C62G, C63G, C64G, C65G, C66G
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N3C) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.002
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C41C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C52) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C24A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C61E) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C55G) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C54C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C91B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C83B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C33C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C84A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(C65E) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C66E) \\sim Ueq, Uanis(C63E) \\sim Ueq, Uanis(C62E) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.002
Uanis(C20A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C82) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(N2A) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C42B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C43B) \\sim Ueq, Uanis(C43F) \\sim Ueq, Uanis(C44B) \\sim Ueq,
Uanis(C44F) \\sim Ueq, Uanis(C45F) \\sim Ueq, Uanis(C45B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.002
Uanis(C46F) \\sim Ueq, Uanis(C42F) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C96G) \\sim Ueq, Uanis(C95G) \\sim Ueq, Uanis(C94G) \\sim Ueq,
Uanis(C93G) \\sim Ueq, Uanis(C92G) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C20G) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C95A) \\sim Ueq, Uanis(C96A) \\sim Ueq, Uanis(C94A) \\sim Ueq,
Uanis(C93A) \\sim Ueq, Uanis(C92A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C66C) \\sim Ueq, Uanis(C65G) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C65C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C62C) \\sim Ueq, Uanis(C62G) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C25C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C2A, C3A, C4A, C5A, C6A, C7A, C8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1A, C71A, C72A, C73A, C74A, C75A, C76A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I1C, Cu1C, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3S, C1S, C2S, C4S, C5S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O13S, C11S, C12S, C14S, C15S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C19B, C20B, C21B, C51B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I1, Cu1, C1, C2, C3, C4, C5, C6, C7, C8, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Ir1, N1, N2, N3, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22,
 C23, C24, C25, C30, C31, C32, C33, C34, C35, C36, C41, C42, C43, C44, C45, C46,
  C61, C62, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Ir1B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30A, C31A, C32A, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1A, C11A, C12A, C13A, C14A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25B, C61B, C62B, C63B, C64B, C65B, C66B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1A, C91A, C92E, C93E, C94E, C95E, C96E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1A, C91A, C92A, C93A, C94A, C95A, C96A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25A, C61A, C62A, C63A, C64A, C65A, C66A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1C, C91C, C92C, C93C, C94C, C95C, C96C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15B, C41B, C42B, C43B, C44B, C45B, C46B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C61E, C62E, C63E, C64E, C65E, C66E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20A, C51A, C52A, C53A, C54A, C55A, C56A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C19A, C20A, C21A, C51A, C52A, C53A, C54A, C55A, C56A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15B, C41F, C42F, C43F, C44F, C45F, C46F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C91C, C92G, C93G, C94G, C95G, C96G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20C, C51G, C52G, C53G, C54G, C55G, C56G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20C, C51C, C52C, C53C, C54C, C55C, C56C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1C, N2C, N3C, C11C, C12C, C13C, C14C, C15C, C16C, C17C, C18C, C19C, C20C,
 C21C, C22C, C23C, C24C, C30C, C31C, C32C, C34C, C35C, C36C, C51C, C52C, C53C,
 C54C, C55C, C56C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20G, C51C, C52C, C53C, C54C, C55C, C56C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25C, C61G, C62G, C63G, C64G, C65G, C66G
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C25C, C61C, C62C, C63C, C64C, C65C, C66C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C61A(0.6) C61E(0.4) C62A(0.6) H62A(0.6) C62E(0.4) H62E(0.4)
 C63A(0.6) H63A(0.6) C63E(0.4) H63E(0.4) C64A(0.6) H64A(0.6) C64E(0.4)
 H64E(0.4) C65A(0.6) H65A(0.6) C65E(0.4) H65E(0.4) C66A(0.6) H66A(0.6)
 C66E(0.4) H66E(0.4) C92A(0.55) H92A(0.55) C92E(0.45) H92E(0.45) C93A(0.55)
 H93A(0.55) C93E(0.45) H93E(0.45) C94A(0.55) H94A(0.55) C94E(0.45) H94E(0.45)
 C95A(0.55) H95A(0.55) C95E(0.45) H95E(0.45) C96A(0.55) H96A(0.55) C96E(0.45)
 H96E(0.45) C41B(0.4) C41F(0.6) C42B(0.4) H42B(0.4) C42F(0.6) H42F(0.6)
 C43B(0.4) H43B(0.4) C43F(0.6) H43F(0.6) C44B(0.4) H44B(0.4) C44F(0.6)
 H44F(0.6) C45B(0.4) H45B(0.4) C45F(0.6) H45F(0.6) C46B(0.4) H46B(0.4)
 C46F(0.6) H46F(0.6) C20G(0.55) C20C(0.45) C51C(0.6) C51G(0.4) C52C(0.6)
 H52C(0.6) C52G(0.4) H52G(0.4) C53C(0.6) H53C(0.6) C53G(0.4) H53G(0.4)
 C54C(0.6) H54C(0.6) C54G(0.4) H54G(0.4) C55C(0.6) H55C(0.6) C55G(0.4)
 H55G(0.4) C56C(0.6) H56C(0.6) C56G(0.4) H56G(0.4) C61C(0.55) C61G(0.45)
 C62C(0.55) H62C(0.55) C62G(0.45) H62G(0.45) C63C(0.55) H63C(0.55) C63G(0.45)
 H63G(0.45) C64C(0.55) H64C(0.55) C64G(0.45) H64G(0.45) C65C(0.55) H65C(0.55)
 C65G(0.45) H65G(0.45) C66C(0.55) H66C(0.55) C66G(0.45) H66G(0.45) C92C(0.5)
 H92C(0.5) C92G(0.5) H92G(0.5) C93C(0.5) H93C(0.5) C93G(0.5) H93G(0.5)
 C94C(0.5) H94C(0.5) C94G(0.5) H94G(0.5) C95C(0.5) H95C(0.5) C95G(0.5)
 H95G(0.5) C96C(0.5) H96C(0.5) C96G(0.5) H96G(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C4S(H4SA,H4SB), C12S(H12D,H12E), C14S(H14A,H14B)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17),
 C18(H18), C22(H22), C23(H23), C27(H27), C28(H28), C32(H32), 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), C92(H92), C93(H93), C94(H94),
  C95(H95), C96(H96), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A),
 C12A(H12A), C13A(H13A), C17A(H17A), C18A(H18A), C22A(H22A), C23A(H23A),
 C27A(H27A), C28A(H28A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A),
 C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A), C62A(H62A),
 C62E(H62E), C63A(H63A), C63E(H63E), C64A(H64A), C64E(H64E), C65A(H65A),
 C65E(H65E), C66A(H66A), C66E(H66E), C72A(H72A), C73A(H73A), C74A(H74A),
 C75A(H75A), C76A(H76A), C82A(H82A), C83A(H83A), C84A(H84A), C85A(H85A),
 C86A(H86A), C92A(H92A), C92E(H92E), C93A(H93A), C93E(H93E), C94A(H94A),
 C94E(H94E), C95A(H95A), C95E(H95E), C96A(H96A), C96E(H96E), C4B(H4B), C5B(H5B),
  C6B(H6B), C7B(H7B), C8B(H8B), C12B(H12B), C13B(H13B), C17B(H17B), C18B(H18B),
 C22B(H22B), C23B(H23B), C27B(H27B), C28B(H28B), C32B(H32B), C33B(H33B),
 C34B(H34B), C35B(H35B), C36B(H36B), C42B(H42B), C42F(H42F), C43B(H43B),
 C43F(H43F), C44B(H44B), C44F(H44F), C45B(H45B), C45F(H45F), C46B(H46B),
 C46F(H46F), C52B(H52B), C53B(H53B), C54B(H54B), C55B(H55B), C56B(H56B),
 C62B(H62B), C63B(H63B), C64B(H64B), C65B(H65B), C66B(H66B), C72B(H72B),
 C73B(H73B), C74B(H74B), C75B(H75B), C76B(H76B), C82B(H82B), C83B(H83B),
 C84B(H84B), C85B(H85B), C86B(H86B), C92B(H92B), C93B(H93B), C94B(H94B),
 C95B(H95B), C96B(H96B), C4C(H4C), C5C(H5C), C6C(H6C), C7C(H7C), C8C(H8C),
 C12C(H12C), C13C(H13C), C17C(H17C), C18C(H18C), C22C(H22C), C23C(H23C),
 C27C(H27C), C28C(H28C), C32C(H32C), C33C(H33C), C34C(H34C), C35C(H35C),
 C36C(H36C), C42C(H42C), C43C(H43C), C44C(H44C), C45C(H45C), C46C(H46C),
 C52C(H52C), C52G(H52G), C53C(H53C), C53G(H53G), C54C(H54C), C54G(H54G),
 C55C(H55C), C55G(H55G), C56C(H56C), C56G(H56G), C62C(H62C), C62G(H62G),
 C63C(H63C), C63G(H63G), C64C(H64C), C64G(H64G), C65C(H65C), C65G(H65G),
 C66C(H66C), C66G(H66G), C72C(H72C), C73C(H73C), C74C(H74C), C75C(H75C),
 C76C(H76C), C82C(H82C), C83C(H83C), C84C(H84C), C85C(H85C), C86C(H86C),
 C92C(H92C), C92G(H92G), C93C(H93C), C93G(H93G), C94C(H94C), C94G(H94G),
 C95C(H95C), C95G(H95G), C96C(H96C), C96G(H96G)
7.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,H5SC), C11S(H11A,H11B,H11C), C15S(H15A,
 H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.62143(6) 0.99695(6) 0.39686(14) 0.02605(17) Uani 1 1 d . U . . .
I1 I 0.53235(8) 1.1722(2) 0.51246(19) 0.0971(7) Uani 1 1 d . U . A 1
Cu1 Cu 0.57619(8) 1.16277(19) 0.48594(17) 0.0311(5) Uani 1 1 d . U . . .
P1 P 0.63138(12) 0.8454(4) 0.3183(3) 0.0305(10) Uani 1 1 d . U . . .
N1 N 0.5833(3) 0.9397(12) 0.3967(6) 0.026(2) Uani 1 1 d . U . . .
N2 N 0.6134(3) 1.1100(12) 0.3224(6) 0.027(2) Uani 1 1 d . U . . .
N3 N 0.6586(3) 1.0608(11) 0.4013(6) 0.024(2) Uani 1 1 d . U . . .
N4 N 0.6288(3) 0.8911(11) 0.4747(6) 0.022(3) Uani 1 1 d . . . . .
C1 C 0.6133(4) 1.1260(15) 0.4603(8) 0.029(3) Uani 1 1 d . U . . .
C2 C 0.6139(4) 1.2083(15) 0.4993(8) 0.028(3) Uani 1 1 d . U . . .
C3 C 0.6236(4) 1.2948(16) 0.5438(8) 0.028(3) Uani 1 1 d . U . . .
C4 C 0.6071(4) 1.3579(15) 0.5839(8) 0.031(3) Uani 1 1 d . U . . .
H4 H 0.5888 1.3399 0.5838 0.037 Uiso 1 1 calc R . . . .
C5 C 0.6159(4) 1.4466(18) 0.6244(9) 0.037(4) Uani 1 1 d . U . . .
H5 H 0.6039 1.4914 0.6491 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6420(4) 1.4675(15) 0.6277(9) 0.029(3) Uani 1 1 d . U . . .
H6 H 0.6487 1.5244 0.6568 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6596(4) 1.4037(16) 0.5874(9) 0.037(3) Uani 1 1 d . U . . .
H7 H 0.6779 1.4193 0.5887 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6499(4) 1.3196(16) 0.5465(9) 0.035(3) Uani 1 1 d . U . . .
H8 H 0.6618 1.2778 0.5196 0.042 Uiso 1 1 calc R . . . .
C11 C 0.5733(4) 0.8510(14) 0.4320(8) 0.025(2) Uani 1 1 d . U . . .
C12 C 0.5467(4) 0.8362(16) 0.4135(9) 0.035(3) Uani 1 1 d . U . . .
H12 H 0.5353 0.7775 0.4297 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5399(4) 0.9158(16) 0.3703(9) 0.035(3) Uani 1 1 d . U . . .
H13 H 0.5229 0.9248 0.3515 0.042 Uiso 1 1 calc R . . . .
C14 C 0.5634(4) 0.9887(14) 0.3565(9) 0.029(3) Uani 1 1 d . U . . .
C15 C 0.5648(4) 1.0766(17) 0.3146(10) 0.041(3) Uani 1 1 d . U . . .
C16 C 0.5883(4) 1.1313(15) 0.2981(8) 0.031(3) Uani 1 1 d . U . . .
C17 C 0.5913(4) 1.2201(14) 0.2479(8) 0.030(3) Uani 1 1 d . U . . .
H17 H 0.5776 1.2509 0.2217 0.036 Uiso 1 1 calc R . . . .
C18 C 0.6172(4) 1.2509(15) 0.2455(8) 0.029(3) Uani 1 1 d . U . . .
H18 H 0.6247 1.3082 0.2179 0.035 Uiso 1 1 calc R . . . .
C19 C 0.6311(4) 1.1810(15) 0.2920(8) 0.028(3) Uani 1 1 d . U . . .
C20 C 0.6575(4) 1.1961(15) 0.3084(8) 0.028(3) Uani 1 1 d . U . . .
C21 C 0.6704(4) 1.1395(16) 0.3605(8) 0.032(3) Uani 1 1 d . U . . .
C22 C 0.6960(4) 1.1646(16) 0.3820(8) 0.034(3) Uani 1 1 d . U . . .
H22 H 0.7080 1.2179 0.3628 0.041 Uiso 1 1 calc R . . . .
C23 C 0.7004(4) 1.0986(17) 0.4349(8) 0.035(4) Uani 1 1 d . U . . .
H23 H 0.7163 1.0963 0.4590 0.042 Uiso 1 1 calc R . . . .
C24 C 0.6775(4) 1.0339(16) 0.4486(9) 0.031(3) Uani 1 1 d . U . . .
C25 C 0.6748(4) 0.9541(17) 0.4989(8) 0.032(2) Uani 1 1 d . U . . .
C26 C 0.6513(3) 0.8875(15) 0.5093(7) 0.024(3) Uani 1 1 d . . . . .
C27 C 0.6494(4) 0.7972(16) 0.5590(8) 0.030(4) Uani 1 1 d . . . . .
H27 H 0.6626 0.7759 0.5895 0.036 Uiso 1 1 calc R . . . .
C28 C 0.6251(4) 0.7503(16) 0.5529(9) 0.036(5) Uani 1 1 d . . . . .
H28 H 0.6184 0.6870 0.5775 0.043 Uiso 1 1 calc R . . . .
C29 C 0.6106(4) 0.8140(15) 0.5015(8) 0.025(4) Uani 1 1 d . U . . .
C30 C 0.5860(4) 0.7924(17) 0.4804(9) 0.036(3) Uani 1 1 d . U . . .
C31 C 0.5699(4) 0.6998(17) 0.5138(10) 0.038(3) Uani 1 1 d . U . . .
C32 C 0.5625(4) 0.7102(19) 0.5780(10) 0.042(4) Uani 1 1 d . U . . .
H32 H 0.5684 0.7755 0.6022 0.051 Uiso 1 1 calc R . . . .
C33 C 0.5470(4) 0.6290(19) 0.6074(11) 0.048(4) Uani 1 1 d . U . . .
H33 H 0.5403 0.6414 0.6498 0.057 Uiso 1 1 calc R . . . .
C34 C 0.5414(5) 0.530(2) 0.5743(12) 0.058(6) Uani 1 1 d . U . . .
H34 H 0.5311 0.4712 0.5948 0.069 Uiso 1 1 calc R . . . .
C35 C 0.5501(5) 0.5116(19) 0.5124(12) 0.053(5) Uani 1 1 d . U . . .
H35 H 0.5462 0.4408 0.4906 0.063 Uiso 1 1 calc R . . . .
C36 C 0.5637(4) 0.5920(17) 0.4837(10) 0.040(3) Uani 1 1 d . U . . .
H36 H 0.5698 0.5783 0.4409 0.048 Uiso 1 1 calc R . . . .
C41 C 0.5401(5) 1.1230(18) 0.2865(11) 0.048(3) Uani 1 1 d . U . . .
C42 C 0.5205(5) 1.161(2) 0.3247(13) 0.068(6) Uani 1 1 d . U . . .
H42 H 0.5239 1.1728 0.3695 0.082 Uiso 1 1 calc R . . . .
C43 C 0.4950(6) 1.185(4) 0.2998(16) 0.103(11) Uani 1 1 d . U . . .
H43 H 0.4810 1.2048 0.3283 0.123 Uiso 1 1 calc R . . . .
C44 C 0.4908(6) 1.180(3) 0.2361(14) 0.075(6) Uani 1 1 d . U . . .
H44 H 0.4746 1.2079 0.2190 0.089 Uiso 1 1 calc R . . . .
C45 C 0.5086(6) 1.136(3) 0.1960(15) 0.079(7) Uani 1 1 d . U . . .
H45 H 0.5044 1.1234 0.1518 0.095 Uiso 1 1 calc R . . . .
C46 C 0.5351(6) 1.108(3) 0.2203(13) 0.077(7) Uani 1 1 d . U . . .
H46 H 0.5485 1.0812 0.1919 0.093 Uiso 1 1 calc R . . . .
C51 C 0.6735(4) 1.2837(15) 0.2722(8) 0.028(4) Uani 1 1 d . . . . .
C52 C 0.6762(4) 1.3966(14) 0.2971(8) 0.028(4) Uani 1 1 d . U . . .
H52 H 0.6676 1.4181 0.3362 0.034 Uiso 1 1 calc R . . . .
C53 C 0.6917(5) 1.4768(19) 0.2638(11) 0.049(6) Uani 1 1 d . . . . .
H53 H 0.6945 1.5520 0.2815 0.058 Uiso 1 1 calc R . . . .
C54 C 0.7029(3) 1.4474(17) 0.2051(9) 0.034(4) Uani 1 1 d . . . . .
H54 H 0.7128 1.5031 0.1815 0.040 Uiso 1 1 calc R . . . .
C55 C 0.6995(4) 1.3377(18) 0.1812(10) 0.039(5) Uani 1 1 d . . . . .
H55 H 0.7073 1.3166 0.1411 0.047 Uiso 1 1 calc R . . . .
C56 C 0.6847(4) 1.2569(16) 0.2150(8) 0.034(4) Uani 1 1 d . . . . .
H56 H 0.6825 1.1810 0.1977 0.041 Uiso 1 1 calc R . . . .
C61 C 0.6971(4) 0.9387(16) 0.5429(8) 0.031(3) Uani 1 1 d . U . . .
C62 C 0.6983(4) 0.9969(17) 0.6009(10) 0.039(4) Uani 1 1 d . U . . .
H62 H 0.6844 1.0475 0.6134 0.047 Uiso 1 1 calc R . . . .
C63 C 0.7202(5) 0.9816(19) 0.6419(11) 0.049(5) Uani 1 1 d . U . . .
H63 H 0.7210 1.0231 0.6816 0.058 Uiso 1 1 calc R . . . .
C64 C 0.7399(4) 0.9088(19) 0.6256(10) 0.048(4) Uani 1 1 d . U . . .
H64 H 0.7543 0.8972 0.6543 0.057 Uiso 1 1 calc R . . . .
C65 C 0.7390(4) 0.8535(19) 0.5697(10) 0.044(4) Uani 1 1 d . U . . .
H65 H 0.7534 0.8051 0.5581 0.053 Uiso 1 1 calc R . . . .
C66 C 0.7170(4) 0.8636(19) 0.5252(10) 0.043(4) Uani 1 1 d . U . . .
H66 H 0.7164 0.8206 0.4860 0.051 Uiso 1 1 calc R . . . .
C71 C 0.6126(4) 0.8770(15) 0.2451(8) 0.034(3) Uani 1 1 d . U . . .
C72 C 0.5869(4) 0.8430(17) 0.2379(9) 0.041(3) Uani 1 1 d . U . . .
H72 H 0.5786 0.7966 0.2700 0.049 Uiso 1 1 calc R . . . .
C73 C 0.5729(5) 0.878(2) 0.1818(10) 0.055(5) Uani 1 1 d . U . . .
H73 H 0.5549 0.8560 0.1772 0.066 Uiso 1 1 calc R . . . .
C74 C 0.5839(5) 0.940(2) 0.1368(10) 0.051(4) Uani 1 1 d . U . . .
H74 H 0.5742 0.9577 0.0988 0.061 Uiso 1 1 calc R . . . .
C75 C 0.6087(5) 0.9786(18) 0.1424(11) 0.048(4) Uani 1 1 d . U . . .
H75 H 0.6159 1.0255 0.1090 0.057 Uiso 1 1 calc R . . . .
C76 C 0.6242(5) 0.9515(18) 0.1967(9) 0.041(4) Uani 1 1 d . U . . .
H76 H 0.6415 0.9810 0.2013 0.049 Uiso 1 1 calc R . . . .
C81 C 0.6240(4) 0.6935(17) 0.3415(9) 0.037(5) Uani 1 1 d . . . . .
C82 C 0.6090(4) 0.6159(18) 0.3061(10) 0.044(5) Uani 1 1 d . U . . .
H82 H 0.6015 0.6419 0.2665 0.052 Uiso 1 1 calc R . . . .
C83 C 0.6045(6) 0.5058(17) 0.3245(13) 0.056(7) Uani 1 1 d . . . . .
H83 H 0.5935 0.4562 0.2994 0.067 Uiso 1 1 calc R . . . .
C84 C 0.6167(5) 0.4639(19) 0.3839(12) 0.054(7) Uani 1 1 d . . . . .
H84 H 0.6146 0.3854 0.3972 0.065 Uiso 1 1 calc R . . . .
C85 C 0.6317(4) 0.5405(18) 0.4207(10) 0.041(5) Uani 1 1 d . . . . .
H85 H 0.6391 0.5160 0.4606 0.049 Uiso 1 1 calc R . . . .
C86 C 0.6356(4) 0.6544(17) 0.3983(9) 0.040(5) Uani 1 1 d . . . . .
H86 H 0.6465 0.7058 0.4225 0.048 Uiso 1 1 calc R . . . .
C91 C 0.6650(4) 0.8231(17) 0.2892(9) 0.038(5) Uani 1 1 d . . . . .
C92 C 0.6703(4) 0.7808(16) 0.2276(9) 0.037(5) Uani 1 1 d . . . . .
H92 H 0.6563 0.7688 0.1979 0.045 Uiso 1 1 calc R . . . .
C93 C 0.6954(4) 0.7564(17) 0.2094(10) 0.040(5) Uani 1 1 d . . . . .
H93 H 0.6985 0.7264 0.1673 0.048 Uiso 1 1 calc R . . . .
C94 C 0.7164(5) 0.774(2) 0.2507(12) 0.064(7) Uani 1 1 d . . . . .
H94 H 0.7339 0.7585 0.2373 0.076 Uiso 1 1 calc R . . . .
C95 C 0.7109(6) 0.815(2) 0.3132(11) 0.074(9) Uani 1 1 d . . . . .
H95 H 0.7250 0.8263 0.3427 0.089 Uiso 1 1 calc R . . . .
C96 C 0.6855(4) 0.841(2) 0.3330(10) 0.052(6) Uani 1 1 d . . . . .
H96 H 0.6821 0.8696 0.3753 0.062 Uiso 1 1 calc R . . . .
Ir1A Ir 0.37460(6) 0.49504(6) 0.62205(14) 0.02558(17) Uani 1 1 d . . . . .
I1A I 0.28482(7) 0.6910(3) 0.72427(18) 0.1112(10) Uani 1 1 d . . . . .
Cu1A Cu 0.33055(8) 0.6658(3) 0.70664(19) 0.0515(7) Uani 1 1 d . . . . .
P1A P 0.38233(12) 0.3488(4) 0.5392(3) 0.0303(10) Uani 1 1 d . U . . .
N1A N 0.3347(3) 0.4913(13) 0.6005(8) 0.030(3) Uani 1 1 d . U . . .
N2A N 0.3797(3) 0.6271(12) 0.5566(7) 0.024(3) Uani 1 1 d . U . . .
N3A N 0.4131(3) 0.5093(12) 0.6511(8) 0.031(4) Uani 1 1 d . . . . .
N4A N 0.3686(3) 0.3700(13) 0.6923(7) 0.027(3) Uani 1 1 d . . . . .
C1A C 0.3680(4) 0.6222(17) 0.6891(8) 0.031(4) Uani 1 1 d . . . . .
C2A C 0.3689(5) 0.7051(18) 0.7251(10) 0.047(4) Uani 1 1 d . U . . .
C3A C 0.3767(5) 0.7963(17) 0.7695(10) 0.045(4) Uani 1 1 d . U . . .
C4A C 0.3589(6) 0.858(2) 0.8073(11) 0.059(5) Uani 1 1 d . U . . .
H4A H 0.3407 0.8416 0.8027 0.070 Uiso 1 1 calc R . . . .
C5A C 0.3663(6) 0.943(2) 0.8511(11) 0.060(5) Uani 1 1 d . U . . .
H5A H 0.3537 0.9832 0.8767 0.072 Uiso 1 1 calc R . . . .
C6A C 0.3935(7) 0.966(3) 0.8557(16) 0.086(8) Uani 1 1 d . U . . .
H6A H 0.4000 1.0196 0.8866 0.104 Uiso 1 1 calc R . . . .
C7A C 0.4100(7) 0.910(3) 0.8160(16) 0.101(11) Uani 1 1 d . U . . .
H7A H 0.4281 0.9319 0.8166 0.122 Uiso 1 1 calc R . . . .
C8A C 0.4027(6) 0.828(2) 0.7764(15) 0.079(8) Uani 1 1 d . U . . .
H8A H 0.4157 0.7893 0.7515 0.095 Uiso 1 1 calc R . . . .
C11A C 0.3167(3) 0.4138(16) 0.6247(8) 0.030(3) Uani 1 1 d . U . . .
C12A C 0.2918(4) 0.4349(17) 0.5949(9) 0.032(3) Uani 1 1 d . U . . .
H12A H 0.2762 0.3908 0.6006 0.039 Uiso 1 1 calc R . . . .
C13A C 0.2948(4) 0.5300(18) 0.5569(10) 0.036(4) Uani 1 1 d . U . . .
H13A H 0.2813 0.5671 0.5327 0.043 Uiso 1 1 calc R . . . .
C14A C 0.3220(3) 0.5651(17) 0.5593(8) 0.029(3) Uani 1 1 d . U . . .
C15A C 0.3328(4) 0.6530(14) 0.5220(9) 0.029(4) Uani 1 1 d . . . . .
C16A C 0.3599(4) 0.6779(15) 0.5201(9) 0.030(4) Uani 1 1 d . U . . .
C17A C 0.3718(4) 0.7690(18) 0.4805(9) 0.035(5) Uani 1 1 d . . . . .
H17A H 0.3630 0.8183 0.4504 0.043 Uiso 1 1 calc R . . . .
C18A C 0.3978(4) 0.7693(19) 0.4952(9) 0.042(5) Uani 1 1 d . . . . .
H18A H 0.4108 0.8173 0.4755 0.050 Uiso 1 1 calc R . . . .
C19A C 0.4027(4) 0.6858(17) 0.5452(8) 0.035(3) Uani 1 1 d . U . . .
C20A C 0.4262(4) 0.675(2) 0.5797(10) 0.047(3) Uani 1 1 d . U . . .
C21A C 0.4314(4) 0.5884(17) 0.6276(8) 0.035(3) Uani 1 1 d . U . . .
C22A C 0.4552(4) 0.5770(18) 0.6626(9) 0.040(5) Uani 1 1 d . . . . .
H22A H 0.4704 0.6245 0.6583 0.047 Uiso 1 1 calc R . . . .
C23A C 0.4522(4) 0.4865(16) 0.7034(11) 0.037(5) Uani 1 1 d . . . . .
H23A H 0.4654 0.4567 0.7317 0.044 Uiso 1 1 calc R . . . .
C24A C 0.4251(4) 0.4411(16) 0.6969(8) 0.030(4) Uani 1 1 d . U . . .
C25A C 0.4150(4) 0.354(2) 0.7319(10) 0.049(5) Uani 1 1 d . U . . .
C26A C 0.3883(4) 0.3224(15) 0.7317(8) 0.030(4) Uani 1 1 d . . . . .
C27A C 0.3750(5) 0.239(2) 0.7729(10) 0.049(6) Uani 1 1 d . . . . .
H27A H 0.3830 0.1965 0.8072 0.059 Uiso 1 1 calc R . . . .
C28A C 0.3505(3) 0.2313(17) 0.7554(9) 0.034(4) Uani 1 1 d . . . . .
H28A H 0.3377 0.1801 0.7734 0.041 Uiso 1 1 calc R . . . .
C29A C 0.3458(3) 0.3150(16) 0.7034(8) 0.028(4) Uani 1 1 d . . . . .
C30A C 0.3226(4) 0.3299(19) 0.6709(10) 0.043(4) Uani 1 1 d D U . . .
C31A C 0.2995(4) 0.250(2) 0.6909(10) 0.047(4) Uani 1 1 d D U . . .
C32A C 0.2785(4) 0.301(2) 0.7251(11) 0.050(4) Uani 1 1 d . U . . .
H32A H 0.2777 0.3819 0.7353 0.060 Uiso 1 1 calc R . . . .
C33A C 0.2575(5) 0.217(2) 0.7435(12) 0.060(5) Uani 1 1 d . U . . .
H33A H 0.2424 0.2432 0.7661 0.072 Uiso 1 1 calc R . . . .
C34A C 0.2599(5) 0.095(3) 0.7275(12) 0.067(5) Uani 1 1 d . U . . .
H34A H 0.2464 0.0418 0.7390 0.081 Uiso 1 1 calc R . . . .
C35A C 0.2811(5) 0.060(3) 0.6967(14) 0.070(6) Uani 1 1 d . U . . .
H35A H 0.2831 -0.0203 0.6863 0.085 Uiso 1 1 calc R . . . .
C36A C 0.3000(4) 0.138(2) 0.6800(11) 0.056(4) Uani 1 1 d . U . . .
H36A H 0.3150 0.1077 0.6582 0.067 Uiso 1 1 calc R . . . .
C41A C 0.3156(4) 0.7307(15) 0.4864(9) 0.032(4) Uani 1 1 d . . . . .
C42A C 0.2983(5) 0.8062(17) 0.5231(11) 0.046(5) Uani 1 1 d . . . . .
H42A H 0.2976 0.8011 0.5689 0.056 Uiso 1 1 calc R . . . .
C43A C 0.2829(4) 0.8852(19) 0.4907(14) 0.055(6) Uani 1 1 d . . . . .
H43A H 0.2719 0.9356 0.5152 0.066 Uiso 1 1 calc R . . . .
C44A C 0.2827(4) 0.895(2) 0.4257(15) 0.063(7) Uani 1 1 d . . . . .
H44A H 0.2721 0.9522 0.4054 0.075 Uiso 1 1 calc R . . . .
C45A C 0.2975(4) 0.8218(18) 0.3892(12) 0.049(6) Uani 1 1 d . . . . .
H45A H 0.2964 0.8235 0.3433 0.059 Uiso 1 1 calc R . . . .
C46A C 0.3144(4) 0.7443(16) 0.4206(9) 0.034(4) Uani 1 1 d . . . . .
H46A H 0.3258 0.6980 0.3948 0.041 Uiso 1 1 calc R . . . .
C51A C 0.4480(4) 0.7483(18) 0.5632(10) 0.060(4) Uani 1 1 d D U . . .
C52A C 0.4471(4) 0.8669(19) 0.5690(11) 0.070(5) Uani 1 1 d D U . . .
H52A H 0.4318 0.9037 0.5858 0.084 Uiso 1 1 calc R . . . .
C53A C 0.4690(4) 0.935(2) 0.5501(14) 0.094(8) Uani 1 1 d D U . . .
H53A H 0.4686 1.0170 0.5531 0.113 Uiso 1 1 calc R . . . .
C54A C 0.4910(5) 0.878(2) 0.5270(14) 0.085(7) Uani 1 1 d D U . . .
H54A H 0.5062 0.9228 0.5174 0.102 Uiso 1 1 calc R . . . .
C55A C 0.4922(5) 0.759(2) 0.5169(16) 0.100(9) Uani 1 1 d D U . . .
H55A H 0.5063 0.7224 0.4947 0.119 Uiso 1 1 calc R . . . .
C56A C 0.4712(4) 0.697(2) 0.5415(13) 0.078(6) Uani 1 1 d D U . . .
H56A H 0.4726 0.6151 0.5438 0.094 Uiso 1 1 calc R . . . .
C61A C 0.4320(8) 0.268(4) 0.7702(14) 0.052(7) Uani 0.6 1 d D U P B 1
C61E C 0.4336(13) 0.301(5) 0.783(3) 0.070(9) Uani 0.4 1 d D U P B 2
C62A C 0.4322(7) 0.270(4) 0.8369(14) 0.059(8) Uani 0.6 1 d D U P B 1
H62A H 0.4196 0.3170 0.8589 0.071 Uiso 0.6 1 calc R . P B 1
C62E C 0.4371(11) 0.346(6) 0.844(3) 0.072(9) Uani 0.4 1 d D U P B 2
H62E H 0.4290 0.4184 0.8544 0.086 Uiso 0.4 1 calc R . P B 2
C63A C 0.4501(7) 0.206(4) 0.8729(19) 0.065(10) Uani 0.6 1 d D U P B 1
H63A H 0.4516 0.2138 0.9186 0.078 Uiso 0.6 1 calc R . P B 1
C63E C 0.4520(10) 0.292(5) 0.892(3) 0.071(9) Uani 0.4 1 d D U P B 2
H63E H 0.4544 0.3241 0.9343 0.086 Uiso 0.4 1 calc R . P B 2
C64A C 0.4657(10) 0.131(5) 0.8373(16) 0.083(13) Uani 0.6 1 d D U P B 1
H64A H 0.4772 0.0822 0.8612 0.099 Uiso 0.6 1 calc R . P B 1
C64E C 0.4628(11) 0.187(5) 0.873(3) 0.056(10) Uani 0.4 1 d D U P B 2
H64E H 0.4728 0.1470 0.9046 0.067 Uiso 0.4 1 calc R . P B 2
C65A C 0.4663(7) 0.119(4) 0.7707(16) 0.064(9) Uani 0.6 1 d D U P B 1
H65A H 0.4775 0.0662 0.7487 0.077 Uiso 0.6 1 calc R . P B 1
C65E C 0.4611(12) 0.132(6) 0.813(3) 0.073(9) Uani 0.4 1 d D U P B 2
H65E H 0.4695 0.0608 0.8026 0.087 Uiso 0.4 1 calc R . P B 2
C66A C 0.4489(7) 0.193(3) 0.7393(19) 0.054(8) Uani 0.6 1 d D U P B 1
H66A H 0.4486 0.1910 0.6934 0.065 Uiso 0.6 1 calc R . P B 1
C66E C 0.4456(11) 0.195(5) 0.770(4) 0.072(9) Uani 0.4 1 d D U P B 2
H66E H 0.4430 0.1628 0.7277 0.087 Uiso 0.4 1 calc R . P B 2
C71A C 0.3719(4) 0.2037(17) 0.5599(10) 0.040(4) Uani 1 1 d . U . . .
C72A C 0.3842(5) 0.1494(17) 0.6133(10) 0.048(4) Uani 1 1 d . U . . .
H72A H 0.3971 0.1905 0.6377 0.057 Uiso 1 1 calc R . . . .
C73A C 0.3776(6) 0.037(2) 0.6303(13) 0.065(6) Uani 1 1 d . U . . .
H73A H 0.3859 0.0015 0.6665 0.078 Uiso 1 1 calc R . . . .
C74A C 0.3597(6) -0.023(2) 0.5965(13) 0.065(6) Uani 1 1 d . U . . .
H74A H 0.3550 -0.0994 0.6093 0.078 Uiso 1 1 calc R . . . .
C75A C 0.3484(6) 0.0249(19) 0.5453(12) 0.058(5) Uani 1 1 d . U . . .
H75A H 0.3359 -0.0191 0.5211 0.070 Uiso 1 1 calc R . . . .
C76A C 0.3541(5) 0.135(2) 0.5264(11) 0.057(5) Uani 1 1 d . U . . .
H76A H 0.3457 0.1655 0.4890 0.069 Uiso 1 1 calc R . . . .
C81A C 0.3658(4) 0.3907(15) 0.4662(9) 0.031(4) Uani 1 1 d . . . . .
C82A C 0.3802(5) 0.4349(18) 0.4132(11) 0.051(6) Uani 1 1 d . . . . .
H82A H 0.3989 0.4394 0.4138 0.061 Uiso 1 1 calc R . . . .
C83A C 0.3648(7) 0.474(2) 0.3574(12) 0.069(9) Uani 1 1 d . . . . .
H83A H 0.3737 0.5057 0.3212 0.083 Uiso 1 1 calc R . . . .
C84A C 0.3394(6) 0.465(2) 0.3558(14) 0.065(7) Uani 1 1 d . U . . .
H84A H 0.3306 0.4944 0.3186 0.077 Uiso 1 1 calc R . . . .
C85A C 0.3238(5) 0.416(2) 0.4049(11) 0.059(7) Uani 1 1 d . . . . .
H85A H 0.3052 0.4094 0.4017 0.071 Uiso 1 1 calc R . . . .
C86A C 0.3383(4) 0.3785(16) 0.4596(9) 0.040(5) Uani 1 1 d . . . . .
H86A H 0.3289 0.3427 0.4940 0.048 Uiso 1 1 calc R . . . .
C91A C 0.4151(4) 0.3149(15) 0.5122(9) 0.040(3) Uani 1 1 d D U . . .
C92A C 0.4386(4) 0.353(3) 0.5390(14) 0.039(4) Uani 0.55 1 d D U P C 1
H92A H 0.4379 0.4094 0.5724 0.047 Uiso 0.55 1 calc R . P C 1
C92E C 0.4316(6) 0.417(3) 0.5006(15) 0.054(12) Uani 0.45 1 d D U P C 2
H92E H 0.4237 0.4895 0.5112 0.065 Uiso 0.45 1 calc R . P C 2
C93A C 0.4630(6) 0.313(2) 0.5200(14) 0.038(4) Uani 0.55 1 d D U P C 1
H93A H 0.4782 0.3409 0.5421 0.046 Uiso 0.55 1 calc R . P C 1
C93E C 0.4580(7) 0.424(4) 0.4757(18) 0.057(12) Uani 0.45 1 d D U P C 2
H93E H 0.4671 0.4961 0.4701 0.068 Uiso 0.45 1 calc R . P C 2
C94A C 0.4663(7) 0.235(3) 0.4706(15) 0.041(4) Uani 0.55 1 d D U P C 1
H94A H 0.4831 0.2130 0.4546 0.050 Uiso 0.55 1 calc R . P C 1
C94E C 0.4695(9) 0.313(3) 0.460(2) 0.062(14) Uani 0.45 1 d D U P C 2
H94E H 0.4868 0.3051 0.4429 0.074 Uiso 0.45 1 calc R . P C 2
C95A C 0.4431(5) 0.192(3) 0.4462(18) 0.043(4) Uani 0.55 1 d D U P C 1
H95A H 0.4439 0.1326 0.4142 0.052 Uiso 0.55 1 calc R . P C 1
C95E C 0.4524(8) 0.216(4) 0.472(2) 0.072(18) Uani 0.45 1 d D U P C 2
H95E H 0.4603 0.1432 0.4622 0.086 Uiso 0.45 1 calc R . P C 2
C96A C 0.4188(7) 0.231(3) 0.4658(15) 0.042(4) Uani 0.55 1 d D U P C 1
H96A H 0.4036 0.1972 0.4463 0.050 Uiso 0.55 1 calc R . P C 1
C96E C 0.4260(7) 0.205(3) 0.4970(17) 0.043(9) Uani 0.45 1 d D U P C 2
H96E H 0.4171 0.1325 0.5023 0.051 Uiso 0.45 1 calc R . P C 2
Ir1B Ir 0.12070(6) 0.50448(6) 0.64039(14) 0.02761(17) Uani 1 1 d . U . . .
I1B I 0.03218(8) 0.3259(2) 0.5268(2) 0.1169(9) Uani 1 1 d . . . D 1
Cu1B Cu 0.07581(8) 0.3374(2) 0.55166(17) 0.0352(5) Uani 1 1 d . . . . .
P1B P 0.13070(12) 0.6557(4) 0.7189(3) 0.0315(11) Uani 1 1 d . . . . .
N1B N 0.0827(3) 0.5612(11) 0.6410(7) 0.026(3) Uani 1 1 d . . . . .
N2B N 0.1122(3) 0.3895(13) 0.7135(6) 0.028(3) Uani 1 1 d . . . . .
N3B N 0.1583(3) 0.4422(13) 0.6362(7) 0.030(3) Uani 1 1 d . . . . .
N4B N 0.1282(3) 0.6116(13) 0.5626(7) 0.028(3) Uani 1 1 d . . . . .
C1B C 0.1124(4) 0.3718(16) 0.5763(8) 0.030(3) Uani 1 1 d . U . . .
C2B C 0.1133(4) 0.2953(17) 0.5384(8) 0.033(3) Uani 1 1 d . U . . .
C3B C 0.1229(4) 0.2050(18) 0.4936(9) 0.036(4) Uani 1 1 d . U . . .
C4B C 0.1065(4) 0.1417(16) 0.4538(8) 0.035(3) Uani 1 1 d . U . . .
H4B H 0.0881 0.1573 0.4551 0.042 Uiso 1 1 calc R . . . .
C5B C 0.1156(4) 0.0562(17) 0.4121(8) 0.036(3) Uani 1 1 d . U . . .
H5B H 0.1039 0.0140 0.3849 0.043 Uiso 1 1 calc R . . . .
C6B C 0.1422(4) 0.0350(18) 0.4117(9) 0.037(3) Uani 1 1 d . U . . .
H6B H 0.1491 -0.0228 0.3834 0.045 Uiso 1 1 calc R . . . .
C7B C 0.1590(4) 0.0944(18) 0.4505(9) 0.042(4) Uani 1 1 d . U . . .
H7B H 0.1773 0.0763 0.4500 0.050 Uiso 1 1 calc R . . . .
C8B C 0.1499(4) 0.1801(17) 0.4903(9) 0.036(3) Uani 1 1 d . U . . .
H8B H 0.1620 0.2233 0.5160 0.044 Uiso 1 1 calc R . . . .
C11B C 0.0720(3) 0.6500(15) 0.6059(9) 0.028(4) Uani 1 1 d . . . . .
C12B C 0.0457(4) 0.6648(19) 0.6239(9) 0.042(5) Uani 1 1 d . . . . .
H12B H 0.0342 0.7234 0.6080 0.050 Uiso 1 1 calc R . . . .
C13B C 0.0393(4) 0.5810(18) 0.6680(9) 0.038(5) Uani 1 1 d . . . . .
H13B H 0.0225 0.5690 0.6871 0.046 Uiso 1 1 calc R . . . .
C14B C 0.0627(4) 0.5142(15) 0.6802(9) 0.031(4) Uani 1 1 d . . . . .
C15B C 0.0639(4) 0.4246(17) 0.7227(10) 0.042(4) Uani 1 1 d . U . . .
C16B C 0.0877(4) 0.3689(15) 0.7393(8) 0.031(4) Uani 1 1 d . . . . .
C17B C 0.0911(4) 0.2807(15) 0.7890(8) 0.034(5) Uani 1 1 d . . . . .
H17B H 0.0774 0.2501 0.8153 0.041 Uiso 1 1 calc R . . . .
C18B C 0.1159(4) 0.2501(15) 0.7919(8) 0.033(4) Uani 1 1 d . . . . .
H18B H 0.1232 0.1928 0.8198 0.039 Uiso 1 1 calc R . . . .
C19B C 0.1299(4) 0.3179(16) 0.7458(8) 0.032(3) Uani 1 1 d . U . . .
C20B C 0.1561(4) 0.3046(14) 0.7287(8) 0.026(3) Uani 1 1 d . U . . .
C21B C 0.1698(4) 0.3620(15) 0.6771(8) 0.031(3) Uani 1 1 d . U . . .
C22B C 0.1953(5) 0.3354(16) 0.6553(9) 0.042(5) Uani 1 1 d . . . . .
H22B H 0.2070 0.2798 0.6736 0.050 Uiso 1 1 calc R . . . .
C23B C 0.2002(4) 0.4040(18) 0.6030(8) 0.040(5) Uani 1 1 d . . . . .
H23B H 0.2163 0.4083 0.5797 0.048 Uiso 1 1 calc R . . . .
C24B C 0.1773(4) 0.4670(16) 0.5896(9) 0.032(4) Uani 1 1 d . . . . .
C25B C 0.1736(4) 0.5483(17) 0.5391(9) 0.032(3) Uani 1 1 d . U . . .
C26B C 0.1512(4) 0.6143(15) 0.5284(8) 0.028(4) Uani 1 1 d . . . . .
C27B C 0.1487(4) 0.7066(16) 0.4785(9) 0.033(4) Uani 1 1 d . . . . .
H27B H 0.1618 0.7304 0.4487 0.039 Uiso 1 1 calc R . . . .
C28B C 0.1249(4) 0.7486(18) 0.4832(9) 0.036(5) Uani 1 1 d . . . . .
H28B H 0.1178 0.8087 0.4569 0.043 Uiso 1 1 calc R . . . .
C29B C 0.1108(4) 0.6884(16) 0.5359(9) 0.029(4) Uani 1 1 d . . . . .
C30B C 0.0847(4) 0.7103(16) 0.5573(8) 0.030(4) Uani 1 1 d . . . . .
C31B C 0.0693(4) 0.8035(18) 0.5213(9) 0.039(5) Uani 1 1 d . . . . .
C32B C 0.0615(4) 0.788(2) 0.4584(9) 0.044(5) Uani 1 1 d . . . . .
H32B H 0.0671 0.7200 0.4358 0.053 Uiso 1 1 calc R . . . .
C33B C 0.0459(5) 0.867(3) 0.4272(14) 0.077(9) Uani 1 1 d . . . . .
H33B H 0.0394 0.8531 0.3848 0.092 Uiso 1 1 calc R . . . .
C34B C 0.0399(5) 0.968(2) 0.4594(16) 0.070(9) Uani 1 1 d . . . . .
H34B H 0.0300 1.0269 0.4381 0.084 Uiso 1 1 calc R . . . .
C35B C 0.0481(6) 0.985(2) 0.5214(17) 0.066(9) Uani 1 1 d . . . . .
H35B H 0.0433 1.0551 0.5432 0.079 Uiso 1 1 calc R . . . .
C36B C 0.0627(4) 0.9048(17) 0.5522(11) 0.044(5) Uani 1 1 d . . . . .
H36B H 0.0685 0.9183 0.5952 0.053 Uiso 1 1 calc R . . . .
C41B C 0.0388(8) 0.3812(14) 0.7536(18) 0.045(9) Uani 0.4 1 d D U P E 1
C41F C 0.0388(5) 0.3793(15) 0.7472(12) 0.049(7) Uani 0.6 1 d D U P E 2
C42B C 0.0179(6) 0.3581(11) 0.711(2) 0.047(5) Uani 0.4 1 d D U P E 1
H42B H 0.0202 0.3572 0.6652 0.056 Uiso 0.4 1 calc R . P E 1
C42F C 0.0217(4) 0.3122(12) 0.7118(11) 0.065(5) Uani 0.6 1 d D U P E 2
H42F H 0.0276 0.2891 0.6701 0.078 Uiso 0.6 1 calc R . P E 2
C43B C -0.0067(7) 0.3363(14) 0.7396(17) 0.049(5) Uani 0.4 1 d D U P E 1
H43B H -0.0217 0.3201 0.7135 0.059 Uiso 0.4 1 calc R . P E 1
C43F C -0.0029(4) 0.2746(16) 0.7296(12) 0.069(5) Uani 0.6 1 d D U P E 2
H43F H -0.0132 0.2281 0.7012 0.082 Uiso 0.6 1 calc R . P E 2
C44B C -0.0090(8) 0.339(2) 0.8071(17) 0.048(5) Uani 0.4 1 d D U P E 1
H44B H -0.0258 0.3238 0.8255 0.058 Uiso 0.4 1 calc R . P E 1
C44F C -0.0122(6) 0.306(2) 0.7894(13) 0.065(5) Uani 0.6 1 d D U P E 2
H44F H -0.0292 0.2816 0.8037 0.079 Uiso 0.6 1 calc R . P E 2
C45B C 0.0121(7) 0.362(2) 0.8495(18) 0.049(5) Uani 0.4 1 d D U P E 1
H45B H 0.0097 0.3627 0.8951 0.059 Uiso 0.4 1 calc R . P E 1
C45F C 0.0037(6) 0.373(2) 0.8278(15) 0.067(5) Uani 0.6 1 d D U P E 2
H45F H -0.0021 0.3963 0.8696 0.081 Uiso 0.6 1 calc R . P E 2
C46B C 0.0371(8) 0.384(2) 0.8219(19) 0.038(7) Uani 0.4 1 d D U P E 1
H46B H 0.0521 0.4004 0.8480 0.045 Uiso 0.4 1 calc R . P E 1
C46F C 0.0282(6) 0.407(2) 0.8059(14) 0.063(5) Uani 0.6 1 d D U P E 2
H46F H 0.0386 0.4534 0.8341 0.075 Uiso 0.6 1 calc R . P E 2
C51B C 0.1725(4) 0.2187(15) 0.7650(8) 0.030(3) Uani 1 1 d . U . . .
C52B C 0.1753(4) 0.1053(15) 0.7402(9) 0.032(4) Uani 1 1 d . . . . .
H52B H 0.1671 0.0849 0.7005 0.039 Uiso 1 1 calc R . . . .
C53B C 0.1900(5) 0.0235(18) 0.7736(11) 0.048(6) Uani 1 1 d . . . . .
H53B H 0.1919 -0.0529 0.7566 0.057 Uiso 1 1 calc R . . . .
C54B C 0.2019(4) 0.0523(16) 0.8312(9) 0.034(4) Uani 1 1 d . . . . .
H54B H 0.2119 -0.0041 0.8541 0.041 Uiso 1 1 calc R . . . .
C55B C 0.1992(4) 0.1627(16) 0.8558(9) 0.032(4) Uani 1 1 d . . . . .
H55B H 0.2073 0.1833 0.8955 0.039 Uiso 1 1 calc R . . . .
C56B C 0.1845(4) 0.2433(16) 0.8221(8) 0.031(4) Uani 1 1 d . . . . .
H56B H 0.1827 0.3195 0.8395 0.037 Uiso 1 1 calc R . . . .
C61B C 0.1965(4) 0.5625(17) 0.4943(9) 0.033(3) Uani 1 1 d . U . . .
C62B C 0.1975(4) 0.5024(17) 0.4371(11) 0.043(4) Uani 1 1 d . U . . .
H62B H 0.1836 0.4511 0.4254 0.052 Uiso 1 1 calc R . . . .
C63B C 0.2192(4) 0.5173(18) 0.3960(11) 0.045(4) Uani 1 1 d . U . . .
H63B H 0.2199 0.4771 0.3559 0.053 Uiso 1 1 calc R . . . .
C64B C 0.2392(4) 0.5882(18) 0.4131(10) 0.043(4) Uani 1 1 d . U . . .
H64B H 0.2538 0.5962 0.3849 0.052 Uiso 1 1 calc R . . . .
C65B C 0.2389(4) 0.6452(19) 0.4663(10) 0.045(4) Uani 1 1 d . U . . .
H65B H 0.2534 0.6942 0.4768 0.054 Uiso 1 1 calc R . . . .
C66B C 0.2169(4) 0.637(2) 0.5110(10) 0.048(4) Uani 1 1 d . U . . .
H66B H 0.2166 0.6803 0.5501 0.057 Uiso 1 1 calc R . . . .
C71B C 0.1231(4) 0.8071(16) 0.6957(9) 0.037(5) Uani 1 1 d . . . . .
C72B C 0.1355(5) 0.8447(17) 0.6381(9) 0.045(5) Uani 1 1 d . . . . .
H72B H 0.1469 0.7945 0.6146 0.054 Uiso 1 1 calc R . . . .
C73B C 0.1305(6) 0.959(2) 0.6168(11) 0.056(7) Uani 1 1 d . . . . .
H73B H 0.1379 0.9849 0.5772 0.067 Uiso 1 1 calc R . . . .
C74B C 0.1143(5) 1.036(2) 0.6535(14) 0.061(8) Uani 1 1 d . . . . .
H74B H 0.1106 1.1127 0.6385 0.074 Uiso 1 1 calc R . . . .
C75B C 0.1040(6) 0.9954(17) 0.7132(14) 0.058(7) Uani 1 1 d . . . . .
H75B H 0.0942 1.0465 0.7402 0.070 Uiso 1 1 calc R . . . .
C76B C 0.1081(5) 0.8807(17) 0.7321(10) 0.048(5) Uani 1 1 d . . . . .
H76B H 0.1004 0.8532 0.7710 0.057 Uiso 1 1 calc R . . . .
C81B C 0.1635(4) 0.6791(16) 0.7489(10) 0.035(4) Uani 1 1 d . . . . .
C82B C 0.1851(4) 0.661(2) 0.7038(10) 0.044(5) Uani 1 1 d . . . . .
H82B H 0.1818 0.6340 0.6611 0.053 Uiso 1 1 calc R . . . .
C83B C 0.2111(6) 0.683(3) 0.7243(14) 0.077(8) Uani 1 1 d . U . . .
H83B H 0.2254 0.6676 0.6961 0.093 Uiso 1 1 calc R . . . .
C84B C 0.2160(5) 0.730(2) 0.7873(10) 0.057(6) Uani 1 1 d . . . . .
H84B H 0.2333 0.7505 0.8005 0.068 Uiso 1 1 calc R . . . .
C85B C 0.1946(4) 0.7441(18) 0.8285(9) 0.042(5) Uani 1 1 d . . . . .
H85B H 0.1976 0.7724 0.8711 0.050 Uiso 1 1 calc R . . . .
C86B C 0.1701(4) 0.7192(18) 0.8098(9) 0.040(5) Uani 1 1 d . . . . .
H86B H 0.1563 0.7297 0.8404 0.048 Uiso 1 1 calc R . . . .
C91B C 0.1118(4) 0.6208(15) 0.7929(9) 0.032(4) Uani 1 1 d . U . . .
C92B C 0.1221(5) 0.5534(15) 0.8395(9) 0.038(5) Uani 1 1 d . . . . .
H92B H 0.1395 0.5255 0.8338 0.045 Uiso 1 1 calc R . . . .
C93B C 0.1089(6) 0.5223(18) 0.8948(11) 0.050(6) Uani 1 1 d . . . . .
H93B H 0.1171 0.4754 0.9270 0.060 Uiso 1 1 calc R . . . .
C94B C 0.0841(5) 0.561(2) 0.9016(11) 0.053(6) Uani 1 1 d . . . . .
H94B H 0.0744 0.5419 0.9394 0.063 Uiso 1 1 calc R . . . .
C95B C 0.0734(5) 0.625(2) 0.8557(10) 0.056(6) Uani 1 1 d . . . . .
H95B H 0.0556 0.6487 0.8611 0.067 Uiso 1 1 calc R . . . .
C96B C 0.0865(4) 0.6607(16) 0.7998(9) 0.033(4) Uani 1 1 d . . . . .
H96B H 0.0784 0.7096 0.7685 0.039 Uiso 1 1 calc R . . . .
Ir1C Ir 0.87516(6) 0.00339(6) 0.41530(14) 0.02406(16) Uani 1 1 d . . . . .
I1C I 0.78560(7) -0.1954(3) 0.31425(19) 0.1098(9) Uani 1 1 d . U . . .
Cu1C Cu 0.83102(8) -0.1695(3) 0.33125(19) 0.0495(7) Uani 1 1 d . U . . .
P1C P 0.88299(11) 0.1490(4) 0.4981(3) 0.0289(10) Uani 1 1 d . U . . .
N1C N 0.8355(3) 0.0078(13) 0.4372(9) 0.034(3) Uani 1 1 d . U . . .
N2C N 0.8805(3) -0.1280(13) 0.4800(7) 0.025(2) Uani 1 1 d . U . . .
N3C N 0.9135(3) -0.0119(11) 0.3857(7) 0.023(2) Uani 1 1 d . U . . .
N4C N 0.8693(3) 0.1281(14) 0.3455(7) 0.032(4) Uani 1 1 d . . . . .
C1C C 0.8679(4) -0.1265(17) 0.3489(9) 0.034(3) Uani 1 1 d . U . . .
C2C C 0.8691(4) -0.2079(18) 0.3121(9) 0.039(3) Uani 1 1 d . U . . .
C3C C 0.8775(4) -0.2966(18) 0.2690(10) 0.039(3) Uani 1 1 d . U . . .
C4C C 0.8595(5) -0.359(2) 0.2302(11) 0.055(5) Uani 1 1 d . U . . .
H4C H 0.8414 -0.3390 0.2319 0.066 Uiso 1 1 calc R . . . .
C5C C 0.8675(6) -0.450(3) 0.1890(13) 0.073(7) Uani 1 1 d . U . . .
H5C H 0.8551 -0.4975 0.1667 0.088 Uiso 1 1 calc R . . . .
C6C C 0.8948(6) -0.466(3) 0.1827(16) 0.087(9) Uani 1 1 d . U . . .
H6C H 0.9016 -0.5204 0.1522 0.104 Uiso 1 1 calc R . . . .
C7C C 0.9104(6) -0.408(3) 0.2185(16) 0.099(11) Uani 1 1 d . U . . .
H7C H 0.9286 -0.4259 0.2156 0.119 Uiso 1 1 calc R . . . .
C8C C 0.9038(5) -0.325(2) 0.2589(14) 0.075(8) Uani 1 1 d . U . . .
H8C H 0.9172 -0.2846 0.2818 0.090 Uiso 1 1 calc R . . . .
C11C C 0.8178(3) 0.0844(16) 0.4127(8) 0.028(3) Uani 1 1 d . U . . .
C12C C 0.7924(4) 0.0613(17) 0.4423(8) 0.031(3) Uani 1 1 d . U . . .
H12C H 0.7766 0.1038 0.4352 0.038 Uiso 1 1 calc R . . . .
C13C C 0.7952(4) -0.0315(18) 0.4816(9) 0.034(4) Uani 1 1 d . U . . .
H13C H 0.7818 -0.0672 0.5067 0.041 Uiso 1 1 calc R . . . .
C14C C 0.8233(3) -0.0673(16) 0.4782(8) 0.030(3) Uani 1 1 d . U . . .
C15C C 0.8333(3) -0.1551(15) 0.5151(8) 0.025(3) Uani 1 1 d . U . . .
C16C C 0.8610(3) -0.1798(16) 0.5192(8) 0.029(3) Uani 1 1 d . U . . .
C17C C 0.8730(4) -0.2701(17) 0.5579(9) 0.033(4) Uani 1 1 d . U . . .
H17C H 0.8645 -0.3180 0.5891 0.040 Uiso 1 1 calc R . . . .
C18C C 0.8987(4) -0.2730(19) 0.5411(10) 0.045(5) Uani 1 1 d . U . . .
H18C H 0.9116 -0.3236 0.5591 0.053 Uiso 1 1 calc R . . . .
C19C C 0.9035(4) -0.1877(16) 0.4918(8) 0.030(3) Uani 1 1 d D U . . .
C20G C 0.9263(10) -0.171(5) 0.455(3) 0.034(5) Uani 0.55 1 d D U P F 1
C20C C 0.9279(11) -0.184(6) 0.457(4) 0.034(4) Uani 0.45 1 d D U P F 2
C21C C 0.9320(4) -0.0933(16) 0.4099(8) 0.029(3) Uani 1 1 d D U . . .
C22C C 0.9555(4) -0.0797(18) 0.3744(9) 0.039(4) Uani 1 1 d . U . . .
H22C H 0.9710 -0.1260 0.3784 0.046 Uiso 1 1 calc R . . . .
C23C C 0.9522(4) 0.0099(16) 0.3343(11) 0.039(4) Uani 1 1 d . U . . .
H23C H 0.9652 0.0384 0.3052 0.047 Uiso 1 1 calc R . . . .
C24C C 0.9263(4) 0.0568(17) 0.3414(9) 0.032(3) Uani 1 1 d . U . . .
C25C C 0.9147(4) 0.1410(19) 0.3043(10) 0.046(4) Uani 1 1 d D U . . .
C26C C 0.8886(4) 0.1733(17) 0.3056(9) 0.034(4) Uani 1 1 d . . . . .
C27C C 0.8754(4) 0.257(2) 0.2633(10) 0.040(5) Uani 1 1 d . . . . .
H27C H 0.8835 0.2976 0.2284 0.048 Uiso 1 1 calc R . . . .
C28C C 0.8511(4) 0.2681(18) 0.2805(9) 0.038(5) Uani 1 1 d . . . . .
H28C H 0.8386 0.3204 0.2623 0.046 Uiso 1 1 calc R . . . .
C29C C 0.8460(4) 0.1843(15) 0.3338(8) 0.029(4) Uani 1 1 d . . . . .
C30C C 0.8230(4) 0.1706(18) 0.3651(10) 0.041(3) Uani 1 1 d D U . . .
C31C C 0.7998(4) 0.2486(19) 0.3458(10) 0.045(3) Uani 1 1 d D U . . .
C32C C 0.7789(4) 0.199(2) 0.3139(10) 0.046(4) Uani 1 1 d . U . . .
H32C H 0.7778 0.1181 0.3052 0.056 Uiso 1 1 calc R . . . .
C33C C 0.7578(5) 0.284(2) 0.2939(12) 0.063(7) Uani 1 1 d . U . . .
H33C H 0.7428 0.2599 0.2700 0.075 Uiso 1 1 calc R . . . .
C34C C 0.7611(5) 0.399(3) 0.3118(12) 0.065(5) Uani 1 1 d . U . . .
H34C H 0.7475 0.4523 0.3008 0.078 Uiso 1 1 calc R . . . .
C35C C 0.7806(5) 0.438(3) 0.3413(15) 0.073(7) Uani 1 1 d . U . . .
H35C H 0.7815 0.5179 0.3522 0.088 Uiso 1 1 calc R . . . .
C36C C 0.8013(5) 0.362(2) 0.3586(12) 0.055(5) Uani 1 1 d . U . . .
H36C H 0.8165 0.3923 0.3797 0.067 Uiso 1 1 calc R . . . .
C41C C 0.8161(4) -0.2328(15) 0.5506(8) 0.027(4) Uani 1 1 d . U . . .
C42C C 0.7998(4) -0.3065(18) 0.5157(11) 0.045(5) Uani 1 1 d . . . . .
H42C H 0.7996 -0.3018 0.4698 0.054 Uiso 1 1 calc R . . . .
C43C C 0.7835(4) -0.3881(17) 0.5471(13) 0.051(6) Uani 1 1 d . . . . .
H43C H 0.7730 -0.4389 0.5218 0.061 Uiso 1 1 calc R . . . .
C44C C 0.7826(4) -0.3962(19) 0.6131(13) 0.055(6) Uani 1 1 d . . . . .
H44C H 0.7715 -0.4514 0.6338 0.066 Uiso 1 1 calc R . . . .
C45C C 0.7983(4) -0.3214(18) 0.6488(11) 0.045(5) Uani 1 1 d . . . . .
H45C H 0.7976 -0.3220 0.6947 0.054 Uiso 1 1 calc R . . . .
C46C C 0.8154(4) -0.2445(17) 0.6165(9) 0.040(5) Uani 1 1 d . . . . .
H46C H 0.8271 -0.1983 0.6417 0.048 Uiso 1 1 calc R . . . .
C51C C 0.9495(6) -0.242(2) 0.4760(16) 0.043(7) Uani 0.6 1 d D U P F 1
C51G C 0.9465(6) -0.285(3) 0.4624(16) 0.031(7) Uani 0.4 1 d D U P F 2
C52C C 0.9484(6) -0.362(2) 0.4726(13) 0.037(5) Uani 0.6 1 d D U P F 1
H52C H 0.9330 -0.3992 0.4563 0.044 Uiso 0.6 1 calc R . P F 1
C52G C 0.9398(7) -0.400(3) 0.4479(18) 0.042(9) Uani 0.4 1 d D U P F 2
H52G H 0.9227 -0.4184 0.4321 0.051 Uiso 0.4 1 calc R . P F 2
C53C C 0.9699(5) -0.429(2) 0.4932(15) 0.051(8) Uani 0.6 1 d D U P F 1
H53C H 0.9689 -0.5117 0.4913 0.061 Uiso 0.6 1 calc R . P F 1
C53G C 0.9585(7) -0.487(3) 0.457(2) 0.049(12) Uani 0.4 1 d D U P F 2
H53G H 0.9539 -0.5652 0.4471 0.059 Uiso 0.4 1 calc R . P F 2
C54C C 0.9928(6) -0.376(2) 0.5164(16) 0.044(5) Uani 0.6 1 d D U P F 1
H54C H 1.0077 -0.4216 0.5283 0.052 Uiso 0.6 1 calc R . P F 1
C54G C 0.9836(7) -0.462(3) 0.480(2) 0.056(14) Uani 0.4 1 d D U P F 2
H54G H 0.9961 -0.5226 0.4859 0.067 Uiso 0.4 1 calc R . P F 2
C55C C 0.9931(6) -0.255(2) 0.5216(16) 0.046(7) Uani 0.6 1 d D U P F 1
H55C H 1.0080 -0.2173 0.5404 0.055 Uiso 0.6 1 calc R . P F 1
C55G C 0.9899(7) -0.347(3) 0.4943(18) 0.041(6) Uani 0.4 1 d D U P F 2
H55G H 1.0069 -0.3290 0.5103 0.050 Uiso 0.4 1 calc R . P F 2
C56C C 0.9720(6) -0.188(3) 0.4996(17) 0.051(8) Uani 0.6 1 d D U P F 1
H56C H 0.9731 -0.1059 0.5006 0.061 Uiso 0.6 1 calc R . P F 1
C56G C 0.9715(6) -0.259(3) 0.4853(16) 0.032(7) Uani 0.4 1 d D U P F 2
H56G H 0.9760 -0.1808 0.4949 0.039 Uiso 0.4 1 calc R . P F 2
C61C C 0.9323(6) 0.197(3) 0.2521(13) 0.039(7) Uani 0.55 1 d D U P G 1
C61G C 0.9332(7) 0.226(3) 0.2673(16) 0.052(13) Uani 0.45 1 d D U P G 2
C62C C 0.9373(7) 0.144(3) 0.1933(14) 0.052(5) Uani 0.55 1 d D U P G 1
H62C H 0.9300 0.0707 0.1830 0.062 Uiso 0.55 1 calc R . P G 1
C62G C 0.9334(8) 0.221(4) 0.2000(18) 0.051(6) Uani 0.45 1 d D U P G 2
H62G H 0.9220 0.1674 0.1785 0.061 Uiso 0.45 1 calc R . P G 2
C63C C 0.9534(8) 0.202(3) 0.150(2) 0.078(14) Uani 0.55 1 d D U P G 1
H63C H 0.9579 0.1668 0.1097 0.094 Uiso 0.55 1 calc R . P G 1
C63G C 0.9498(8) 0.292(4) 0.164(2) 0.057(12) Uani 0.45 1 d D U P G 2
H63G H 0.9499 0.2884 0.1177 0.068 Uiso 0.45 1 calc R . P G 2
C64C C 0.9628(10) 0.312(3) 0.1643(19) 0.064(11) Uani 0.55 1 d D U P G 1
H64C H 0.9711 0.3571 0.1314 0.077 Uiso 0.55 1 calc R . P G 1
C64G C 0.9660(9) 0.369(4) 0.197(2) 0.055(11) Uani 0.45 1 d D U P G 2
H64G H 0.9772 0.4184 0.1725 0.066 Uiso 0.45 1 calc R . P G 2
C65C C 0.9604(8) 0.358(4) 0.2261(18) 0.056(6) Uani 0.55 1 d D U P G 1
H65C H 0.9707 0.4229 0.2397 0.068 Uiso 0.55 1 calc R . P G 1
C65G C 0.9665(9) 0.377(4) 0.264(2) 0.054(6) Uani 0.45 1 d D U P G 2
H65G H 0.9778 0.4304 0.2856 0.065 Uiso 0.45 1 calc R . P G 2
C66C C 0.9424(8) 0.305(3) 0.267(2) 0.052(5) Uani 0.55 1 d D U P G 1
H66C H 0.9370 0.3433 0.3059 0.063 Uiso 0.55 1 calc R . P G 1
C66G C 0.9499(7) 0.304(3) 0.298(2) 0.039(7) Uani 0.45 1 d D U P G 2
H66G H 0.9500 0.3068 0.3438 0.047 Uiso 0.45 1 calc R . P G 2
C71C C 0.8730(4) 0.2962(15) 0.4772(9) 0.034(4) Uani 1 1 d . . . . .
C72C C 0.8854(5) 0.3489(18) 0.4235(10) 0.051(6) Uani 1 1 d . . . . .
H72C H 0.8980 0.3056 0.3994 0.061 Uiso 1 1 calc R . . . .
C73C C 0.8798(7) 0.461(2) 0.4054(12) 0.071(9) Uani 1 1 d . . . . .
H73C H 0.8890 0.4962 0.3705 0.085 Uiso 1 1 calc R . . . .
C74C C 0.8617(7) 0.518(2) 0.4361(16) 0.079(10) Uani 1 1 d . . . . .
H74C H 0.8567 0.5928 0.4202 0.094 Uiso 1 1 calc R . . . .
C75C C 0.8493(7) 0.476(2) 0.4917(14) 0.082(11) Uani 1 1 d . . . . .
H75C H 0.8372 0.5219 0.5154 0.099 Uiso 1 1 calc R . . . .
C76C C 0.8552(5) 0.3659(19) 0.5105(11) 0.057(7) Uani 1 1 d . . . . .
H76C H 0.8469 0.3353 0.5480 0.069 Uiso 1 1 calc R . . . .
C81C C 0.8656(4) 0.1114(16) 0.5710(9) 0.033(4) Uani 1 1 d . . . . .
C82C C 0.8796(4) 0.0631(17) 0.6232(11) 0.044(5) Uani 1 1 d . . . . .
H82C H 0.8982 0.0540 0.6202 0.053 Uiso 1 1 calc R . . . .
C83C C 0.8664(7) 0.028(2) 0.6801(12) 0.068(9) Uani 1 1 d . . . . .
H83C H 0.8759 -0.0005 0.7164 0.081 Uiso 1 1 calc R . . . .
C84C C 0.8392(7) 0.036(2) 0.6817(12) 0.071(10) Uani 1 1 d . . . . .
H84C H 0.8302 0.0071 0.7188 0.086 Uiso 1 1 calc R . . . .
C85C C 0.8250(5) 0.082(2) 0.6333(11) 0.059(7) Uani 1 1 d . . . . .
H85C H 0.8064 0.0873 0.6366 0.071 Uiso 1 1 calc R . . . .
C86C C 0.8383(4) 0.1220(16) 0.5766(10) 0.039(5) Uani 1 1 d . . . . .
H86C H 0.8285 0.1563 0.5424 0.047 Uiso 1 1 calc R . . . .
C91C C 0.9158(4) 0.1795(15) 0.5252(9) 0.043(3) Uani 1 1 d D U . . .
C92C C 0.9314(6) 0.077(3) 0.5369(14) 0.045(8) Uani 0.5 1 d D U P H 1
H92C H 0.9237 0.0033 0.5271 0.054 Uiso 0.5 1 calc R . P H 1
C92G C 0.9394(5) 0.143(3) 0.4990(15) 0.042(4) Uani 0.5 1 d D U P H 2
H92G H 0.9388 0.0862 0.4657 0.050 Uiso 0.5 1 calc R . P H 2
C93C C 0.9573(6) 0.077(4) 0.5619(17) 0.050(9) Uani 0.5 1 d D U P H 1
H93C H 0.9667 0.0066 0.5674 0.060 Uiso 0.5 1 calc R . P H 1
C93G C 0.9637(7) 0.184(3) 0.5176(15) 0.041(5) Uani 0.5 1 d D U P H 2
H93G H 0.9789 0.1539 0.4964 0.049 Uiso 0.5 1 calc R . P H 2
C94C C 0.9690(8) 0.185(3) 0.579(2) 0.054(9) Uani 0.5 1 d D U P H 1
H94C H 0.9859 0.1891 0.5978 0.064 Uiso 0.5 1 calc R . P H 1
C94G C 0.9673(8) 0.266(3) 0.5653(15) 0.046(5) Uani 0.5 1 d D U P H 2
H94G H 0.9840 0.2944 0.5791 0.056 Uiso 0.5 1 calc R . P H 2
C95C C 0.9541(8) 0.286(4) 0.565(2) 0.056(11) Uani 0.5 1 d D U P H 1
H95C H 0.9621 0.3593 0.5724 0.068 Uiso 0.5 1 calc R . P H 1
C95G C 0.9435(6) 0.302(3) 0.5905(18) 0.046(5) Uani 0.5 1 d D U P H 2
H95G H 0.9441 0.3598 0.6234 0.055 Uiso 0.5 1 calc R . P H 2
C96C C 0.9282(7) 0.284(3) 0.5412(19) 0.045(8) Uani 0.5 1 d D U P H 1
H96C H 0.9189 0.3549 0.5360 0.054 Uiso 0.5 1 calc R . P H 1
C96G C 0.9188(8) 0.262(2) 0.5728(14) 0.046(5) Uani 0.5 1 d D U P H 2
H96G H 0.9036 0.2927 0.5937 0.055 Uiso 0.5 1 calc R . P H 2
O3S O 0.7329(4) 0.4146(16) 0.5216(10) 0.075(4) Uani 1 1 d . U . . .
C1S C 0.7093(7) 0.558(3) 0.4650(17) 0.092(9) Uani 1 1 d . U . . .
H1SA H 0.6997 0.5709 0.4244 0.139 Uiso 1 1 calc GR . . . .
H1SB H 0.7250 0.6082 0.4659 0.139 Uiso 1 1 calc GR . . . .
H1SC H 0.6979 0.5778 0.5016 0.139 Uiso 1 1 calc GR . . . .
C2S C 0.7170(7) 0.441(3) 0.4693(18) 0.087(8) Uani 1 1 d . U . . .
H2SA H 0.7010 0.3920 0.4717 0.105 Uiso 1 1 calc R . . . .
H2SB H 0.7265 0.4196 0.4292 0.105 Uiso 1 1 calc R . . . .
C4S C 0.7431(10) 0.306(3) 0.527(2) 0.138(16) Uani 1 1 d . U . . .
H4SA H 0.7541 0.2912 0.4883 0.165 Uiso 1 1 calc R . . . .
H4SB H 0.7283 0.2499 0.5256 0.165 Uiso 1 1 calc R . . . .
C5S C 0.7588(8) 0.281(3) 0.584(2) 0.111(11) Uani 1 1 d . U . . .
H5SA H 0.7695 0.2112 0.5763 0.167 Uiso 1 1 calc GR . . . .
H5SB H 0.7472 0.2672 0.6211 0.167 Uiso 1 1 calc GR . . . .
H5SC H 0.7704 0.3471 0.5934 0.167 Uiso 1 1 calc GR . . . .
O13S O 0.2320(3) 0.0845(16) 0.5146(10) 0.076(5) Uani 1 1 d . U . . .
C11S C 0.2099(8) -0.060(3) 0.5715(19) 0.105(11) Uani 1 1 d . U . . .
H11A H 0.1994 -0.0787 0.5330 0.158 Uiso 1 1 calc GR . . . .
H11B H 0.1994 -0.0743 0.6104 0.158 Uiso 1 1 calc GR . . . .
H11C H 0.2258 -0.1082 0.5724 0.158 Uiso 1 1 calc GR . . . .
C12S C 0.2173(6) 0.060(2) 0.5694(17) 0.081(7) Uani 1 1 d . U . . .
H12D H 0.2013 0.1094 0.5696 0.097 Uiso 1 1 calc R . . . .
H12E H 0.2277 0.0798 0.6084 0.097 Uiso 1 1 calc R . . . .
C14S C 0.2404(8) 0.196(3) 0.509(2) 0.115(12) Uani 1 1 d . U . . .
H14A H 0.2491 0.2181 0.5505 0.138 Uiso 1 1 calc R . . . .
H14B H 0.2247 0.2470 0.5047 0.138 Uiso 1 1 calc R . . . .
C15S C 0.2586(9) 0.223(3) 0.456(2) 0.135(15) Uani 1 1 d . U . . .
H15A H 0.2485 0.2364 0.4163 0.202 Uiso 1 1 calc GR . . . .
H15B H 0.2705 0.1564 0.4495 0.202 Uiso 1 1 calc GR . . . .
H15C H 0.2689 0.2921 0.4666 0.202 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 P1 2.433(5) . ?
Ir1 N1 2.043(15) . ?
Ir1 N2 2.053(14) . ?
Ir1 N3 2.028(14) . ?
Ir1 N4 2.050(13) . ?
Ir1 C1 2.021(18) . ?
I1 Cu1 2.295(3) . ?
Cu1 C1 2.004(19) . ?
Cu1 C2 2.005(19) . ?
P1 C71 1.825(19) . ?
P1 C81 1.85(2) . ?
P1 C91 1.83(2) . ?
N1 C11 1.35(2) . ?
N1 C14 1.42(2) . ?
N2 C16 1.39(2) . ?
N2 C19 1.36(2) . ?
N3 C21 1.37(2) . ?
N3 C24 1.40(2) . ?
N4 C26 1.35(2) . ?
N4 C29 1.40(2) . ?
C1 C2 1.24(2) . ?
C2 C3 1.44(2) . ?
C3 C4 1.38(3) . ?
C3 C8 1.37(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.39(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.35(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.42(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.37(3) . ?
C8 H8 0.9500 . ?
C11 C12 1.42(3) . ?
C11 C30 1.36(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.32(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.49(3) . ?
C14 C15 1.33(2) . ?
C15 C16 1.39(3) . ?
C15 C41 1.48(3) . ?
C16 C17 1.46(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.44(2) . ?
C19 C20 1.39(3) . ?
C20 C21 1.42(2) . ?
C20 C51 1.49(2) . ?
C21 C22 1.41(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.35(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.41(3) . ?
C24 C25 1.39(3) . ?
C25 C26 1.43(2) . ?
C25 C61 1.46(3) . ?
C26 C27 1.46(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.35(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.48(2) . ?
C29 C30 1.35(3) . ?
C30 C31 1.51(3) . ?
C31 C32 1.38(3) . ?
C31 C36 1.42(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.36(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.36(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.37(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.30(3) . ?
C36 H36 0.9500 . ?
C41 C42 1.34(3) . ?
C41 C46 1.40(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.42(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.34(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.33(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.47(4) . ?
C46 H46 0.9500 . ?
C51 C52 1.40(2) . ?
C51 C56 1.35(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.39(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.38(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.36(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.38(3) . ?
C56 H56 0.9500 . ?
C61 C62 1.37(3) . ?
C61 C66 1.38(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.40(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.35(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.32(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.45(3) . ?
C66 H66 0.9500 . ?
C71 C72 1.37(3) . ?
C71 C76 1.44(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.42(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.30(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.34(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.40(3) . ?
C76 H76 0.9500 . ?
C81 C82 1.38(3) . ?
C81 C86 1.39(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.34(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.46(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.39(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.40(3) . ?
C86 H86 0.9500 . ?
C91 C92 1.39(3) . ?
C91 C96 1.39(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.36(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.38(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.40(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.38(4) . ?
C96 H96 0.9500 . ?
Ir1A P1A 2.429(5) . ?
Ir1A N1A 2.075(16) . ?
Ir1A N2A 2.048(14) . ?
Ir1A N3A 2.051(17) . ?
Ir1A N4A 2.065(15) . ?
Ir1A C1A 2.041(17) . ?
I1A Cu1A 2.368(3) . ?
Cu1A C1A 1.997(18) . ?
Cu1A C2A 2.03(2) . ?
P1A C71A 1.80(2) . ?
P1A C81A 1.792(19) . ?
P1A C91A 1.797(19) . ?
N1A C11A 1.37(2) . ?
N1A C14A 1.36(2) . ?
N2A C16A 1.39(2) . ?
N2A C19A 1.37(2) . ?
N3A C21A 1.39(2) . ?
N3A C24A 1.37(2) . ?
N4A C26A 1.40(2) . ?
N4A C29A 1.34(2) . ?
C1A C2A 1.21(3) . ?
C2A C3A 1.45(3) . ?
C3A C4A 1.39(3) . ?
C3A C8A 1.38(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.38(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.41(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.33(4) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.30(3) . ?
C8A H8A 0.9500 . ?
C11A C12A 1.42(2) . ?
C11A C30A 1.39(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.35(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.44(3) . ?
C14A C15A 1.38(3) . ?
C15A C16A 1.40(3) . ?
C15A C41A 1.45(2) . ?
C16A C17A 1.46(2) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.36(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.43(3) . ?
C19A C20A 1.40(3) . ?
C20A C21A 1.43(3) . ?
C20A C51A 1.43(3) . ?
C21A C22A 1.41(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.35(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.48(3) . ?
C24A C25A 1.34(3) . ?
C25A C26A 1.40(3) . ?
C25A C61A 1.53(4) . ?
C25A C61E 1.54(8) . ?
C26A C27A 1.45(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.30(3) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.46(3) . ?
C29A C30A 1.37(2) . ?
C30A C31A 1.55(2) . ?
C31A C32A 1.41(3) . ?
C31A C36A 1.31(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.49(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.44(4) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.31(4) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.36(3) . ?
C36A H36A 0.9500 . ?
C41A C42A 1.45(3) . ?
C41A C46A 1.37(3) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.37(3) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.35(3) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.35(3) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.40(3) . ?
C46A H46A 0.9500 . ?
C51A C52A 1.368(18) . ?
C51A C56A 1.388(18) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.412(19) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.376(19) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.383(19) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.376(18) . ?
C56A H56A 0.9500 . ?
C61A C62A 1.38(2) . ?
C61A C66A 1.38(2) . ?
C61E C62E 1.38(4) . ?
C61E C66E 1.39(4) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.39(2) . ?
C62E H62E 0.9500 . ?
C62E C63E 1.39(4) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.38(3) . ?
C63E H63E 0.9500 . ?
C63E C64E 1.39(4) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.38(2) . ?
C64E H64E 0.9500 . ?
C64E C65E 1.39(4) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.38(2) . ?
C65E H65E 0.9500 . ?
C65E C66E 1.39(4) . ?
C66A H66A 0.9500 . ?
C66E H66E 0.9500 . ?
C71A C72A 1.41(3) . ?
C71A C76A 1.39(3) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.38(3) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.34(4) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.32(4) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.35(3) . ?
C76A H76A 0.9500 . ?
C81A C82A 1.41(3) . ?
C81A C86A 1.41(3) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.46(4) . ?
C83A H83A 0.9500 . ?
C83A C84A 1.29(4) . ?
C84A H84A 0.9500 . ?
C84A C85A 1.40(4) . ?
C85A H85A 0.9500 . ?
C85A C86A 1.42(3) . ?
C86A H86A 0.9500 . ?
C91A C92A 1.39(2) . ?
C91A C92E 1.46(2) . ?
C91A C96A 1.37(2) . ?
C91A C96E 1.42(3) . ?
C92A H92A 0.9500 . ?
C92A C93A 1.37(2) . ?
C92E H92E 0.9500 . ?
C92E C93E 1.44(3) . ?
C93A H93A 0.9500 . ?
C93A C94A 1.37(2) . ?
C93E H93E 0.9500 . ?
C93E C94E 1.44(3) . ?
C94A H94A 0.9500 . ?
C94A C95A 1.37(2) . ?
C94E H94E 0.9500 . ?
C94E C95E 1.44(3) . ?
C95A H95A 0.9500 . ?
C95A C96A 1.37(2) . ?
C95E H95E 0.9500 . ?
C95E C96E 1.44(3) . ?
C96A H96A 0.9500 . ?
C96E H96E 0.9500 . ?
Ir1B P1B 2.429(5) . ?
Ir1B N1B 2.034(15) . ?
Ir1B N2B 2.053(14) . ?
Ir1B N3B 2.038(16) . ?
Ir1B N4B 2.060(13) . ?
Ir1B C1B 2.062(18) . ?
I1B Cu1B 2.277(4) . ?
Cu1B C1B 1.97(2) . ?
Cu1B C2B 1.98(2) . ?
P1B C71B 1.845(19) . ?
P1B C81B 1.795(19) . ?
P1B C91B 1.851(18) . ?
N1B C11B 1.36(2) . ?
N1B C14B 1.41(2) . ?
N2B C16B 1.37(2) . ?
N2B C19B 1.39(2) . ?
N3B C21B 1.38(2) . ?
N3B C24B 1.39(2) . ?
N4B C26B 1.36(2) . ?
N4B C29B 1.37(2) . ?
C1B C2B 1.18(2) . ?
C2B C3B 1.47(3) . ?
C3B C4B 1.38(3) . ?
C3B C8B 1.40(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.39(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.38(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.35(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.36(3) . ?
C8B H8B 0.9500 . ?
C11B C12B 1.40(3) . ?
C11B C30B 1.38(2) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.37(3) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.44(3) . ?
C14B C15B 1.35(3) . ?
C15B C16B 1.41(3) . ?
C15B C41B 1.51(5) . ?
C15B C41F 1.47(3) . ?
C16B C17B 1.45(2) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.31(3) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.42(2) . ?
C19B C20B 1.39(3) . ?
C20B C21B 1.43(2) . ?
C20B C51B 1.49(3) . ?
C21B C22B 1.40(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.36(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.40(3) . ?
C24B C25B 1.41(3) . ?
C25B C26B 1.38(2) . ?
C25B C61B 1.50(3) . ?
C26B C27B 1.49(2) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.30(3) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.47(2) . ?
C29B C30B 1.42(3) . ?
C30B C31B 1.52(3) . ?
C31B C32B 1.37(3) . ?
C31B C36B 1.37(3) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.37(3) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.37(4) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.36(4) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.35(3) . ?
C36B H36B 0.9500 . ?
C41B C42B 1.41(2) . ?
C41B C46B 1.41(2) . ?
C41F C42F 1.371(16) . ?
C41F C46F 1.36(2) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.41(2) . ?
C42F H42F 0.9500 . ?
C42F C43F 1.372(19) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.40(2) . ?
C43F H43F 0.9500 . ?
C43F C44F 1.37(2) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.41(2) . ?
C44F H44F 0.9500 . ?
C44F C45F 1.37(2) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.41(2) . ?
C45F H45F 0.9500 . ?
C45F C46F 1.38(2) . ?
C46B H46B 0.9500 . ?
C46F H46F 0.9500 . ?
C51B C52B 1.41(2) . ?
C51B C56B 1.36(2) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.38(3) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.37(3) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.37(3) . ?
C55B H55B 0.9500 . ?
C55B C56B 1.38(3) . ?
C56B H56B 0.9500 . ?
C61B C62B 1.37(3) . ?
C61B C66B 1.39(3) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.40(3) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.35(3) . ?
C64B H64B 0.9500 . ?
C64B C65B 1.28(3) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.45(3) . ?
C66B H66B 0.9500 . ?
C71B C72B 1.42(3) . ?
C71B C76B 1.36(3) . ?
C72B H72B 0.9500 . ?
C72B C73B 1.41(3) . ?
C73B H73B 0.9500 . ?
C73B C74B 1.43(4) . ?
C74B H74B 0.9500 . ?
C74B C75B 1.42(4) . ?
C75B H75B 0.9500 . ?
C75B C76B 1.39(3) . ?
C76B H76B 0.9500 . ?
C81B C82B 1.46(3) . ?
C81B C86B 1.38(3) . ?
C82B H82B 0.9500 . ?
C82B C83B 1.41(4) . ?
C83B H83B 0.9500 . ?
C83B C84B 1.43(3) . ?
C84B H84B 0.9500 . ?
C84B C85B 1.39(3) . ?
C85B H85B 0.9500 . ?
C85B C86B 1.33(3) . ?
C86B H86B 0.9500 . ?
C91B C92B 1.34(3) . ?
C91B C96B 1.37(3) . ?
C92B H92B 0.9500 . ?
C92B C93B 1.37(3) . ?
C93B H93B 0.9500 . ?
C93B C94B 1.34(3) . ?
C94B H94B 0.9500 . ?
C94B C95B 1.32(3) . ?
C95B H95B 0.9500 . ?
C95B C96B 1.39(3) . ?
C96B H96B 0.9500 . ?
Ir1C P1C 2.425(5) . ?
Ir1C N1C 2.064(16) . ?
Ir1C N2C 2.035(15) . ?
Ir1C N3C 2.050(15) . ?
Ir1C N4C 2.055(16) . ?
Ir1C C1C 2.06(2) . ?
I1C Cu1C 2.351(3) . ?
Cu1C C1C 1.97(2) . ?
Cu1C C2C 2.02(2) . ?
P1C C71C 1.817(18) . ?
P1C C81C 1.798(18) . ?
P1C C91C 1.79(2) . ?
N1C C11C 1.36(2) . ?
N1C C14C 1.36(2) . ?
N2C C16C 1.41(2) . ?
N2C C19C 1.38(2) . ?
N3C C21C 1.42(2) . ?
N3C C24C 1.37(2) . ?
N4C C26C 1.38(2) . ?
N4C C29C 1.37(2) . ?
C1C C2C 1.21(3) . ?
C2C C3C 1.42(3) . ?
C3C C4C 1.41(3) . ?
C3C C8C 1.39(3) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.41(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.41(4) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.27(4) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.31(3) . ?
C8C H8C 0.9500 . ?
C11C C12C 1.45(2) . ?
C11C C30C 1.42(3) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.35(3) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.48(2) . ?
C14C C15C 1.36(2) . ?
C15C C16C 1.44(2) . ?
C15C C41C 1.45(2) . ?
C16C C17C 1.45(3) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.35(3) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.43(3) . ?
C19C C20G 1.39(4) . ?
C19C C20C 1.43(3) . ?
C20G C21C 1.32(4) . ?
C20G C51C 1.50(4) . ?
C20C C21C 1.44(3) . ?
C20C C51G 1.51(4) . ?
C21C C22C 1.41(2) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.33(3) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.43(3) . ?
C24C C25C 1.37(3) . ?
C25C C26C 1.37(3) . ?
C25C C61C 1.54(3) . ?
C25C C61G 1.55(3) . ?
C26C C27C 1.47(3) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.29(3) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.48(2) . ?
C29C C30C 1.34(2) . ?
C30C C31C 1.532(19) . ?
C31C C32C 1.37(3) . ?
C31C C36C 1.33(3) . ?
C32C H32C 0.9500 . ?
C32C C33C 1.51(3) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.38(4) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.25(4) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.41(3) . ?
C36C H36C 0.9500 . ?
C41C C42C 1.39(3) . ?
C41C C46C 1.37(3) . ?
C42C H42C 0.9500 . ?
C42C C43C 1.41(3) . ?
C43C H43C 0.9500 . ?
C43C C44C 1.37(3) . ?
C44C H44C 0.9500 . ?
C44C C45C 1.39(3) . ?
C45C H45C 0.9500 . ?
C45C C46C 1.41(3) . ?
C46C H46C 0.9500 . ?
C51C C52C 1.38(2) . ?
C51C C56C 1.39(2) . ?
C51G C52G 1.39(2) . ?
C51G C56G 1.38(2) . ?
C52C H52C 0.9500 . ?
C52C C53C 1.40(2) . ?
C52G H52G 0.9500 . ?
C52G C53G 1.39(2) . ?
C53C H53C 0.9500 . ?
C53C C54C 1.39(2) . ?
C53G H53G 0.9500 . ?
C53G C54G 1.39(2) . ?
C54C H54C 0.9500 . ?
C54C C55C 1.40(2) . ?
C54G H54G 0.9500 . ?
C54G C55G 1.39(2) . ?
C55C H55C 0.9500 . ?
C55C C56C 1.39(2) . ?
C55G H55G 0.9500 . ?
C55G C56G 1.39(2) . ?
C56C H56C 0.9500 . ?
C56G H56G 0.9500 . ?
C61C C62C 1.38(2) . ?
C61C C66C 1.38(2) . ?
C61G C62G 1.39(3) . ?
C61G C66G 1.39(3) . ?
C62C H62C 0.9500 . ?
C62C C63C 1.39(2) . ?
C62G H62G 0.9500 . ?
C62G C63G 1.39(3) . ?
C63C H63C 0.9500 . ?
C63C C64C 1.38(3) . ?
C63G H63G 0.9500 . ?
C63G C64G 1.39(3) . ?
C64C H64C 0.9500 . ?
C64C C65C 1.39(2) . ?
C64G H64G 0.9500 . ?
C64G C65G 1.39(3) . ?
C65C H65C 0.9500 . ?
C65C C66C 1.39(2) . ?
C65G H65G 0.9500 . ?
C65G C66G 1.38(3) . ?
C66C H66C 0.9500 . ?
C66G H66G 0.9500 . ?
C71C C72C 1.41(3) . ?
C71C C76C 1.39(3) . ?
C72C H72C 0.9500 . ?
C72C C73C 1.37(3) . ?
C73C H73C 0.9500 . ?
C73C C74C 1.29(4) . ?
C74C H74C 0.9500 . ?
C74C C75C 1.40(5) . ?
C75C H75C 0.9500 . ?
C75C C76C 1.35(3) . ?
C76C H76C 0.9500 . ?
C81C C82C 1.41(3) . ?
C81C C86C 1.40(3) . ?
C82C H82C 0.9500 . ?
C82C C83C 1.41(3) . ?
C83C H83C 0.9500 . ?
C83C C84C 1.38(4) . ?
C84C H84C 0.9500 . ?
C84C C85C 1.34(4) . ?
C85C H85C 0.9500 . ?
C85C C86C 1.43(3) . ?
C86C H86C 0.9500 . ?
C91C C92C 1.44(2) . ?
C91C C92G 1.38(2) . ?
C91C C96C 1.39(2) . ?
C91C C96G 1.38(2) . ?
C92C H92C 0.9500 . ?
C92C C93C 1.41(2) . ?
C92G H92G 0.9500 . ?
C92G C93G 1.37(2) . ?
C93C H93C 0.9500 . ?
C93C C94C 1.41(2) . ?
C93G H93G 0.9500 . ?
C93G C94G 1.38(2) . ?
C94C H94C 0.9500 . ?
C94C C95C 1.41(2) . ?
C94G H94G 0.9500 . ?
C94G C95G 1.38(2) . ?
C95C H95C 0.9500 . ?
C95C C96C 1.40(2) . ?
C95G H95G 0.9500 . ?
C95G C96G 1.38(2) . ?
C96C H96C 0.9500 . ?
C96G H96G 0.9500 . ?
O3S C2S 1.38(4) . ?
O3S C4S 1.35(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.41(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.46(5) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
O13S C12S 1.38(4) . ?
O13S C14S 1.36(4) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S C12S 1.43(4) . ?
C12S H12D 0.9900 . ?
C12S H12E 0.9900 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C14S C15S 1.47(5) . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 P1 88.0(4) . . ?
N1 Ir1 N2 90.9(6) . . ?
N1 Ir1 N4 89.1(6) . . ?
N2 Ir1 P1 89.6(4) . . ?
N3 Ir1 P1 95.4(4) . . ?
N3 Ir1 N1 176.5(5) . . ?
N3 Ir1 N2 89.3(6) . . ?
N3 Ir1 N4 90.5(6) . . ?
N4 Ir1 P1 93.5(4) . . ?
N4 Ir1 N2 176.9(6) . . ?
C1 Ir1 P1 178.5(5) . . ?
C1 Ir1 N1 92.5(7) . . ?
C1 Ir1 N2 88.9(6) . . ?
C1 Ir1 N3 84.0(6) . . ?
C1 Ir1 N4 87.9(6) . . ?
C1 Cu1 I1 170.4(5) . . ?
C2 Cu1 I1 151.8(5) . . ?
C2 Cu1 C1 36.1(7) . . ?
C71 P1 Ir1 107.6(6) . . ?
C71 P1 C81 107.3(9) . . ?
C71 P1 C91 104.0(9) . . ?
C81 P1 Ir1 117.4(6) . . ?
C91 P1 Ir1 120.9(7) . . ?
C91 P1 C81 98.2(9) . . ?
C11 N1 Ir1 126.7(12) . . ?
C11 N1 C14 110.2(15) . . ?
C14 N1 Ir1 123.1(12) . . ?
C16 N2 Ir1 124.2(12) . . ?
C19 N2 Ir1 126.4(12) . . ?
C19 N2 C16 109.2(14) . . ?
C21 N3 Ir1 127.9(12) . . ?
C21 N3 C24 106.0(14) . . ?
C24 N3 Ir1 126.0(11) . . ?
C26 N4 Ir1 126.1(11) . . ?
C26 N4 C29 109.3(13) . . ?
C29 N4 Ir1 124.5(11) . . ?
Cu1 C1 Ir1 121.2(9) . . ?
C2 C1 Ir1 166.8(17) . . ?
C2 C1 Cu1 72.0(13) . . ?
C1 C2 Cu1 71.9(12) . . ?
C1 C2 C3 161(2) . . ?
C3 C2 Cu1 126.4(15) . . ?
C4 C3 C2 122.6(18) . . ?
C8 C3 C2 120.1(18) . . ?
C8 C3 C4 117.3(17) . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.2(18) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(19) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(18) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(18) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 121.3(19) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N1 C11 C12 107.6(15) . . ?
N1 C11 C30 126.2(17) . . ?
C30 C11 C12 126.1(17) . . ?
C11 C12 H12 124.8 . . ?
C13 C12 C11 110.5(18) . . ?
C13 C12 H12 124.8 . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 108.0(18) . . ?
C14 C13 H13 126.0 . . ?
N1 C14 C13 103.6(14) . . ?
C15 C14 N1 129.9(18) . . ?
C15 C14 C13 126.5(18) . . ?
C14 C15 C16 123.1(19) . . ?
C14 C15 C41 118.9(19) . . ?
C16 C15 C41 118.0(17) . . ?
N2 C16 C15 128.2(16) . . ?
N2 C16 C17 106.6(15) . . ?
C15 C16 C17 125.2(17) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 C16 107.8(16) . . ?
C18 C17 H17 126.1 . . ?
C17 C18 H18 126.1 . . ?
C17 C18 C19 107.7(16) . . ?
C19 C18 H18 126.1 . . ?
N2 C19 C18 108.6(16) . . ?
N2 C19 C20 126.4(16) . . ?
C20 C19 C18 124.5(17) . . ?
C19 C20 C21 124.7(17) . . ?
C19 C20 C51 118.9(15) . . ?
C21 C20 C51 116.2(16) . . ?
N3 C21 C20 124.8(17) . . ?
N3 C21 C22 110.1(15) . . ?
C22 C21 C20 124.8(17) . . ?
C21 C22 H22 126.5 . . ?
C23 C22 C21 107.0(17) . . ?
C23 C22 H22 126.5 . . ?
C22 C23 H23 125.6 . . ?
C22 C23 C24 108.9(17) . . ?
C24 C23 H23 125.6 . . ?
N3 C24 C23 107.9(15) . . ?
C25 C24 N3 126.5(17) . . ?
C25 C24 C23 125.5(18) . . ?
C24 C25 C26 123.2(17) . . ?
C24 C25 C61 117.7(17) . . ?
C26 C25 C61 119.1(15) . . ?
N4 C26 C25 127.5(15) . . ?
N4 C26 C27 109.7(14) . . ?
C25 C26 C27 122.7(15) . . ?
C26 C27 H27 126.9 . . ?
C28 C27 C26 106.2(15) . . ?
C28 C27 H27 126.9 . . ?
C27 C28 H28 125.6 . . ?
C27 C28 C29 108.8(16) . . ?
C29 C28 H28 125.6 . . ?
N4 C29 C28 105.6(15) . . ?
C30 C29 N4 127.1(16) . . ?
C30 C29 C28 126.9(17) . . ?
C11 C30 C31 115.3(17) . . ?
C29 C30 C11 125.7(18) . . ?
C29 C30 C31 119.0(17) . . ?
C32 C31 C30 121.7(19) . . ?
C32 C31 C36 115.9(18) . . ?
C36 C31 C30 122.1(18) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 122(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 121.0 . . ?
C34 C33 C32 118(2) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122(2) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119(2) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 118.8 . . ?
C35 C36 C31 122(2) . . ?
C35 C36 H36 118.8 . . ?
C42 C41 C15 121(2) . . ?
C42 C41 C46 119(2) . . ?
C46 C41 C15 119(2) . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 122(3) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 120(3) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 122(3) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 120(3) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 118(3) . . ?
C41 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
C52 C51 C20 119.5(15) . . ?
C56 C51 C20 121.0(16) . . ?
C56 C51 C52 119.4(16) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 C51 119.0(17) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(19) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.4(18) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.3(18) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 121.3(18) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C62 C61 C25 121.2(17) . . ?
C62 C61 C66 120.3(19) . . ?
C66 C61 C25 118.5(17) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120(2) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 121(2) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 120(2) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 118.6 . . ?
C64 C65 C66 123(2) . . ?
C66 C65 H65 118.6 . . ?
C61 C66 C65 116.5(19) . . ?
C61 C66 H66 121.8 . . ?
C65 C66 H66 121.8 . . ?
C72 C71 P1 122.0(15) . . ?
C72 C71 C76 118.8(18) . . ?
C76 C71 P1 118.8(15) . . ?
C71 C72 H72 120.5 . . ?
C71 C72 C73 119(2) . . ?
C73 C72 H72 120.5 . . ?
C72 C73 H73 119.2 . . ?
C74 C73 C72 122(2) . . ?
C74 C73 H73 119.2 . . ?
C73 C74 H74 119.2 . . ?
C73 C74 C75 122(2) . . ?
C75 C74 H74 119.2 . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121(2) . . ?
C76 C75 H75 119.3 . . ?
C71 C76 H76 121.4 . . ?
C75 C76 C71 117(2) . . ?
C75 C76 H76 121.4 . . ?
C82 C81 P1 125.7(16) . . ?
C82 C81 C86 118.2(19) . . ?
C86 C81 P1 116.0(15) . . ?
C81 C82 H82 118.2 . . ?
C83 C82 C81 124(2) . . ?
C83 C82 H82 118.2 . . ?
C82 C83 H83 120.7 . . ?
C82 C83 C84 119(2) . . ?
C84 C83 H83 120.7 . . ?
C83 C84 H84 120.5 . . ?
C85 C84 C83 119(2) . . ?
C85 C84 H84 120.5 . . ?
C84 C85 H85 120.3 . . ?
C84 C85 C86 119(2) . . ?
C86 C85 H85 120.3 . . ?
C81 C86 C85 121(2) . . ?
C81 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
C92 C91 P1 122.2(17) . . ?
C92 C91 C96 120.1(19) . . ?
C96 C91 P1 117.5(14) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 121(2) . . ?
C93 C92 H92 119.7 . . ?
C92 C93 H93 119.2 . . ?
C92 C93 C94 121.6(19) . . ?
C94 C93 H93 119.2 . . ?
C93 C94 H94 121.2 . . ?
C93 C94 C95 118(2) . . ?
C95 C94 H94 121.2 . . ?
C94 C95 H95 119.1 . . ?
C96 C95 C94 122(2) . . ?
C96 C95 H95 119.1 . . ?
C91 C96 H96 120.9 . . ?
C95 C96 C91 118.2(19) . . ?
C95 C96 H96 120.9 . . ?
N1A Ir1A P1A 89.6(4) . . ?
N2A Ir1A P1A 91.5(4) . . ?
N2A Ir1A N1A 89.8(6) . . ?
N2A Ir1A N3A 90.8(6) . . ?
N2A Ir1A N4A 176.2(6) . . ?
N3A Ir1A P1A 96.1(4) . . ?
N3A Ir1A N1A 174.2(6) . . ?
N3A Ir1A N4A 89.5(6) . . ?
N4A Ir1A P1A 92.2(4) . . ?
N4A Ir1A N1A 89.5(6) . . ?
C1A Ir1A P1A 178.0(5) . . ?
C1A Ir1A N1A 89.9(7) . . ?
C1A Ir1A N2A 86.5(6) . . ?
C1A Ir1A N3A 84.4(6) . . ?
C1A Ir1A N4A 89.8(7) . . ?
C1A Cu1A I1A 172.3(6) . . ?
C1A Cu1A C2A 34.9(8) . . ?
C2A Cu1A I1A 151.9(6) . . ?
C71A P1A Ir1A 115.1(6) . . ?
C81A P1A Ir1A 109.4(6) . . ?
C81A P1A C71A 108.1(9) . . ?
C81A P1A C91A 103.2(8) . . ?
C91A P1A Ir1A 121.3(6) . . ?
C91A P1A C71A 98.4(9) . . ?
C11A N1A Ir1A 125.9(12) . . ?
C14A N1A Ir1A 125.5(12) . . ?
C14A N1A C11A 108.5(15) . . ?
C16A N2A Ir1A 125.5(12) . . ?
C19A N2A Ir1A 125.9(11) . . ?
C19A N2A C16A 108.5(14) . . ?
C21A N3A Ir1A 126.0(13) . . ?
C24A N3A Ir1A 125.5(13) . . ?
C24A N3A C21A 108.6(16) . . ?
C26A N4A Ir1A 125.0(12) . . ?
C29A N4A Ir1A 125.3(12) . . ?
C29A N4A C26A 109.5(15) . . ?
Cu1A C1A Ir1A 117.4(9) . . ?
C2A C1A Ir1A 167.1(19) . . ?
C2A C1A Cu1A 74.1(15) . . ?
C1A C2A Cu1A 71.0(14) . . ?
C1A C2A C3A 166(3) . . ?
C3A C2A Cu1A 122.8(18) . . ?
C4A C3A C2A 123(2) . . ?
C8A C3A C2A 122(2) . . ?
C8A C3A C4A 115(2) . . ?
C3A C4A H4A 118.2 . . ?
C5A C4A C3A 124(3) . . ?
C5A C4A H4A 118.2 . . ?
C4A C5A H5A 121.9 . . ?
C4A C5A C6A 116(3) . . ?
C6A C5A H5A 121.9 . . ?
C5A C6A H6A 120.5 . . ?
C7A C6A C5A 119(3) . . ?
C7A C6A H6A 120.5 . . ?
C6A C7A H7A 118.3 . . ?
C8A C7A C6A 123(3) . . ?
C8A C7A H7A 118.3 . . ?
C3A C8A H8A 118.9 . . ?
C7A C8A C3A 122(3) . . ?
C7A C8A H8A 118.9 . . ?
N1A C11A C12A 108.8(16) . . ?
N1A C11A C30A 123.8(16) . . ?
C30A C11A C12A 127.4(17) . . ?
C11A C12A H12A 126.6 . . ?
C13A C12A C11A 106.8(17) . . ?
C13A C12A H12A 126.6 . . ?
C12A C13A H13A 125.9 . . ?
C12A C13A C14A 108.3(17) . . ?
C14A C13A H13A 125.9 . . ?
N1A C14A C13A 107.4(16) . . ?
N1A C14A C15A 128.0(16) . . ?
C15A C14A C13A 124.4(17) . . ?
C14A C15A C16A 123.5(16) . . ?
C14A C15A C41A 119.6(17) . . ?
C16A C15A C41A 116.7(17) . . ?
N2A C16A C15A 127.4(16) . . ?
N2A C16A C17A 107.9(15) . . ?
C15A C16A C17A 124.6(17) . . ?
C16A C17A H17A 126.9 . . ?
C18A C17A C16A 106.3(17) . . ?
C18A C17A H17A 126.9 . . ?
C17A C18A H18A 125.4 . . ?
C17A C18A C19A 109.1(18) . . ?
C19A C18A H18A 125.4 . . ?
N2A C19A C18A 108.0(16) . . ?
N2A C19A C20A 126.7(17) . . ?
C20A C19A C18A 125.1(19) . . ?
C19A C20A C21A 125(2) . . ?
C19A C20A C51A 119.2(18) . . ?
C21A C20A C51A 115.7(19) . . ?
N3A C21A C20A 125.3(18) . . ?
N3A C21A C22A 109.3(17) . . ?
C22A C21A C20A 125.2(19) . . ?
C21A C22A H22A 126.4 . . ?
C23A C22A C21A 107.2(18) . . ?
C23A C22A H22A 126.4 . . ?
C22A C23A H23A 125.7 . . ?
C22A C23A C24A 108.6(17) . . ?
C24A C23A H23A 125.7 . . ?
N3A C24A C23A 106.0(16) . . ?
C25A C24A N3A 129.0(18) . . ?
C25A C24A C23A 125.0(16) . . ?
C24A C25A C26A 124.3(18) . . ?
C24A C25A C61A 123(2) . . ?
C24A C25A C61E 115(3) . . ?
C26A C25A C61A 113(2) . . ?
C26A C25A C61E 119(3) . . ?
N4A C26A C27A 105.5(17) . . ?
C25A C26A N4A 126.2(17) . . ?
C25A C26A C27A 128.3(17) . . ?
C26A C27A H27A 125.4 . . ?
C28A C27A C26A 109.2(19) . . ?
C28A C27A H27A 125.4 . . ?
C27A C28A H28A 125.8 . . ?
C27A C28A C29A 108.4(17) . . ?
C29A C28A H28A 125.8 . . ?
N4A C29A C28A 107.3(15) . . ?
N4A C29A C30A 127.0(16) . . ?
C30A C29A C28A 125.7(15) . . ?
C11A C30A C31A 115.5(16) . . ?
C29A C30A C11A 127.7(17) . . ?
C29A C30A C31A 116.7(16) . . ?
C32A C31A C30A 118(2) . . ?
C36A C31A C30A 122(2) . . ?
C36A C31A C32A 121(2) . . ?
C31A C32A H32A 123.3 . . ?
C31A C32A C33A 113(2) . . ?
C33A C32A H32A 123.3 . . ?
C32A C33A H33A 119.6 . . ?
C34A C33A C32A 121(2) . . ?
C34A C33A H33A 119.6 . . ?
C33A C34A H34A 120.6 . . ?
C35A C34A C33A 119(2) . . ?
C35A C34A H34A 120.6 . . ?
C34A C35A H35A 120.1 . . ?
C34A C35A C36A 120(3) . . ?
C36A C35A H35A 120.1 . . ?
C31A C36A C35A 126(3) . . ?
C31A C36A H36A 116.9 . . ?
C35A C36A H36A 116.9 . . ?
C15A C41A C42A 117.9(17) . . ?
C46A C41A C15A 126.9(17) . . ?
C46A C41A C42A 115.1(17) . . ?
C41A C42A H42A 120.5 . . ?
C43A C42A C41A 119(2) . . ?
C43A C42A H42A 120.5 . . ?
C42A C43A H43A 118.5 . . ?
C44A C43A C42A 123(2) . . ?
C44A C43A H43A 118.5 . . ?
C43A C44A H44A 120.0 . . ?
C43A C44A C45A 120(2) . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.8 . . ?
C44A C45A C46A 118(2) . . ?
C46A C45A H45A 120.8 . . ?
C41A C46A C45A 124(2) . . ?
C41A C46A H46A 117.9 . . ?
C45A C46A H46A 117.9 . . ?
C52A C51A C20A 123(2) . . ?
C52A C51A C56A 118(2) . . ?
C56A C51A C20A 119.0(19) . . ?
C51A C52A H52A 120.0 . . ?
C51A C52A C53A 120(2) . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.9 . . ?
C54A C53A C52A 118(2) . . ?
C54A C53A H53A 120.9 . . ?
C53A C54A H54A 118.1 . . ?
C53A C54A C55A 124(2) . . ?
C55A C54A H54A 118.1 . . ?
C54A C55A H55A 122.7 . . ?
C56A C55A C54A 115(2) . . ?
C56A C55A H55A 122.7 . . ?
C51A C56A H56A 117.9 . . ?
C55A C56A C51A 124(2) . . ?
C55A C56A H56A 117.9 . . ?
C62A C61A C25A 121(3) . . ?
C62A C61A C66A 118(4) . . ?
C66A C61A C25A 121(2) . . ?
C62E C61E C25A 124(5) . . ?
C62E C61E C66E 117(7) . . ?
C66E C61E C25A 119(5) . . ?
C61A C62A H62A 118.9 . . ?
C61A C62A C63A 122(3) . . ?
C63A C62A H62A 118.9 . . ?
C61E C62E H62E 118.1 . . ?
C61E C62E C63E 124(6) . . ?
C63E C62E H62E 118.1 . . ?
C62A C63A H63A 122.6 . . ?
C64A C63A C62A 115(4) . . ?
C64A C63A H63A 122.6 . . ?
C62E C63E H63E 123.3 . . ?
C64E C63E C62E 113(6) . . ?
C64E C63E H63E 123.3 . . ?
C63A C64A H64A 116.4 . . ?
C63A C64A C65A 127(4) . . ?
C65A C64A H64A 116.4 . . ?
C63E C64E H64E 115.6 . . ?
C63E C64E C65E 129(6) . . ?
C65E C64E H64E 115.6 . . ?
C64A C65A H65A 123.5 . . ?
C66A C65A C64A 113(4) . . ?
C66A C65A H65A 123.5 . . ?
C64E C65E H65E 124.0 . . ?
C66E C65E C64E 112(6) . . ?
C66E C65E H65E 124.0 . . ?
C61A C66A C65A 124(4) . . ?
C61A C66A H66A 117.8 . . ?
C65A C66A H66A 117.8 . . ?
C61E C66E C65E 125(7) . . ?
C61E C66E H66E 117.5 . . ?
C65E C66E H66E 117.5 . . ?
C72A C71A P1A 117.7(16) . . ?
C76A C71A P1A 127.0(17) . . ?
C76A C71A C72A 115.1(19) . . ?
C71A C72A H72A 119.8 . . ?
C73A C72A C71A 120(2) . . ?
C73A C72A H72A 119.8 . . ?
C72A C73A H73A 119.6 . . ?
C74A C73A C72A 121(3) . . ?
C74A C73A H73A 119.6 . . ?
C73A C74A H74A 119.9 . . ?
C75A C74A C73A 120(2) . . ?
C75A C74A H74A 119.9 . . ?
C74A C75A H75A 119.2 . . ?
C74A C75A C76A 122(3) . . ?
C76A C75A H75A 119.2 . . ?
C71A C76A H76A 119.0 . . ?
C75A C76A C71A 122(2) . . ?
C75A C76A H76A 119.0 . . ?
C82A C81A P1A 120.6(16) . . ?
C82A C81A C86A 118.2(19) . . ?
C86A C81A P1A 121.1(14) . . ?
C81A C82A H82A 121.8 . . ?
C81A C82A C83A 116(2) . . ?
C83A C82A H82A 121.8 . . ?
C82A C83A H83A 119.0 . . ?
C84A C83A C82A 122(3) . . ?
C84A C83A H83A 119.0 . . ?
C83A C84A H84A 117.5 . . ?
C83A C84A C85A 125(3) . . ?
C85A C84A H84A 117.5 . . ?
C84A C85A H85A 123.0 . . ?
C84A C85A C86A 114(2) . . ?
C86A C85A H85A 123.0 . . ?
C81A C86A C85A 124(2) . . ?
C81A C86A H86A 118.0 . . ?
C85A C86A H86A 118.0 . . ?
C92A C91A P1A 127.2(17) . . ?
C92E C91A P1A 114.1(19) . . ?
C96A C91A P1A 119.7(18) . . ?
C96A C91A C92A 112(2) . . ?
C96E C91A P1A 129(2) . . ?
C96E C91A C92E 117(3) . . ?
C91A C92A H92A 118.0 . . ?
C93A C92A C91A 124(3) . . ?
C93A C92A H92A 118.0 . . ?
C91A C92E H92E 115.1 . . ?
C93E C92E C91A 130(4) . . ?
C93E C92E H92E 115.1 . . ?
C92A C93A H93A 118.7 . . ?
C94A C93A C92A 123(3) . . ?
C94A C93A H93A 118.7 . . ?
C92E C93E H93E 123.0 . . ?
C92E C93E C94E 114(4) . . ?
C94E C93E H93E 123.0 . . ?
C93A C94A H94A 123.0 . . ?
C93A C94A C95A 114(3) . . ?
C95A C94A H94A 123.0 . . ?
C93E C94E H94E 123.1 . . ?
C95E C94E C93E 114(4) . . ?
C95E C94E H94E 123.1 . . ?
C94A C95A H95A 118.5 . . ?
C94A C95A C96A 123(3) . . ?
C96A C95A H95A 118.5 . . ?
C94E C95E H95E 113.0 . . ?
C94E C95E C96E 134(4) . . ?
C96E C95E H95E 113.0 . . ?
C91A C96A C95A 124(3) . . ?
C91A C96A H96A 118.1 . . ?
C95A C96A H96A 118.1 . . ?
C91A C96E C95E 111(4) . . ?
C91A C96E H96E 124.4 . . ?
C95E C96E H96E 124.4 . . ?
N1B Ir1B P1B 87.9(4) . . ?
N1B Ir1B N2B 90.1(6) . . ?
N1B Ir1B N3B 177.2(6) . . ?
N1B Ir1B N4B 89.4(6) . . ?
N1B Ir1B C1B 92.7(7) . . ?
N2B Ir1B P1B 90.7(4) . . ?
N2B Ir1B N4B 176.1(6) . . ?
N2B Ir1B C1B 87.4(6) . . ?
N3B Ir1B P1B 94.8(4) . . ?
N3B Ir1B N2B 90.1(6) . . ?
N3B Ir1B N4B 90.1(6) . . ?
N3B Ir1B C1B 84.5(7) . . ?
N4B Ir1B P1B 93.2(4) . . ?
N4B Ir1B C1B 88.8(6) . . ?
C1B Ir1B P1B 178.0(5) . . ?
C1B Cu1B I1B 171.5(6) . . ?
C1B Cu1B C2B 34.7(7) . . ?
C2B Cu1B I1B 152.7(6) . . ?
C71B P1B Ir1B 117.2(6) . . ?
C71B P1B C91B 108.0(9) . . ?
C81B P1B Ir1B 122.1(6) . . ?
C81B P1B C71B 98.2(9) . . ?
C81B P1B C91B 103.2(9) . . ?
C91B P1B Ir1B 106.7(6) . . ?
C11B N1B Ir1B 127.8(11) . . ?
C11B N1B C14B 107.7(15) . . ?
C14B N1B Ir1B 124.4(12) . . ?
C16B N2B Ir1B 125.9(12) . . ?
C16B N2B C19B 107.2(15) . . ?
C19B N2B Ir1B 126.9(12) . . ?
C21B N3B Ir1B 127.2(12) . . ?
C21B N3B C24B 105.4(16) . . ?
C24B N3B Ir1B 127.4(13) . . ?
C26B N4B Ir1B 125.2(12) . . ?
C26B N4B C29B 109.2(14) . . ?
C29B N4B Ir1B 125.5(12) . . ?
Cu1B C1B Ir1B 120.5(9) . . ?
C2B C1B Ir1B 165.9(18) . . ?
C2B C1B Cu1B 73.5(14) . . ?
C1B C2B Cu1B 71.8(14) . . ?
C1B C2B C3B 163(2) . . ?
C3B C2B Cu1B 125.2(15) . . ?
C4B C3B C2B 123.1(19) . . ?
C4B C3B C8B 117.0(18) . . ?
C8B C3B C2B 119.9(18) . . ?
C3B C4B H4B 118.6 . . ?
C3B C4B C5B 123(2) . . ?
C5B C4B H4B 118.6 . . ?
C4B C5B H5B 121.4 . . ?
C6B C5B C4B 117.3(19) . . ?
C6B C5B H5B 121.4 . . ?
C5B C6B H6B 119.2 . . ?
C7B C6B C5B 121.6(19) . . ?
C7B C6B H6B 119.2 . . ?
C6B C7B H7B 119.7 . . ?
C6B C7B C8B 121(2) . . ?
C8B C7B H7B 119.7 . . ?
C3B C8B H8B 119.7 . . ?
C7B C8B C3B 120.5(19) . . ?
C7B C8B H8B 119.7 . . ?
N1B C11B C12B 109.3(16) . . ?
N1B C11B C30B 125.2(16) . . ?
C30B C11B C12B 125.3(18) . . ?
C11B C12B H12B 125.7 . . ?
C13B C12B C11B 108.6(19) . . ?
C13B C12B H12B 125.7 . . ?
C12B C13B H13B 126.4 . . ?
C12B C13B C14B 107.2(18) . . ?
C14B C13B H13B 126.4 . . ?
N1B C14B C13B 107.0(16) . . ?
C15B C14B N1B 129.3(19) . . ?
C15B C14B C13B 123.7(19) . . ?
C14B C15B C16B 122.6(19) . . ?
C14B C15B C41B 119(2) . . ?
C14B C15B C41F 117.2(19) . . ?
C16B C15B C41B 118.1(18) . . ?
C16B C15B C41F 120.1(17) . . ?
N2B C16B C15B 127.2(16) . . ?
N2B C16B C17B 106.8(17) . . ?
C15B C16B C17B 126.0(17) . . ?
C16B C17B H17B 125.3 . . ?
C18B C17B C16B 109.4(16) . . ?
C18B C17B H17B 125.3 . . ?
C17B C18B H18B 126.2 . . ?
C17B C18B C19B 107.6(17) . . ?
C19B C18B H18B 126.2 . . ?
N2B C19B C18B 108.9(17) . . ?
N2B C19B C20B 124.3(16) . . ?
C20B C19B C18B 126.2(18) . . ?
C19B C20B C21B 127.2(17) . . ?
C19B C20B C51B 118.7(16) . . ?
C21B C20B C51B 114.1(16) . . ?
N3B C21B C20B 123.9(17) . . ?
N3B C21B C22B 109.9(15) . . ?
C22B C21B C20B 125.8(17) . . ?
C21B C22B H22B 126.4 . . ?
C23B C22B C21B 107.3(17) . . ?
C23B C22B H22B 126.4 . . ?
C22B C23B H23B 126.1 . . ?
C22B C23B C24B 107.8(17) . . ?
C24B C23B H23B 126.1 . . ?
N3B C24B C23B 109.6(16) . . ?
N3B C24B C25B 123.6(18) . . ?
C23B C24B C25B 126.8(17) . . ?
C24B C25B C61B 115.1(16) . . ?
C26B C25B C24B 126.1(17) . . ?
C26B C25B C61B 118.7(15) . . ?
N4B C26B C25B 127.4(16) . . ?
N4B C26B C27B 107.6(15) . . ?
C25B C26B C27B 124.9(16) . . ?
C26B C27B H27B 126.5 . . ?
C28B C27B C26B 106.9(16) . . ?
C28B C27B H27B 126.5 . . ?
C27B C28B H28B 125.3 . . ?
C27B C28B C29B 109.4(17) . . ?
C29B C28B H28B 125.3 . . ?
N4B C29B C28B 106.7(16) . . ?
N4B C29B C30B 126.4(16) . . ?
C30B C29B C28B 126.9(17) . . ?
C11B C30B C29B 125.0(17) . . ?
C11B C30B C31B 117.9(16) . . ?
C29B C30B C31B 117.0(16) . . ?
C32B C31B C30B 121.2(18) . . ?
C36B C31B C30B 119.8(18) . . ?
C36B C31B C32B 119(2) . . ?
C31B C32B H32B 119.2 . . ?
C31B C32B C33B 122(2) . . ?
C33B C32B H32B 119.2 . . ?
C32B C33B H33B 121.2 . . ?
C34B C33B C32B 118(3) . . ?
C34B C33B H33B 121.2 . . ?
C33B C34B H34B 119.6 . . ?
C35B C34B C33B 121(2) . . ?
C35B C34B H34B 119.6 . . ?
C34B C35B H35B 119.6 . . ?
C36B C35B C34B 121(2) . . ?
C36B C35B H35B 119.6 . . ?
C31B C36B H36B 120.0 . . ?
C35B C36B C31B 120(2) . . ?
C35B C36B H36B 120.0 . . ?
C42B C41B C15B 116(3) . . ?
C42B C41B C46B 126(4) . . ?
C46B C41B C15B 118(3) . . ?
C42F C41F C15B 124(2) . . ?
C46F C41F C15B 125(2) . . ?
C46F C41F C42F 111(3) . . ?
C41B C42B H42B 122.0 . . ?
C43B C42B C41B 116(4) . . ?
C43B C42B H42B 122.0 . . ?
C41F C42F H42F 116.3 . . ?
C41F C42F C43F 127(2) . . ?
C43F C42F H42F 116.3 . . ?
C42B C43B H43B 120.3 . . ?
C44B C43B C42B 119(3) . . ?
C44B C43B H43B 120.3 . . ?
C42F C43F H43F 120.8 . . ?
C44F C43F C42F 118(2) . . ?
C44F C43F H43F 120.8 . . ?
C43B C44B H44B 117.9 . . ?
C43B C44B C45B 124(3) . . ?
C45B C44B H44B 117.9 . . ?
C43F C44F H44F 121.2 . . ?
C43F C44F C45F 118(2) . . ?
C45F C44F H44F 121.2 . . ?
C44B C45B H45B 121.1 . . ?
C44B C45B C46B 118(3) . . ?
C46B C45B H45B 121.1 . . ?
C44F C45F H45F 120.0 . . ?
C44F C45F C46F 120(3) . . ?
C46F C45F H45F 120.0 . . ?
C41B C46B H46B 121.5 . . ?
C45B C46B C41B 117(3) . . ?
C45B C46B H46B 121.5 . . ?
C41F C46F C45F 126(3) . . ?
C41F C46F H46F 117.2 . . ?
C45F C46F H46F 117.2 . . ?
C52B C51B C20B 119.1(15) . . ?
C56B C51B C20B 123.2(16) . . ?
C56B C51B C52B 117.7(17) . . ?
C51B C52B H52B 119.9 . . ?
C53B C52B C51B 120.1(18) . . ?
C53B C52B H52B 119.9 . . ?
C52B C53B H53B 119.9 . . ?
C54B C53B C52B 120.3(19) . . ?
C54B C53B H53B 119.9 . . ?
C53B C54B H54B 120.1 . . ?
C55B C54B C53B 119.9(17) . . ?
C55B C54B H54B 120.1 . . ?
C54B C55B H55B 120.4 . . ?
C54B C55B C56B 119.3(17) . . ?
C56B C55B H55B 120.4 . . ?
C51B C56B C55B 122.8(18) . . ?
C51B C56B H56B 118.6 . . ?
C55B C56B H56B 118.6 . . ?
C62B C61B C25B 120.6(18) . . ?
C62B C61B C66B 119.7(18) . . ?
C66B C61B C25B 119.7(18) . . ?
C61B C62B H62B 120.3 . . ?
C61B C62B C63B 119(2) . . ?
C63B C62B H62B 120.3 . . ?
C62B C63B H63B 119.8 . . ?
C64B C63B C62B 120(2) . . ?
C64B C63B H63B 119.8 . . ?
C63B C64B H64B 119.1 . . ?
C65B C64B C63B 122(2) . . ?
C65B C64B H64B 119.1 . . ?
C64B C65B H65B 119.3 . . ?
C64B C65B C66B 121(2) . . ?
C66B C65B H65B 119.3 . . ?
C61B C66B C65B 117(2) . . ?
C61B C66B H66B 121.4 . . ?
C65B C66B H66B 121.4 . . ?
C72B C71B P1B 114.3(15) . . ?
C76B C71B P1B 124.0(15) . . ?
C76B C71B C72B 121.6(18) . . ?
C71B C72B H72B 121.1 . . ?
C73B C72B C71B 118(2) . . ?
C73B C72B H72B 121.1 . . ?
C72B C73B H73B 119.4 . . ?
C72B C73B C74B 121(2) . . ?
C74B C73B H73B 119.4 . . ?
C73B C74B H74B 121.1 . . ?
C75B C74B C73B 118(2) . . ?
C75B C74B H74B 121.1 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B C74B 120(2) . . ?
C76B C75B H75B 120.0 . . ?
C71B C76B C75B 121(2) . . ?
C71B C76B H76B 119.4 . . ?
C75B C76B H76B 119.4 . . ?
C82B C81B P1B 117.1(14) . . ?
C86B C81B P1B 126.2(16) . . ?
C86B C81B C82B 116.5(18) . . ?
C81B C82B H82B 120.4 . . ?
C83B C82B C81B 119(2) . . ?
C83B C82B H82B 120.4 . . ?
C82B C83B H83B 119.8 . . ?
C82B C83B C84B 120(2) . . ?
C84B C83B H83B 119.8 . . ?
C83B C84B H84B 121.1 . . ?
C85B C84B C83B 118(2) . . ?
C85B C84B H84B 121.1 . . ?
C84B C85B H85B 119.1 . . ?
C86B C85B C84B 121.8(18) . . ?
C86B C85B H85B 119.1 . . ?
C81B C86B H86B 117.9 . . ?
C85B C86B C81B 124.2(19) . . ?
C85B C86B H86B 117.9 . . ?
C92B C91B P1B 121.1(15) . . ?
C92B C91B C96B 118.8(18) . . ?
C96B C91B P1B 120.1(14) . . ?
C91B C92B H92B 118.0 . . ?
C91B C92B C93B 124(2) . . ?
C93B C92B H92B 118.0 . . ?
C92B C93B H93B 121.4 . . ?
C94B C93B C92B 117(2) . . ?
C94B C93B H93B 121.4 . . ?
C93B C94B H94B 120.1 . . ?
C95B C94B C93B 120(2) . . ?
C95B C94B H94B 120.1 . . ?
C94B C95B H95B 117.9 . . ?
C94B C95B C96B 124(2) . . ?
C96B C95B H95B 117.9 . . ?
C91B C96B C95B 116(2) . . ?
C91B C96B H96B 122.0 . . ?
C95B C96B H96B 122.0 . . ?
N1C Ir1C P1C 89.3(5) . . ?
N2C Ir1C P1C 91.5(4) . . ?
N2C Ir1C N1C 90.2(6) . . ?
N2C Ir1C N3C 90.3(6) . . ?
N2C Ir1C N4C 176.3(6) . . ?
N2C Ir1C C1C 85.7(6) . . ?
N3C Ir1C P1C 96.6(4) . . ?
N3C Ir1C N1C 174.1(6) . . ?
N3C Ir1C N4C 89.3(6) . . ?
N3C Ir1C C1C 84.7(7) . . ?
N4C Ir1C P1C 92.2(4) . . ?
N4C Ir1C N1C 89.8(6) . . ?
N4C Ir1C C1C 90.7(7) . . ?
C1C Ir1C P1C 176.9(5) . . ?
C1C Ir1C N1C 89.4(7) . . ?
C1C Cu1C I1C 172.4(6) . . ?
C1C Cu1C C2C 35.1(8) . . ?
C2C Cu1C I1C 151.7(6) . . ?
C71C P1C Ir1C 115.4(6) . . ?
C81C P1C Ir1C 110.2(6) . . ?
C81C P1C C71C 106.6(9) . . ?
C91C P1C Ir1C 120.5(6) . . ?
C91C P1C C71C 98.8(9) . . ?
C91C P1C C81C 104.0(9) . . ?
C11C N1C Ir1C 125.5(12) . . ?
C11C N1C C14C 109.8(15) . . ?
C14C N1C Ir1C 124.6(12) . . ?
C16C N2C Ir1C 126.5(12) . . ?
C19C N2C Ir1C 126.8(11) . . ?
C19C N2C C16C 106.6(14) . . ?
C21C N3C Ir1C 125.5(11) . . ?
C24C N3C Ir1C 126.8(12) . . ?
C24C N3C C21C 107.6(14) . . ?
C26C N4C Ir1C 125.2(13) . . ?
C29C N4C Ir1C 125.3(11) . . ?
C29C N4C C26C 109.4(16) . . ?
Cu1C C1C Ir1C 118.2(10) . . ?
C2C C1C Ir1C 166.5(18) . . ?
C2C C1C Cu1C 74.7(14) . . ?
C1C C2C Cu1C 70.2(14) . . ?
C1C C2C C3C 165(2) . . ?
C3C C2C Cu1C 124.6(16) . . ?
C4C C3C C2C 122(2) . . ?
C8C C3C C2C 124(2) . . ?
C8C C3C C4C 115(2) . . ?
C3C C4C H4C 118.8 . . ?
C5C C4C C3C 122(2) . . ?
C5C C4C H4C 118.8 . . ?
C4C C5C H5C 122.0 . . ?
C4C C5C C6C 116(3) . . ?
C6C C5C H5C 122.0 . . ?
C5C C6C H6C 120.5 . . ?
C7C C6C C5C 119(3) . . ?
C7C C6C H6C 120.5 . . ?
C6C C7C H7C 116.7 . . ?
C6C C7C C8C 127(3) . . ?
C8C C7C H7C 116.7 . . ?
C3C C8C H8C 119.6 . . ?
C7C C8C C3C 121(3) . . ?
C7C C8C H8C 119.6 . . ?
N1C C11C C12C 108.3(16) . . ?
N1C C11C C30C 125.8(16) . . ?
C30C C11C C12C 125.8(16) . . ?
C11C C12C H12C 126.2 . . ?
C13C C12C C11C 107.6(16) . . ?
C13C C12C H12C 126.2 . . ?
C12C C13C H13C 126.4 . . ?
C12C C13C C14C 107.1(16) . . ?
C14C C13C H13C 126.4 . . ?
N1C C14C C13C 107.0(16) . . ?
N1C C14C C15C 130.3(17) . . ?
C15C C14C C13C 122.5(16) . . ?
C14C C15C C16C 123.0(16) . . ?
C14C C15C C41C 121.0(16) . . ?
C16C C15C C41C 116.0(16) . . ?
N2C C16C C15C 124.9(16) . . ?
N2C C16C C17C 108.8(15) . . ?
C15C C16C C17C 125.9(16) . . ?
C16C C17C H17C 126.8 . . ?
C18C C17C C16C 106.4(17) . . ?
C18C C17C H17C 126.8 . . ?
C17C C18C H18C 125.3 . . ?
C17C C18C C19C 109.4(18) . . ?
C19C C18C H18C 125.3 . . ?
N2C C19C C18C 108.7(15) . . ?
N2C C19C C20G 123(2) . . ?
N2C C19C C20C 129(2) . . ?
C20G C19C C18C 128(2) . . ?
C20C C19C C18C 122(2) . . ?
C19C C20G C51C 115(3) . . ?
C21C C20G C19C 131(3) . . ?
C21C C20G C51C 114(3) . . ?
C19C C20C C21C 119(3) . . ?
C19C C20C C51G 119(3) . . ?
C21C C20C C51G 121(3) . . ?
N3C C21C C20C 128(2) . . ?
C20G C21C N3C 123(2) . . ?
C20G C21C C22C 129(2) . . ?
C22C C21C N3C 107.7(15) . . ?
C22C C21C C20C 124(2) . . ?
C21C C22C H22C 126.2 . . ?
C23C C22C C21C 107.6(18) . . ?
C23C C22C H22C 126.2 . . ?
C22C C23C H23C 125.0 . . ?
C22C C23C C24C 110.1(17) . . ?
C24C C23C H23C 125.0 . . ?
N3C C24C C23C 106.7(16) . . ?
C25C C24C N3C 125.2(18) . . ?
C25C C24C C23C 127.3(17) . . ?
C24C C25C C26C 126.5(19) . . ?
C24C C25C C61C 116(2) . . ?
C24C C25C C61G 117(2) . . ?
C26C C25C C61C 118(2) . . ?
C26C C25C C61G 115(2) . . ?
N4C C26C C27C 106.0(16) . . ?
C25C C26C N4C 126.5(19) . . ?
C25C C26C C27C 127.3(17) . . ?
C26C C27C H27C 125.1 . . ?
C28C C27C C26C 109.7(17) . . ?
C28C C27C H27C 125.1 . . ?
C27C C28C H28C 126.0 . . ?
C27C C28C C29C 107.9(17) . . ?
C29C C28C H28C 126.0 . . ?
N4C C29C C28C 106.7(15) . . ?
C30C C29C N4C 127.6(16) . . ?
C30C C29C C28C 125.7(17) . . ?
C11C C30C C31C 116.3(15) . . ?
C29C C30C C11C 125.3(16) . . ?
C29C C30C C31C 118.3(16) . . ?
C32C C31C C30C 118(2) . . ?
C36C C31C C30C 119(2) . . ?
C36C C31C C32C 122.9(19) . . ?
C31C C32C H32C 122.8 . . ?
C31C C32C C33C 114(2) . . ?
C33C C32C H32C 122.8 . . ?
C32C C33C H33C 121.3 . . ?
C34C C33C C32C 117(2) . . ?
C34C C33C H33C 121.3 . . ?
C33C C34C H34C 117.6 . . ?
C35C C34C C33C 125(3) . . ?
C35C C34C H34C 117.6 . . ?
C34C C35C H35C 120.1 . . ?
C34C C35C C36C 120(3) . . ?
C36C C35C H35C 120.1 . . ?
C31C C36C C35C 121(3) . . ?
C31C C36C H36C 119.6 . . ?
C35C C36C H36C 119.6 . . ?
C42C C41C C15C 118.1(16) . . ?
C46C C41C C15C 125.6(16) . . ?
C46C C41C C42C 116.2(17) . . ?
C41C C42C H42C 119.5 . . ?
C41C C42C C43C 121(2) . . ?
C43C C42C H42C 119.5 . . ?
C42C C43C H43C 119.1 . . ?
C44C C43C C42C 122(2) . . ?
C44C C43C H43C 119.1 . . ?
C43C C44C H44C 121.1 . . ?
C43C C44C C45C 118(2) . . ?
C45C C44C H44C 121.1 . . ?
C44C C45C H45C 120.3 . . ?
C44C C45C C46C 119(2) . . ?
C46C C45C H45C 120.3 . . ?
C41C C46C C45C 123.4(19) . . ?
C41C C46C H46C 118.3 . . ?
C45C C46C H46C 118.3 . . ?
C52C C51C C20G 120(4) . . ?
C52C C51C C56C 120(2) . . ?
C56C C51C C20G 120(4) . . ?
C52G C51G C20C 124(5) . . ?
C56G C51G C20C 115(5) . . ?
C56G C51G C52G 120(3) . . ?
C51C C52C H52C 120.0 . . ?
C51C C52C C53C 120(2) . . ?
C53C C52C H52C 120.0 . . ?
C51G C52G H52G 120.5 . . ?
C53G C52G C51G 119(3) . . ?
C53G C52G H52G 120.5 . . ?
C52C C53C H53C 119.6 . . ?
C54C C53C C52C 121(3) . . ?
C54C C53C H53C 119.6 . . ?
C52G C53G H53G 119.2 . . ?
C52G C53G C54G 122(3) . . ?
C54G C53G H53G 119.2 . . ?
C53C C54C H54C 120.9 . . ?
C53C C54C C55C 118(2) . . ?
C55C C54C H54C 120.9 . . ?
C53G C54G H54G 120.8 . . ?
C55G C54G C53G 118(3) . . ?
C55G C54G H54G 120.8 . . ?
C54C C55C H55C 119.7 . . ?
C56C C55C C54C 121(2) . . ?
C56C C55C H55C 119.7 . . ?
C54G C55G H55G 119.7 . . ?
C54G C55G C56G 121(3) . . ?
C56G C55G H55G 119.7 . . ?
C51C C56C C55C 120(3) . . ?
C51C C56C H56C 119.9 . . ?
C55C C56C H56C 119.9 . . ?
C51G C56G C55G 120(3) . . ?
C51G C56G H56G 120.0 . . ?
C55G C56G H56G 120.0 . . ?
C62C C61C C25C 123(3) . . ?
C62C C61C C66C 122(3) . . ?
C66C C61C C25C 115(2) . . ?
C62G C61G C25C 118(3) . . ?
C66G C61G C25C 124(3) . . ?
C66G C61G C62G 118(3) . . ?
C61C C62C H62C 120.9 . . ?
C61C C62C C63C 118(3) . . ?
C63C C62C H62C 120.9 . . ?
C61G C62G H62G 119.3 . . ?
C63G C62G C61G 121(4) . . ?
C63G C62G H62G 119.3 . . ?
C62C C63C H63C 120.0 . . ?
C64C C63C C62C 120(4) . . ?
C64C C63C H63C 120.0 . . ?
C62G C63G H63G 121.2 . . ?
C64G C63G C62G 118(5) . . ?
C64G C63G H63G 121.2 . . ?
C63C C64C H64C 119.4 . . ?
C63C C64C C65C 121(4) . . ?
C65C C64C H64C 119.4 . . ?
C63G C64G H64G 118.4 . . ?
C63G C64G C65G 123(5) . . ?
C65G C64G H64G 118.4 . . ?
C64C C65C H65C 121.5 . . ?
C64C C65C C66C 117(4) . . ?
C66C C65C H65C 121.5 . . ?
C64G C65G H65G 121.6 . . ?
C66G C65G C64G 117(5) . . ?
C66G C65G H65G 121.6 . . ?
C61C C66C C65C 120(3) . . ?
C61C C66C H66C 120.1 . . ?
C65C C66C H66C 120.1 . . ?
C61G C66G H66G 118.7 . . ?
C65G C66G C61G 123(4) . . ?
C65G C66G H66G 118.7 . . ?
C72C C71C P1C 117.4(14) . . ?
C76C C71C P1C 126.9(16) . . ?
C76C C71C C72C 115.7(18) . . ?
C71C C72C H72C 119.2 . . ?
C73C C72C C71C 122(2) . . ?
C73C C72C H72C 119.2 . . ?
C72C C73C H73C 120.3 . . ?
C74C C73C C72C 119(3) . . ?
C74C C73C H73C 120.3 . . ?
C73C C74C H74C 118.6 . . ?
C73C C74C C75C 123(2) . . ?
C75C C74C H74C 118.6 . . ?
C74C C75C H75C 121.2 . . ?
C76C C75C C74C 118(3) . . ?
C76C C75C H75C 121.2 . . ?
C71C C76C H76C 118.7 . . ?
C75C C76C C71C 123(3) . . ?
C75C C76C H76C 118.7 . . ?
C82C C81C P1C 119.3(16) . . ?
C86C C81C P1C 122.4(14) . . ?
C86C C81C C82C 118.2(18) . . ?
C81C C82C H82C 119.7 . . ?
C81C C82C C83C 121(2) . . ?
C83C C82C H82C 119.7 . . ?
C82C C83C H83C 120.7 . . ?
C84C C83C C82C 119(2) . . ?
C84C C83C H83C 120.7 . . ?
C83C C84C H84C 118.5 . . ?
C85C C84C C83C 123(2) . . ?
C85C C84C H84C 118.5 . . ?
C84C C85C H85C 120.5 . . ?
C84C C85C C86C 119(2) . . ?
C86C C85C H85C 120.5 . . ?
C81C C86C C85C 121(2) . . ?
C81C C86C H86C 119.7 . . ?
C85C C86C H86C 119.7 . . ?
C92C C91C P1C 113.6(18) . . ?
C92G C91C P1C 128.7(19) . . ?
C96C C91C P1C 131(2) . . ?
C96C C91C C92C 115(3) . . ?
C96G C91C P1C 117(2) . . ?
C96G C91C C92G 113(3) . . ?
C91C C92C H92C 117.8 . . ?
C93C C92C C91C 124(3) . . ?
C93C C92C H92C 117.8 . . ?
C91C C92G H92G 117.8 . . ?
C93G C92G C91C 124(3) . . ?
C93G C92G H92G 117.8 . . ?
C92C C93C H93C 120.5 . . ?
C92C C93C C94C 119(4) . . ?
C94C C93C H93C 120.5 . . ?
C92G C93G H93G 118.2 . . ?
C92G C93G C94G 124(4) . . ?
C94G C93G H93G 118.2 . . ?
C93C C94C H94C 121.8 . . ?
C95C C94C C93C 116(4) . . ?
C95C C94C H94C 121.8 . . ?
C93G C94G H94G 124.5 . . ?
C93G C94G C95G 111(4) . . ?
C95G C94G H94G 124.5 . . ?
C94C C95C H95C 118.1 . . ?
C96C C95C C94C 124(4) . . ?
C96C C95C H95C 118.1 . . ?
C94G C95G H95G 116.7 . . ?
C94G C95G C96G 127(4) . . ?
C96G C95G H95G 116.7 . . ?
C91C C96C C95C 121(3) . . ?
C91C C96C H96C 119.3 . . ?
C95C C96C H96C 119.3 . . ?
C91C C96G C95G 121(3) . . ?
C91C C96G H96G 119.5 . . ?
C95G C96G H96G 119.5 . . ?
C4S O3S C2S 119(3) . . ?
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 . . ?
O3S C2S C1S 115(3) . . ?
O3S C2S H2SA 108.5 . . ?
O3S C2S H2SB 108.5 . . ?
C1S C2S H2SA 108.5 . . ?
C1S C2S H2SB 108.5 . . ?
H2SA C2S H2SB 107.5 . . ?
O3S C4S H4SA 108.0 . . ?
O3S C4S H4SB 108.0 . . ?
O3S C4S C5S 117(3) . . ?
H4SA C4S H4SB 107.2 . . ?
C5S C4S H4SA 108.0 . . ?
C5S C4S H4SB 108.0 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C14S O13S C12S 115(2) . . ?
H11A C11S H11B 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C12S C11S H11A 109.5 . . ?
C12S C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
O13S C12S C11S 111(2) . . ?
O13S C12S H12D 109.4 . . ?
O13S C12S H12E 109.4 . . ?
C11S C12S H12D 109.4 . . ?
C11S C12S H12E 109.4 . . ?
H12D C12S H12E 108.0 . . ?
O13S C14S H14A 108.1 . . ?
O13S C14S H14B 108.1 . . ?
O13S C14S C15S 117(3) . . ?
H14A C14S H14B 107.3 . . ?
C15S C14S H14A 108.1 . . ?
C15S C14S H14B 108.1 . . ?
C14S C15S H15A 109.5 . . ?
C14S C15S H15B 109.5 . . ?
C14S C15S H15C 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT602_benson49a           
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: SQUEEZE has been attempted and found that there were four major 
solvent accessible voids per unit cell with account for this alert.  
They worth 48.2, 47.7, 45.2 and 44.9 electrons.  In total they worth about 
2.60 molecules of diethylether, as solvent, per cell, or 0.325 molecule of 
diethylether per formula.  However, the answer was never converge even hundred 
cycles of refinement has been done.  So the answer presented here is the one 
without SQUEEZE, but the formula with additional diethylether molecules has 
been counted.
;

_vrf_PLAT043_benson49a           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      48.11 Check
RESPONSE: The difference has been accounted as above for applying SQUEEZE.
;

_vrf_PLAT910_benson49a           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         52 Note  
RESPONSE: Probably with the old XRD system some of the peaks were missing 
due to overlayed or nearby with the beamstop.
;


_vrf_PLAT213_benson49a           
;
PROBLEM: Atom N1B             has ADP max/min Ratio .....        4.6 oblate
;
_vrf_PLAT330_benson49a           
;
PROBLEM: Large Aver Phenyl C-C Dist C91A      -C96E     .       1.44 Ang.  
;
_vrf_PLAT331_benson49a           
;
PROBLEM: Small Aver Phenyl C-C Dist C91B      -C96B     .       1.36 Ang.  
;
_vrf_PLAT332_benson49a           
;
PROBLEM: Large Phenyl C-C Range     C31C      -C36C     .       0.26 Ang.  
;
_vrf_PLAT342_benson49a           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03167 Ang.  
RESPONSE: ...
The above problems were mainly due to the complicated long 
distance molecular packing without symmetry, especially the 
long a-axis showing the even same molecules are not related 
by symmetry, and even such a large cell couldn't accounted 
for all the disorder or twinning of this crystal.  The floppy 
in nature caused the elongation of the thermal ellipsoids all 
over the molecules of the whole asymmetric unit, especially 
the light atoms of phenyl rings and the pendant though heavy 
iodo ligands.  For those atoms that shelxl advised to split 
have been treated as disorder model and unnecessary restrains 
has been replaced by appropriated ones Only I(1A) was left for 
suggesting a splitting by shelxl, we did attempt the refinement 
with disorder model but the two positions of I(1A) were never 
converged, so we leave it as what it is.  Even the Uiso of Iodo 
atoms are high but it is not necessarily means the mixing of 
Br or others here, firstly we can't see how the presence of Br 
in the product if the reactions didn't include any Br at the first 
place, and then the supporting data beyond X-ray data provided 
as side evidence of no Br presents in the product.  
;

_vrf_PLAT971_benson49a           
;
PROBLEM: Check Calcd Resid. Dens.  0.76A   From Ir1C            2.60 eA-3  
;
_vrf_PLAT972_benson49a           
;
PROBLEM: Check Calcd Resid. Dens.  1.29A   From Ir1B           -3.45 eA-3  
RESPONSE: It probably due to the absorption problem even appropriate absorption correction
has been applied.  It is a general phenomenon for heavy-atom-containing compound.  
;

_vrf_PLAT987_benson49a           
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: From shelxl output:  Flack x = 0.038(10) by classical fit to all intensities
and 0.019(4) from 10057 selected quotients (Parsons' method).  
Indeed we can't see how the Flack x is >> 0.  
;
# end Validation Reply Form
####################################################################### 
# 
# 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_benson47cult
_database_code_depnum_ccdc_archive 'CCDC 1856294'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-15
_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         '2(C62 H45 Ir N4 O P), C4 H8 O, H2 O'
_chemical_formula_sum            'C128 H100 Ir2 N8 O4 P2'
_chemical_formula_weight         2260.49
_chemical_absolute_configuration ad
_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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   26.2427(2)
_cell_length_b                   10.41332(13)
_cell_length_c                   35.1224(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9598.03(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19315
_cell_measurement_temperature    100.10(10)
_cell_measurement_theta_max      75.4910
_cell_measurement_theta_min      4.7390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            30575
_diffrn_reflns_point_group_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.986
_diffrn_reflns_theta_min         4.206
_diffrn_ambient_temperature      100.10(10)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega   37.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega   80.00  172.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00  139.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  178.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega   58.00  141.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  178.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega  -49.00   34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0703   37.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  8 omega -114.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0703  -57.0000   60.0000 103
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.633
_reflns_Friedel_fraction_full    0.647
_reflns_Friedel_fraction_max     0.648
_reflns_number_gt                13582
_reflns_number_total             14064
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.398
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 4941 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(4)
_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     1405
_refine_ls_number_reflns         14064
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+5.2018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT415_benson47cult        
;
PROBLEM: Short Inter D-H..H-X       H1AA     ..H45      .       1.96 Ang.  
RESPONSE: The two hydrogens, H(1WA) and H(1WB) of water O(1W) were added from 
the difference map with residual electrons of 0.34 and 0.29 with approximately 
sp3 geometry, one of these hydrogen H(1WA) is making hydrogen bonding with the 
water O(1A), so the two hydrogens of O(1A), H(1AA) and H(1AB) is then added to 
other two sp3 sites to prevent head-to-head hydrogens contact.  Even H(1AA) is 
slightly closed to H(45) but seems it is the only way for H(1AA) to located.

PROBLEM: Short Inter D-H..H-X       H1B      ..H53A     .       1.95 Ang.  
RESPONSE: C(5S) couldn't refined as oxygen even it seems making hydrogen bond to 
the water O(1) as the Uiso is too high and R-value increase.  The two hydrogens 
of O(1) were not found in the difference map so we have a hard time to exactly 
locate the hydrogens of O(1).  We only can, in theory, avoid the hydrogens to 
point to the THF molecule which will make close contacts of hydrogens, then resulted 
in the present two hydrogens positions of H(1A) and H(1B).    

;
_vrf_PLAT420_benson47cult        
;
PROBLEM: D-H Without Acceptor       O1       --H1A      .     Please Check 
PROBLEM: D-H Without Acceptor       O1       --H1B      .     Please Check 
PROBLEM: D-H Without Acceptor       O1W      --H1WB      .     Please Check 
RESPONSE: As discussed above for the problems of short Inter D-H..H-X, those 
hydrogen positions are the best positions that can be elucidated from the difference 
map and the present structural model.  
;
# end Validation Reply Form


_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W, {H1AA,H1AB} of O1A, All C(H,H) groups
 At 1.5 times of:
  {H1A,H1B} of O1
2. Restrained distances
 C82A-C81A \\sim C83A-C82A \\sim C83A-C84A \\sim C84A-C85A \\sim C85A-C86A
\\sim C81A-C86A
 with sigma of 0.02
 C82B-C81B \\sim C83B-C82B \\sim C83B-C84B \\sim C84B-C85B \\sim C85B-C86B
\\sim C81B-C86B
 with sigma of 0.02
 C21A-C26A \\sim C21A-C22A \\sim C22A-C23A \\sim C24A-C23A \\sim C25A-C24A
\\sim C25A-C26A
 with sigma of 0.02
 C21B-C22B \\sim C22B-C23B \\sim C24B-C23B \\sim C25B-C24B \\sim C25B-C26B
\\sim C21B-C26B
 with sigma of 0.02
3. Restrained planarity
 C81A, C82A, C83A, C84A, C85A, C86A
 with sigma of 0.1
 C81B, C82B, C83B, C84B, C85B, C86B
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 P1A, C81B, C82B, C83B, C84B, C85B, C86B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1A, C21B, C22B, C23B, C24B, C25B, C26B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1A, C81A, C82A, C83A, C84A, C85A, C86A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1A, C21A, C22A, C23A, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C21B(0.35) C21A(0.65) C22B(0.35) H22B(0.35) C22A(0.65) H22A(0.65)
 C23B(0.35) H23B(0.35) C23A(0.65) H23A(0.65) C24B(0.35) H24B(0.35) C24A(0.65)
 H24A(0.65) C25B(0.35) H25B(0.35) C25A(0.65) H25A(0.65) C26B(0.35) H26B(0.35)
 C26A(0.65) H26A(0.65) C81B(0.5) C81A(0.5) C82B(0.5) H82B(0.5) C82A(0.5)
 H82A(0.5) C83B(0.5) H83B(0.5) C83A(0.5) H83A(0.5) C84B(0.5) H84B(0.5)
 C84A(0.5) H84A(0.5) C85B(0.5) H85B(0.5) C85A(0.5) H85A(0.5) C86B(0.5)
 H86B(0.5) C86A(0.5) H86A(0.5)
6.a Riding coordinates:
 O1(H1A,H1B), O1A(H1AA,H1AB), O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), 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), C3A(H3A), C4A(H4A), C8A(H8A),
  C9A(H9A), C13A(H13A), C14A(H14A), C18A(H18A), C19A(H19A), C22B(H22B),
 C22A(H22A), C23B(H23B), C23A(H23A), C24B(H24B), C24A(H24A), C25B(H25B),
 C25A(H25A), C26B(H26B), C26A(H26A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A),
 C46A(H46A), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A),
 C62A(H62A), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A), C72A(H72A),
 C73A(H73A), C74A(H74A), C75A(H75A), C76A(H76A), C82B(H82B), C82A(H82A),
 C83B(H83B), C83A(H83A), C84B(H84B), C84A(H84A), C85B(H85B), C85A(H85A),
 C86B(H86B), C86A(H86A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.76015(2) 0.64506(2) 0.50864(2) 0.02097(6) Uani 1 1 d . . . . .
P1 P 0.70267(5) 0.81308(14) 0.50172(4) 0.0231(3) Uani 1 1 d . . . . .
O1 O 0.81172(15) 0.4972(4) 0.51588(12) 0.0297(9) Uani 1 1 d . . . . .
H1A H 0.8149 0.4488 0.4921 0.045 Uiso 1 1 d R . . . .
H1B H 0.8450 0.5330 0.5229 0.045 Uiso 1 1 d R . . . .
N1 N 0.78986(18) 0.7147(5) 0.55858(14) 0.0242(10) Uani 1 1 d . . . . .
N2 N 0.81511(18) 0.7382(5) 0.47889(14) 0.0234(10) Uani 1 1 d . . . . .
N3 N 0.73676(18) 0.5583(5) 0.45928(14) 0.0239(10) Uani 1 1 d . . . . .
N4 N 0.71024(19) 0.5354(5) 0.53916(14) 0.0237(10) Uani 1 1 d . . . . .
C0AA C 0.7392(3) 0.5869(8) 0.6042(2) 0.0281(15) Uani 1 1 d . . . . .
C2 C 0.7754(2) 0.6793(7) 0.59443(19) 0.0277(13) Uani 1 1 d . . . . .
C3 C 0.8064(2) 0.7502(7) 0.62131(19) 0.0344(15) Uani 1 1 d . . . . .
H3 H 0.8038 0.7468 0.6483 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8395(3) 0.8214(8) 0.6013(2) 0.0354(15) Uani 1 1 d . . . . .
H4 H 0.8644 0.8780 0.6115 0.042 Uiso 1 1 calc R . . . .
C5 C 0.8304(2) 0.7968(7) 0.56174(19) 0.0278(13) Uani 1 1 d . . . . .
C6 C 0.8612(2) 0.8409(6) 0.5324(2) 0.0263(14) Uani 1 1 d . . . . .
C7 C 0.8545(2) 0.8131(6) 0.49375(18) 0.0258(13) Uani 1 1 d . . . . .
C8 C 0.8853(2) 0.8607(6) 0.4632(2) 0.0298(14) Uani 1 1 d . . . . .
H8 H 0.9144 0.9143 0.4658 0.036 Uiso 1 1 calc R . . . .
C9 C 0.8659(2) 0.8162(7) 0.4304(2) 0.0303(14) Uani 1 1 d . . . . .
H9 H 0.8788 0.8325 0.4056 0.036 Uiso 1 1 calc R . . . .
C10 C 0.8219(2) 0.7391(6) 0.43963(17) 0.0248(12) Uani 1 1 d . . . . .
C11 C 0.7933(2) 0.6678(6) 0.41358(18) 0.0249(12) Uani 1 1 d . . . . .
C12 C 0.7551(3) 0.5800(7) 0.4234(2) 0.0267(15) Uani 1 1 d . . . . .
C13 C 0.7273(2) 0.5009(7) 0.39710(19) 0.0296(13) Uani 1 1 d . . . . .
H13 H 0.7329 0.4957 0.3704 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6919(3) 0.4358(7) 0.41685(19) 0.0320(14) Uani 1 1 d . . . . .
H14 H 0.6678 0.3768 0.4067 0.038 Uiso 1 1 calc R . . . .
C15 C 0.6972(2) 0.4717(6) 0.45617(18) 0.0261(12) Uani 1 1 d . . . . .
C16 C 0.6661(2) 0.4295(6) 0.48592(19) 0.0254(13) Uani 1 1 d . . . . .
C17 C 0.6731(2) 0.4575(6) 0.52427(18) 0.0257(13) Uani 1 1 d . . . . .
C18 C 0.6463(3) 0.3963(7) 0.5546(2) 0.0328(15) Uani 1 1 d . . . . .
H18 H 0.6180 0.3402 0.5522 0.039 Uiso 1 1 calc R . . . .
C19 C 0.6688(3) 0.4328(7) 0.5876(2) 0.0340(15) Uani 1 1 d . . . . .
H19 H 0.6596 0.4048 0.6124 0.041 Uiso 1 1 calc R . . . .
C20 C 0.7086(2) 0.5208(6) 0.57850(18) 0.0270(13) Uani 1 1 d . . . . .
C21 C 0.7334(2) 0.5556(6) 0.64566(18) 0.0293(13) Uani 1 1 d . . . . .
C22 C 0.6874(3) 0.5710(7) 0.6651(2) 0.0321(14) Uani 1 1 d . . . . .
H22 H 0.6586 0.6038 0.6519 0.039 Uiso 1 1 calc R . . . .
C23 C 0.6829(3) 0.5389(7) 0.7036(2) 0.0367(15) Uani 1 1 d . . . . .
H23 H 0.6512 0.5483 0.7163 0.044 Uiso 1 1 calc R . . . .
C24 C 0.7246(3) 0.4939(9) 0.7229(2) 0.051(2) Uani 1 1 d . . . . .
H24 H 0.7218 0.4726 0.7491 0.061 Uiso 1 1 calc R . . . .
C25 C 0.7710(3) 0.4792(11) 0.7045(2) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.7999 0.4490 0.7181 0.069 Uiso 1 1 calc R . . . .
C26 C 0.7751(3) 0.5088(9) 0.6659(2) 0.0435(18) Uani 1 1 d . . . . .
H26 H 0.8068 0.4970 0.6533 0.052 Uiso 1 1 calc R . . . .
C31 C 0.9066(2) 0.9242(7) 0.54201(18) 0.0301(14) Uani 1 1 d . . . . .
C32 C 0.9000(3) 1.0503(8) 0.5524(2) 0.0415(17) Uani 1 1 d . . . . .
H32 H 0.8667 1.0854 0.5535 0.050 Uiso 1 1 calc R . . . .
C33 C 0.9417(3) 1.1275(8) 0.5614(3) 0.048(2) Uani 1 1 d . . . . .
H33 H 0.9369 1.2148 0.5684 0.057 Uiso 1 1 calc R . . . .
C34 C 0.9904(3) 1.0753(8) 0.5600(2) 0.0429(18) Uani 1 1 d . . . . .
H34 H 1.0191 1.1272 0.5659 0.052 Uiso 1 1 calc R . . . .
C35 C 0.9970(3) 0.9500(9) 0.5503(2) 0.048(2) Uani 1 1 d . . . . .
H35 H 1.0304 0.9146 0.5497 0.058 Uiso 1 1 calc R . . . .
C36 C 0.9550(3) 0.8722(8) 0.5411(2) 0.0400(17) Uani 1 1 d . . . . .
H36 H 0.9598 0.7848 0.5343 0.048 Uiso 1 1 calc R . . . .
C41 C 0.8058(2) 0.6863(6) 0.37226(17) 0.0253(12) Uani 1 1 d . . . . .
C42 C 0.8000(2) 0.8081(6) 0.35560(18) 0.0290(13) Uani 1 1 d . . . . .
H42 H 0.7872 0.8774 0.3704 0.035 Uiso 1 1 calc R . . . .
C43 C 0.8128(3) 0.8279(7) 0.3176(2) 0.0359(15) Uani 1 1 d . . . . .
H43 H 0.8084 0.9100 0.3063 0.043 Uiso 1 1 calc R . . . .
C44 C 0.8323(2) 0.7256(8) 0.29608(19) 0.0358(15) Uani 1 1 d . . . . .
H44 H 0.8418 0.7387 0.2703 0.043 Uiso 1 1 calc R . . . .
C45 C 0.8378(2) 0.6067(7) 0.31237(19) 0.0314(14) Uani 1 1 d . . . . .
H45 H 0.8506 0.5373 0.2976 0.038 Uiso 1 1 calc R . . . .
C46 C 0.8246(2) 0.5869(7) 0.3503(2) 0.0293(14) Uani 1 1 d . . . . .
H46 H 0.8286 0.5040 0.3612 0.035 Uiso 1 1 calc R . . . .
C51 C 0.6217(2) 0.3448(6) 0.47598(18) 0.0260(12) Uani 1 1 d . . . . .
C52 C 0.5720(2) 0.3929(7) 0.4765(2) 0.0311(14) Uani 1 1 d . . . . .
H52 H 0.5659 0.4802 0.4829 0.037 Uiso 1 1 calc R . . . .
C53 C 0.5316(2) 0.3127(7) 0.4676(2) 0.0360(15) Uani 1 1 d . . . . .
H53 H 0.4978 0.3455 0.4683 0.043 Uiso 1 1 calc R . . . .
C54 C 0.5395(3) 0.1869(7) 0.4579(2) 0.0368(16) Uani 1 1 d . . . . .
H54 H 0.5115 0.1333 0.4514 0.044 Uiso 1 1 calc R . . . .
C55 C 0.5882(3) 0.1392(7) 0.4575(3) 0.0432(18) Uani 1 1 d . . . . .
H55 H 0.5937 0.0515 0.4513 0.052 Uiso 1 1 calc R . . . .
C56 C 0.6297(3) 0.2175(7) 0.4662(2) 0.0358(15) Uani 1 1 d . . . . .
H56 H 0.6633 0.1838 0.4654 0.043 Uiso 1 1 calc R . . . .
C61 C 0.6763(2) 0.8805(7) 0.54613(18) 0.0280(13) Uani 1 1 d . . . . .
C62 C 0.6543(3) 0.7967(7) 0.5719(2) 0.0339(14) Uani 1 1 d . . . . .
H62 H 0.6582 0.7068 0.5681 0.041 Uiso 1 1 calc R . . . .
C63 C 0.6270(3) 0.8399(7) 0.6029(2) 0.0362(15) Uani 1 1 d . . . . .
H63 H 0.6117 0.7804 0.6199 0.043 Uiso 1 1 calc R . . . .
C64 C 0.6220(3) 0.9679(8) 0.6089(2) 0.0426(17) Uani 1 1 d . . . . .
H64 H 0.6033 0.9980 0.6303 0.051 Uiso 1 1 calc R . . . .
C65 C 0.6442(4) 1.0564(8) 0.5837(2) 0.052(2) Uani 1 1 d . . . . .
H65 H 0.6412 1.1460 0.5883 0.062 Uiso 1 1 calc R . . . .
C66 C 0.6711(3) 1.0116(7) 0.5515(2) 0.0408(16) Uani 1 1 d . . . . .
H66 H 0.6854 1.0704 0.5338 0.049 Uiso 1 1 calc R . . . .
C71 C 0.7303(2) 0.9511(7) 0.4765(2) 0.0319(14) Uani 1 1 d . . . . .
C72 C 0.7659(2) 1.0255(8) 0.4963(2) 0.0423(18) Uani 1 1 d . . . . .
H72 H 0.7749 1.0030 0.5216 0.051 Uiso 1 1 calc R . . . .
C73 C 0.7879(3) 1.1299(10) 0.4796(3) 0.054(2) Uani 1 1 d . . . . .
H73 H 0.8116 1.1800 0.4935 0.065 Uiso 1 1 calc R . . . .
C74 C 0.7758(3) 1.1644(9) 0.4418(3) 0.053(2) Uani 1 1 d . . . . .
H74 H 0.7904 1.2386 0.4304 0.063 Uiso 1 1 calc R . . . .
C75 C 0.7429(4) 1.0893(9) 0.4221(3) 0.052(2) Uani 1 1 d . . . . .
H75 H 0.7358 1.1085 0.3961 0.062 Uiso 1 1 calc R . . . .
C76 C 0.7189(3) 0.9824(7) 0.4396(2) 0.0391(16) Uani 1 1 d . . . . .
H76 H 0.6949 0.9326 0.4257 0.047 Uiso 1 1 calc R . . . .
C81 C 0.6431(2) 0.7801(7) 0.47599(19) 0.0290(13) Uani 1 1 d . . . . .
C82 C 0.6445(3) 0.7291(7) 0.4396(2) 0.0357(15) Uani 1 1 d . . . . .
H82 H 0.6764 0.7106 0.4281 0.043 Uiso 1 1 calc R . . . .
C83 C 0.5994(3) 0.7044(9) 0.4197(2) 0.0439(18) Uani 1 1 d . . . . .
H83 H 0.6009 0.6698 0.3947 0.053 Uiso 1 1 calc R . . . .
C84 C 0.5529(3) 0.7300(8) 0.4361(2) 0.0433(17) Uani 1 1 d . . . . .
H84 H 0.5223 0.7124 0.4226 0.052 Uiso 1 1 calc R . . . .
C85 C 0.5510(2) 0.7812(7) 0.4722(2) 0.0374(15) Uani 1 1 d . . . . .
H85 H 0.5189 0.7993 0.4835 0.045 Uiso 1 1 calc R . . . .
C86 C 0.5953(2) 0.8066(7) 0.4919(2) 0.0321(14) Uani 1 1 d . . . . .
H86 H 0.5933 0.8426 0.5167 0.038 Uiso 1 1 calc R . . . .
Ir1A Ir 0.47626(2) 0.59413(2) 0.25956(2) 0.02464(7) Uani 1 1 d . . . . .
P1A P 0.52545(6) 0.77646(17) 0.26791(4) 0.0304(4) Uani 1 1 d . U . . .
O1A O 0.43239(16) 0.4311(4) 0.25135(12) 0.0300(10) Uani 1 1 d . . . . .
H1AA H 0.4021 0.4526 0.2571 0.036 Uiso 1 1 d R . . . .
H1AB H 0.4419 0.3783 0.2684 0.036 Uiso 1 1 d R . . . .
N1A N 0.4173(2) 0.6756(5) 0.28836(15) 0.0262(11) Uani 1 1 d . . . . .
N2A N 0.5014(2) 0.5146(6) 0.30945(15) 0.0302(12) Uani 1 1 d . . . . .
N3A N 0.53158(19) 0.4971(6) 0.23010(16) 0.0316(12) Uani 1 1 d . . . . .
N4A N 0.4460(2) 0.6544(5) 0.20920(15) 0.0271(11) Uani 1 1 d . . . . .
C1A C 0.3746(2) 0.7850(7) 0.2347(2) 0.0302(13) Uani 1 1 d . U . . .
C2A C 0.3787(2) 0.7514(7) 0.27289(18) 0.0285(13) Uani 1 1 d . . . . .
C3A C 0.3459(3) 0.7936(7) 0.3027(2) 0.0341(14) Uani 1 1 d . . . . .
H3A H 0.3166 0.8462 0.2998 0.041 Uiso 1 1 calc R . . . .
C4A C 0.3638(2) 0.7458(7) 0.33568(19) 0.0320(14) Uani 1 1 d . . . . .
H4A H 0.3492 0.7575 0.3602 0.038 Uiso 1 1 calc R . . . .
C5A C 0.4088(2) 0.6742(7) 0.32695(18) 0.0270(13) Uani 1 1 d . . . . .
C6A C 0.4397(2) 0.6116(7) 0.35404(19) 0.0284(13) Uani 1 1 d . . . . .
C7A C 0.4821(2) 0.5355(8) 0.34548(19) 0.0298(14) Uani 1 1 d . . . . .
C8A C 0.5123(3) 0.4679(8) 0.3725(2) 0.0364(15) Uani 1 1 d . . . . .
H8A H 0.5077 0.4683 0.3993 0.044 Uiso 1 1 calc R . . . .
C9A C 0.5491(3) 0.4020(8) 0.3529(2) 0.0382(17) Uani 1 1 d . . . . .
H9A H 0.5744 0.3473 0.3635 0.046 Uiso 1 1 calc R . . . .
C10A C 0.5420(2) 0.4319(8) 0.3132(2) 0.0344(15) Uani 1 1 d . . . . .
C11A C 0.5738(3) 0.3885(7) 0.2837(2) 0.0334(15) Uani 1 1 d . . . . .
C12A C 0.5683(2) 0.4187(7) 0.2455(2) 0.0336(16) Uani 1 1 d . . . . .
C13A C 0.5975(3) 0.3630(8) 0.2152(2) 0.0394(17) Uani 1 1 d . . . . .
H13A H 0.6259 0.3074 0.2181 0.047 Uiso 1 1 calc R . . . .
C14A C 0.5778(3) 0.4029(8) 0.1824(2) 0.0394(16) Uani 1 1 d . . . . .
H14A H 0.5892 0.3794 0.1576 0.047 Uiso 1 1 calc R . . . .
C15A C 0.5362(2) 0.4877(8) 0.1909(2) 0.0333(15) Uani 1 1 d . . . . .
C16A C 0.5033(3) 0.5421(8) 0.1647(2) 0.0335(15) Uani 1 1 d . . . . .
C17A C 0.4616(3) 0.6226(7) 0.1734(2) 0.0302(14) Uani 1 1 d . . . . .
C18A C 0.4302(3) 0.6855(7) 0.14595(19) 0.0357(15) Uani 1 1 d . . . . .
H18A H 0.4332 0.6795 0.1190 0.043 Uiso 1 1 calc R . . . .
C19A C 0.3951(3) 0.7562(7) 0.1658(2) 0.0371(15) Uani 1 1 d . . . . .
H19A H 0.3693 0.8095 0.1552 0.045 Uiso 1 1 calc R . . . .
C20A C 0.4046(3) 0.7345(7) 0.20547(19) 0.0326(14) Uani 1 1 d . . . . .
C21B C 0.3279(10) 0.867(3) 0.2215(11) 0.044(5) Uani 0.35 1 d D U P A 1
C21A C 0.3396(4) 0.8871(12) 0.2247(4) 0.028(2) Uani 0.65 1 d D U P A 2
C22B C 0.3378(10) 0.998(2) 0.2144(9) 0.049(6) Uani 0.35 1 d D U P A 1
H22B H 0.3722 1.0256 0.2165 0.058 Uiso 0.35 1 calc R . P A 1
C22A C 0.3589(5) 1.0043(10) 0.2118(3) 0.033(2) Uani 0.65 1 d D U P A 2
H22A H 0.3948 1.0144 0.2098 0.039 Uiso 0.65 1 calc R . P A 2
C23B C 0.3019(10) 1.093(2) 0.2045(8) 0.044(5) Uani 0.35 1 d D U P A 1
H23B H 0.3108 1.1788 0.1984 0.053 Uiso 0.35 1 calc R . P A 1
C23A C 0.3278(5) 1.1063(12) 0.2018(4) 0.041(2) Uani 0.65 1 d D U P A 2
H23A H 0.3418 1.1852 0.1931 0.049 Uiso 0.65 1 calc R . P A 2
C24B C 0.2512(9) 1.047(3) 0.2047(10) 0.061(7) Uani 0.35 1 d D U P A 1
H24B H 0.2254 1.0977 0.1933 0.073 Uiso 0.35 1 calc R . P A 1
C24A C 0.2748(6) 1.0896(13) 0.2048(4) 0.046(3) Uani 0.65 1 d D U P A 2
H24A H 0.2526 1.1582 0.1982 0.055 Uiso 0.65 1 calc R . P A 2
C25B C 0.2374(10) 0.929(3) 0.2210(13) 0.078(10) Uani 0.35 1 d D U P A 1
H25B H 0.2026 0.9089 0.2254 0.094 Uiso 0.35 1 calc R . P A 1
C25A C 0.2545(5) 0.9740(14) 0.2173(4) 0.052(3) Uani 0.65 1 d D U P A 2
H25A H 0.2187 0.9636 0.2197 0.063 Uiso 0.65 1 calc R . P A 2
C26B C 0.2761(8) 0.841(3) 0.2307(11) 0.052(7) Uani 0.35 1 d D U P A 1
H26B H 0.2675 0.7631 0.2434 0.062 Uiso 0.35 1 calc R . P A 1
C26A C 0.2874(5) 0.8733(14) 0.2262(5) 0.043(3) Uani 0.65 1 d D U P A 2
H26A H 0.2734 0.7929 0.2336 0.052 Uiso 0.65 1 calc R . P A 2
C31A C 0.4253(2) 0.6268(7) 0.39480(18) 0.0290(13) Uani 1 1 d . . . . .
C32A C 0.4243(2) 0.7479(7) 0.41173(19) 0.0313(14) Uani 1 1 d . . . . .
H32A H 0.4320 0.8214 0.3967 0.038 Uiso 1 1 calc R . . . .
C33A C 0.4123(2) 0.7637(8) 0.4497(2) 0.0362(15) Uani 1 1 d . . . . .
H33A H 0.4127 0.8466 0.4610 0.043 Uiso 1 1 calc R . . . .
C34A C 0.3997(2) 0.6559(7) 0.4712(2) 0.0351(15) Uani 1 1 d . . . . .
H34A H 0.3910 0.6655 0.4973 0.042 Uiso 1 1 calc R . . . .
C35A C 0.3998(2) 0.5370(7) 0.45510(19) 0.0336(15) Uani 1 1 d . . . . .
H35A H 0.3909 0.4641 0.4700 0.040 Uiso 1 1 calc R . . . .
C36A C 0.4128(2) 0.5217(7) 0.41695(18) 0.0300(13) Uani 1 1 d . . . . .
H36A H 0.4131 0.4383 0.4060 0.036 Uiso 1 1 calc R . . . .
C41A C 0.6164(3) 0.2999(8) 0.29504(19) 0.0343(15) Uani 1 1 d . . . . .
C42A C 0.6659(3) 0.3417(9) 0.2949(3) 0.051(2) Uani 1 1 d . . . . .
H42A H 0.6728 0.4269 0.2867 0.061 Uiso 1 1 calc R . . . .
C43A C 0.7061(3) 0.2658(10) 0.3061(3) 0.057(2) Uani 1 1 d . . . . .
H43A H 0.7395 0.3008 0.3078 0.069 Uiso 1 1 calc R . . . .
C44A C 0.6975(3) 0.1379(9) 0.3149(3) 0.053(2) Uani 1 1 d . . . . .
H44A H 0.7253 0.0823 0.3201 0.064 Uiso 1 1 calc R . . . .
C45A C 0.6477(4) 0.0911(10) 0.3159(4) 0.067(3) Uani 1 1 d . . . . .
H45A H 0.6412 0.0046 0.3230 0.080 Uiso 1 1 calc R . . . .
C46A C 0.6070(3) 0.1745(9) 0.3061(3) 0.056(2) Uani 1 1 d . . . . .
H46A H 0.5729 0.1439 0.3072 0.067 Uiso 1 1 calc R . . . .
C51A C 0.5117(3) 0.5157(8) 0.1232(2) 0.0363(15) Uani 1 1 d . . . . .
C52A C 0.5565(3) 0.5501(9) 0.1045(2) 0.0470(18) Uani 1 1 d . . . . .
H52A H 0.5832 0.5907 0.1183 0.056 Uiso 1 1 calc R . . . .
C53A C 0.5625(4) 0.5256(8) 0.0656(2) 0.051(2) Uani 1 1 d . . . . .
H53A H 0.5931 0.5491 0.0530 0.061 Uiso 1 1 calc R . . . .
C54A C 0.5232(3) 0.4662(9) 0.0456(2) 0.049(2) Uani 1 1 d . . . . .
H54A H 0.5266 0.4508 0.0191 0.059 Uiso 1 1 calc R . . . .
C55A C 0.4800(3) 0.4305(8) 0.0640(2) 0.0436(18) Uani 1 1 d . . . . .
H55A H 0.4536 0.3896 0.0501 0.052 Uiso 1 1 calc R . . . .
C56A C 0.4736(3) 0.4519(8) 0.1025(2) 0.0387(16) Uani 1 1 d . . . . .
H56A H 0.4435 0.4237 0.1149 0.046 Uiso 1 1 calc R . . . .
C61A C 0.5050(3) 0.8870(8) 0.3066(3) 0.0423(18) Uani 1 1 d . . . . .
C62A C 0.4601(3) 0.9491(9) 0.3048(3) 0.054(2) Uani 1 1 d . . . . .
H62A H 0.4371 0.9302 0.2847 0.065 Uiso 1 1 calc R . . . .
C63A C 0.4467(3) 1.0411(9) 0.3321(3) 0.059(2) Uani 1 1 d . . . . .
H63A H 0.4155 1.0866 0.3293 0.070 Uiso 1 1 calc R . . . .
C64A C 0.4760(4) 1.0664(11) 0.3616(3) 0.060(2) Uani 1 1 d . . . . .
H64A H 0.4669 1.1318 0.3792 0.072 Uiso 1 1 calc R . . . .
C65A C 0.5204(4) 0.9957(11) 0.3664(3) 0.063(3) Uani 1 1 d . . . . .
H65A H 0.5413 1.0091 0.3881 0.076 Uiso 1 1 calc R . . . .
C66A C 0.5335(4) 0.9071(10) 0.3397(3) 0.058(2) Uani 1 1 d . . . . .
H66A H 0.5633 0.8568 0.3437 0.069 Uiso 1 1 calc R . . . .
C71A C 0.5922(2) 0.7406(7) 0.2802(2) 0.0362(15) Uani 1 1 d . . . . .
C72A C 0.6031(3) 0.6797(9) 0.3133(2) 0.049(2) Uani 1 1 d . . . . .
H72A H 0.5760 0.6543 0.3296 0.059 Uiso 1 1 calc R . . . .
C73A C 0.6536(3) 0.6531(11) 0.3240(3) 0.065(3) Uani 1 1 d . . . . .
H73A H 0.6605 0.6108 0.3474 0.078 Uiso 1 1 calc R . . . .
C74A C 0.6925(3) 0.6882(9) 0.3008(3) 0.056(2) Uani 1 1 d . . . . .
H74A H 0.7268 0.6717 0.3078 0.067 Uiso 1 1 calc R . . . .
C75A C 0.6819(3) 0.7452(12) 0.2684(4) 0.079(4) Uani 1 1 d . . . . .
H75A H 0.7095 0.7666 0.2521 0.094 Uiso 1 1 calc R . . . .
C76A C 0.6320(3) 0.7770(10) 0.2559(3) 0.062(2) Uani 1 1 d . . . . .
H76A H 0.6260 0.8204 0.2325 0.074 Uiso 1 1 calc R . . . .
C81B C 0.5265(13) 0.890(2) 0.2283(7) 0.044(5) Uani 0.5 1 d D U P B 1
C81A C 0.5335(13) 0.878(2) 0.2257(7) 0.044(5) Uani 0.5 1 d D U P B 2
C82B C 0.5335(11) 0.861(2) 0.1910(5) 0.065(7) Uani 0.5 1 d D U P B 1
H82B H 0.5366 0.7717 0.1854 0.077 Uiso 0.5 1 calc R . P B 1
C82A C 0.5433(8) 0.8178(18) 0.1930(4) 0.042(3) Uani 0.5 1 d D U P B 2
H82A H 0.5479 0.7273 0.1923 0.050 Uiso 0.5 1 calc R . P B 2
C83B C 0.5366(12) 0.942(2) 0.1603(6) 0.068(7) Uani 0.5 1 d D U P B 1
H83B H 0.5421 0.9116 0.1352 0.081 Uiso 0.5 1 calc R . P B 1
C83A C 0.5467(9) 0.8897(18) 0.1606(5) 0.055(4) Uani 0.5 1 d D U P B 2
H83A H 0.5520 0.8470 0.1371 0.066 Uiso 0.5 1 calc R . P B 2
C84B C 0.5317(11) 1.0659(19) 0.1677(6) 0.068(6) Uani 0.5 1 d D U P B 1
H84B H 0.5349 1.1266 0.1477 0.081 Uiso 0.5 1 calc R . P B 1
C84A C 0.5427(14) 1.020(2) 0.1607(6) 0.089(9) Uani 0.5 1 d D U P B 2
H84A H 0.5503 1.0678 0.1383 0.107 Uiso 0.5 1 calc R . P B 2
C85B C 0.5218(12) 1.108(2) 0.2042(5) 0.064(6) Uani 0.5 1 d D U P B 1
H85B H 0.5165 1.1966 0.2091 0.077 Uiso 0.5 1 calc R . P B 1
C85A C 0.5279(13) 1.082(2) 0.1929(6) 0.075(7) Uani 0.5 1 d D U P B 2
H85A H 0.5203 1.1709 0.1933 0.090 Uiso 0.5 1 calc R . P B 2
C86B C 0.5198(6) 1.0207(16) 0.2334(5) 0.039(3) Uani 0.5 1 d D U P B 1
H86B H 0.5135 1.0515 0.2584 0.047 Uiso 0.5 1 calc R . P B 1
C86A C 0.5247(17) 1.007(2) 0.2247(7) 0.109(15) Uani 0.5 1 d D U P B 2
H86A H 0.5156 1.0473 0.2479 0.131 Uiso 0.5 1 calc R . P B 2
O1S O 0.8498(3) 0.2565(10) 0.6196(2) 0.091(3) Uani 1 1 d . . . . .
C2S C 0.8171(5) 0.1771(18) 0.6429(4) 0.101(5) Uani 1 1 d . . . . .
H2SA H 0.8156 0.2109 0.6692 0.121 Uiso 1 1 calc R . . . .
H2SB H 0.8300 0.0878 0.6437 0.121 Uiso 1 1 calc R . . . .
C3S C 0.7636(6) 0.182(2) 0.6240(4) 0.123(7) Uani 1 1 d . . . . .
H3SA H 0.7407 0.2421 0.6375 0.147 Uiso 1 1 calc R . . . .
H3SB H 0.7476 0.0955 0.6234 0.147 Uiso 1 1 calc R . . . .
C4S C 0.7765(5) 0.2306(17) 0.5826(4) 0.094(4) Uani 1 1 d . . . . .
H4SA H 0.7820 0.1565 0.5654 0.113 Uiso 1 1 calc R . . . .
H4SB H 0.7478 0.2822 0.5726 0.113 Uiso 1 1 calc R . . . .
C5S C 0.8242(4) 0.3117(11) 0.5844(4) 0.075(3) Uani 1 1 d . . . . .
H5SA H 0.8161 0.4039 0.5876 0.090 Uiso 1 1 calc R . . . .
H5SB H 0.8456 0.3003 0.5614 0.090 Uiso 1 1 calc R . . . .
O1W O 0.4250(3) 0.2932(8) 0.1866(2) 0.080(2) Uani 1 1 d . . . . .
H1WA H 0.4266 0.3445 0.2053 0.096 Uiso 1 1 d R . . . .
H1WB H 0.4356 0.2203 0.1941 0.096 Uiso 1 1 d 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
Ir1 P1 2.3229(14) . ?
Ir1 O1 2.065(4) . ?
Ir1 N1 2.052(5) . ?
Ir1 N2 2.028(5) . ?
Ir1 N3 2.049(5) . ?
Ir1 N4 2.042(5) . ?
P1 C61 1.846(6) . ?
P1 C71 1.838(7) . ?
P1 C81 1.837(6) . ?
N1 C2 1.366(8) . ?
N1 C5 1.369(8) . ?
N2 C7 1.396(8) . ?
N2 C10 1.390(8) . ?
N3 C12 1.369(9) . ?
N3 C15 1.380(8) . ?
N4 C17 1.371(8) . ?
N4 C20 1.391(8) . ?
C0AA C2 1.395(11) . ?
C0AA C20 1.391(10) . ?
C0AA C21 1.499(10) . ?
C2 C3 1.448(9) . ?
C3 C4 1.341(10) . ?
C4 C5 1.432(9) . ?
C5 C6 1.388(10) . ?
C6 C7 1.398(9) . ?
C6 C31 1.512(9) . ?
C7 C8 1.432(9) . ?
C8 C9 1.344(10) . ?
C9 C10 1.445(9) . ?
C10 C11 1.396(9) . ?
C11 C12 1.399(10) . ?
C11 C41 1.501(8) . ?
C12 C13 1.436(9) . ?
C13 C14 1.343(10) . ?
C14 C15 1.437(9) . ?
C15 C16 1.396(9) . ?
C16 C17 1.390(9) . ?
C16 C51 1.503(8) . ?
C17 C18 1.428(9) . ?
C18 C19 1.354(10) . ?
C19 C20 1.427(10) . ?
C21 C22 1.397(10) . ?
C21 C26 1.394(10) . ?
C22 C23 1.396(10) . ?
C23 C24 1.371(11) . ?
C24 C25 1.387(12) . ?
C25 C26 1.393(11) . ?
C31 C32 1.374(11) . ?
C31 C36 1.382(10) . ?
C32 C33 1.394(10) . ?
C33 C34 1.389(12) . ?
C34 C35 1.360(13) . ?
C35 C36 1.406(11) . ?
C41 C42 1.404(9) . ?
C41 C46 1.383(9) . ?
C42 C43 1.392(10) . ?
C43 C44 1.402(11) . ?
C44 C45 1.372(11) . ?
C45 C46 1.391(10) . ?
C51 C52 1.398(9) . ?
C51 C56 1.386(10) . ?
C52 C53 1.385(10) . ?
C53 C54 1.370(11) . ?
C54 C55 1.372(12) . ?
C55 C56 1.394(10) . ?
C61 C62 1.383(10) . ?
C61 C66 1.384(10) . ?
C62 C63 1.379(10) . ?
C63 C64 1.356(11) . ?
C64 C65 1.405(12) . ?
C65 C66 1.411(11) . ?
C71 C72 1.399(11) . ?
C71 C76 1.368(10) . ?
C72 C73 1.363(11) . ?
C73 C74 1.410(14) . ?
C74 C75 1.356(14) . ?
C75 C76 1.420(11) . ?
C81 C82 1.384(10) . ?
C81 C86 1.403(9) . ?
C82 C83 1.396(10) . ?
C83 C84 1.377(11) . ?
C84 C85 1.374(11) . ?
C85 C86 1.380(10) . ?
Ir1A P1A 2.3145(16) . ?
Ir1A O1A 2.071(4) . ?
Ir1A N1A 2.034(5) . ?
Ir1A N2A 2.047(5) . ?
Ir1A N3A 2.049(6) . ?
Ir1A N4A 2.038(5) . ?
P1A C61A 1.861(8) . ?
P1A C71A 1.843(7) . ?
P1A C81B 1.83(3) . ?
P1A C81A 1.83(3) . ?
N1A C2A 1.394(8) . ?
N1A C5A 1.373(8) . ?
N2A C7A 1.380(9) . ?
N2A C10A 1.377(9) . ?
N3A C12A 1.373(9) . ?
N3A C15A 1.384(9) . ?
N4A C17A 1.363(9) . ?
N4A C20A 1.376(10) . ?
C1A C2A 1.390(9) . ?
C1A C20A 1.396(10) . ?
C1A C21B 1.56(3) . ?
C1A C21A 1.449(15) . ?
C2A C3A 1.424(9) . ?
C3A C4A 1.346(10) . ?
C4A C5A 1.430(9) . ?
C5A C6A 1.411(10) . ?
C6A C7A 1.398(11) . ?
C6A C31A 1.489(9) . ?
C7A C8A 1.423(10) . ?
C8A C9A 1.371(11) . ?
C9A C10A 1.440(10) . ?
C10A C11A 1.407(10) . ?
C11A C12A 1.386(10) . ?
C11A C41A 1.503(10) . ?
C12A C13A 1.432(10) . ?
C13A C14A 1.331(11) . ?
C14A C15A 1.435(11) . ?
C15A C16A 1.384(11) . ?
C16A C17A 1.411(12) . ?
C16A C51A 1.502(10) . ?
C17A C18A 1.427(10) . ?
C18A C19A 1.370(11) . ?
C19A C20A 1.434(9) . ?
C21B C22B 1.42(2) . ?
C21B C26B 1.42(2) . ?
C21A C22A 1.397(13) . ?
C21A C26A 1.377(14) . ?
C22B C23B 1.404(19) . ?
C22A C23A 1.386(13) . ?
C23B C24B 1.41(2) . ?
C23A C24A 1.405(14) . ?
C24B C25B 1.40(2) . ?
C24A C25A 1.387(15) . ?
C25B C26B 1.41(2) . ?
C25A C26A 1.393(14) . ?
C31A C32A 1.395(10) . ?
C31A C36A 1.382(10) . ?
C32A C33A 1.380(9) . ?
C33A C34A 1.392(11) . ?
C34A C35A 1.361(11) . ?
C35A C36A 1.392(9) . ?
C41A C42A 1.371(11) . ?
C41A C46A 1.385(12) . ?
C42A C43A 1.375(13) . ?
C43A C44A 1.386(14) . ?
C44A C45A 1.393(14) . ?
C45A C46A 1.420(13) . ?
C51A C52A 1.393(11) . ?
C51A C56A 1.403(10) . ?
C52A C53A 1.397(12) . ?
C53A C54A 1.393(13) . ?
C54A C55A 1.357(12) . ?
C55A C56A 1.380(11) . ?
C61A C62A 1.345(12) . ?
C61A C66A 1.398(13) . ?
C62A C63A 1.401(13) . ?
C63A C64A 1.316(14) . ?
C64A C65A 1.389(14) . ?
C65A C66A 1.361(13) . ?
C71A C72A 1.353(12) . ?
C71A C76A 1.401(11) . ?
C72A C73A 1.407(12) . ?
C73A C74A 1.355(15) . ?
C74A C75A 1.313(16) . ?
C75A C76A 1.419(14) . ?
C81B C82B 1.356(18) . ?
C81B C86B 1.383(18) . ?
C81A C82A 1.333(18) . ?
C81A C86A 1.360(19) . ?
C82B C83B 1.378(18) . ?
C82A C83A 1.364(17) . ?
C83B C84B 1.318(18) . ?
C83A C84A 1.363(18) . ?
C84B C85B 1.379(18) . ?
C84A C85A 1.356(19) . ?
C85B C86B 1.371(17) . ?
C85A C86A 1.366(18) . ?
O1S C2S 1.445(16) . ?
O1S C5S 1.520(15) . ?
C2S C3S 1.553(19) . ?
C3S C4S 1.58(2) . ?
C4S C5S 1.511(18) . ?

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
O1 Ir1 P1 178.80(13) . . ?
N1 Ir1 P1 94.02(15) . . ?
N1 Ir1 O1 84.78(19) . . ?
N2 Ir1 P1 92.73(15) . . ?
N2 Ir1 O1 87.36(19) . . ?
N2 Ir1 N1 90.08(19) . . ?
N2 Ir1 N3 89.31(19) . . ?
N2 Ir1 N4 173.8(2) . . ?
N3 Ir1 P1 92.80(14) . . ?
N3 Ir1 O1 88.39(19) . . ?
N3 Ir1 N1 173.2(2) . . ?
N4 Ir1 P1 93.42(15) . . ?
N4 Ir1 O1 86.49(19) . . ?
N4 Ir1 N1 89.6(2) . . ?
N4 Ir1 N3 90.3(2) . . ?
C61 P1 Ir1 116.2(2) . . ?
C71 P1 Ir1 112.6(2) . . ?
C71 P1 C61 105.0(3) . . ?
C81 P1 Ir1 117.6(2) . . ?
C81 P1 C61 99.6(3) . . ?
C81 P1 C71 104.1(3) . . ?
C2 N1 Ir1 126.0(4) . . ?
C2 N1 C5 108.0(5) . . ?
C5 N1 Ir1 125.8(4) . . ?
C7 N2 Ir1 126.9(4) . . ?
C10 N2 Ir1 127.2(4) . . ?
C10 N2 C7 105.8(5) . . ?
C12 N3 Ir1 127.0(4) . . ?
C12 N3 C15 107.4(5) . . ?
C15 N3 Ir1 125.5(4) . . ?
C17 N4 Ir1 125.9(4) . . ?
C17 N4 C20 107.0(5) . . ?
C20 N4 Ir1 127.0(4) . . ?
C2 C0AA C21 117.3(6) . . ?
C20 C0AA C2 125.0(6) . . ?
C20 C0AA C21 117.7(6) . . ?
N1 C2 C0AA 127.1(6) . . ?
N1 C2 C3 107.9(6) . . ?
C0AA C2 C3 125.0(6) . . ?
C4 C3 C2 107.7(6) . . ?
C3 C4 C5 107.6(6) . . ?
N1 C5 C4 108.7(6) . . ?
N1 C5 C6 126.8(6) . . ?
C6 C5 C4 124.3(6) . . ?
C5 C6 C7 125.4(6) . . ?
C5 C6 C31 118.8(6) . . ?
C7 C6 C31 115.8(6) . . ?
N2 C7 C6 124.9(5) . . ?
N2 C7 C8 109.4(5) . . ?
C6 C7 C8 125.7(6) . . ?
C9 C8 C7 108.0(6) . . ?
C8 C9 C10 107.6(6) . . ?
N2 C10 C9 109.2(6) . . ?
N2 C10 C11 125.3(6) . . ?
C11 C10 C9 125.3(6) . . ?
C10 C11 C12 124.8(6) . . ?
C10 C11 C41 116.6(6) . . ?
C12 C11 C41 118.6(6) . . ?
N3 C12 C11 125.8(6) . . ?
N3 C12 C13 108.6(6) . . ?
C11 C12 C13 125.5(6) . . ?
C14 C13 C12 108.0(6) . . ?
C13 C14 C15 107.4(6) . . ?
N3 C15 C14 108.6(6) . . ?
N3 C15 C16 125.9(6) . . ?
C16 C15 C14 125.5(6) . . ?
C15 C16 C51 117.6(6) . . ?
C17 C16 C15 125.6(6) . . ?
C17 C16 C51 116.8(6) . . ?
N4 C17 C16 125.9(6) . . ?
N4 C17 C18 109.2(6) . . ?
C16 C17 C18 124.4(6) . . ?
C19 C18 C17 107.4(6) . . ?
C18 C19 C20 107.9(6) . . ?
N4 C20 C0AA 125.0(6) . . ?
N4 C20 C19 108.4(6) . . ?
C0AA C20 C19 126.5(6) . . ?
C22 C21 C0AA 122.5(6) . . ?
C26 C21 C0AA 119.4(6) . . ?
C26 C21 C22 118.0(6) . . ?
C23 C22 C21 121.2(7) . . ?
C24 C23 C22 119.6(7) . . ?
C23 C24 C25 120.5(7) . . ?
C24 C25 C26 119.8(7) . . ?
C25 C26 C21 120.8(7) . . ?
C32 C31 C6 120.7(6) . . ?
C32 C31 C36 119.7(6) . . ?
C36 C31 C6 119.6(6) . . ?
C31 C32 C33 120.9(7) . . ?
C34 C33 C32 119.2(8) . . ?
C35 C34 C33 120.1(7) . . ?
C34 C35 C36 120.7(8) . . ?
C31 C36 C35 119.4(8) . . ?
C42 C41 C11 119.7(6) . . ?
C46 C41 C11 121.4(6) . . ?
C46 C41 C42 118.8(6) . . ?
C43 C42 C41 120.5(6) . . ?
C42 C43 C44 119.5(7) . . ?
C45 C44 C43 119.9(6) . . ?
C44 C45 C46 120.5(7) . . ?
C41 C46 C45 120.8(7) . . ?
C52 C51 C16 120.8(6) . . ?
C56 C51 C16 120.1(6) . . ?
C56 C51 C52 119.1(6) . . ?
C53 C52 C51 119.7(6) . . ?
C54 C53 C52 121.1(6) . . ?
C53 C54 C55 119.3(6) . . ?
C54 C55 C56 120.9(7) . . ?
C51 C56 C55 119.7(6) . . ?
C62 C61 P1 118.0(5) . . ?
C62 C61 C66 119.5(6) . . ?
C66 C61 P1 121.8(5) . . ?
C63 C62 C61 121.8(7) . . ?
C64 C63 C62 119.6(7) . . ?
C63 C64 C65 120.5(7) . . ?
C64 C65 C66 119.6(8) . . ?
C61 C66 C65 119.0(7) . . ?
C72 C71 P1 117.1(5) . . ?
C76 C71 P1 123.8(6) . . ?
C76 C71 C72 119.0(7) . . ?
C73 C72 C71 120.7(7) . . ?
C72 C73 C74 120.9(9) . . ?
C75 C74 C73 118.5(8) . . ?
C74 C75 C76 120.9(8) . . ?
C71 C76 C75 120.0(8) . . ?
C82 C81 P1 120.3(5) . . ?
C82 C81 C86 117.8(6) . . ?
C86 C81 P1 121.9(5) . . ?
C81 C82 C83 120.8(6) . . ?
C84 C83 C82 120.4(7) . . ?
C85 C84 C83 119.5(6) . . ?
C84 C85 C86 120.5(6) . . ?
C85 C86 C81 121.0(6) . . ?
O1A Ir1A P1A 179.27(13) . . ?
N1A Ir1A P1A 91.11(16) . . ?
N1A Ir1A O1A 89.3(2) . . ?
N1A Ir1A N2A 89.3(2) . . ?
N1A Ir1A N3A 174.7(2) . . ?
N1A Ir1A N4A 90.4(2) . . ?
N2A Ir1A P1A 92.51(17) . . ?
N2A Ir1A O1A 88.1(2) . . ?
N2A Ir1A N3A 90.3(2) . . ?
N3A Ir1A P1A 94.21(16) . . ?
N3A Ir1A O1A 85.4(2) . . ?
N4A Ir1A P1A 94.30(15) . . ?
N4A Ir1A O1A 85.10(19) . . ?
N4A Ir1A N2A 173.2(2) . . ?
N4A Ir1A N3A 89.4(2) . . ?
C61A P1A Ir1A 116.1(2) . . ?
C71A P1A Ir1A 113.2(2) . . ?
C71A P1A C61A 103.2(3) . . ?
C81B P1A Ir1A 116.3(9) . . ?
C81B P1A C61A 99.2(7) . . ?
C81B P1A C71A 107.2(11) . . ?
C81A P1A Ir1A 115.8(9) . . ?
C81A P1A C61A 105.5(7) . . ?
C81A P1A C71A 101.3(11) . . ?
C2A N1A Ir1A 126.5(4) . . ?
C5A N1A Ir1A 127.6(4) . . ?
C5A N1A C2A 105.8(5) . . ?
C7A N2A Ir1A 127.1(5) . . ?
C10A N2A Ir1A 125.8(5) . . ?
C10A N2A C7A 107.1(6) . . ?
C12A N3A Ir1A 126.3(5) . . ?
C12A N3A C15A 106.6(6) . . ?
C15A N3A Ir1A 126.8(5) . . ?
C17A N4A Ir1A 127.5(5) . . ?
C17A N4A C20A 107.3(6) . . ?
C20A N4A Ir1A 125.2(4) . . ?
C2A C1A C20A 124.8(6) . . ?
C2A C1A C21B 119.0(16) . . ?
C2A C1A C21A 117.9(8) . . ?
C20A C1A C21B 115.4(16) . . ?
C20A C1A C21A 117.1(8) . . ?
N1A C2A C3A 109.1(6) . . ?
C1A C2A N1A 125.1(6) . . ?
C1A C2A C3A 125.7(6) . . ?
C4A C3A C2A 108.0(6) . . ?
C3A C4A C5A 107.2(6) . . ?
N1A C5A C4A 109.9(6) . . ?
N1A C5A C6A 125.2(6) . . ?
C6A C5A C4A 124.9(6) . . ?
C5A C6A C31A 116.9(6) . . ?
C7A C6A C5A 125.1(6) . . ?
C7A C6A C31A 118.0(6) . . ?
N2A C7A C6A 125.3(6) . . ?
N2A C7A C8A 109.3(6) . . ?
C6A C7A C8A 125.4(7) . . ?
C9A C8A C7A 107.8(7) . . ?
C8A C9A C10A 106.6(7) . . ?
N2A C10A C9A 109.2(6) . . ?
N2A C10A C11A 126.1(7) . . ?
C11A C10A C9A 124.6(7) . . ?
C10A C11A C41A 116.2(7) . . ?
C12A C11A C10A 125.5(7) . . ?
C12A C11A C41A 118.3(7) . . ?
N3A C12A C11A 126.0(6) . . ?
N3A C12A C13A 109.0(6) . . ?
C11A C12A C13A 124.8(7) . . ?
C14A C13A C12A 108.0(7) . . ?
C13A C14A C15A 107.8(7) . . ?
N3A C15A C14A 108.6(6) . . ?
C16A C15A N3A 125.2(7) . . ?
C16A C15A C14A 125.9(7) . . ?
C15A C16A C17A 125.7(7) . . ?
C15A C16A C51A 118.7(7) . . ?
C17A C16A C51A 115.6(6) . . ?
N4A C17A C16A 125.2(7) . . ?
N4A C17A C18A 109.7(7) . . ?
C16A C17A C18A 125.0(7) . . ?
C19A C18A C17A 106.9(6) . . ?
C18A C19A C20A 107.1(6) . . ?
N4A C20A C1A 127.1(6) . . ?
N4A C20A C19A 109.0(6) . . ?
C1A C20A C19A 123.9(7) . . ?
C22B C21B C1A 115.9(18) . . ?
C22B C21B C26B 114(2) . . ?
C26B C21B C1A 125(2) . . ?
C22A C21A C1A 119.3(9) . . ?
C26A C21A C1A 123.0(10) . . ?
C26A C21A C22A 117.7(11) . . ?
C23B C22B C21B 127(2) . . ?
C23A C22A C21A 122.5(12) . . ?
C22B C23B C24B 113(2) . . ?
C22A C23A C24A 118.0(11) . . ?
C25B C24B C23B 123(2) . . ?
C25A C24A C23A 120.7(12) . . ?
C24B C25B C26B 119(2) . . ?
C24A C25A C26A 119.1(12) . . ?
C25B C26B C21B 120(2) . . ?
C21A C26A C25A 121.9(13) . . ?
C32A C31A C6A 120.7(6) . . ?
C36A C31A C6A 121.2(6) . . ?
C36A C31A C32A 118.1(6) . . ?
C33A C32A C31A 121.6(7) . . ?
C32A C33A C34A 118.8(7) . . ?
C35A C34A C33A 120.6(7) . . ?
C34A C35A C36A 120.2(7) . . ?
C31A C36A C35A 120.6(7) . . ?
C42A C41A C11A 120.6(7) . . ?
C42A C41A C46A 117.9(7) . . ?
C46A C41A C11A 121.4(7) . . ?
C41A C42A C43A 123.0(9) . . ?
C42A C43A C44A 119.3(8) . . ?
C43A C44A C45A 119.7(8) . . ?
C44A C45A C46A 119.0(9) . . ?
C41A C46A C45A 120.7(8) . . ?
C52A C51A C16A 122.4(7) . . ?
C52A C51A C56A 118.6(7) . . ?
C56A C51A C16A 119.0(6) . . ?
C51A C52A C53A 120.5(8) . . ?
C54A C53A C52A 119.4(8) . . ?
C55A C54A C53A 120.0(7) . . ?
C54A C55A C56A 121.6(8) . . ?
C55A C56A C51A 119.8(7) . . ?
C62A C61A P1A 121.0(7) . . ?
C62A C61A C66A 115.9(8) . . ?
C66A C61A P1A 123.0(6) . . ?
C61A C62A C63A 121.1(9) . . ?
C64A C63A C62A 121.9(9) . . ?
C63A C64A C65A 118.7(9) . . ?
C66A C65A C64A 119.2(10) . . ?
C65A C66A C61A 122.6(9) . . ?
C72A C71A P1A 119.7(5) . . ?
C72A C71A C76A 119.5(8) . . ?
C76A C71A P1A 120.7(7) . . ?
C71A C72A C73A 121.3(9) . . ?
C74A C73A C72A 119.8(11) . . ?
C75A C74A C73A 118.9(9) . . ?
C74A C75A C76A 124.7(9) . . ?
C71A C76A C75A 115.8(10) . . ?
C82B C81B P1A 126.2(17) . . ?
C82B C81B C86B 111(2) . . ?
C86B C81B P1A 122.4(15) . . ?
C82A C81A P1A 116.7(17) . . ?
C82A C81A C86A 118(2) . . ?
C86A C81A P1A 124.7(16) . . ?
C81B C82B C83B 129(2) . . ?
C81A C82A C83A 118.2(19) . . ?
C84B C83B C82B 116.3(18) . . ?
C84A C83A C82A 122.7(18) . . ?
C83B C84B C85B 120.7(18) . . ?
C85A C84A C83A 120(2) . . ?
C86B C85B C84B 119.5(18) . . ?
C84A C85A C86A 115(2) . . ?
C85B C86B C81B 123.3(19) . . ?
C81A C86A C85A 125(2) . . ?
C2S O1S C5S 114.6(9) . . ?
O1S C2S C3S 106.1(13) . . ?
C2S C3S C4S 102.0(12) . . ?
C5S C4S C3S 108.7(12) . . ?
C4S C5S O1S 100.8(11) . . ?

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
O1W H1WA O1A 0.85 1.86 2.698(9) 170.0 .

_olex2_submission_special_instructions 'No special instructions were received'
