# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2254496'
loop_
_audit_author_name
_audit_author_address
'Liu Sen'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ir(phpyr)2tmd
_chemical_formula_moiety         'C49 H43 Ir N2 O2'
_chemical_formula_sum            'C49 H43 Ir N2 O2'
_chemical_formula_weight         884.05
_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'

_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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.417(2)
_cell_length_b                   11.2309(14)
_cell_length_c                   20.539(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.7690(10)
_cell_angle_gamma                90
_cell_volume                     4003.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.909
_cell_measurement_theta_min      2.347
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.376
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.12
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15305
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.271
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3736
_reflns_number_total             4161
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.060
_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)+(0.0309P)²+1.0556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C21A-C20A \\sim C21-C20
 with sigma of 0.04
 C23A-C21A \\sim C23-C21
 with sigma of 0.02
 C22A-C21A \\sim C22-C21
 with sigma of 0.04
 C23-C20 \\sim C23A-C20A
 with sigma of 0.02
 C24-C23 \\sim C24-C23A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C20-C24 \\sim C20A-C24
 with sigma of 0.04
 C21-C24 \\sim C21A-C24
 with sigma of 0.04
 C22-C24 \\sim C22A-C24
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C24, C23A, C20A, C21A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, C23, C22, C21, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=1-FVAR(1)
 Sof(C23)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C6(H6), C25(H25), C19(H19), C4(H4), C5(H5), C16(H16),
 C12(H12), C18(H18), C10(H10), C17(H17), C11(H11)
6.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C20A(H20D,H20E,
 H20F), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F)
;
_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 0.250000 0.52126(2) 0.500000 0.05171(7) Uani 1 2 d S T P . .
O1 O 0.20098(12) 0.38401(19) 0.43876(10) 0.0692(5) Uani 1 1 d . . . . .
N1 N 0.16932(16) 0.51760(19) 0.56537(14) 0.0594(6) Uani 1 1 d . . . . .
C1 C 0.29736(15) 0.6323(2) 0.56775(12) 0.0513(6) Uani 1 1 d . . . . .
C14 C 0.26992(15) 0.6132(3) 0.62857(12) 0.0573(6) Uani 1 1 d . . . . .
C8 C 0.38761(17) 0.7017(3) 0.68365(14) 0.0635(7) Uani 1 1 d . . . . .
C7 C 0.40626(16) 0.7480(2) 0.62124(14) 0.0580(6) Uani 1 1 d . . . . .
C2 C 0.36238(15) 0.7112(2) 0.56375(12) 0.0528(6) Uani 1 1 d . . . . .
C15 C 0.19309(17) 0.5592(3) 0.62587(13) 0.0615(7) Uani 1 1 d . . . . .
C13 C 0.31824(18) 0.6377(3) 0.68799(13) 0.0646(7) Uani 1 1 d . . . . .
C3 C 0.38202(17) 0.7555(2) 0.50332(13) 0.0623(7) Uani 1 1 d . . . . .
H3 H 0.352553 0.733612 0.465365 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4392(2) 0.7122(4) 0.73978(16) 0.0897(11) Uani 1 1 d . . . . .
H9 H 0.485638 0.752066 0.736926 0.108 Uiso 1 1 calc R U . . .
C24 C 0.21418(16) 0.2743(3) 0.44502(15) 0.0647(7) Uani 1 1 d D . . . .
C6 C 0.46941(18) 0.8249(3) 0.61472(16) 0.0743(8) Uani 1 1 d . . . . .
H6 H 0.498990 0.849768 0.652020 0.089 Uiso 1 1 calc R U . . .
C25 C 0.250000 0.2199(4) 0.500000 0.0781(12) Uani 1 2 d S T P A .
H25 H 0.249999 0.137047 0.500001 0.094 Uiso 1 2 calc R U P . .
C19 C 0.0979(2) 0.4720(3) 0.5525(2) 0.0745(9) Uani 1 1 d . . . . .
H19 H 0.083431 0.442318 0.511039 0.089 Uiso 1 1 calc R U . . .
C4 C 0.4434(2) 0.8300(3) 0.49908(16) 0.0801(9) Uani 1 1 d . . . . .
H4 H 0.455401 0.858286 0.458593 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4879(2) 0.8633(3) 0.55534(19) 0.0864(10) Uani 1 1 d . . . . .
H5 H 0.530638 0.912073 0.552344 0.104 Uiso 1 1 calc R U . . .
C16 C 0.1411(2) 0.5588(4) 0.67353(18) 0.0869(10) Uani 1 1 d . . . . .
H16 H 0.155829 0.589409 0.714754 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3042(2) 0.5898(4) 0.74954(15) 0.0926(12) Uani 1 1 d . . . . .
H12 H 0.258771 0.548002 0.753827 0.111 Uiso 1 1 calc R U . . .
C23 C 0.1893(4) 0.2066(7) 0.3820(4) 0.087(2) Uani 0.757(12) 1 d D . P A 1
C18 C 0.0466(3) 0.4684(4) 0.5990(3) 0.0959(13) Uani 1 1 d . . . . .
H18 H -0.002290 0.436130 0.589546 0.115 Uiso 1 1 calc R U . . .
C10 C 0.4229(3) 0.6657(5) 0.79796(18) 0.1164(16) Uani 1 1 d . . . . .
H10 H 0.457322 0.675991 0.834595 0.140 Uiso 1 1 calc R U . . .
C17 C 0.0684(3) 0.5137(4) 0.6606(3) 0.0991(14) Uani 1 1 d . . . . .
H17 H 0.033870 0.513450 0.692776 0.119 Uiso 1 1 calc R U . . .
C11 C 0.3560(3) 0.6035(5) 0.80317(17) 0.1172(16) Uani 1 1 d . . . . .
H11 H 0.345708 0.570623 0.843069 0.141 Uiso 1 1 calc R U . . .
C21 C 0.2649(5) 0.2019(9) 0.3458(4) 0.125(3) Uani 0.757(12) 1 d D . P A 1
H21A H 0.280186 0.281296 0.335480 0.188 Uiso 0.757(12) 1 calc R U P A 1
H21B H 0.255766 0.156661 0.306277 0.188 Uiso 0.757(12) 1 calc R U P A 1
H21C H 0.305051 0.164705 0.373561 0.188 Uiso 0.757(12) 1 calc R U P A 1
C20 C 0.1302(5) 0.2729(7) 0.3393(4) 0.135(4) Uani 0.757(12) 1 d D . P A 1
H20A H 0.083855 0.280254 0.361161 0.203 Uiso 0.757(12) 1 calc R U P A 1
H20B H 0.119438 0.230320 0.299048 0.203 Uiso 0.757(12) 1 calc R U P A 1
H20C H 0.149471 0.350759 0.330224 0.203 Uiso 0.757(12) 1 calc R U P A 1
C22 C 0.1620(8) 0.0807(8) 0.3934(5) 0.157(4) Uani 0.757(12) 1 d D U P A 1
H22A H 0.203258 0.035405 0.415211 0.235 Uiso 0.757(12) 1 calc R U P A 1
H22B H 0.146148 0.044104 0.352245 0.235 Uiso 0.757(12) 1 calc R U P A 1
H22C H 0.119262 0.082769 0.420081 0.235 Uiso 0.757(12) 1 calc R U P A 1
C20A C 0.1027(10) 0.192(2) 0.3850(14) 0.127(8) Uani 0.243(12) 1 d D U P A 2
H20D H 0.082474 0.169409 0.425315 0.191 Uiso 0.243(12) 1 calc R U P A 2
H20E H 0.082601 0.139833 0.350731 0.191 Uiso 0.243(12) 1 calc R U P A 2
H20F H 0.087838 0.272492 0.374429 0.191 Uiso 0.243(12) 1 calc R U P A 2
C21A C 0.2230(18) 0.229(3) 0.3295(10) 0.128(8) Uani 0.243(12) 1 d D U P A 2
H21D H 0.238553 0.310544 0.335534 0.191 Uiso 0.243(12) 1 calc R U P A 2
H21E H 0.184841 0.223257 0.293181 0.191 Uiso 0.243(12) 1 calc R U P A 2
H21F H 0.266936 0.181474 0.321122 0.191 Uiso 0.243(12) 1 calc R U P A 2
C22A C 0.2113(15) 0.0541(15) 0.4045(12) 0.107(7) Uani 0.243(12) 1 d D . P A 2
H22D H 0.266179 0.048550 0.413149 0.161 Uiso 0.243(12) 1 calc R U P A 2
H22E H 0.195150 0.007373 0.366719 0.161 Uiso 0.243(12) 1 calc R U P A 2
H22F H 0.186777 0.024780 0.441528 0.161 Uiso 0.243(12) 1 calc R U P A 2
C23A C 0.1887(12) 0.1833(17) 0.3922(10) 0.089(6) Uani 0.243(12) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.1234(19) 2_556 ?
Ir1 O1 2.1234(19) . ?
Ir1 N1 2.023(3) 2_556 ?
Ir1 N1 2.023(3) . ?
Ir1 C1 1.995(2) 2_556 ?
Ir1 C1 1.995(3) . ?
O1 C24 1.258(4) . ?
N1 C15 1.360(4) . ?
N1 C19 1.352(4) . ?
C1 C14 1.391(4) . ?
C1 C2 1.446(4) . ?
C14 C15 1.466(4) . ?
C14 C13 1.450(4) . ?
C8 C7 1.445(4) . ?
C8 C13 1.415(4) . ?
C8 C9 1.407(4) . ?
C7 C2 1.414(4) . ?
C7 C6 1.413(4) . ?
C2 C3 1.406(4) . ?
C15 C16 1.388(5) . ?
C13 C12 1.414(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.356(5) . ?
C24 C25 1.386(4) . ?
C24 C23 1.532(6) . ?
C24 C23A 1.529(15) . ?
C6 H6 0.9300 . ?
C6 C5 1.357(5) . ?
C25 H25 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.360(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(5) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.370(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.374(5) . ?
C23 C21 1.565(8) . ?
C23 C20 1.494(9) . ?
C23 C22 1.517(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(6) . ?
C17 H17 0.9300 . ?
C11 H11 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C20A C23A 1.496(17) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C21A C23A 1.552(17) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C22A C23A 1.518(17) . ?

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 O1 86.90(11) . 2_556 ?
N1 Ir1 O1 81.91(9) . 2_556 ?
N1 Ir1 O1 96.38(9) 2_556 2_556 ?
N1 Ir1 O1 81.91(9) 2_556 . ?
N1 Ir1 O1 96.38(9) . . ?
N1 Ir1 N1 177.67(12) 2_556 . ?
C1 Ir1 O1 171.65(8) . . ?
C1 Ir1 O1 85.29(10) . 2_556 ?
C1 Ir1 O1 171.65(8) 2_556 2_556 ?
C1 Ir1 O1 85.29(10) 2_556 . ?
C1 Ir1 N1 101.88(10) . 2_556 ?
C1 Ir1 N1 79.60(10) . . ?
C1 Ir1 N1 101.88(10) 2_556 . ?
C1 Ir1 N1 79.60(10) 2_556 2_556 ?
C1 Ir1 C1 102.65(15) . 2_556 ?
C24 O1 Ir1 126.12(19) . . ?
C15 N1 Ir1 115.1(2) . . ?
C19 N1 Ir1 123.9(3) . . ?
C19 N1 C15 120.9(3) . . ?
C14 C1 Ir1 112.16(19) . . ?
C14 C1 C2 118.3(2) . . ?
C2 C1 Ir1 128.60(19) . . ?
C1 C14 C15 114.2(2) . . ?
C1 C14 C13 120.5(2) . . ?
C13 C14 C15 125.1(2) . . ?
C13 C8 C7 119.7(2) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 C13 118.8(3) . . ?
C2 C7 C8 119.3(2) . . ?
C6 C7 C8 122.6(3) . . ?
C6 C7 C2 118.1(3) . . ?
C7 C2 C1 120.2(2) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 C7 118.6(2) . . ?
N1 C15 C14 112.6(2) . . ?
N1 C15 C16 118.5(3) . . ?
C16 C15 C14 128.5(3) . . ?
C8 C13 C14 118.8(2) . . ?
C12 C13 C14 123.3(3) . . ?
C12 C13 C8 117.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
O1 C24 C25 125.5(3) . . ?
O1 C24 C23 111.3(4) . . ?
O1 C24 C23A 122.9(9) . . ?
C25 C24 C23 123.1(4) . . ?
C25 C24 C23A 111.5(9) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C24 C25 C24 127.6(4) 2_556 . ?
C24 C25 H25 116.2 2_556 . ?
C24 C25 H25 116.2 . . ?
N1 C19 H19 119.3 . . ?
N1 C19 C18 121.5(4) . . ?
C18 C19 H19 119.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12 119.2 . . ?
C24 C23 C21 103.2(5) . . ?
C20 C23 C24 112.4(5) . . ?
C20 C23 C21 107.7(7) . . ?
C20 C23 C22 110.2(7) . . ?
C22 C23 C24 113.7(6) . . ?
C22 C23 C21 109.2(7) . . ?
C19 C18 H18 120.6 . . ?
C19 C18 C17 118.8(4) . . ?
C17 C18 H18 120.6 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 120.0 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C20 H20A 109.5 . . ?
C23 C20 H20B 109.5 . . ?
C23 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C23A C20A H20D 109.5 . . ?
C23A C20A H20E 109.5 . . ?
C23A C20A H20F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23A C21A H21D 109.5 . . ?
C23A C21A H21E 109.5 . . ?
C23A C21A H21F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C23A C22A H22D 109.5 . . ?
C23A C22A H22E 109.5 . . ?
C23A C22A H22F 109.5 . . ?
C24 C23A C21A 104.9(14) . . ?
C20A C23A C24 104.8(12) . . ?
C20A C23A C21A 110.4(18) . . ?
C20A C23A C22A 108.8(16) . . ?
C22A C23A C24 117.7(14) . . ?
C22A C23A C21A 110.0(17) . . ?

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 O1 C24 C25 14.4(4) . . . . ?
Ir1 O1 C24 C23 -162.6(3) . . . . ?
Ir1 O1 C24 C23A -168.3(10) . . . . ?
Ir1 N1 C15 C14 7.6(3) . . . . ?
Ir1 N1 C15 C16 -179.5(3) . . . . ?
Ir1 N1 C19 C18 177.9(3) . . . . ?
Ir1 C1 C14 C15 -25.4(3) . . . . ?
Ir1 C1 C14 C13 150.1(2) . . . . ?
Ir1 C1 C2 C7 -155.5(2) . . . . ?
Ir1 C1 C2 C3 26.3(4) . . . . ?
O1 C24 C25 C24 -8.1(2) . . . 2_556 ?
O1 C24 C23 C21 93.5(7) . . . . ?
O1 C24 C23 C20 -22.2(8) . . . . ?
O1 C24 C23 C22 -148.3(7) . . . . ?
O1 C24 C23A C20A -61.6(18) . . . . ?
O1 C24 C23A C21A 54.7(17) . . . . ?
O1 C24 C23A C22A 177.3(15) . . . . ?
N1 C15 C16 C17 2.2(6) . . . . ?
N1 C19 C18 C17 0.5(6) . . . . ?
C1 C14 C15 N1 11.7(4) . . . . ?
C1 C14 C15 C16 -160.3(4) . . . . ?
C1 C14 C13 C8 11.7(4) . . . . ?
C1 C14 C13 C12 -161.1(3) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
C14 C1 C2 C7 12.7(4) . . . . ?
C14 C1 C2 C3 -165.5(3) . . . . ?
C14 C15 C16 C17 173.7(4) . . . . ?
C14 C13 C12 C11 172.2(4) . . . . ?
C8 C7 C2 C1 2.8(4) . . . . ?
C8 C7 C2 C3 -179.0(3) . . . . ?
C8 C7 C6 C5 177.1(3) . . . . ?
C8 C13 C12 C11 -0.6(6) . . . . ?
C8 C9 C10 C11 1.9(8) . . . . ?
C7 C8 C13 C14 4.2(4) . . . . ?
C7 C8 C13 C12 177.4(3) . . . . ?
C7 C8 C9 C10 -178.0(4) . . . . ?
C7 C2 C3 C4 1.9(4) . . . . ?
C7 C6 C5 C4 1.7(6) . . . . ?
C2 C1 C14 C15 164.5(2) . . . . ?
C2 C1 C14 C13 -20.0(4) . . . . ?
C2 C7 C6 C5 0.2(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C15 N1 C19 C18 1.5(5) . . . . ?
C15 C14 C13 C8 -173.3(3) . . . . ?
C15 C14 C13 C12 13.9(5) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C13 C14 C15 N1 -163.6(3) . . . . ?
C13 C14 C15 C16 24.5(5) . . . . ?
C13 C8 C7 C2 -11.2(4) . . . . ?
C13 C8 C7 C6 172.0(3) . . . . ?
C13 C8 C9 C10 -2.0(6) . . . . ?
C13 C12 C11 C10 0.6(8) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C9 C8 C7 C2 164.8(3) . . . . ?
C9 C8 C7 C6 -12.0(5) . . . . ?
C9 C8 C13 C14 -171.9(3) . . . . ?
C9 C8 C13 C12 1.3(5) . . . . ?
C9 C10 C11 C12 -1.2(8) . . . . ?
C6 C7 C2 C1 179.8(3) . . . . ?
C6 C7 C2 C3 -2.0(4) . . . . ?
C25 C24 C23 C21 -83.5(7) . . . . ?
C25 C24 C23 C20 160.8(6) . . . . ?
C25 C24 C23 C22 34.6(9) . . . . ?
C25 C24 C23A C20A 116.1(16) . . . . ?
C25 C24 C23A C21A -127.7(15) . . . . ?
C25 C24 C23A C22A -5(2) . . . . ?
C19 N1 C15 C14 -175.6(3) . . . . ?
C19 N1 C15 C16 -2.8(5) . . . . ?
C19 C18 C17 C16 -1.2(7) . . . . ?
C23 C24 C25 C24 168.5(4) . . . 2_556 ?
C23A C24 C25 C24 174.4(9) . . . 2_556 ?


_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_2
_database_code_depnum_ccdc_archive 'CCDC 2254497'
loop_
_audit_author_name
_audit_author_address
'Liu Sen'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Ir1-B
_chemical_name_systematic        Ir(phpyr)2tmd
_chemical_formula_moiety         'C49 H43 Ir N2 O2'
_chemical_formula_sum            'C49 H43 Ir N2 O2'
_chemical_formula_weight         884.05
_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'

_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 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.090(9)
_cell_length_b                   42.98(4)
_cell_length_c                   9.476(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.520(13)
_cell_angle_gamma                90
_cell_volume                     3919(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5844
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.078
_cell_measurement_theta_min      2.169
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    3.449
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1401
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18526
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.948
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4777
_reflns_number_total             6882
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.008
_refine_diff_density_min         -2.744
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      0.979
_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)+(0.0746P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C15, C16
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 1
 C15, C16, C17, C18, C19, N1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 N2, C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C33, C20, C34, C32, C27, C21, C26, C28, C29, C30, C31, C25, C24, C23, C22
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O2, O1, O2, C43, C44, C45
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C42, C39, C40, C41
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C2 \\sim C3 \\sim C1 \\sim C6 \\sim C5 \\sim C4: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C15 \\sim N1 \\sim C19 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C33) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.008 and
sigma for terminal atoms of 0.016
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C31(H31), C3(H3), C4(H4), C29(H29), C23(H23), C38(H38), C10(H10),
 C19(H19), C30(H30), C28(H28), C17(H17), C36(H36), C13(H13), C37(H37), C18(H18),
  C22(H22), C24(H24), C9(H9), C44(H44), C11(H11), C8(H8), C16(H16), C35(H35),
 C5(H5)
4.b Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C39(H39A,H39B,H39C), C48(H48A,H48B,H48C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.77526(3) 0.12984(2) 0.58729(3) 0.02546(15) Uani 1 1 d . . . . .
O1 O 0.9553(5) 0.15459(14) 0.7135(6) 0.0304(15) Uani 1 1 d . U . . .
O2 O 0.8501(6) 0.09082(14) 0.7256(6) 0.0311(15) Uani 1 1 d . U . . .
C25 C 0.4726(10) 0.2302(2) 0.2882(11) 0.045(2) Uani 1 1 d . U . . .
H25 H 0.464462 0.247504 0.227034 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9439(10) 0.2110(2) 0.2620(10) 0.039(2) Uani 1 1 d . U . . .
H31 H 1.024698 0.199163 0.290801 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5705(9) 0.0997(2) 0.3270(10) 0.037(2) Uani 1 1 d . U . . .
H3 H 0.610613 0.112013 0.270318 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7095(9) 0.2202(2) 0.2676(8) 0.0292(18) Uani 1 1 d . U . . .
C26 C 0.5924(9) 0.2124(2) 0.3200(9) 0.0291(18) Uani 1 1 d . U . . .
C33 C 0.8223(9) 0.1709(2) 0.3729(8) 0.0270(18) Uani 1 1 d . U . . .
C15 C 0.6105(9) 0.1210(2) 0.7980(9) 0.0312(16) Uani 1 1 d . U . . .
C14 C 0.5577(8) 0.0917(2) 0.7221(10) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.6103(9) 0.1041(2) 0.4799(9) 0.0277(19) Uani 1 1 d . U . . .
C45 C 0.9659(10) 0.0892(2) 0.8267(10) 0.037(2) Uani 1 1 d . U . . .
C4 C 0.4747(10) 0.0779(2) 0.2577(10) 0.043(2) Uani 1 1 d . U . . .
H4 H 0.447520 0.076194 0.155082 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4535(9) 0.0608(2) 0.4913(10) 0.037(2) Uani 1 1 d . U . . .
C49 C 1.1356(11) 0.0515(3) 0.9988(12) 0.061(3) Uani 1 1 d . U . . .
H49A H 1.201118 0.053984 0.944185 0.092 Uiso 1 1 calc R U . . .
H49B H 1.143961 0.030888 1.040001 0.092 Uiso 1 1 calc R U . . .
H49C H 1.154374 0.066517 1.077137 0.092 Uiso 1 1 calc R U . . .
N2 N 0.8915(8) 0.12077(19) 0.4565(8) 0.0375(18) Uani 1 1 d . U . . .
N1 N 0.6829(7) 0.14155(19) 0.7403(8) 0.0313(14) Uani 1 1 d . U . . .
C29 C 0.8250(10) 0.2569(2) 0.1449(10) 0.040(2) Uani 1 1 d . U . . .
H29 H 0.821914 0.274941 0.089490 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3750(10) 0.1968(3) 0.4310(11) 0.054(3) Uani 1 1 d . U . . .
H23 H 0.301220 0.191322 0.465775 0.064 Uiso 1 1 calc R U . . .
C38 C 0.9587(10) 0.0935(3) 0.4610(11) 0.048(2) Uani 1 1 d . U . . .
H38 H 0.940290 0.077376 0.517775 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3291(13) -0.0059(3) 0.7556(15) 0.066(3) Uani 1 1 d . U . . .
H10 H 0.304842 -0.020769 0.814634 0.080 Uiso 1 1 calc R U . . .
C19 C 0.7153(9) 0.1703(2) 0.8044(9) 0.0344(16) Uani 1 1 d . U . . .
H19 H 0.759045 0.184730 0.760306 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4419(10) 0.0421(2) 0.7356(11) 0.038(2) Uani 1 1 d . . . . .
C30 C 0.9436(10) 0.2384(2) 0.1855(11) 0.042(2) Uani 1 1 d . U . . .
H30 H 1.022565 0.244405 0.161211 0.051 Uiso 1 1 calc R U . . .
C34 C 0.9129(10) 0.1453(2) 0.3722(11) 0.038(2) Uani 1 1 d . U . . .
C21 C 0.6029(9) 0.1857(2) 0.4147(9) 0.0281(18) Uani 1 1 d . U . . .
C28 C 0.7132(9) 0.2480(2) 0.1884(9) 0.035(2) Uani 1 1 d . U . . .
H28 H 0.635458 0.260862 0.164876 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6191(10) 0.1576(3) 0.9943(11) 0.0428(17) Uani 1 1 d . U . . .
H17 H 0.599968 0.162673 1.081557 0.051 Uiso 1 1 calc R U . . .
C36 C 1.0794(15) 0.1130(4) 0.3007(16) 0.083(3) Uani 1 1 d . U . . .
H36 H 1.149143 0.111498 0.255535 0.099 Uiso 1 1 calc R U . . .
C13 C 0.5126(10) 0.0695(2) 0.7968(10) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.529720 0.072462 0.897915 0.047 Uiso 1 1 calc R U . . .
C37 C 1.0557(13) 0.0885(3) 0.3834(14) 0.072(3) Uani 1 1 d . U . . .
H37 H 1.101392 0.069571 0.387644 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6853(9) 0.1784(3) 0.9313(9) 0.0388(17) Uani 1 1 d . U . . .
H18 H 0.709872 0.197946 0.973554 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4906(9) 0.1791(2) 0.4647(9) 0.035(2) Uani 1 1 d . U . . .
H22 H 0.495083 0.161713 0.524266 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7246(8) 0.1656(2) 0.4470(8) 0.0220(17) Uani 1 1 d . U . . .
C43 C 1.0533(9) 0.1432(2) 0.8195(10) 0.036(2) Uani 1 1 d . U . . .
C24 C 0.3666(11) 0.2233(3) 0.3434(12) 0.054(3) Uani 1 1 d . U . . .
H24 H 0.288920 0.236123 0.323061 0.065 Uiso 1 1 calc R U . . .
C46 C 0.9909(10) 0.0561(3) 0.8971(11) 0.046(3) Uani 1 1 d . U . . .
C32 C 0.8254(9) 0.2005(2) 0.2981(9) 0.0291(18) Uani 1 1 d . U . . .
C9 C 0.2938(13) -0.0106(3) 0.6063(14) 0.072(3) Uani 1 1 d . U . . .
H9 H 0.246988 -0.028573 0.564062 0.086 Uiso 1 1 calc R U . . .
C44 C 1.0588(11) 0.1130(3) 0.8733(11) 0.049(3) Uani 1 1 d . U . . .
H44 H 1.136637 0.108307 0.952382 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3988(11) 0.0200(3) 0.8200(13) 0.054(3) Uani 1 1 d . . . . .
H11 H 0.417981 0.022949 0.921414 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3287(12) 0.0116(3) 0.5195(14) 0.062(3) Uani 1 1 d . U . . .
H8 H 0.300710 0.008750 0.417550 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4045(10) 0.0385(3) 0.5775(11) 0.043(3) Uani 1 1 d . . . . .
C39 C 1.1027(13) 0.1964(3) 0.9319(16) 0.085(4) Uani 1 1 d . U . . .
H39A H 1.042693 0.205868 0.844147 0.127 Uiso 1 1 calc R U . . .
H39B H 1.173136 0.210944 0.982372 0.127 Uiso 1 1 calc R U . . .
H39C H 1.049215 0.190374 0.995860 0.127 Uiso 1 1 calc R U . . .
C42 C 1.1719(10) 0.1673(3) 0.8891(12) 0.049(2) Uani 1 1 d . U . . .
C16 C 0.5810(10) 0.1295(2) 0.9304(11) 0.0410(17) Uani 1 1 d . U . . .
H16 H 0.534717 0.115536 0.973941 0.049 Uiso 1 1 calc R U . . .
C35 C 1.0001(13) 0.1400(3) 0.2841(14) 0.068(3) Uani 1 1 d . U . . .
H35 H 1.005006 0.154686 0.213815 0.082 Uiso 1 1 calc R U . . .
C1 C 0.5426(8) 0.0860(2) 0.5633(9) 0.0274(19) Uani 1 1 d . U . . .
C5 C 0.4186(10) 0.0585(3) 0.3386(11) 0.045(2) Uani 1 1 d . U . . .
H5 H 0.355532 0.043287 0.290097 0.054 Uiso 1 1 calc R U . . .
C48 C 0.9702(16) 0.0317(3) 0.7724(15) 0.101(5) Uani 1 1 d . U . . .
H48A H 0.877632 0.033383 0.705631 0.151 Uiso 1 1 calc R U . . .
H48B H 0.983848 0.011221 0.814728 0.151 Uiso 1 1 calc R U . . .
H48C H 1.036170 0.035344 0.719362 0.151 Uiso 1 1 calc R U . . .
C40 C 1.2391(14) 0.1730(4) 0.7729(15) 0.092(4) Uani 1 1 d . U . . .
H40A H 1.270081 0.153565 0.743782 0.138 Uiso 1 1 calc R U . . .
H40B H 1.317236 0.186571 0.810520 0.138 Uiso 1 1 calc R U . . .
H40C H 1.173555 0.182464 0.688721 0.138 Uiso 1 1 calc R U . . .
C41 C 1.2741(10) 0.1558(3) 1.0326(12) 0.059(3) Uani 1 1 d . U . . .
H41A H 1.224942 0.151021 1.102275 0.089 Uiso 1 1 calc R U . . .
H41B H 1.341661 0.171761 1.072806 0.089 Uiso 1 1 calc R U . . .
H41C H 1.320197 0.137510 1.013401 0.089 Uiso 1 1 calc R U . . .
C47 C 0.8858(16) 0.0506(4) 0.9735(18) 0.110(6) Uani 1 1 d . U . . .
H47A H 0.875646 0.068952 1.027004 0.165 Uiso 1 1 calc R U . . .
H47B H 0.914727 0.033544 1.041350 0.165 Uiso 1 1 calc R U . . .
H47C H 0.798399 0.045641 0.902051 0.165 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.134(5) . ?
Ir1 O2 2.122(6) . ?
Ir1 C2 2.002(9) . ?
Ir1 N2 1.984(9) . ?
Ir1 N1 2.010(8) . ?
Ir1 C20 1.994(8) . ?
O1 C43 1.276(10) . ?
O2 C45 1.270(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(13) . ?
C25 C24 1.357(14) . ?
C31 H31 0.9300 . ?
C31 C30 1.381(13) . ?
C31 C32 1.413(13) . ?
C3 H3 0.9300 . ?
C3 C2 1.395(12) . ?
C3 C4 1.365(13) . ?
C27 C26 1.452(13) . ?
C27 C28 1.419(12) . ?
C27 C32 1.401(12) . ?
C26 C21 1.440(12) . ?
C33 C34 1.432(13) . ?
C33 C20 1.391(11) . ?
C33 C32 1.463(12) . ?
C15 C14 1.468(13) . ?
C15 N1 1.360(12) . ?
C15 C16 1.423(13) . ?
C14 C13 1.348(13) . ?
C14 C1 1.488(12) . ?
C2 C1 1.423(13) . ?
C45 C46 1.560(13) . ?
C45 C44 1.367(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(14) . ?
C6 C7 1.440(14) . ?
C6 C1 1.440(12) . ?
C6 C5 1.386(13) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C46 1.501(13) . ?
N2 C38 1.348(13) . ?
N2 C34 1.378(12) . ?
N1 C19 1.373(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(13) . ?
C29 C28 1.368(13) . ?
C23 H23 0.9300 . ?
C23 C22 1.346(13) . ?
C23 C24 1.399(15) . ?
C38 H38 0.9300 . ?
C38 C37 1.406(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.366(16) . ?
C10 C11 1.358(15) . ?
C19 H19 0.9300 . ?
C19 C18 1.371(12) . ?
C12 C13 1.407(14) . ?
C12 C11 1.393(14) . ?
C12 C7 1.439(13) . ?
C30 H30 0.9300 . ?
C34 C35 1.401(15) . ?
C21 C22 1.383(12) . ?
C21 C20 1.458(12) . ?
C28 H28 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.358(14) . ?
C17 C16 1.354(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(17) . ?
C36 C35 1.391(19) . ?
C13 H13 0.9300 . ?
C37 H37 0.9300 . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C43 C44 1.390(14) . ?
C43 C42 1.569(14) . ?
C24 H24 0.9300 . ?
C46 C48 1.547(17) . ?
C46 C47 1.473(18) . ?
C9 H9 0.9300 . ?
C9 C8 1.374(16) . ?
C44 H44 0.9300 . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.403(15) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C42 1.543(17) . ?
C42 C40 1.477(16) . ?
C42 C41 1.521(14) . ?
C16 H16 0.9300 . ?
C35 H35 0.9300 . ?
C5 H5 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ir1 O1 87.9(2) . . ?
C2 Ir1 O1 175.8(3) . . ?
C2 Ir1 O2 87.9(3) . . ?
C2 Ir1 N1 90.6(3) . . ?
N2 Ir1 O1 83.4(3) . . ?
N2 Ir1 O2 93.6(3) . . ?
N2 Ir1 C2 97.5(3) . . ?
N2 Ir1 N1 171.7(3) . . ?
N2 Ir1 C20 79.4(3) . . ?
N1 Ir1 O1 88.4(3) . . ?
N1 Ir1 O2 84.7(3) . . ?
C20 Ir1 O1 89.7(3) . . ?
C20 Ir1 O2 172.8(3) . . ?
C20 Ir1 C2 94.6(3) . . ?
C20 Ir1 N1 101.9(3) . . ?
C43 O1 Ir1 125.3(6) . . ?
C45 O2 Ir1 125.7(6) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.1(10) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.1(9) . . ?
C32 C31 H31 119.0 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C4 C3 C2 122.3(10) . . ?
C28 C27 C26 121.8(8) . . ?
C32 C27 C26 120.4(8) . . ?
C32 C27 C28 117.7(8) . . ?
C25 C26 C27 123.1(9) . . ?
C25 C26 C21 118.1(9) . . ?
C21 C26 C27 118.7(8) . . ?
C34 C33 C32 124.0(8) . . ?
C20 C33 C34 115.4(8) . . ?
C20 C33 C32 120.6(8) . . ?
N1 C15 C14 121.3(8) . . ?
N1 C15 C16 117.9(9) . . ?
C16 C15 C14 120.7(9) . . ?
C15 C14 C1 123.3(9) . . ?
C13 C14 C15 118.8(9) . . ?
C13 C14 C1 117.7(9) . . ?
C3 C2 Ir1 122.6(7) . . ?
C3 C2 C1 117.7(8) . . ?
C1 C2 Ir1 119.0(6) . . ?
O2 C45 C46 111.4(8) . . ?
O2 C45 C44 126.1(9) . . ?
C44 C45 C46 122.4(8) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(9) . . ?
C5 C4 H4 119.9 . . ?
C1 C6 C7 120.2(8) . . ?
C5 C6 C7 121.4(9) . . ?
C5 C6 C1 118.4(9) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
C38 N2 Ir1 122.5(7) . . ?
C38 N2 C34 121.2(9) . . ?
C34 N2 Ir1 115.9(7) . . ?
C15 N1 Ir1 123.3(7) . . ?
C15 N1 C19 119.5(8) . . ?
C19 N1 Ir1 116.4(6) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.3(9) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(10) . . ?
C24 C23 H23 120.2 . . ?
N2 C38 H38 118.7 . . ?
N2 C38 C37 122.6(11) . . ?
C37 C38 H38 118.7 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C11 C10 C9 121.7(12) . . ?
N1 C19 H19 118.9 . . ?
C18 C19 N1 122.1(9) . . ?
C18 C19 H19 118.9 . . ?
C13 C12 C7 117.3(9) . . ?
C11 C12 C13 122.7(10) . . ?
C11 C12 C7 119.8(10) . . ?
C31 C30 C29 119.9(10) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
N2 C34 C33 111.9(9) . . ?
N2 C34 C35 117.2(10) . . ?
C35 C34 C33 130.1(10) . . ?
C26 C21 C20 120.2(8) . . ?
C22 C21 C26 117.6(8) . . ?
C22 C21 C20 122.0(8) . . ?
C27 C28 H28 118.3 . . ?
C29 C28 C27 123.5(9) . . ?
C29 C28 H28 118.3 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(10) . . ?
C37 C36 H36 119.7 . . ?
C37 C36 C35 120.7(14) . . ?
C35 C36 H36 119.7 . . ?
C14 C13 C12 125.9(9) . . ?
C14 C13 H13 117.0 . . ?
C12 C13 H13 117.0 . . ?
C38 C37 H37 121.7 . . ?
C36 C37 C38 116.6(13) . . ?
C36 C37 H37 121.7 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(10) . . ?
C17 C18 H18 120.5 . . ?
C23 C22 C21 122.9(10) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C33 C20 Ir1 112.6(6) . . ?
C33 C20 C21 118.5(7) . . ?
C21 C20 Ir1 128.9(6) . . ?
O1 C43 C44 125.6(9) . . ?
O1 C43 C42 113.0(9) . . ?
C44 C43 C42 121.4(8) . . ?
C25 C24 C23 119.6(9) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C49 C46 C45 113.4(9) . . ?
C49 C46 C48 106.3(10) . . ?
C48 C46 C45 109.0(9) . . ?
C47 C46 C45 108.1(10) . . ?
C47 C46 C49 111.6(10) . . ?
C47 C46 C48 108.3(11) . . ?
C31 C32 C33 122.7(8) . . ?
C27 C32 C31 118.2(8) . . ?
C27 C32 C33 119.1(8) . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C8 118.8(12) . . ?
C8 C9 H9 120.6 . . ?
C45 C44 C43 129.2(9) . . ?
C45 C44 H44 115.4 . . ?
C43 C44 H44 115.4 . . ?
C10 C11 C12 120.6(11) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C9 C8 H8 118.4 . . ?
C9 C8 C7 123.1(11) . . ?
C7 C8 H8 118.4 . . ?
C12 C7 C6 119.6(9) . . ?
C8 C7 C6 124.4(10) . . ?
C8 C7 C12 115.9(10) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C39 H39A 109.5 . . ?
C42 C39 H39B 109.5 . . ?
C42 C39 H39C 109.5 . . ?
C39 C42 C43 107.3(9) . . ?
C40 C42 C43 105.0(9) . . ?
C40 C42 C39 114.1(11) . . ?
C40 C42 C41 112.4(10) . . ?
C41 C42 C43 112.8(9) . . ?
C41 C42 C39 105.4(10) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(10) . . ?
C17 C16 H16 119.4 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(13) . . ?
C36 C35 H35 119.7 . . ?
C2 C1 C14 123.4(8) . . ?
C2 C1 C6 119.0(8) . . ?
C6 C1 C14 117.6(9) . . ?
C4 C5 C6 121.6(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C40 H40A 109.5 . . ?
C42 C40 H40B 109.5 . . ?
C42 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C43 C44 -1.5(14) . . . . ?
Ir1 O1 C43 C42 179.4(6) . . . . ?
Ir1 O2 C45 C46 -175.5(6) . . . . ?
Ir1 O2 C45 C44 5.6(15) . . . . ?
Ir1 C2 C1 C14 19.1(12) . . . . ?
Ir1 C2 C1 C6 -161.5(7) . . . . ?
Ir1 N2 C38 C37 -171.2(8) . . . . ?
Ir1 N2 C34 C33 -12.4(10) . . . . ?
Ir1 N2 C34 C35 177.0(8) . . . . ?
Ir1 N1 C19 C18 -165.2(7) . . . . ?
O1 C43 C44 C45 1.0(19) . . . . ?
O1 C43 C42 C39 53.4(12) . . . . ?
O1 C43 C42 C40 -68.3(12) . . . . ?
O1 C43 C42 C41 169.1(9) . . . . ?
O2 C45 C46 C49 170.3(9) . . . . ?
O2 C45 C46 C48 52.1(12) . . . . ?
O2 C45 C46 C47 -65.4(12) . . . . ?
O2 C45 C44 C43 -3(2) . . . . ?
C25 C26 C21 C22 1.7(12) . . . . ?
C25 C26 C21 C20 177.7(8) . . . . ?
C3 C2 C1 C14 -169.8(9) . . . . ?
C3 C2 C1 C6 9.6(13) . . . . ?
C3 C4 C5 C6 1.9(17) . . . . ?
C27 C26 C21 C22 179.2(8) . . . . ?
C27 C26 C21 C20 -4.9(12) . . . . ?
C26 C25 C24 C23 -2.4(17) . . . . ?
C26 C27 C28 C29 176.1(8) . . . . ?
C26 C27 C32 C31 -171.7(8) . . . . ?
C26 C27 C32 C33 4.9(12) . . . . ?
C26 C21 C22 C23 -1.3(14) . . . . ?
C26 C21 C20 Ir1 173.7(6) . . . . ?
C26 C21 C20 C33 -6.4(11) . . . . ?
C33 C34 C35 C36 -179.2(12) . . . . ?
C15 C14 C13 C12 170.7(9) . . . . ?
C15 C14 C1 C2 17.4(13) . . . . ?
C15 C14 C1 C6 -162.0(8) . . . . ?
C15 N1 C19 C18 4.4(13) . . . . ?
C14 C15 N1 Ir1 -19.3(11) . . . . ?
C14 C15 N1 C19 171.8(8) . . . . ?
C14 C15 C16 C17 -174.3(9) . . . . ?
C2 C3 C4 C5 -2.9(16) . . . . ?
C4 C3 C2 Ir1 167.8(8) . . . . ?
C4 C3 C2 C1 -2.9(15) . . . . ?
N2 C38 C37 C36 -0.1(18) . . . . ?
N2 C34 C35 C36 -10.6(17) . . . . ?
N1 C15 C14 C13 166.4(9) . . . . ?
N1 C15 C14 C1 -17.6(13) . . . . ?
N1 C15 C16 C17 2.4(14) . . . . ?
N1 C19 C18 C17 -1.2(14) . . . . ?
C38 N2 C34 C33 174.8(8) . . . . ?
C38 N2 C34 C35 4.1(14) . . . . ?
C10 C9 C8 C7 3(2) . . . . ?
C30 C31 C32 C27 -6.5(13) . . . . ?
C30 C31 C32 C33 177.1(8) . . . . ?
C30 C29 C28 C27 -2.7(14) . . . . ?
C34 C33 C20 Ir1 19.1(9) . . . . ?
C34 C33 C20 C21 -160.8(8) . . . . ?
C34 C33 C32 C31 -22.5(13) . . . . ?
C34 C33 C32 C27 161.1(8) . . . . ?
C34 N2 C38 C37 1.2(15) . . . . ?
C28 C27 C26 C25 4.7(13) . . . . ?
C28 C27 C26 C21 -172.6(7) . . . . ?
C28 C27 C32 C31 6.5(12) . . . . ?
C28 C27 C32 C33 -176.9(7) . . . . ?
C28 C29 C30 C31 2.9(14) . . . . ?
C13 C14 C1 C2 -166.6(9) . . . . ?
C13 C14 C1 C6 14.0(13) . . . . ?
C13 C12 C11 C10 179.1(11) . . . . ?
C13 C12 C7 C6 6.9(15) . . . . ?
C13 C12 C7 C8 -177.2(10) . . . . ?
C37 C36 C35 C34 12(2) . . . . ?
C18 C17 C16 C15 0.8(15) . . . . ?
C22 C23 C24 C25 2.8(17) . . . . ?
C22 C21 C20 Ir1 -10.6(12) . . . . ?
C22 C21 C20 C33 169.3(8) . . . . ?
C20 C33 C34 N2 -4.7(11) . . . . ?
C20 C33 C34 C35 164.4(10) . . . . ?
C20 C33 C32 C31 159.7(8) . . . . ?
C20 C33 C32 C27 -16.7(11) . . . . ?
C20 C21 C22 C23 -177.2(9) . . . . ?
C24 C25 C26 C27 -177.2(10) . . . . ?
C24 C25 C26 C21 0.1(15) . . . . ?
C24 C23 C22 C21 -0.9(16) . . . . ?
C46 C45 C44 C43 177.9(11) . . . . ?
C32 C31 C30 C29 1.7(15) . . . . ?
C32 C27 C26 C25 -177.2(8) . . . . ?
C32 C27 C26 C21 5.5(12) . . . . ?
C32 C27 C28 C29 -2.1(13) . . . . ?
C32 C33 C34 N2 177.4(8) . . . . ?
C32 C33 C34 C35 -13.5(16) . . . . ?
C32 C33 C20 Ir1 -162.9(6) . . . . ?
C32 C33 C20 C21 17.2(11) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C9 C8 C7 C6 174.1(12) . . . . ?
C9 C8 C7 C12 -1.5(18) . . . . ?
C44 C45 C46 C49 -10.7(16) . . . . ?
C44 C45 C46 C48 -129.0(12) . . . . ?
C44 C45 C46 C47 113.6(12) . . . . ?
C44 C43 C42 C39 -125.7(11) . . . . ?
C44 C43 C42 C40 112.6(12) . . . . ?
C44 C43 C42 C41 -10.0(15) . . . . ?
C11 C10 C9 C8 -1(2) . . . . ?
C11 C12 C13 C14 179.7(10) . . . . ?
C11 C12 C7 C6 -177.8(10) . . . . ?
C11 C12 C7 C8 -1.9(15) . . . . ?
C7 C6 C1 C14 -12.3(13) . . . . ?
C7 C6 C1 C2 168.3(9) . . . . ?
C7 C6 C5 C4 -174.0(10) . . . . ?
C7 C12 C13 C14 -5.1(16) . . . . ?
C7 C12 C11 C10 4.0(17) . . . . ?
C42 C43 C44 C45 -180.0(11) . . . . ?
C16 C15 C14 C13 -17.0(13) . . . . ?
C16 C15 C14 C1 159.0(8) . . . . ?
C16 C15 N1 Ir1 164.0(6) . . . . ?
C16 C15 N1 C19 -4.9(13) . . . . ?
C16 C17 C18 C19 -1.4(15) . . . . ?
C35 C36 C37 C38 -6(2) . . . . ?
C1 C14 C13 C12 -5.4(15) . . . . ?
C1 C6 C7 C12 1.9(15) . . . . ?
C1 C6 C7 C8 -173.6(10) . . . . ?
C1 C6 C5 C4 4.9(16) . . . . ?
C5 C6 C7 C12 -179.3(10) . . . . ?
C5 C6 C7 C8 5.3(17) . . . . ?
C5 C6 C1 C14 168.8(9) . . . . ?
C5 C6 C1 C2 -10.6(14) . . . . ?


_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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2254501'
loop_
_audit_author_name
_audit_author_address
'Liu Sen'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ir(phpyr-CH3)2tmd
_chemical_formula_moiety         'C51 H47 Ir N2 O2, 0.5[CH3OH]'
_chemical_formula_sum            'C51.50 H49 Ir N2 O2.50'
_chemical_formula_weight         928.12
_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'

_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                   13.0713(6)
_cell_length_b                   17.6161(7)
_cell_length_c                   21.1346(9)
_cell_angle_alpha                103.4490(10)
_cell_angle_beta                 106.0490(10)
_cell_angle_gamma                102.6860(10)
_cell_volume                     4333.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7987
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.584
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33515
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.359
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11874
_reflns_number_total             16513
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         16513
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      0.933
_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)+(0.0283P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50A-C48 = C50-C48 = C51A-C48 = C51-C48 = C49A-C48 = C49-C48
 1.53 with sigma of 0.01
 C49-C50
 2.515 with sigma of 0.01
 C50-C51
 2.515 with sigma of 0.01
 C51-C49
 2.515 with sigma of 0.01
 C50A-C49A
 2.515 with sigma of 0.01
 C51A-C50A
 2.515 with sigma of 0.01
 C49A-C51A
 2.515 with sigma of 0.01
3. Rigid bond restraints
 C61, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C48 \\sim C50 \\sim C49 \\sim C51 \\sim C51A \\sim C49A \\sim C50A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C99 \\sim C102 \\sim C100 \\sim C101: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C50A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C44) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C51A, C50A, C49A, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, C51, C49, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(1)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C74(H74), C19(H19), C90(H90), C80(H80), C3(H3), C70(H70), C46(H46),
 C17(H17), C81(H81), C24(H24), C25(H25), C39(H39), C68(H68), C77(H77), C16(H16),
  C97(H97), C54(H54), C87(H87), C32(H32), C75(H75), C36(H36), C12(H12),
 C88(H88), C83(H83), C60(H60), C76(H76), C57(H57), C31(H31), C55(H55), C67(H67),
  C26(H26), C63(H63), C30(H30), C4(H4), C82(H82), C62(H62), C10(H10), C29(H29),
 C11(H11), C61(H61), C5(H5), C37(H37), C9(H9), C56(H56), C6(H6)
7.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C93(H93A,H93B,H93C), C92(H92A,H92B,H92C), C91(H91A,H91B,
 H91C), C41(H41A,H41B,H41C), C100(H10A,H10B,H10C), C94(H94A,H94B,H94C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C71(H71A,H71B,H71C), C40(H40A,H40B,
 H40C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C50(H50A,H50B,H50C),
 C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F), C49A(H49D,H49E,
 H49F), C50A(H50D,H50E,H50F)
;
_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 0.24060(2) 0.06158(2) 0.76583(2) 0.03266(5) Uani 1 1 d . . . . .
Ir2 Ir 0.75572(2) 0.50181(2) 0.71459(2) 0.03629(6) Uani 1 1 d . . . . .
O1 O 0.1738(2) 0.14488(18) 0.72150(14) 0.0440(8) Uani 1 1 d . . . . .
O3 O 0.6433(2) 0.54951(17) 0.65297(14) 0.0402(7) Uani 1 1 d . . . . .
O4 O 0.7047(2) 0.55069(18) 0.79840(15) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.1357(2) 0.06928(18) 0.82630(14) 0.0418(8) Uani 1 1 d . . . . .
N4 N 0.8706(3) 0.6093(2) 0.7324(2) 0.0396(9) Uani 1 1 d . . . . .
N1 N 0.1197(3) -0.0268(2) 0.68415(17) 0.0364(9) Uani 1 1 d . . . . .
N2 N 0.3523(3) 0.1520(2) 0.84960(18) 0.0385(9) Uani 1 1 d . . . . .
C23 C 0.2811(4) -0.1335(3) 0.7346(2) 0.0434(12) Uani 1 1 d . . . . .
H23 H 0.267112 -0.107921 0.700689 0.052 Uiso 1 1 calc R U . . .
N3 N 0.6337(3) 0.3995(2) 0.69846(18) 0.0368(9) Uani 1 1 d . . . . .
C1 C 0.3205(3) 0.0504(2) 0.6976(2) 0.0346(10) Uani 1 1 d . . . . .
C74 C 0.7563(4) 0.3209(3) 0.6032(3) 0.0509(13) Uani 1 1 d . . . . .
H74 H 0.737194 0.324248 0.642806 0.061 Uiso 1 1 calc R U . . .
C52 C 0.8394(4) 0.4515(3) 0.7786(2) 0.0402(11) Uani 1 1 d . . . . .
C73 C 0.7920(3) 0.3928(3) 0.5873(2) 0.0405(11) Uani 1 1 d . . . . .
C72 C 0.8076(3) 0.4730(3) 0.6339(2) 0.0404(11) Uani 1 1 d . . . . .
C15 C 0.1367(4) -0.0366(3) 0.6222(2) 0.0412(11) Uani 1 1 d . . . . .
C86 C 0.9051(3) 0.6173(3) 0.6786(2) 0.0419(12) Uani 1 1 d . . . . .
C14 C 0.2474(4) 0.0130(3) 0.6292(2) 0.0387(11) Uani 1 1 d . . . . .
C85 C 0.8602(3) 0.5414(3) 0.6196(2) 0.0398(11) Uani 1 1 d . . . . .
C2 C 0.4389(4) 0.0767(3) 0.7082(2) 0.0375(11) Uani 1 1 d . . . . .
C18 C -0.0591(4) -0.1296(3) 0.6308(3) 0.0483(12) Uani 1 1 d . . . . .
C47 C 0.0794(4) 0.1199(3) 0.8320(2) 0.0435(12) Uani 1 1 d . . . . .
C35 C 0.3851(4) 0.1284(3) 0.9074(2) 0.0443(12) Uani 1 1 d . . . . .
C21 C 0.3021(3) -0.0040(3) 0.8228(2) 0.0335(10) Uani 1 1 d . . . . .
C19 C 0.0248(4) -0.0717(3) 0.6878(2) 0.0453(12) Uani 1 1 d . . . . .
H19 H 0.015566 -0.063103 0.730667 0.054 Uiso 1 1 calc R U . . .
C78 C 0.8213(3) 0.3871(3) 0.5266(2) 0.0429(12) Uani 1 1 d . . . . .
C90 C 0.9088(4) 0.6714(3) 0.7928(3) 0.0489(12) Uani 1 1 d . . . . .
H90 H 0.882690 0.663694 0.828236 0.059 Uiso 1 1 calc R U . . .
C96 C 0.5803(3) 0.5873(3) 0.6731(2) 0.0423(11) Uani 1 1 d . . . . .
C95 C 0.5042(4) 0.6089(3) 0.6151(2) 0.0459(12) Uani 1 1 d . . . . .
C79 C 0.8523(3) 0.4593(3) 0.5063(2) 0.0454(12) Uani 1 1 d . . . . .
C58 C 1.0040(4) 0.4477(3) 0.8703(2) 0.0467(12) Uani 1 1 d . . . . .
C59 C 0.9287(4) 0.4051(3) 0.8983(2) 0.0493(13) Uani 1 1 d . . . . .
C27 C 0.3160(4) -0.1300(3) 0.8541(3) 0.0476(12) Uani 1 1 d . . . . .
C66 C 0.6530(4) 0.3624(3) 0.7490(2) 0.0431(11) Uani 1 1 d . . . . .
C69 C 0.4486(4) 0.3061(3) 0.6374(3) 0.0492(13) Uani 1 1 d . . . . .
C34 C 0.3480(3) 0.0409(3) 0.8936(2) 0.0395(11) Uani 1 1 d . . . . .
C80 C 0.8594(4) 0.4546(4) 0.4407(3) 0.0563(14) Uani 1 1 d . . . . .
H80 H 0.850859 0.404028 0.410625 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1086(4) 0.1816(3) 0.7409(2) 0.0430(12) Uani 1 1 d . . . . .
C3 C 0.5206(4) 0.1002(3) 0.7747(2) 0.0458(12) Uani 1 1 d . . . . .
H3 H 0.497532 0.100836 0.812618 0.055 Uiso 1 1 calc R U . . .
C53 C 0.9597(4) 0.4720(3) 0.8119(2) 0.0460(12) Uani 1 1 d . . . . .
C84 C 0.8690(3) 0.5372(3) 0.5524(3) 0.0444(12) Uani 1 1 d . . . . .
C70 C 0.5362(3) 0.3716(3) 0.6452(2) 0.0429(11) Uani 1 1 d . . . . .
H70 H 0.527458 0.398093 0.611639 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2983(3) -0.0896(3) 0.8034(2) 0.0377(11) Uani 1 1 d . . . . .
C46 C 0.0665(4) 0.1728(3) 0.7933(2) 0.0537(14) Uani 1 1 d . . . . .
H46 H 0.024160 0.206792 0.803639 0.064 Uiso 1 1 calc R U . . .
C89 C 0.9845(4) 0.7457(3) 0.8042(3) 0.0576(14) Uani 1 1 d . . . . .
C48 C 0.0247(4) 0.1164(3) 0.8873(2) 0.0618(14) Uani 1 1 d D U . . .
C99 C 0.6139(5) 0.6183(4) 0.8646(3) 0.0732(15) Uani 1 1 d . U . . .
C17 C -0.0390(4) -0.1430(3) 0.5693(3) 0.0590(14) Uani 1 1 d . . . . .
H17 H -0.091890 -0.183302 0.529978 0.071 Uiso 1 1 calc R U . . .
C81 C 0.8787(4) 0.5229(4) 0.4197(3) 0.0682(17) Uani 1 1 d . . . . .
H81 H 0.883940 0.518423 0.376053 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2843(4) -0.2124(3) 0.7159(3) 0.0555(14) Uani 1 1 d . . . . .
H24 H 0.274491 -0.239503 0.670231 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3025(5) -0.2516(3) 0.7662(3) 0.0684(16) Uani 1 1 d . . . . .
H25 H 0.303620 -0.305520 0.753976 0.082 Uiso 1 1 calc R U . . .
C39 C 0.3847(4) 0.2310(3) 0.8535(3) 0.0527(13) Uani 1 1 d . . . . .
H39 H 0.358671 0.245170 0.813586 0.063 Uiso 1 1 calc R U . . .
C68 C 0.4667(4) 0.2693(3) 0.6883(3) 0.0554(14) Uani 1 1 d . . . . .
H68 H 0.409897 0.225403 0.686163 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2810(4) 0.0233(3) 0.5709(2) 0.0441(12) Uani 1 1 d . . . . .
C77 C 0.8163(4) 0.3097(3) 0.4871(3) 0.0557(14) Uani 1 1 d . . . . .
H77 H 0.838791 0.305150 0.448673 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0569(4) -0.0984(3) 0.5647(2) 0.0524(13) Uani 1 1 d . . . . .
H16 H 0.068939 -0.109575 0.522544 0.063 Uiso 1 1 calc R U . . .
C97 C 0.5749(4) 0.6065(3) 0.7391(3) 0.0596(15) Uani 1 1 d . . . . .
H97 H 0.524976 0.635120 0.745907 0.072 Uiso 1 1 calc R U . . .
C33 C 0.3498(4) -0.0016(4) 0.9448(2) 0.0512(13) Uani 1 1 d . . . . .
C54 C 1.0349(4) 0.5128(3) 0.7856(3) 0.0579(14) Uani 1 1 d . . . . .
H54 H 1.006897 0.528533 0.746893 0.070 Uiso 1 1 calc R U . . .
C87 C 0.9862(4) 0.6899(3) 0.6896(3) 0.0560(14) Uani 1 1 d . . . . .
H87 H 1.015203 0.696344 0.654928 0.067 Uiso 1 1 calc R U . . .
C32 C 0.3596(4) 0.0378(4) 1.0135(3) 0.0700(16) Uani 1 1 d . U . . .
H32 H 0.372968 0.094245 1.028600 0.084 Uiso 1 1 calc R U . . .
C98 C 0.6341(4) 0.5888(3) 0.7967(3) 0.0471(12) Uani 1 1 d . . . . .
C75 C 0.7488(4) 0.2455(3) 0.5619(3) 0.0594(14) Uani 1 1 d . . . . .
H75 H 0.723494 0.198418 0.572998 0.071 Uiso 1 1 calc R U . . .
C64 C 0.8117(4) 0.3780(3) 0.8619(2) 0.0470(12) Uani 1 1 d . . . . .
C20 C -0.1654(4) -0.1750(3) 0.6374(3) 0.0692(16) Uani 1 1 d . . . . .
H20A H -0.151447 -0.175821 0.684258 0.104 Uiso 1 1 calc R U . . .
H20B H -0.191853 -0.230155 0.606585 0.104 Uiso 1 1 calc R U . . .
H20C H -0.220928 -0.147971 0.625619 0.104 Uiso 1 1 calc R U . . .
C93 C 0.5753(4) 0.6557(3) 0.5827(3) 0.0704(16) Uani 1 1 d . . . . .
H93A H 0.622238 0.707448 0.616173 0.106 Uiso 1 1 calc R U . . .
H93B H 0.527766 0.664886 0.543441 0.106 Uiso 1 1 calc R U . . .
H93C H 0.620914 0.624566 0.567955 0.106 Uiso 1 1 calc R U . . .
C36 C 0.4591(4) 0.1892(3) 0.9689(2) 0.0563(14) Uani 1 1 d . . . . .
H36 H 0.486279 0.174584 1.008400 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2036(5) 0.0097(3) 0.5052(2) 0.0592(14) Uani 1 1 d . . . . .
H12 H 0.127521 -0.007942 0.497715 0.071 Uiso 1 1 calc R U . . .
C88 C 1.0236(4) 0.7520(3) 0.7515(3) 0.0617(15) Uani 1 1 d . . . . .
H88 H 1.077497 0.799989 0.757695 0.074 Uiso 1 1 calc R U . . .
C83 C 0.8852(4) 0.6050(3) 0.5283(3) 0.0561(14) Uani 1 1 d . . . . .
H83 H 0.892729 0.656105 0.557176 0.067 Uiso 1 1 calc R U . . .
C60 C 0.9675(5) 0.3917(3) 0.9629(3) 0.0660(16) Uani 1 1 d . . . . .
H60 H 1.044018 0.409236 0.987019 0.079 Uiso 1 1 calc R U . . .
C76 C 0.7791(4) 0.2405(3) 0.5038(3) 0.0628(15) Uani 1 1 d . . . . .
H76 H 0.774308 0.189721 0.475694 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4762(4) 0.0769(3) 0.6514(2) 0.0469(12) Uani 1 1 d . . . . .
C57 C 1.1205(4) 0.4647(4) 0.8993(3) 0.0679(16) Uani 1 1 d . . . . .
H57 H 1.150287 0.448231 0.937234 0.081 Uiso 1 1 calc R U . . .
C92 C 0.4240(4) 0.5276(3) 0.5606(3) 0.0647(15) Uani 1 1 d . . . . .
H92A H 0.466608 0.493631 0.545750 0.097 Uiso 1 1 calc R U . . .
H92B H 0.379417 0.538758 0.521528 0.097 Uiso 1 1 calc R U . . .
H92C H 0.376169 0.499708 0.580732 0.097 Uiso 1 1 calc R U . . .
C44 C 0.0820(4) 0.2417(3) 0.7014(3) 0.0555(14) Uani 1 1 d . U . . .
C28 C 0.3305(4) -0.0877(3) 0.9247(3) 0.0502(13) Uani 1 1 d . . . . .
C31 C 0.3494(5) -0.0071(5) 1.0589(3) 0.088(2) Uani 1 1 d . U . . .
H31 H 0.354700 0.019150 1.103771 0.106 Uiso 1 1 calc R U . . .
C8 C 0.3964(4) 0.0560(3) 0.5826(2) 0.0480(12) Uani 1 1 d . . . . .
C55 C 1.1476(4) 0.5300(3) 0.8148(3) 0.0698(16) Uani 1 1 d . . . . .
H55 H 1.195628 0.557855 0.796769 0.084 Uiso 1 1 calc R U . . .
C67 C 0.5671(4) 0.2958(3) 0.7426(3) 0.0522(13) Uani 1 1 d . . . . .
H67 H 0.577245 0.268488 0.775443 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3186(4) -0.2113(3) 0.8332(3) 0.0637(15) Uani 1 1 d . . . . .
H26 H 0.331754 -0.238323 0.866114 0.076 Uiso 1 1 calc R U . . .
C63 C 0.7420(5) 0.3403(3) 0.8939(3) 0.0626(15) Uani 1 1 d . . . . .
H63 H 0.664976 0.322925 0.871367 0.075 Uiso 1 1 calc R U . . .
C38 C 0.4545(5) 0.2925(3) 0.9134(3) 0.0627(15) Uani 1 1 d . . . . .
C65 C 0.7700(4) 0.3966(3) 0.7987(2) 0.0423(11) Uani 1 1 d . . . . .
C30 C 0.3316(5) -0.0894(5) 1.0374(3) 0.090(2) Uani 1 1 d . U . . .
H30 H 0.327820 -0.118249 1.068821 0.108 Uiso 1 1 calc R U . . .
C4 C 0.6314(4) 0.1219(3) 0.7851(3) 0.0592(14) Uani 1 1 d . . . . .
H4 H 0.682940 0.136036 0.829552 0.071 Uiso 1 1 calc R U . . .
C91 C 1.0204(5) 0.8140(3) 0.8715(3) 0.093(2) Uani 1 1 d . . . . .
H91A H 1.065384 0.799573 0.908360 0.139 Uiso 1 1 calc R U . . .
H91B H 0.955554 0.822431 0.881268 0.139 Uiso 1 1 calc R U . . .
H91C H 1.063180 0.863460 0.867672 0.139 Uiso 1 1 calc R U . . .
C82 C 0.8902(4) 0.5982(4) 0.4634(3) 0.0651(16) Uani 1 1 d . . . . .
H82 H 0.901347 0.644296 0.448813 0.078 Uiso 1 1 calc R U . . .
C62 C 0.7836(5) 0.3285(4) 0.9566(3) 0.0766(17) Uani 1 1 d . U . . .
H62 H 0.735276 0.303223 0.975793 0.092 Uiso 1 1 calc R U . . .
C41 C 0.1892(5) 0.3114(3) 0.7209(3) 0.093(2) Uani 1 1 d . U . . .
H41A H 0.213781 0.340983 0.769463 0.139 Uiso 1 1 calc R U . . .
H41B H 0.175243 0.347887 0.694440 0.139 Uiso 1 1 calc R U . . .
H41C H 0.246128 0.289313 0.711231 0.139 Uiso 1 1 calc R U . . .
C100 C 0.6359(6) 0.7106(4) 0.8854(3) 0.103(2) Uani 1 1 d . U . . .
H10A H 0.708134 0.736590 0.884805 0.154 Uiso 1 1 calc R U . . .
H10B H 0.633697 0.729963 0.931292 0.154 Uiso 1 1 calc R U . . .
H10C H 0.579663 0.723650 0.853418 0.154 Uiso 1 1 calc R U . . .
C10 C 0.3508(6) 0.0509(4) 0.4625(3) 0.083(2) Uani 1 1 d . . . . .
H10 H 0.374205 0.057842 0.425896 0.099 Uiso 1 1 calc R U . . .
C29 C 0.3193(5) -0.1311(4) 0.9715(3) 0.0722(17) Uani 1 1 d . U . . .
H29 H 0.303595 -0.187739 0.957646 0.087 Uiso 1 1 calc R U . . .
C94 C 0.4311(4) 0.6590(3) 0.6396(3) 0.0741(17) Uani 1 1 d . . . . .
H94A H 0.379348 0.626245 0.654535 0.111 Uiso 1 1 calc R U . . .
H94B H 0.390621 0.674747 0.602059 0.111 Uiso 1 1 calc R U . . .
H94C H 0.478028 0.707220 0.677529 0.111 Uiso 1 1 calc R U . . .
C11 C 0.2388(6) 0.0222(4) 0.4516(3) 0.0753(18) Uani 1 1 d . . . . .
H11 H 0.186491 0.011091 0.407995 0.090 Uiso 1 1 calc R U . . .
C42 C 0.0421(5) 0.1970(4) 0.6240(3) 0.0812(19) Uani 1 1 d . U . . .
H42A H 0.097093 0.173055 0.613525 0.122 Uiso 1 1 calc R U . . .
H42B H 0.031060 0.235017 0.598726 0.122 Uiso 1 1 calc R U . . .
H42C H -0.027174 0.154599 0.610926 0.122 Uiso 1 1 calc R U . . .
C43 C -0.0060(5) 0.2795(4) 0.7180(3) 0.095(2) Uani 1 1 d . U . . .
H43A H -0.076573 0.237565 0.701520 0.142 Uiso 1 1 calc R U . . .
H43B H -0.012929 0.320617 0.695558 0.142 Uiso 1 1 calc R U . . .
H43C H 0.016273 0.304008 0.767171 0.142 Uiso 1 1 calc R U . . .
C71 C 0.3419(4) 0.2770(3) 0.5764(3) 0.0742(17) Uani 1 1 d . . . . .
H71A H 0.324656 0.323220 0.564539 0.111 Uiso 1 1 calc R U . . .
H71B H 0.282243 0.247710 0.588002 0.111 Uiso 1 1 calc R U . . .
H71C H 0.350451 0.241320 0.537565 0.111 Uiso 1 1 calc R U . . .
C61 C 0.8978(6) 0.3543(4) 0.9914(3) 0.0781(18) Uani 1 1 d . U . . .
H61 H 0.926649 0.346114 1.033814 0.094 Uiso 1 1 calc R U . . .
C5 C 0.6681(4) 0.1232(4) 0.7299(3) 0.0703(17) Uani 1 1 d . . . . .
H5 H 0.744234 0.139514 0.737226 0.084 Uiso 1 1 calc R U . . .
C40 C 0.4845(5) 0.3814(3) 0.9153(3) 0.104(2) Uani 1 1 d . . . . .
H40A H 0.438765 0.407957 0.935187 0.156 Uiso 1 1 calc R U . . .
H40B H 0.471849 0.384042 0.869067 0.156 Uiso 1 1 calc R U . . .
H40C H 0.561731 0.408424 0.943003 0.156 Uiso 1 1 calc R U . . .
C37 C 0.4915(4) 0.2686(4) 0.9716(3) 0.0696(17) Uani 1 1 d . . . . .
H37 H 0.539406 0.307904 1.013194 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4277(5) 0.0692(4) 0.5267(3) 0.0715(17) Uani 1 1 d . . . . .
H9 H 0.502951 0.091100 0.533728 0.086 Uiso 1 1 calc R U . . .
C56 C 1.1898(4) 0.5053(4) 0.8720(3) 0.0757(18) Uani 1 1 d . . . . .
H56 H 1.266627 0.516726 0.892042 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5931(4) 0.1006(3) 0.6653(3) 0.0629(15) Uani 1 1 d . . . . .
H6 H 0.619013 0.100483 0.628457 0.075 Uiso 1 1 calc R U . . .
C101 C 0.4925(5) 0.5764(4) 0.8553(3) 0.108(2) Uani 1 1 d . U . . .
H10D H 0.444005 0.600086 0.828584 0.161 Uiso 1 1 calc R U . . .
H10E H 0.484368 0.584033 0.899957 0.161 Uiso 1 1 calc R U . . .
H10F H 0.472939 0.518937 0.831634 0.161 Uiso 1 1 calc R U . . .
C102 C 0.6893(6) 0.5976(4) 0.9220(3) 0.107(2) Uani 1 1 d . U . . .
H10G H 0.681248 0.540078 0.907435 0.160 Uiso 1 1 calc R U . . .
H10H H 0.669074 0.610990 0.962603 0.160 Uiso 1 1 calc R U . . .
H10I H 0.765503 0.628427 0.932377 0.160 Uiso 1 1 calc R U . . .
C50 C -0.0830(8) 0.0392(6) 0.8496(5) 0.111(5) Uani 0.595(9) 1 d D U P A 1
H50A H -0.128832 0.046076 0.808533 0.166 Uiso 0.595(9) 1 calc R U P A 1
H50B H -0.124558 0.033761 0.880228 0.166 Uiso 0.595(9) 1 calc R U P A 1
H50C H -0.061095 -0.009201 0.837274 0.166 Uiso 0.595(9) 1 calc R U P A 1
C49 C 0.0963(9) 0.0990(8) 0.9487(4) 0.097(5) Uani 0.595(9) 1 d D U P A 1
H49A H 0.121310 0.053284 0.932442 0.145 Uiso 0.595(9) 1 calc R U P A 1
H49B H 0.053271 0.086333 0.977120 0.145 Uiso 0.595(9) 1 calc R U P A 1
H49C H 0.159863 0.146330 0.975440 0.145 Uiso 0.595(9) 1 calc R U P A 1
C51 C -0.0147(11) 0.1899(6) 0.9096(6) 0.104(5) Uani 0.595(9) 1 d D U P A 1
H51A H 0.048381 0.238539 0.930756 0.156 Uiso 0.595(9) 1 calc R U P A 1
H51B H -0.051292 0.182336 0.942267 0.156 Uiso 0.595(9) 1 calc R U P A 1
H51C H -0.066091 0.195308 0.869740 0.156 Uiso 0.595(9) 1 calc R U P A 1
C51A C -0.0841(9) 0.1365(10) 0.8731(7) 0.073(5) Uani 0.405(9) 1 d D U P A 2
H51D H -0.071026 0.192385 0.873499 0.109 Uiso 0.405(9) 1 calc R U P A 2
H51E H -0.115072 0.128862 0.908278 0.109 Uiso 0.405(9) 1 calc R U P A 2
H51F H -0.135612 0.100928 0.828583 0.109 Uiso 0.405(9) 1 calc R U P A 2
C49A C 0.1150(10) 0.1874(9) 0.9518(6) 0.108(6) Uani 0.405(9) 1 d D U P A 2
H49D H 0.187505 0.180801 0.956975 0.162 Uiso 0.405(9) 1 calc R U P A 2
H49E H 0.097867 0.185441 0.992823 0.162 Uiso 0.405(9) 1 calc R U P A 2
H49F H 0.114510 0.239285 0.944778 0.162 Uiso 0.405(9) 1 calc R U P A 2
C50A C 0.0157(14) 0.0372(7) 0.9065(9) 0.096(5) Uani 0.405(9) 1 d D U P A 2
H50D H -0.029080 -0.008778 0.866085 0.144 Uiso 0.405(9) 1 calc R U P A 2
H50E H -0.018571 0.038665 0.941342 0.144 Uiso 0.405(9) 1 calc R U P A 2
H50F H 0.088961 0.032044 0.924097 0.144 Uiso 0.405(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.132(3) . ?
Ir1 O2 2.121(3) . ?
Ir1 N1 2.016(3) . ?
Ir1 N2 2.011(4) . ?
Ir1 C1 1.999(4) . ?
Ir1 C21 1.987(4) . ?
Ir2 O3 2.134(3) . ?
Ir2 O4 2.126(3) . ?
Ir2 N4 2.021(3) . ?
Ir2 N3 2.015(3) . ?
Ir2 C52 1.995(4) . ?
Ir2 C72 2.003(4) . ?
O1 C45 1.274(5) . ?
O3 C96 1.267(5) . ?
O4 C98 1.253(5) . ?
O2 C47 1.280(5) . ?
N4 C86 1.359(5) . ?
N4 C90 1.354(5) . ?
N1 C15 1.366(5) . ?
N1 C19 1.348(5) . ?
N2 C35 1.369(5) . ?
N2 C39 1.338(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.409(6) . ?
C23 C24 1.367(6) . ?
N3 C66 1.370(5) . ?
N3 C70 1.344(5) . ?
C1 C14 1.398(5) . ?
C1 C2 1.452(6) . ?
C74 H74 0.9300 . ?
C74 C73 1.400(6) . ?
C74 C75 1.375(6) . ?
C52 C53 1.456(6) . ?
C52 C65 1.398(6) . ?
C73 C72 1.457(6) . ?
C73 C78 1.425(6) . ?
C72 C85 1.392(6) . ?
C15 C14 1.465(6) . ?
C15 C16 1.392(6) . ?
C86 C85 1.471(6) . ?
C86 C87 1.394(6) . ?
C14 C13 1.453(6) . ?
C85 C84 1.444(6) . ?
C2 C3 1.411(6) . ?
C2 C7 1.415(5) . ?
C18 C19 1.379(6) . ?
C18 C17 1.373(6) . ?
C18 C20 1.504(6) . ?
C47 C46 1.384(6) . ?
C47 C48 1.536(6) . ?
C35 C34 1.442(6) . ?
C35 C36 1.405(6) . ?
C21 C34 1.404(5) . ?
C21 C22 1.454(6) . ?
C19 H19 0.9300 . ?
C78 C79 1.445(6) . ?
C78 C77 1.400(6) . ?
C90 H90 0.9300 . ?
C90 C89 1.379(6) . ?
C96 C95 1.532(6) . ?
C96 C97 1.381(6) . ?
C95 C93 1.513(6) . ?
C95 C92 1.544(6) . ?
C95 C94 1.547(6) . ?
C79 C80 1.400(6) . ?
C79 C84 1.417(6) . ?
C58 C59 1.444(6) . ?
C58 C53 1.413(6) . ?
C58 C57 1.408(6) . ?
C59 C64 1.421(6) . ?
C59 C60 1.413(6) . ?
C27 C22 1.412(6) . ?
C27 C28 1.443(6) . ?
C27 C26 1.409(7) . ?
C66 C67 1.385(6) . ?
C66 C65 1.490(6) . ?
C69 C70 1.378(6) . ?
C69 C68 1.372(6) . ?
C69 C71 1.502(6) . ?
C34 C33 1.450(6) . ?
C80 H80 0.9300 . ?
C80 C81 1.374(7) . ?
C45 C46 1.390(6) . ?
C45 C44 1.534(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(6) . ?
C53 C54 1.404(6) . ?
C84 C83 1.400(6) . ?
C70 H70 0.9300 . ?
C46 H46 0.9300 . ?
C89 C88 1.363(7) . ?
C89 C91 1.510(7) . ?
C48 C50 1.582(7) . ?
C48 C49 1.514(7) . ?
C48 C51 1.519(7) . ?
C48 C51A 1.508(7) . ?
C48 C49A 1.576(8) . ?
C48 C50A 1.529(8) . ?
C99 C98 1.523(6) . ?
C99 C100 1.521(8) . ?
C99 C101 1.533(8) . ?
C99 C102 1.510(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.368(6) . ?
C81 H81 0.9300 . ?
C81 C82 1.378(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.378(7) . ?
C68 H68 0.9300 . ?
C68 C67 1.380(6) . ?
C13 C12 1.404(6) . ?
C13 C8 1.419(6) . ?
C77 H77 0.9300 . ?
C77 C76 1.372(7) . ?
C16 H16 0.9300 . ?
C97 H97 0.9300 . ?
C97 C98 1.393(6) . ?
C33 C32 1.414(6) . ?
C33 C28 1.420(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.362(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.377(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.393(7) . ?
C75 H75 0.9300 . ?
C75 C76 1.382(7) . ?
C64 C63 1.418(6) . ?
C64 C65 1.439(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.353(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(7) . ?
C88 H88 0.9300 . ?
C83 H83 0.9300 . ?
C83 C82 1.370(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.360(7) . ?
C76 H76 0.9300 . ?
C7 C8 1.443(6) . ?
C7 C6 1.418(6) . ?
C57 H57 0.9300 . ?
C57 C56 1.364(7) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C44 C41 1.527(7) . ?
C44 C42 1.522(6) . ?
C44 C43 1.529(7) . ?
C28 C29 1.403(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.361(8) . ?
C8 C9 1.404(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.392(7) . ?
C67 H67 0.9300 . ?
C26 H26 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.370(7) . ?
C38 C40 1.517(7) . ?
C38 C37 1.387(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.361(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(6) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C82 H82 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.383(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.374(8) . ?
C10 C9 1.363(7) . ?
C29 H29 0.9300 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C11 H11 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C61 H61 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.349(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C37 H37 0.9300 . ?
C9 H9 0.9300 . ?
C56 H56 0.9300 . ?
C6 H6 0.9300 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ir1 O1 87.29(11) . . ?
N1 Ir1 O1 85.38(12) . . ?
N1 Ir1 O2 93.37(12) . . ?
N2 Ir1 O1 92.84(13) . . ?
N2 Ir1 O2 82.74(12) . . ?
N2 Ir1 N1 175.80(13) . . ?
C1 Ir1 O1 88.06(14) . . ?
C1 Ir1 O2 172.17(14) . . ?
C1 Ir1 N1 79.98(15) . . ?
C1 Ir1 N2 103.79(15) . . ?
C21 Ir1 O1 169.81(14) . . ?
C21 Ir1 O2 84.75(13) . . ?
C21 Ir1 N1 101.42(16) . . ?
C21 Ir1 N2 79.87(16) . . ?
C21 Ir1 C1 100.53(16) . . ?
O4 Ir2 O3 87.57(11) . . ?
N4 Ir2 O3 84.39(12) . . ?
N4 Ir2 O4 93.09(13) . . ?
N3 Ir2 O3 92.74(13) . . ?
N3 Ir2 O4 83.63(12) . . ?
N3 Ir2 N4 175.74(13) . . ?
C52 Ir2 O3 169.95(15) . . ?
C52 Ir2 O4 84.93(15) . . ?
C52 Ir2 N4 102.66(16) . . ?
C52 Ir2 N3 79.80(16) . . ?
C52 Ir2 C72 101.39(17) . . ?
C72 Ir2 O3 86.81(14) . . ?
C72 Ir2 O4 171.17(15) . . ?
C72 Ir2 N4 79.59(17) . . ?
C72 Ir2 N3 103.44(16) . . ?
C45 O1 Ir1 125.7(3) . . ?
C96 O3 Ir2 125.7(3) . . ?
C98 O4 Ir2 126.4(3) . . ?
C47 O2 Ir1 126.4(3) . . ?
C86 N4 Ir2 115.8(3) . . ?
C90 N4 Ir2 123.1(3) . . ?
C90 N4 C86 121.0(4) . . ?
C15 N1 Ir1 115.4(3) . . ?
C19 N1 Ir1 123.8(3) . . ?
C19 N1 C15 120.7(4) . . ?
C35 N2 Ir1 114.1(3) . . ?
C39 N2 Ir1 125.0(3) . . ?
C39 N2 C35 120.5(4) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C24 C23 C22 122.4(4) . . ?
C66 N3 Ir2 115.1(3) . . ?
C70 N3 Ir2 123.5(3) . . ?
C70 N3 C66 121.2(4) . . ?
C14 C1 Ir1 112.7(3) . . ?
C14 C1 C2 116.9(4) . . ?
C2 C1 Ir1 130.4(3) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
C75 C74 C73 121.8(5) . . ?
C53 C52 Ir2 128.4(3) . . ?
C65 C52 Ir2 113.2(3) . . ?
C65 C52 C53 118.0(4) . . ?
C74 C73 C72 121.4(4) . . ?
C74 C73 C78 118.7(4) . . ?
C78 C73 C72 119.7(4) . . ?
C73 C72 Ir2 129.6(3) . . ?
C85 C72 Ir2 113.0(3) . . ?
C85 C72 C73 117.3(4) . . ?
N1 C15 C14 112.8(4) . . ?
N1 C15 C16 117.5(4) . . ?
C16 C15 C14 128.9(4) . . ?
N4 C86 C85 112.7(4) . . ?
N4 C86 C87 117.4(5) . . ?
C87 C86 C85 129.3(5) . . ?
C1 C14 C15 114.3(4) . . ?
C1 C14 C13 121.7(4) . . ?
C13 C14 C15 124.0(4) . . ?
C72 C85 C86 114.2(4) . . ?
C72 C85 C84 122.3(4) . . ?
C84 C85 C86 123.5(4) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 C7 117.7(4) . . ?
C7 C2 C1 120.8(4) . . ?
C19 C18 C20 120.7(5) . . ?
C17 C18 C19 116.3(5) . . ?
C17 C18 C20 123.1(5) . . ?
O2 C47 C46 125.3(4) . . ?
O2 C47 C48 112.9(4) . . ?
C46 C47 C48 121.9(4) . . ?
N2 C35 C34 113.5(4) . . ?
N2 C35 C36 117.4(5) . . ?
C36 C35 C34 128.7(5) . . ?
C34 C21 Ir1 111.7(3) . . ?
C34 C21 C22 117.4(4) . . ?
C22 C21 Ir1 130.7(3) . . ?
N1 C19 C18 123.1(4) . . ?
N1 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C73 C78 C79 120.2(4) . . ?
C77 C78 C73 117.9(4) . . ?
C77 C78 C79 121.8(5) . . ?
N4 C90 H90 118.4 . . ?
N4 C90 C89 123.1(5) . . ?
C89 C90 H90 118.4 . . ?
O3 C96 C95 112.9(4) . . ?
O3 C96 C97 125.8(4) . . ?
C97 C96 C95 121.2(4) . . ?
C96 C95 C92 107.3(4) . . ?
C96 C95 C94 113.6(4) . . ?
C93 C95 C96 109.0(4) . . ?
C93 C95 C92 109.9(4) . . ?
C93 C95 C94 109.8(4) . . ?
C92 C95 C94 107.1(4) . . ?
C80 C79 C78 122.1(5) . . ?
C80 C79 C84 118.5(5) . . ?
C84 C79 C78 119.3(4) . . ?
C53 C58 C59 119.3(4) . . ?
C57 C58 C59 121.4(5) . . ?
C57 C58 C53 119.2(5) . . ?
C64 C59 C58 120.0(4) . . ?
C60 C59 C58 121.9(5) . . ?
C60 C59 C64 118.0(5) . . ?
C22 C27 C28 119.8(5) . . ?
C26 C27 C22 118.0(5) . . ?
C26 C27 C28 122.2(5) . . ?
N3 C66 C67 116.7(4) . . ?
N3 C66 C65 112.6(4) . . ?
C67 C66 C65 130.3(4) . . ?
C70 C69 C71 121.5(5) . . ?
C68 C69 C70 115.4(4) . . ?
C68 C69 C71 123.0(4) . . ?
C35 C34 C33 126.4(4) . . ?
C21 C34 C35 113.9(4) . . ?
C21 C34 C33 119.6(4) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 C79 121.6(5) . . ?
C81 C80 H80 119.2 . . ?
O1 C45 C46 126.1(4) . . ?
O1 C45 C44 112.7(4) . . ?
C46 C45 C44 121.2(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.9 . . ?
C58 C53 C52 120.5(4) . . ?
C54 C53 C52 121.5(4) . . ?
C54 C53 C58 118.0(4) . . ?
C79 C84 C85 118.1(4) . . ?
C83 C84 C85 123.6(5) . . ?
C83 C84 C79 118.1(5) . . ?
N3 C70 C69 123.7(4) . . ?
N3 C70 H70 118.1 . . ?
C69 C70 H70 118.1 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 C27 118.3(4) . . ?
C27 C22 C21 120.5(4) . . ?
C47 C46 C45 128.3(4) . . ?
C47 C46 H46 115.8 . . ?
C45 C46 H46 115.8 . . ?
C90 C89 C91 120.7(5) . . ?
C88 C89 C90 115.7(5) . . ?
C88 C89 C91 123.6(5) . . ?
C47 C48 C50 103.9(5) . . ?
C47 C48 C49A 100.7(6) . . ?
C49 C48 C47 112.4(5) . . ?
C49 C48 C50 106.7(6) . . ?
C49 C48 C51 112.1(6) . . ?
C51 C48 C47 114.0(6) . . ?
C51 C48 C50 107.1(5) . . ?
C51A C48 C47 115.1(6) . . ?
C51A C48 C49A 108.0(6) . . ?
C51A C48 C50A 111.8(6) . . ?
C50A C48 C47 113.2(7) . . ?
C50A C48 C49A 107.0(6) . . ?
C98 C99 C101 109.5(5) . . ?
C100 C99 C98 109.8(5) . . ?
C100 C99 C101 109.3(5) . . ?
C102 C99 C98 111.1(5) . . ?
C102 C99 C100 108.9(6) . . ?
C102 C99 C101 108.2(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.5(5) . . ?
C16 C17 H17 119.2 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.9(5) . . ?
C82 C81 H81 120.1 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 118.9(5) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
N2 C39 H39 118.3 . . ?
N2 C39 C38 123.5(5) . . ?
C38 C39 H39 118.3 . . ?
C69 C68 H68 119.1 . . ?
C69 C68 C67 121.7(5) . . ?
C67 C68 H68 119.1 . . ?
C12 C13 C14 122.6(4) . . ?
C12 C13 C8 118.6(4) . . ?
C8 C13 C14 118.5(4) . . ?
C78 C77 H77 119.2 . . ?
C76 C77 C78 121.6(5) . . ?
C76 C77 H77 119.2 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.6 . . ?
C96 C97 H97 115.6 . . ?
C96 C97 C98 128.9(4) . . ?
C98 C97 H97 115.6 . . ?
C32 C33 C34 122.5(5) . . ?
C32 C33 C28 117.4(5) . . ?
C28 C33 C34 119.8(4) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.2(5) . . ?
C55 C54 H54 118.9 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.1(5) . . ?
C88 C87 H87 119.9 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.5(6) . . ?
C31 C32 H32 119.8 . . ?
O4 C98 C99 115.8(5) . . ?
O4 C98 C97 125.7(4) . . ?
C97 C98 C99 118.6(5) . . ?
C74 C75 H75 120.4 . . ?
C74 C75 C76 119.3(5) . . ?
C76 C75 H75 120.4 . . ?
C59 C64 C65 118.9(4) . . ?
C63 C64 C59 117.3(5) . . ?
C63 C64 C65 123.6(5) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C95 C93 H93A 109.5 . . ?
C95 C93 H93B 109.5 . . ?
C95 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(5) . . ?
C37 C36 H36 119.5 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C89 C88 C87 122.4(5) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
C84 C83 H83 119.1 . . ?
C82 C83 C84 121.9(5) . . ?
C82 C83 H83 119.1 . . ?
C59 C60 H60 118.6 . . ?
C61 C60 C59 122.9(6) . . ?
C61 C60 H60 118.6 . . ?
C77 C76 C75 120.7(5) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C2 C7 C8 120.0(4) . . ?
C2 C7 C6 117.7(4) . . ?
C6 C7 C8 122.2(4) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 C58 120.3(5) . . ?
C56 C57 H57 119.8 . . ?
C95 C92 H92A 109.5 . . ?
C95 C92 H92B 109.5 . . ?
C95 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C41 C44 C45 108.3(4) . . ?
C41 C44 C43 107.8(5) . . ?
C42 C44 C45 108.6(4) . . ?
C42 C44 C41 109.0(5) . . ?
C42 C44 C43 109.3(4) . . ?
C43 C44 C45 113.7(4) . . ?
C33 C28 C27 118.6(4) . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 C33 120.5(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(6) . . ?
C30 C31 H31 120.0 . . ?
C13 C8 C7 119.2(4) . . ?
C9 C8 C13 118.1(5) . . ?
C9 C8 C7 122.6(5) . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119.1(5) . . ?
C56 C55 H55 120.5 . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.2(5) . . ?
C68 C67 H67 119.4 . . ?
C27 C26 H26 119.0 . . ?
C25 C26 C27 122.0(5) . . ?
C25 C26 H26 119.0 . . ?
C64 C63 H63 118.7 . . ?
C62 C63 C64 122.5(5) . . ?
C62 C63 H63 118.7 . . ?
C39 C38 C40 121.1(6) . . ?
C39 C38 C37 116.4(5) . . ?
C37 C38 C40 122.5(6) . . ?
C52 C65 C66 113.2(4) . . ?
C52 C65 C64 121.2(4) . . ?
C64 C65 C66 125.6(4) . . ?
C31 C30 H30 118.9 . . ?
C31 C30 C29 122.2(6) . . ?
C29 C30 H30 118.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 119.9(5) . . ?
C83 C82 H82 120.0 . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.9(6) . . ?
C61 C62 H62 120.1 . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C60 C61 C62 119.4(6) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C37 C38 121.0(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C57 C56 C55 121.2(5) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C7 C6 H6 118.8 . . ?
C5 C6 C7 122.4(5) . . ?
C5 C6 H6 118.8 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C51A H51D 109.5 . . ?
C48 C51A H51E 109.5 . . ?
C48 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C48 C49A H49D 109.5 . . ?
C48 C49A H49E 109.5 . . ?
C48 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48 C50A H50D 109.5 . . ?
C48 C50A H50E 109.5 . . ?
C48 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C45 C46 -1.8(7) . . . . ?
Ir1 O1 C45 C44 176.2(3) . . . . ?
Ir1 O2 C47 C46 8.0(6) . . . . ?
Ir1 O2 C47 C48 -172.4(3) . . . . ?
Ir1 N1 C15 C14 7.1(5) . . . . ?
Ir1 N1 C15 C16 178.3(3) . . . . ?
Ir1 N1 C19 C18 177.3(3) . . . . ?
Ir1 N2 C35 C34 10.1(5) . . . . ?
Ir1 N2 C35 C36 -177.1(3) . . . . ?
Ir1 N2 C39 C38 174.5(4) . . . . ?
Ir1 C1 C14 C15 -21.9(5) . . . . ?
Ir1 C1 C14 C13 158.5(3) . . . . ?
Ir1 C1 C2 C3 14.7(6) . . . . ?
Ir1 C1 C2 C7 -167.5(3) . . . . ?
Ir1 C21 C34 C35 -25.5(4) . . . . ?
Ir1 C21 C34 C33 151.8(3) . . . . ?
Ir1 C21 C22 C23 22.3(6) . . . . ?
Ir1 C21 C22 C27 -160.1(3) . . . . ?
Ir2 O3 C96 C95 -176.4(3) . . . . ?
Ir2 O3 C96 C97 1.9(7) . . . . ?
Ir2 O4 C98 C99 -179.3(3) . . . . ?
Ir2 O4 C98 C97 0.2(7) . . . . ?
Ir2 N4 C86 C85 -6.3(4) . . . . ?
Ir2 N4 C86 C87 -178.5(3) . . . . ?
Ir2 N4 C90 C89 -177.9(3) . . . . ?
Ir2 N3 C66 C67 174.9(3) . . . . ?
Ir2 N3 C66 C65 -11.0(5) . . . . ?
Ir2 N3 C70 C69 -173.9(4) . . . . ?
Ir2 C52 C53 C58 161.6(3) . . . . ?
Ir2 C52 C53 C54 -21.4(7) . . . . ?
Ir2 C52 C65 C66 23.2(5) . . . . ?
Ir2 C52 C65 C64 -156.3(3) . . . . ?
Ir2 C72 C85 C86 22.2(4) . . . . ?
Ir2 C72 C85 C84 -157.7(3) . . . . ?
O1 C45 C46 C47 -4.4(8) . . . . ?
O1 C45 C44 C41 -66.6(5) . . . . ?
O1 C45 C44 C42 51.6(6) . . . . ?
O1 C45 C44 C43 173.6(4) . . . . ?
O3 C96 C95 C93 -54.1(5) . . . . ?
O3 C96 C95 C92 64.8(5) . . . . ?
O3 C96 C95 C94 -177.0(4) . . . . ?
O3 C96 C97 C98 -0.8(9) . . . . ?
O2 C47 C46 C45 1.0(8) . . . . ?
O2 C47 C48 C50 -79.9(6) . . . . ?
O2 C47 C48 C49 35.0(7) . . . . ?
O2 C47 C48 C51 163.9(6) . . . . ?
O2 C47 C48 C51A -149.2(8) . . . . ?
O2 C47 C48 C49A 94.9(8) . . . . ?
O2 C47 C48 C50A -18.9(9) . . . . ?
N4 C86 C85 C72 -10.4(5) . . . . ?
N4 C86 C85 C84 169.5(4) . . . . ?
N4 C86 C87 C88 -3.8(7) . . . . ?
N4 C90 C89 C88 -3.0(7) . . . . ?
N4 C90 C89 C91 177.4(5) . . . . ?
N1 C15 C14 C1 9.7(5) . . . . ?
N1 C15 C14 C13 -170.7(4) . . . . ?
N1 C15 C16 C17 5.1(7) . . . . ?
N2 C35 C34 C21 10.1(5) . . . . ?
N2 C35 C34 C33 -167.0(4) . . . . ?
N2 C35 C36 C37 3.6(7) . . . . ?
N2 C39 C38 C40 -177.5(5) . . . . ?
N2 C39 C38 C37 0.2(7) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
N3 C66 C67 C68 -0.9(7) . . . . ?
N3 C66 C65 C52 -7.9(6) . . . . ?
N3 C66 C65 C64 171.5(4) . . . . ?
C1 C14 C13 C12 -159.3(4) . . . . ?
C1 C14 C13 C8 14.3(6) . . . . ?
C1 C2 C3 C4 177.4(4) . . . . ?
C1 C2 C7 C8 4.2(7) . . . . ?
C1 C2 C7 C6 -177.7(4) . . . . ?
C74 C73 C72 Ir2 -14.5(6) . . . . ?
C74 C73 C72 C85 169.9(4) . . . . ?
C74 C73 C78 C79 176.4(4) . . . . ?
C74 C73 C78 C77 -2.1(6) . . . . ?
C74 C75 C76 C77 -0.1(8) . . . . ?
C52 C53 C54 C55 -177.8(5) . . . . ?
C73 C74 C75 C76 1.2(7) . . . . ?
C73 C72 C85 C86 -161.4(4) . . . . ?
C73 C72 C85 C84 18.6(6) . . . . ?
C73 C78 C79 C80 -166.7(4) . . . . ?
C73 C78 C79 C84 9.1(6) . . . . ?
C73 C78 C77 C76 3.3(7) . . . . ?
C72 C73 C78 C79 -8.1(6) . . . . ?
C72 C73 C78 C77 173.3(4) . . . . ?
C72 C85 C84 C79 -17.8(6) . . . . ?
C72 C85 C84 C83 157.5(4) . . . . ?
C15 N1 C19 C18 0.6(7) . . . . ?
C15 C14 C13 C12 21.1(7) . . . . ?
C15 C14 C13 C8 -165.2(4) . . . . ?
C86 N4 C90 C89 -0.5(7) . . . . ?
C86 C85 C84 C79 162.3(4) . . . . ?
C86 C85 C84 C83 -22.5(6) . . . . ?
C86 C87 C88 C89 0.3(8) . . . . ?
C14 C1 C2 C3 -167.5(4) . . . . ?
C14 C1 C2 C7 10.2(6) . . . . ?
C14 C15 C16 C17 174.7(5) . . . . ?
C14 C13 C12 C11 178.3(5) . . . . ?
C14 C13 C8 C7 0.8(7) . . . . ?
C14 C13 C8 C9 -177.1(4) . . . . ?
C85 C86 C87 C88 -174.5(4) . . . . ?
C85 C84 C83 C82 -178.2(4) . . . . ?
C2 C1 C14 C15 160.0(4) . . . . ?
C2 C1 C14 C13 -19.6(6) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C2 C7 C8 C13 -9.7(7) . . . . ?
C2 C7 C8 C9 168.2(5) . . . . ?
C2 C7 C6 C5 -0.7(8) . . . . ?
C18 C17 C16 C15 -1.3(8) . . . . ?
C35 N2 C39 C38 2.3(7) . . . . ?
C35 C34 C33 C32 18.1(7) . . . . ?
C35 C34 C33 C28 -168.1(4) . . . . ?
C35 C36 C37 C38 -1.3(8) . . . . ?
C21 C34 C33 C32 -158.9(4) . . . . ?
C21 C34 C33 C28 14.9(6) . . . . ?
C19 N1 C15 C14 -176.0(4) . . . . ?
C19 N1 C15 C16 -4.8(6) . . . . ?
C19 C18 C17 C16 -2.9(7) . . . . ?
C78 C73 C72 Ir2 170.2(3) . . . . ?
C78 C73 C72 C85 -5.4(6) . . . . ?
C78 C79 C80 C81 173.8(4) . . . . ?
C78 C79 C84 C85 3.4(6) . . . . ?
C78 C79 C84 C83 -172.2(4) . . . . ?
C78 C77 C76 C75 -2.2(8) . . . . ?
C90 N4 C86 C85 176.1(4) . . . . ?
C90 N4 C86 C87 3.9(6) . . . . ?
C90 C89 C88 C87 3.0(7) . . . . ?
C96 C97 C98 O4 -0.4(9) . . . . ?
C96 C97 C98 C99 179.1(5) . . . . ?
C95 C96 C97 C98 177.3(5) . . . . ?
C79 C78 C77 C76 -175.2(4) . . . . ?
C79 C80 C81 C82 -0.8(7) . . . . ?
C79 C84 C83 C82 -3.0(7) . . . . ?
C58 C59 C64 C63 -176.9(4) . . . . ?
C58 C59 C64 C65 -2.4(7) . . . . ?
C58 C59 C60 C61 177.6(5) . . . . ?
C58 C53 C54 C55 -0.7(8) . . . . ?
C58 C57 C56 C55 -0.7(9) . . . . ?
C59 C58 C53 C52 -2.4(7) . . . . ?
C59 C58 C53 C54 -179.6(4) . . . . ?
C59 C58 C57 C56 -179.8(5) . . . . ?
C59 C64 C63 C62 -1.1(8) . . . . ?
C59 C64 C65 C52 -10.6(7) . . . . ?
C59 C64 C65 C66 170.1(4) . . . . ?
C59 C60 C61 C62 -0.6(9) . . . . ?
C27 C28 C29 C30 -178.9(5) . . . . ?
C66 N3 C70 C69 1.3(7) . . . . ?
C69 C68 C67 C66 1.8(8) . . . . ?
C34 C35 C36 C37 175.2(5) . . . . ?
C34 C21 C22 C23 -163.6(4) . . . . ?
C34 C21 C22 C27 14.1(6) . . . . ?
C34 C33 C32 C31 173.3(5) . . . . ?
C34 C33 C28 C27 3.6(7) . . . . ?
C34 C33 C28 C29 -172.7(4) . . . . ?
C80 C79 C84 C85 179.3(4) . . . . ?
C80 C79 C84 C83 3.7(6) . . . . ?
C80 C81 C82 C83 1.6(8) . . . . ?
C3 C2 C7 C8 -178.0(4) . . . . ?
C3 C2 C7 C6 0.1(7) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C53 C52 C65 C66 -163.9(4) . . . . ?
C53 C52 C65 C64 16.6(6) . . . . ?
C53 C58 C59 C64 8.7(7) . . . . ?
C53 C58 C59 C60 -168.9(4) . . . . ?
C53 C58 C57 C56 1.0(8) . . . . ?
C53 C54 C55 C56 1.0(8) . . . . ?
C84 C79 C80 C81 -1.9(7) . . . . ?
C84 C83 C82 C81 0.3(7) . . . . ?
C70 N3 C66 C67 -0.6(6) . . . . ?
C70 N3 C66 C65 173.5(4) . . . . ?
C70 C69 C68 C67 -1.2(7) . . . . ?
C22 C23 C24 C25 1.6(7) . . . . ?
C22 C21 C34 C35 159.3(4) . . . . ?
C22 C21 C34 C33 -23.4(6) . . . . ?
C22 C27 C28 C33 -12.9(7) . . . . ?
C22 C27 C28 C29 163.4(4) . . . . ?
C22 C27 C26 C25 -1.3(8) . . . . ?
C46 C47 C48 C50 99.7(7) . . . . ?
C46 C47 C48 C49 -145.4(7) . . . . ?
C46 C47 C48 C51 -16.5(8) . . . . ?
C46 C47 C48 C51A 30.5(9) . . . . ?
C46 C47 C48 C49A -85.4(8) . . . . ?
C46 C47 C48 C50A 160.7(8) . . . . ?
C46 C45 C44 C41 111.5(5) . . . . ?
C46 C45 C44 C42 -130.3(5) . . . . ?
C46 C45 C44 C43 -8.3(7) . . . . ?
C48 C47 C46 C45 -178.6(5) . . . . ?
C17 C18 C19 N1 3.3(7) . . . . ?
C24 C23 C22 C21 175.7(4) . . . . ?
C24 C23 C22 C27 -2.0(7) . . . . ?
C24 C25 C26 C27 1.0(9) . . . . ?
C39 N2 C35 C34 -176.9(4) . . . . ?
C39 N2 C35 C36 -4.1(6) . . . . ?
C39 C38 C37 C36 -0.7(8) . . . . ?
C68 C69 C70 N3 -0.3(7) . . . . ?
C13 C12 C11 C10 -2.2(8) . . . . ?
C13 C8 C9 C10 -0.5(8) . . . . ?
C77 C78 C79 C80 11.8(6) . . . . ?
C77 C78 C79 C84 -172.5(4) . . . . ?
C16 C15 C14 C1 -160.3(4) . . . . ?
C16 C15 C14 C13 19.3(7) . . . . ?
C97 C96 C95 C93 127.5(5) . . . . ?
C97 C96 C95 C92 -113.5(5) . . . . ?
C97 C96 C95 C94 4.7(7) . . . . ?
C33 C32 C31 C30 1.1(9) . . . . ?
C33 C28 C29 C30 -2.7(8) . . . . ?
C54 C55 C56 C57 -0.3(9) . . . . ?
C87 C86 C85 C72 160.6(4) . . . . ?
C87 C86 C85 C84 -19.5(7) . . . . ?
C32 C33 C28 C27 177.7(4) . . . . ?
C32 C33 C28 C29 1.4(7) . . . . ?
C32 C31 C30 C29 -2.4(10) . . . . ?
C75 C74 C73 C72 -175.4(4) . . . . ?
C75 C74 C73 C78 -0.1(7) . . . . ?
C64 C59 C60 C61 0.0(8) . . . . ?
C64 C63 C62 C61 0.4(9) . . . . ?
C20 C18 C19 N1 -177.1(4) . . . . ?
C20 C18 C17 C16 177.5(5) . . . . ?
C36 C35 C34 C21 -161.7(4) . . . . ?
C36 C35 C34 C33 21.2(7) . . . . ?
C12 C13 C8 C7 174.7(4) . . . . ?
C12 C13 C8 C9 -3.2(7) . . . . ?
C60 C59 C64 C63 0.8(7) . . . . ?
C60 C59 C64 C65 175.3(4) . . . . ?
C7 C2 C3 C4 -0.5(7) . . . . ?
C7 C8 C9 C10 -178.4(5) . . . . ?
C57 C58 C59 C64 -170.6(5) . . . . ?
C57 C58 C59 C60 11.8(7) . . . . ?
C57 C58 C53 C52 176.8(4) . . . . ?
C57 C58 C53 C54 -0.3(7) . . . . ?
C44 C45 C46 C47 177.7(5) . . . . ?
C28 C27 C22 C23 -178.1(4) . . . . ?
C28 C27 C22 C21 4.1(6) . . . . ?
C28 C27 C26 C25 178.6(5) . . . . ?
C28 C33 C32 C31 -0.6(8) . . . . ?
C31 C30 C29 C28 3.2(10) . . . . ?
C8 C13 C12 C11 4.6(7) . . . . ?
C8 C7 C6 C5 177.4(5) . . . . ?
C67 C66 C65 C52 165.2(5) . . . . ?
C67 C66 C65 C64 -15.4(8) . . . . ?
C26 C27 C22 C23 1.8(6) . . . . ?
C26 C27 C22 C21 -175.9(4) . . . . ?
C26 C27 C28 C33 167.2(4) . . . . ?
C26 C27 C28 C29 -16.5(7) . . . . ?
C63 C64 C65 C52 163.5(5) . . . . ?
C63 C64 C65 C66 -15.8(7) . . . . ?
C63 C62 C61 C60 0.5(9) . . . . ?
C65 C52 C53 C58 -10.1(6) . . . . ?
C65 C52 C53 C54 167.0(4) . . . . ?
C65 C66 C67 C68 -173.8(5) . . . . ?
C65 C64 C63 C62 -175.2(5) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C91 C89 C88 C87 -177.4(5) . . . . ?
C100 C99 C98 O4 123.0(5) . . . . ?
C100 C99 C98 C97 -56.5(7) . . . . ?
C11 C10 C9 C8 3.1(9) . . . . ?
C71 C69 C70 N3 -179.4(4) . . . . ?
C71 C69 C68 C67 177.9(5) . . . . ?
C40 C38 C37 C36 176.9(5) . . . . ?
C9 C10 C11 C12 -1.7(10) . . . . ?
C6 C7 C8 C13 172.3(5) . . . . ?
C6 C7 C8 C9 -9.8(8) . . . . ?
C101 C99 C98 O4 -117.0(5) . . . . ?
C101 C99 C98 C97 63.5(7) . . . . ?
C102 C99 C98 O4 2.4(7) . . . . ?
C102 C99 C98 C97 -177.0(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 36 electrons were 
found in a volume of 548Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 36 electrons 
per unit cell.
;
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 0.348 0.138 0.263 199.6 17.8 '1 CH3OH'
2 -0.348 0.862 0.737 199.6 22.5 '1 CH3OH'
3 0.217 0.300 0.924 29.4 0.4 ?
4 0.174 0.698 0.896 8.3 0.0 ?
5 0.328 0.491 0.702 36.7 0.0 ?
6 0.672 0.509 0.298 36.7 0.0 ?
7 0.783 0.700 0.076 29.4 0.4 ?
8 0.826 0.302 0.104 8.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_2_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2254498'
loop_
_audit_author_name
_audit_author_address
'Liu Sen'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ir(phpyr-F)2tmd
_chemical_formula_moiety         'C49 H41 F2 Ir N2 O2, 0.5[CH3OH]'
_chemical_formula_sum            'C49.50 H43 F2 Ir N2 O2.50'
_chemical_formula_weight         936.06
_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'
F F 0.0171 0.0103 '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'

_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                   14.7888(19)
_cell_length_b                   18.451(2)
_cell_length_c                   18.850(2)
_cell_angle_alpha                104.477(2)
_cell_angle_beta                 109.897(2)
_cell_angle_gamma                102.021(2)
_cell_volume                     4433.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6490
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.787
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.674
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32338
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.204
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8677
_reflns_number_total             15470
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         15470
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      0.968
_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)+(0.0581P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C91-C88 = C98-C95 = C49-C46 = C42-C39
 1.53 with sigma of 0.01
 C98-C95 = C95-C96
 1.53 with sigma of 0.02
 C96-C95 = C95-C97
 1.53 with sigma of 0.02
 C97-C95 = C95-C98
 1.53 with sigma of 0.02
 C28-C27 = C32-C31 = C31-C30 = C30-C29 = C29-C28 = C26-C25 = C22-C21 = C25-C24
 = C24-C23
 1.38 with sigma of 0.005
 C35-C34 = C36-C35 = C37-C36 = C38-C37
 1.38 with sigma of 0.005
 C11-C10 = C12-C11 = C13-C12 = C9-C8 = C7-C6 = C3-C2 = C18-C17 = C19-C18 = C17-
 C16 = C16-C15 = C4-C3 = C5-C4 = C6-C5 = C9-C10
 1.38 with sigma of 0.005
 C60-C59 = C59-C58 = C58-C57 = C61-C60 = C62-C61 = C52-C51 = C53-C52 = C54-C53
 = C56-C55 = C55-C54 = C67-C66 = C68-C67 = C66-C65 = C65-C64
 1.38 with sigma of 0.005
 C72-C71 = C73-C72 = C74-C73 = C75-C74 = C71-C70 = C80-C79 = C79-C78 = C78-C77
 = C77-C76 = C81-C80 = C84-C83 = C85-C84 = C87-C86 = C86-C85
 1.38 with sigma of 0.005
 C46-C45 = C43-C42 = C92-C91 = C95-C94
 1.51 with sigma of 0.005
 C77-C79
 2.425 with sigma of 0.04
 C96-C97
 2.65 with sigma of 0.04
 C97-C98
 2.65 with sigma of 0.04
 C98-C96
 2.65 with sigma of 0.04
 C49-C46 \\sim C48-C46 \\sim C47-C46 \\sim C42-C40 \\sim C42-C41 \\sim C42-C39
\\sim C97-C95 \\sim C96-C95
 \\sim C98-C95 \\sim C91-C90 \\sim C91-C89 \\sim C91-C88
 with sigma of 0.02
3. Rigid bond restraints
 C91, C92, O3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C39, C40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C46, C47
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C57, C58, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O4, C94, C95, C96, C98, C97
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.016
 C89, C91
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C70, C71
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C76, C77
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C81, C80
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C95 \\sim C96 \\sim C97 \\sim C98: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C95 \\sim C98 \\sim C97 \\sim C96: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C91 \\sim C90 \\sim C88 \\sim C89: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C42 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C95) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C88) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.016
Uanis(C96) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C49) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of 0.003 and sigma for terminal
atoms of 0.01
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C34) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C74) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
5.a Riding coordinates:
 C40(H40A,H40B,H40C), C90(H90A,H90B,H90C)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C35(H35), C36(H36), C38(H38), C44(H44),
 C52(H52), C53(H53), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C61(H61),
  C65(H65), C66(H66), C68(H68), C71(H71), C72(H72), C73(H73), C74(H74),
 C77(H77), C78(H78), C79(H79), C80(H80), C84(H84), C85(H85), C87(H87), C93(H93)
5.c Fitted hexagon refined as free rotating group:
 C14(C1,C2,C7,C8,C13), C21(C26,C27,C32,C33,C20), C63(C62,C57,C56,C51,C50),
 C69(C82,C81,C76,C75,C70)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C96(H96A,
 H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.48744(2) 0.75510(2) 0.27511(2) 0.04516(11) Uani 1 1 d . . . . .
F1 F 0.5284(4) 0.7360(4) 0.5611(3) 0.113(2) Uani 1 1 d . . . . .
F2 F 0.5204(4) 0.8658(4) 0.0483(3) 0.113(2) Uani 1 1 d . . . . .
O1 O 0.4811(4) 0.8722(3) 0.3036(3) 0.0647(15) Uani 1 1 d . . . . .
O2 O 0.6435(3) 0.8052(3) 0.3565(3) 0.0580(14) Uani 1 1 d . . . . .
N1 N 0.4445(4) 0.7485(3) 0.3647(3) 0.0463(15) Uani 1 1 d . . . . .
N2 N 0.5325(4) 0.7641(4) 0.1871(4) 0.0529(16) Uani 1 1 d . . . . .
C3 C 0.3126(5) 0.6552(4) 0.0757(3) 0.054(2) Uani 1 1 d D . . . .
H3 H 0.380383 0.657675 0.096180 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2546(5) 0.6195(5) -0.0060(4) 0.063(2) Uani 1 1 d D . . . .
H4 H 0.282705 0.598853 -0.040406 0.076 Uiso 1 1 calc R U . . .
C5 C 0.1534(5) 0.6153(5) -0.0356(5) 0.079(3) Uani 1 1 d D . . . .
H5 H 0.112700 0.591740 -0.090511 0.095 Uiso 1 1 calc R U . . .
C6 C 0.1129(6) 0.6462(5) 0.0167(3) 0.075(3) Uani 1 1 d D . . . .
H6 H 0.043906 0.640001 -0.003450 0.090 Uiso 1 1 calc R U . . .
C9 C 0.0347(5) 0.7229(6) 0.1260(5) 0.083(3) Uani 1 1 d D . . . .
H9 H -0.006352 0.703019 0.071068 0.100 Uiso 1 1 calc R U . . .
C10 C -0.0032(7) 0.7595(5) 0.1774(5) 0.091(3) Uani 1 1 d D U . . .
H10 H -0.069719 0.760258 0.157569 0.109 Uiso 1 1 calc R U . . .
C11 C 0.0589(6) 0.7950(5) 0.2583(5) 0.088(3) Uani 1 1 d D U . . .
H11 H 0.038138 0.824690 0.293683 0.105 Uiso 1 1 calc R U . . .
C12 C 0.1527(6) 0.7849(4) 0.2851(4) 0.070(2) Uani 1 1 d D U . . .
H12 H 0.194433 0.807305 0.339864 0.084 Uiso 1 1 calc R U . . .
C14 C 0.2892(3) 0.7436(3) 0.26398(19) 0.054(2) Uani 1 1 d G . . . .
C1 C 0.3313(2) 0.7162(3) 0.2113(3) 0.0453(18) Uani 1 1 d G . . . .
C2 C 0.2731(3) 0.6876(3) 0.1287(2) 0.0479(19) Uani 1 1 d DG . . . .
C7 C 0.1728(3) 0.6865(3) 0.0987(2) 0.0507(19) Uani 1 1 d DG . . . .
C8 C 0.1306(2) 0.7139(3) 0.1514(3) 0.059(2) Uani 1 1 d DG . . . .
C13 C 0.1888(4) 0.7425(3) 0.2340(3) 0.059(2) Uani 1 1 d DG . . . .
C15 C 0.3462(6) 0.7433(4) 0.3469(4) 0.053(2) Uani 1 1 d D . . . .
C16 C 0.3061(6) 0.7309(5) 0.4008(4) 0.064(2) Uani 1 1 d D U . . .
H16 H 0.237593 0.724228 0.387738 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3661(6) 0.7281(5) 0.4739(4) 0.075(3) Uani 1 1 d D U . . .
H17 H 0.339399 0.720377 0.510520 0.090 Uiso 1 1 calc R U . . .
C18 C 0.4666(6) 0.7371(5) 0.4906(5) 0.072(2) Uani 1 1 d D U . . .
C19 C 0.5048(6) 0.7456(4) 0.4349(4) 0.056(2) Uani 1 1 d D . . . .
H19 H 0.572160 0.749299 0.445887 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4818(3) 0.5807(3) 0.2611(3) 0.0474(19) Uani 1 1 d DG . . . .
C26 C 0.5287(4) 0.5232(2) 0.2520(3) 0.052(2) Uani 1 1 d DG . . . .
C27 C 0.6025(4) 0.5314(3) 0.2219(3) 0.060(2) Uani 1 1 d DG . . . .
C32 C 0.6294(3) 0.5971(3) 0.2009(3) 0.057(2) Uani 1 1 d DG . . . .
C33 C 0.5825(4) 0.6546(2) 0.2100(3) 0.053(2) Uani 1 1 d G . . . .
C20 C 0.5087(3) 0.6464(2) 0.2401(3) 0.0436(17) Uani 1 1 d G U . . .
C22 C 0.4035(4) 0.5682(4) 0.2865(4) 0.052(2) Uani 1 1 d D . . . .
H22 H 0.372553 0.606842 0.293221 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3699(6) 0.5007(4) 0.3022(4) 0.060(2) Uani 1 1 d D . . . .
H23 H 0.318009 0.494307 0.319658 0.072 Uiso 1 1 calc R U . . .
C24 C 0.4150(6) 0.4433(5) 0.2913(5) 0.070(2) Uani 1 1 d D U . . .
H24 H 0.395044 0.397842 0.302619 0.084 Uiso 1 1 calc R U . . .
C25 C 0.4899(6) 0.4535(4) 0.2635(5) 0.065(2) Uani 1 1 d D . . . .
H25 H 0.515714 0.412333 0.251918 0.078 Uiso 1 1 calc R U . . .
C28 C 0.6637(6) 0.4830(5) 0.2257(5) 0.077(3) Uani 1 1 d D . . . .
H28 H 0.647933 0.440333 0.242134 0.093 Uiso 1 1 calc R U . . .
C29 C 0.7461(7) 0.4948(6) 0.2063(6) 0.089(3) Uani 1 1 d D . . . .
H29 H 0.782607 0.459370 0.206996 0.106 Uiso 1 1 calc R U . . .
C30 C 0.7735(6) 0.5602(5) 0.1859(5) 0.083(3) Uani 1 1 d D . . . .
H30 H 0.829885 0.570716 0.174000 0.100 Uiso 1 1 calc R U . . .
C31 C 0.7151(5) 0.6097(5) 0.1837(4) 0.071(2) Uani 1 1 d D . . . .
H31 H 0.733670 0.653788 0.169977 0.085 Uiso 1 1 calc R U . . .
C34 C 0.5748(6) 0.7094(5) 0.1641(4) 0.058(2) Uani 1 1 d D U . . .
C35 C 0.5949(6) 0.7042(5) 0.0965(4) 0.069(2) Uani 1 1 d D U . . .
H35 H 0.620119 0.664709 0.078047 0.082 Uiso 1 1 calc R U . . .
C36 C 0.5784(7) 0.7561(5) 0.0562(5) 0.087(3) Uani 1 1 d D U . . .
H36 H 0.593582 0.753469 0.011831 0.104 Uiso 1 1 calc R U . . .
C37 C 0.5385(7) 0.8122(5) 0.0842(5) 0.075(3) Uani 1 1 d D U . . .
C38 C 0.5132(6) 0.8160(5) 0.1486(4) 0.065(2) Uani 1 1 d D . . . .
H38 H 0.483750 0.853038 0.165201 0.078 Uiso 1 1 calc R U . . .
C39 C 0.4480(10) 1.0055(8) 0.3833(8) 0.167(4) Uani 1 1 d D U . . .
H39A H 0.472219 0.997901 0.434173 0.251 Uiso 1 1 calc R U . . .
H39B H 0.387784 0.962363 0.345887 0.251 Uiso 1 1 calc R U . . .
H39C H 0.432705 1.054213 0.390329 0.251 Uiso 1 1 calc R U . . .
C40 C 0.6147(10) 1.0860(7) 0.3985(9) 0.200(5) Uani 1 1 d D U . . .
H40A H 0.589642 1.129962 0.398537 0.299 Uiso 1 1 d R U . . .
H40B H 0.666462 1.090722 0.378447 0.299 Uiso 1 1 d R U . . .
H40C H 0.642922 1.085702 0.452437 0.299 Uiso 1 1 d R U . . .
C41 C 0.4734(10) 1.0071(7) 0.2661(7) 0.155(4) Uani 1 1 d D U . . .
H41A H 0.407978 0.967094 0.240899 0.233 Uiso 1 1 calc R U . . .
H41B H 0.512344 0.995409 0.235695 0.233 Uiso 1 1 calc R U . . .
H41C H 0.465054 1.057674 0.268145 0.233 Uiso 1 1 calc R U . . .
C42 C 0.5288(10) 1.0088(6) 0.3512(8) 0.148(3) Uani 1 1 d D U . . .
C43 C 0.5526(8) 0.9329(5) 0.3508(5) 0.077(3) Uani 1 1 d D U . . .
C44 C 0.6490(7) 0.9382(5) 0.3971(5) 0.083(3) Uani 1 1 d . U . . .
H44 H 0.692320 0.988637 0.431544 0.099 Uiso 1 1 calc R U . . .
C45 C 0.6910(5) 0.8764(5) 0.3990(5) 0.071(2) Uani 1 1 d D U . . .
C46 C 0.7994(6) 0.8922(5) 0.4575(5) 0.086(2) Uani 1 1 d D U . . .
C47 C 0.8532(7) 0.8596(7) 0.4088(6) 0.123(4) Uani 1 1 d D U . . .
H47A H 0.827937 0.802855 0.389403 0.184 Uiso 1 1 calc R U . . .
H47B H 0.924837 0.877373 0.441995 0.184 Uiso 1 1 calc R U . . .
H47C H 0.841377 0.877714 0.364002 0.184 Uiso 1 1 calc R U . . .
C48 C 0.8611(7) 0.9788(5) 0.5048(6) 0.124(4) Uani 1 1 d D U . . .
H48A H 0.864221 1.006167 0.468087 0.186 Uiso 1 1 calc R U . . .
H48B H 0.928578 0.983132 0.538947 0.186 Uiso 1 1 calc R U . . .
H48C H 0.829378 1.001921 0.537157 0.186 Uiso 1 1 calc R U . . .
C49 C 0.7935(8) 0.8482(6) 0.5161(6) 0.128(4) Uani 1 1 d D U . . .
H49A H 0.750900 0.864582 0.541172 0.192 Uiso 1 1 calc R U . . .
H49B H 0.860379 0.860213 0.556649 0.192 Uiso 1 1 calc R U . . .
H49C H 0.765398 0.792224 0.487006 0.192 Uiso 1 1 calc R U . . .
Ir2 Ir 0.01351(2) 0.23884(2) 0.22670(2) 0.04645(11) Uani 1 1 d . . . . .
F3 F 0.2894(5) 0.0970(4) 0.2971(4) 0.136(2) Uani 1 1 d . . . . .
F4 F -0.3514(4) 0.2686(4) 0.1018(4) 0.133(2) Uani 1 1 d . . . . .
O3 O -0.0551(4) 0.1762(3) 0.1014(3) 0.0728(17) Uani 1 1 d . U . . .
O4 O -0.0524(4) 0.1312(3) 0.2400(3) 0.0739(17) Uani 1 1 d . U . . .
N3 N 0.1368(5) 0.2100(3) 0.2263(3) 0.0518(16) Uani 1 1 d . . . . .
N4 N -0.1147(4) 0.2616(4) 0.2272(4) 0.0561(17) Uani 1 1 d . . . . .
C52 C 0.0260(5) 0.4349(4) 0.2577(4) 0.0468(18) Uani 1 1 d D . . . .
H52 H -0.001995 0.403209 0.281254 0.056 Uiso 1 1 calc R U . . .
C53 C 0.0205(6) 0.5106(4) 0.2718(4) 0.061(2) Uani 1 1 d D . . . .
H53 H -0.009693 0.529739 0.305145 0.073 Uiso 1 1 calc R U . . .
C54 C 0.0604(6) 0.5578(4) 0.2359(5) 0.067(2) Uani 1 1 d D . . . .
H54 H 0.056886 0.608777 0.244101 0.080 Uiso 1 1 calc R U . . .
C55 C 0.1056(6) 0.5272(3) 0.1876(4) 0.062(2) Uani 1 1 d D U . . .
H55 H 0.134950 0.559631 0.165331 0.075 Uiso 1 1 calc R U . . .
C58 C 0.1886(6) 0.4606(5) 0.0777(4) 0.072(2) Uani 1 1 d D U . . .
H58 H 0.176216 0.508228 0.079215 0.087 Uiso 1 1 calc R U . . .
C59 C 0.2311(7) 0.4317(5) 0.0264(5) 0.088(3) Uani 1 1 d D U . . .
H59 H 0.251610 0.460756 -0.002482 0.106 Uiso 1 1 calc R U . . .
C60 C 0.2417(6) 0.3581(5) 0.0196(5) 0.082(2) Uani 1 1 d D U . . .
H60 H 0.266659 0.335298 -0.016331 0.099 Uiso 1 1 calc R U . . .
C61 C 0.2151(6) 0.3182(4) 0.0665(4) 0.067(2) Uani 1 1 d D U . . .
H61 H 0.221094 0.268075 0.060505 0.081 Uiso 1 1 calc R U . . .
C63 C 0.1420(4) 0.3055(2) 0.1614(3) 0.0483(19) Uani 1 1 d G . . . .
C62 C 0.1793(3) 0.3512(3) 0.1228(3) 0.0508(18) Uani 1 1 d DG U . . .
C57 C 0.1631(3) 0.4235(3) 0.1273(3) 0.0511(18) Uani 1 1 d DG U . . .
C56 C 0.1095(3) 0.4500(2) 0.1705(3) 0.0466(18) Uani 1 1 d DG U . . .
C51 C 0.0721(3) 0.4043(3) 0.2091(2) 0.0423(18) Uani 1 1 d DG . . . .
C50 C 0.0884(3) 0.3321(2) 0.2045(3) 0.0444(18) Uani 1 1 d G . . . .
C64 C 0.1867(5) 0.2464(4) 0.1887(4) 0.052(2) Uani 1 1 d D . . . .
C65 C 0.2756(6) 0.2332(4) 0.1898(4) 0.066(2) Uani 1 1 d D . . . .
H65 H 0.311311 0.258437 0.165826 0.079 Uiso 1 1 calc R U . . .
C66 C 0.3118(7) 0.1829(5) 0.2264(5) 0.086(3) Uani 1 1 d D . . . .
H66 H 0.371621 0.173702 0.227393 0.103 Uiso 1 1 calc R U . . .
C67 C 0.2574(7) 0.1467(5) 0.2613(6) 0.083(3) Uani 1 1 d D . . . .
C68 C 0.1688(6) 0.1592(5) 0.2617(5) 0.071(2) Uani 1 1 d D . . . .
H68 H 0.132646 0.133839 0.285285 0.085 Uiso 1 1 calc R U . . .
C69 C 0.0589(4) 0.2952(3) 0.3479(2) 0.0469(18) Uani 1 1 d G . . . .
C82 C -0.0247(3) 0.2778(3) 0.3663(3) 0.062(2) Uani 1 1 d G . . . .
C81 C -0.0108(3) 0.2925(3) 0.4459(3) 0.063(2) Uani 1 1 d DG U . . .
C76 C 0.0867(4) 0.3248(3) 0.5072(2) 0.059(2) Uani 1 1 d DG U . . .
C75 C 0.1703(3) 0.3422(3) 0.4888(2) 0.061(2) Uani 1 1 d DG . . . .
C70 C 0.1564(3) 0.3274(3) 0.4092(3) 0.0484(19) Uani 1 1 d DG U . . .
C71 C 0.2420(4) 0.3491(4) 0.3935(4) 0.058(2) Uani 1 1 d D U . . .
H71 H 0.232749 0.336737 0.340066 0.070 Uiso 1 1 calc R U . . .
C72 C 0.3404(5) 0.3881(5) 0.4530(4) 0.078(3) Uani 1 1 d D . . . .
H72 H 0.395392 0.402048 0.440194 0.093 Uiso 1 1 calc R U . . .
C73 C 0.3524(6) 0.4051(5) 0.5324(5) 0.084(3) Uani 1 1 d D U . . .
H73 H 0.416389 0.430971 0.574526 0.101 Uiso 1 1 calc R U . . .
C74 C 0.2681(4) 0.3831(5) 0.5480(4) 0.081(3) Uani 1 1 d D U . . .
H74 H 0.277360 0.396491 0.601541 0.097 Uiso 1 1 calc R U . . .
C77 C 0.0985(7) 0.3300(5) 0.5852(4) 0.079(3) Uani 1 1 d D U . . .
H77 H 0.162888 0.353212 0.627236 0.095 Uiso 1 1 calc R U . . .
C78 C 0.0159(6) 0.3013(5) 0.6010(5) 0.091(3) Uani 1 1 d D U . . .
H78 H 0.025276 0.309353 0.654101 0.109 Uiso 1 1 calc R U . . .
C79 C -0.0798(7) 0.2610(6) 0.5402(4) 0.093(3) Uani 1 1 d D U . . .
H79 H -0.133887 0.236845 0.549977 0.111 Uiso 1 1 calc R U . . .
C80 C -0.0904(5) 0.2586(5) 0.4639(5) 0.082(3) Uani 1 1 d D U . . .
H80 H -0.154393 0.232812 0.421764 0.098 Uiso 1 1 calc R U . . .
C83 C -0.1183(6) 0.2768(5) 0.3017(5) 0.065(2) Uani 1 1 d D . . . .
C84 C -0.2060(6) 0.2877(6) 0.3065(6) 0.091(3) Uani 1 1 d D . . . .
H84 H -0.211031 0.298523 0.355636 0.109 Uiso 1 1 calc R U . . .
C85 C -0.2859(6) 0.2827(6) 0.2389(6) 0.096(3) Uani 1 1 d D . . . .
H85 H -0.345373 0.288577 0.242466 0.115 Uiso 1 1 calc R U . . .
C86 C -0.2784(7) 0.2691(6) 0.1664(6) 0.089(3) Uani 1 1 d D . . . .
C87 C -0.1906(6) 0.2598(5) 0.1618(5) 0.068(2) Uani 1 1 d D . . . .
H87 H -0.183666 0.252260 0.113509 0.082 Uiso 1 1 calc R U . . .
C88 C -0.0628(11) 0.1032(9) -0.0502(8) 0.186(5) Uani 1 1 d D U . . .
H88A H -0.086805 0.108935 -0.101960 0.279 Uiso 1 1 calc R U . . .
H88B H -0.033946 0.061085 -0.052654 0.279 Uiso 1 1 calc R U . . .
H88C H -0.012028 0.151609 -0.010927 0.279 Uiso 1 1 calc R U . . .
C89 C -0.2165(11) 0.1332(8) -0.0532(8) 0.177(5) Uani 1 1 d D U . . .
H89A H -0.177222 0.188275 -0.026927 0.265 Uiso 1 1 calc R U . . .
H89B H -0.273328 0.122725 -0.039155 0.265 Uiso 1 1 calc R U . . .
H89C H -0.240689 0.119927 -0.110426 0.265 Uiso 1 1 calc R U . . .
C90 C -0.2144(11) -0.0015(8) -0.0735(8) 0.196(5) Uani 1 1 d D U . . .
H90A H -0.216902 -0.015681 -0.126873 0.293 Uiso 1 1 d R U . . .
H90B H -0.282172 -0.012481 -0.076533 0.293 Uiso 1 1 d R U . . .
H90C H -0.180542 -0.031821 -0.045643 0.293 Uiso 1 1 d R U . . .
C91 C -0.1510(10) 0.0841(8) -0.0264(6) 0.156(4) Uani 1 1 d D U . . .
C92 C -0.1087(8) 0.1081(6) 0.0645(6) 0.095(3) Uani 1 1 d D U . . .
C93 C -0.1329(9) 0.0530(7) 0.1015(7) 0.119(4) Uani 1 1 d . U . . .
H93 H -0.169864 0.001146 0.067203 0.143 Uiso 1 1 calc R U . . .
C94 C -0.1075(8) 0.0677(6) 0.1839(7) 0.095(3) Uani 1 1 d D U . . .
C95 C -0.1346(10) 0.0004(7) 0.2124(8) 0.173(4) Uani 1 1 d D U . . .
C96 C -0.0436(10) -0.0026(8) 0.2789(9) 0.199(5) Uani 1 1 d D U . . .
H96A H 0.015388 0.010713 0.267990 0.299 Uiso 1 1 calc R U . . .
H96B H -0.056470 -0.054974 0.281283 0.299 Uiso 1 1 calc R U . . .
H96C H -0.032110 0.034446 0.329489 0.299 Uiso 1 1 calc R U . . .
C97 C -0.1831(11) -0.0807(7) 0.1459(8) 0.199(5) Uani 1 1 d D U . . .
H97A H -0.246116 -0.082588 0.106636 0.299 Uiso 1 1 calc R U . . .
H97B H -0.195584 -0.120809 0.168607 0.299 Uiso 1 1 calc R U . . .
H97C H -0.138047 -0.089601 0.120550 0.299 Uiso 1 1 calc R U . . .
C98 C -0.2122(11) 0.0190(8) 0.2422(8) 0.194(5) Uani 1 1 d D U . . .
H98A H -0.178653 0.052557 0.297750 0.292 Uiso 1 1 calc R U . . .
H98B H -0.258374 -0.029217 0.236745 0.292 Uiso 1 1 calc R U . . .
H98C H -0.249258 0.045513 0.210970 0.292 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.122(5) . ?
Ir1 O2 2.128(5) . ?
Ir1 N1 2.018(6) . ?
Ir1 N2 2.017(6) . ?
Ir1 C1 2.069(3) . ?
Ir1 C20 2.073(3) . ?
F1 C18 1.341(8) . ?
F2 C37 1.354(8) . ?
O1 C43 1.238(9) . ?
O2 C45 1.251(9) . ?
N1 C15 1.352(8) . ?
N1 C19 1.343(8) . ?
N2 C34 1.353(9) . ?
N2 C38 1.359(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(4) . ?
C3 C2 1.392(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(5) . ?
C9 C8 1.395(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(4) . ?
C14 C1 1.3900 . ?
C14 C13 1.3900 . ?
C14 C15 1.504(8) . ?
C1 C2 1.3900 . ?
C2 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C13 1.3900 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(5) . ?
C18 C19 1.376(5) . ?
C19 H19 0.9300 . ?
C21 C26 1.3900 . ?
C21 C20 1.3900 . ?
C21 C22 1.395(4) . ?
C26 C27 1.3900 . ?
C26 C25 1.395(4) . ?
C27 C32 1.3900 . ?
C27 C28 1.395(4) . ?
C32 C33 1.3900 . ?
C32 C31 1.400(4) . ?
C33 C20 1.3900 . ?
C33 C34 1.483(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(5) . ?
C25 H25 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.378(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(5) . ?
C31 H31 0.9300 . ?
C34 C35 1.390(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(5) . ?
C37 C38 1.376(5) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C42 1.509(8) . ?
C40 H40A 0.9594 . ?
C40 H40B 0.9604 . ?
C40 H40C 0.9601 . ?
C40 C42 1.509(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.521(11) . ?
C42 C43 1.513(5) . ?
C43 C44 1.363(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.410(11) . ?
C45 C46 1.521(5) . ?
C46 C47 1.503(10) . ?
C46 C48 1.520(9) . ?
C46 C49 1.540(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
Ir2 O3 2.112(5) . ?
Ir2 O4 2.137(5) . ?
Ir2 N3 2.004(6) . ?
Ir2 N4 2.028(6) . ?
Ir2 C50 2.059(3) . ?
Ir2 C69 2.057(3) . ?
F3 C67 1.339(8) . ?
F4 C86 1.321(9) . ?
O3 C92 1.210(10) . ?
O4 C94 1.245(11) . ?
N3 C64 1.373(9) . ?
N3 C68 1.353(8) . ?
N4 C83 1.383(9) . ?
N4 C87 1.342(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(4) . ?
C52 C51 1.396(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.382(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.397(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.382(5) . ?
C58 C57 1.393(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.379(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.385(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.403(4) . ?
C63 C62 1.3900 . ?
C63 C50 1.3900 . ?
C63 C64 1.497(8) . ?
C62 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C51 1.3900 . ?
C51 C50 1.3900 . ?
C64 C65 1.381(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.378(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.371(5) . ?
C67 C68 1.379(5) . ?
C68 H68 0.9300 . ?
C69 C82 1.3900 . ?
C69 C70 1.3900 . ?
C82 C81 1.3900 . ?
C82 C83 1.494(8) . ?
C81 C76 1.3900 . ?
C81 C80 1.401(4) . ?
C76 C75 1.3900 . ?
C76 C77 1.396(4) . ?
C75 C70 1.3900 . ?
C75 C74 1.391(5) . ?
C70 C71 1.398(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.393(5) . ?
C72 H72 0.9300 . ?
C72 C73 1.390(5) . ?
C73 H73 0.9300 . ?
C73 C74 1.379(5) . ?
C74 H74 0.9300 . ?
C77 H77 0.9300 . ?
C77 C78 1.386(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.379(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.382(5) . ?
C80 H80 0.9300 . ?
C83 C84 1.382(5) . ?
C84 H84 0.9300 . ?
C84 C85 1.378(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.375(5) . ?
C86 C87 1.373(5) . ?
C87 H87 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C88 C91 1.521(8) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C89 C91 1.509(11) . ?
C90 H90A 0.9593 . ?
C90 H90B 0.9590 . ?
C90 H90C 0.9610 . ?
C90 C91 1.509(11) . ?
C91 C92 1.517(5) . ?
C92 C93 1.421(13) . ?
C93 H93 0.9300 . ?
C93 C94 1.406(13) . ?
C94 C95 1.506(5) . ?
C95 C96 1.517(9) . ?
C95 C97 1.525(9) . ?
C95 C98 1.502(7) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ir1 O2 86.7(2) . . ?
N1 Ir1 O1 86.5(2) . . ?
N1 Ir1 O2 92.0(2) . . ?
N1 Ir1 C1 80.3(2) . . ?
N1 Ir1 C20 101.4(2) . . ?
N2 Ir1 O1 92.6(2) . . ?
N2 Ir1 O2 87.1(2) . . ?
N2 Ir1 N1 178.7(2) . . ?
N2 Ir1 C1 100.5(2) . . ?
N2 Ir1 C20 79.5(2) . . ?
C1 Ir1 O1 87.74(19) . . ?
C1 Ir1 O2 170.75(19) . . ?
C1 Ir1 C20 96.97(18) . . ?
C20 Ir1 O1 171.4(2) . . ?
C20 Ir1 O2 89.51(19) . . ?
C43 O1 Ir1 126.2(5) . . ?
C45 O2 Ir1 127.3(5) . . ?
C15 N1 Ir1 114.1(4) . . ?
C19 N1 Ir1 124.3(5) . . ?
C19 N1 C15 121.5(6) . . ?
C34 N2 Ir1 114.6(5) . . ?
C34 N2 C38 122.3(6) . . ?
C38 N2 Ir1 122.8(5) . . ?
C4 C3 H3 118.9 . . ?
C4 C3 C2 122.2(6) . . ?
C2 C3 H3 118.9 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(7) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(7) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(7) . . ?
C7 C6 H6 119.1 . . ?
C10 C9 H9 118.0 . . ?
C10 C9 C8 124.1(7) . . ?
C8 C9 H9 118.0 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(8) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.6(8) . . ?
C12 C11 H11 121.2 . . ?
C11 C12 H12 118.3 . . ?
C11 C12 C13 123.5(7) . . ?
C13 C12 H12 118.3 . . ?
C1 C14 C13 120.0 . . ?
C1 C14 C15 112.0(4) . . ?
C13 C14 C15 124.1(4) . . ?
C14 C1 Ir1 108.0(3) . . ?
C2 C1 Ir1 129.8(3) . . ?
C2 C1 C14 120.0 . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 C7 120.0 . . ?
C7 C2 C3 119.6(4) . . ?
C2 C7 C6 117.8(5) . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 C2 120.0 . . ?
C7 C8 C9 123.2(5) . . ?
C7 C8 C13 120.0 . . ?
C13 C8 C9 116.4(5) . . ?
C14 C13 C12 119.9(5) . . ?
C8 C13 C12 118.8(5) . . ?
C8 C13 C14 120.0 . . ?
N1 C15 C14 114.0(5) . . ?
N1 C15 C16 118.9(7) . . ?
C16 C15 C14 126.8(7) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(7) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.8(7) . . ?
C18 C17 H17 121.1 . . ?
F1 C18 C17 120.1(6) . . ?
F1 C18 C19 119.1(7) . . ?
C17 C18 C19 120.8(7) . . ?
N1 C19 C18 119.8(7) . . ?
N1 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C26 C21 C20 120.0 . . ?
C26 C21 C22 118.5(5) . . ?
C20 C21 C22 121.4(5) . . ?
C21 C26 C25 117.9(5) . . ?
C27 C26 C21 120.0 . . ?
C27 C26 C25 121.5(5) . . ?
C26 C27 C28 121.3(5) . . ?
C32 C27 C26 120.0 . . ?
C32 C27 C28 117.7(5) . . ?
C27 C32 C33 120.0 . . ?
C27 C32 C31 117.9(5) . . ?
C33 C32 C31 121.2(5) . . ?
C32 C33 C20 120.0 . . ?
C32 C33 C34 124.4(4) . . ?
C20 C33 C34 111.9(4) . . ?
C21 C20 Ir1 129.3(3) . . ?
C33 C20 Ir1 108.4(3) . . ?
C33 C20 C21 120.0 . . ?
C21 C22 H22 118.6 . . ?
C23 C22 C21 122.8(6) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(7) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(8) . . ?
C25 C24 H24 120.2 . . ?
C26 C25 H25 118.7 . . ?
C24 C25 C26 122.6(7) . . ?
C24 C25 H25 118.7 . . ?
C27 C28 H28 118.2 . . ?
C29 C28 C27 123.7(8) . . ?
C29 C28 H28 118.2 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.7(8) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.3(8) . . ?
C31 C30 H30 120.9 . . ?
C32 C31 H31 118.2 . . ?
C30 C31 C32 123.6(7) . . ?
C30 C31 H31 118.2 . . ?
N2 C34 C33 114.0(6) . . ?
N2 C34 C35 118.4(7) . . ?
C35 C34 C33 127.2(7) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.5(8) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 121.4 . . ?
C35 C36 C37 117.3(8) . . ?
C37 C36 H36 121.4 . . ?
F2 C37 C36 121.1(7) . . ?
F2 C37 C38 116.6(8) . . ?
C36 C37 C38 122.3(8) . . ?
N2 C38 C37 118.1(8) . . ?
N2 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C39 H39A 109.5 . . ?
C42 C39 H39B 109.5 . . ?
C42 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.4 . . ?
C42 C40 H40A 110.6 . . ?
C42 C40 H40B 112.5 . . ?
C42 C40 H40C 105.2 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C39 C42 C40 110.5(12) . . ?
C39 C42 C41 102.9(10) . . ?
C39 C42 C43 103.8(9) . . ?
C40 C42 C41 108.9(11) . . ?
C40 C42 C43 118.1(10) . . ?
C43 C42 C41 111.4(9) . . ?
O1 C43 C42 114.2(8) . . ?
O1 C43 C44 127.5(8) . . ?
C44 C43 C42 118.1(9) . . ?
C43 C44 H44 116.1 . . ?
C43 C44 C45 127.8(8) . . ?
C45 C44 H44 116.1 . . ?
O2 C45 C44 124.4(7) . . ?
O2 C45 C46 114.5(7) . . ?
C44 C45 C46 121.0(8) . . ?
C45 C46 C49 107.2(7) . . ?
C47 C46 C45 107.2(8) . . ?
C47 C46 C48 106.8(8) . . ?
C47 C46 C49 110.7(8) . . ?
C48 C46 C45 115.3(7) . . ?
C48 C46 C49 109.7(8) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O3 Ir2 O4 86.9(2) . . ?
N3 Ir2 O3 86.5(2) . . ?
N3 Ir2 O4 92.7(2) . . ?
N3 Ir2 N4 176.7(2) . . ?
N3 Ir2 C50 79.0(2) . . ?
N3 Ir2 C69 100.9(2) . . ?
N4 Ir2 O3 93.0(2) . . ?
N4 Ir2 O4 83.9(2) . . ?
N4 Ir2 C50 104.3(2) . . ?
N4 Ir2 C69 79.4(2) . . ?
C50 Ir2 O3 88.10(19) . . ?
C50 Ir2 O4 170.6(2) . . ?
C69 Ir2 O3 171.5(2) . . ?
C69 Ir2 O4 88.6(2) . . ?
C69 Ir2 C50 97.36(18) . . ?
C92 O3 Ir2 129.4(6) . . ?
C94 O4 Ir2 125.6(6) . . ?
C64 N3 Ir2 115.2(4) . . ?
C68 N3 Ir2 122.1(6) . . ?
C68 N3 C64 122.8(7) . . ?
C83 N4 Ir2 113.2(5) . . ?
C87 N4 Ir2 124.1(6) . . ?
C87 N4 C83 122.7(7) . . ?
C53 C52 H52 118.9 . . ?
C53 C52 C51 122.1(6) . . ?
C51 C52 H52 118.9 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(7) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 120.9 . . ?
C55 C54 C53 118.3(7) . . ?
C55 C54 H54 120.9 . . ?
C54 C55 H55 118.3 . . ?
C54 C55 C56 123.4(6) . . ?
C56 C55 H55 118.3 . . ?
C59 C58 H58 117.7 . . ?
C59 C58 C57 124.7(7) . . ?
C57 C58 H58 117.7 . . ?
C58 C59 H59 121.4 . . ?
C60 C59 C58 117.3(8) . . ?
C60 C59 H59 121.4 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(8) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.0 . . ?
C60 C61 C62 121.9(7) . . ?
C62 C61 H61 119.0 . . ?
C62 C63 C50 120.0 . . ?
C62 C63 C64 123.9(4) . . ?
C50 C63 C64 111.8(4) . . ?
C63 C62 C61 119.8(5) . . ?
C57 C62 C61 118.9(5) . . ?
C57 C62 C63 120.0 . . ?
C62 C57 C58 117.1(5) . . ?
C56 C57 C58 122.2(5) . . ?
C56 C57 C62 120.0 . . ?
C57 C56 C55 121.7(4) . . ?
C57 C56 C51 120.0 . . ?
C51 C56 C55 117.5(4) . . ?
C56 C51 C52 119.1(4) . . ?
C56 C51 C50 120.0 . . ?
C50 C51 C52 120.7(4) . . ?
C63 C50 Ir2 108.8(3) . . ?
C51 C50 Ir2 129.1(2) . . ?
C51 C50 C63 120.0 . . ?
N3 C64 C63 112.4(5) . . ?
N3 C64 C65 118.7(7) . . ?
C65 C64 C63 128.2(7) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.3(8) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.8 . . ?
C67 C66 C65 118.4(8) . . ?
C67 C66 H66 120.8 . . ?
F3 C67 C66 120.4(7) . . ?
F3 C67 C68 116.9(8) . . ?
C66 C67 C68 122.6(8) . . ?
N3 C68 C67 117.1(8) . . ?
N3 C68 H68 121.4 . . ?
C67 C68 H68 121.4 . . ?
C82 C69 Ir2 108.7(3) . . ?
C82 C69 C70 120.0 . . ?
C70 C69 Ir2 129.2(3) . . ?
C69 C82 C83 111.2(4) . . ?
C81 C82 C69 120.0 . . ?
C81 C82 C83 123.8(4) . . ?
C82 C81 C76 120.0 . . ?
C82 C81 C80 120.2(5) . . ?
C76 C81 C80 118.1(5) . . ?
C81 C76 C75 120.0 . . ?
C81 C76 C77 118.3(5) . . ?
C75 C76 C77 121.2(5) . . ?
C76 C75 C74 122.2(5) . . ?
C70 C75 C76 120.0 . . ?
C70 C75 C74 117.3(5) . . ?
C69 C70 C71 121.7(4) . . ?
C75 C70 C69 120.0 . . ?
C75 C70 C71 118.2(4) . . ?
C70 C71 H71 118.0 . . ?
C72 C71 C70 124.1(6) . . ?
C72 C71 H71 118.0 . . ?
C71 C72 H72 121.6 . . ?
C73 C72 C71 116.9(8) . . ?
C73 C72 H72 121.6 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.2(8) . . ?
C74 C73 H73 120.4 . . ?
C75 C74 H74 117.9 . . ?
C73 C74 C75 124.2(7) . . ?
C73 C74 H74 117.9 . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 121.1(7) . . ?
C78 C77 H77 119.5 . . ?
C77 C78 H78 119.1 . . ?
C79 C78 C77 121.8(8) . . ?
C79 C78 H78 119.1 . . ?
C78 C79 H79 122.0 . . ?
C78 C79 C80 115.9(8) . . ?
C80 C79 H79 122.0 . . ?
C81 C80 H80 117.9 . . ?
C79 C80 C81 124.2(7) . . ?
C79 C80 H80 117.9 . . ?
N4 C83 C82 113.7(6) . . ?
C84 C83 N4 117.2(8) . . ?
C84 C83 C82 129.1(7) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.4(8) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 119.8 . . ?
C86 C85 C84 120.4(9) . . ?
C86 C85 H85 119.8 . . ?
F4 C86 C85 121.7(8) . . ?
F4 C86 C87 119.0(8) . . ?
C87 C86 C85 119.2(9) . . ?
N4 C87 C86 119.9(8) . . ?
N4 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C91 C88 H88A 109.5 . . ?
C91 C88 H88B 109.5 . . ?
C91 C88 H88C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C89 H89A 109.5 . . ?
C91 C89 H89B 109.5 . . ?
C91 C89 H89C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.4 . . ?
H90B C90 H90C 109.4 . . ?
C91 C90 H90A 109.8 . . ?
C91 C90 H90B 112.4 . . ?
C91 C90 H90C 106.2 . . ?
C89 C91 C88 107.0(12) . . ?
C89 C91 C92 109.3(10) . . ?
C90 C91 C88 108.6(11) . . ?
C90 C91 C89 107.1(11) . . ?
C90 C91 C92 116.1(11) . . ?
C92 C91 C88 108.4(10) . . ?
O3 C92 C91 115.2(9) . . ?
O3 C92 C93 124.0(10) . . ?
C93 C92 C91 120.8(10) . . ?
C92 C93 H93 116.2 . . ?
C94 C93 C92 127.6(11) . . ?
C94 C93 H93 116.2 . . ?
O4 C94 C93 126.3(9) . . ?
O4 C94 C95 113.2(10) . . ?
C93 C94 C95 119.9(11) . . ?
C94 C95 C96 112.4(10) . . ?
C94 C95 C97 114.0(11) . . ?
C96 C95 C97 107.9(11) . . ?
C98 C95 C94 102.2(11) . . ?
C98 C95 C96 111.6(12) . . ?
C98 C95 C97 108.7(11) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C43 C42 172.7(7) . . . . ?
Ir1 O1 C43 C44 -2.9(15) . . . . ?
Ir1 O2 C45 C44 -3.6(13) . . . . ?
Ir1 O2 C45 C46 173.9(5) . . . . ?
Ir1 N1 C15 C14 -0.1(7) . . . . ?
Ir1 N1 C15 C16 173.8(6) . . . . ?
Ir1 N1 C19 C18 -176.7(6) . . . . ?
Ir1 N2 C34 C33 -1.6(8) . . . . ?
Ir1 N2 C34 C35 171.1(6) . . . . ?
Ir1 N2 C38 C37 -173.8(6) . . . . ?
Ir1 C1 C2 C3 23.2(5) . . . . ?
Ir1 C1 C2 C7 -161.0(4) . . . . ?
F1 C18 C19 N1 -178.5(7) . . . . ?
F2 C37 C38 N2 -178.6(7) . . . . ?
O1 C43 C44 C45 3.4(18) . . . . ?
O2 C45 C46 C47 56.4(10) . . . . ?
O2 C45 C46 C48 175.2(8) . . . . ?
O2 C45 C46 C49 -62.4(11) . . . . ?
N1 C15 C16 C17 3.6(12) . . . . ?
N2 C34 C35 C36 3.9(13) . . . . ?
C3 C4 C5 C6 -0.2(13) . . . . ?
C3 C2 C7 C6 5.6(7) . . . . ?
C3 C2 C7 C8 175.8(5) . . . . ?
C4 C3 C2 C1 173.8(6) . . . . ?
C4 C3 C2 C7 -2.0(9) . . . . ?
C4 C5 C6 C7 4.1(14) . . . . ?
C5 C6 C7 C2 -6.8(11) . . . . ?
C5 C6 C7 C8 -176.8(7) . . . . ?
C6 C7 C8 C9 -17.5(7) . . . . ?
C6 C7 C8 C13 169.8(6) . . . . ?
C9 C10 C11 C12 -6.6(14) . . . . ?
C9 C8 C13 C12 -6.4(7) . . . . ?
C9 C8 C13 C14 -173.1(6) . . . . ?
C10 C9 C8 C7 -171.2(7) . . . . ?
C10 C9 C8 C13 1.6(11) . . . . ?
C10 C11 C12 C13 1.8(13) . . . . ?
C11 C12 C13 C14 171.6(7) . . . . ?
C11 C12 C13 C8 4.9(10) . . . . ?
C14 C1 C2 C3 -175.8(5) . . . . ?
C14 C1 C2 C7 0.0 . . . . ?
C14 C15 C16 C17 176.6(7) . . . . ?
C1 C14 C13 C12 -166.6(6) . . . . ?
C1 C14 C13 C8 0.0 . . . . ?
C1 C14 C15 N1 25.4(7) . . . . ?
C1 C14 C15 C16 -147.9(7) . . . . ?
C1 C2 C7 C6 -170.2(6) . . . . ?
C1 C2 C7 C8 0.0 . . . . ?
C2 C3 C4 C5 -0.8(11) . . . . ?
C2 C7 C8 C9 172.6(6) . . . . ?
C2 C7 C8 C13 0.0 . . . . ?
C7 C8 C13 C12 166.7(6) . . . . ?
C7 C8 C13 C14 0.0 . . . . ?
C8 C9 C10 C11 5.1(15) . . . . ?
C13 C14 C1 Ir1 164.8(3) . . . . ?
C13 C14 C1 C2 0.0 . . . . ?
C13 C14 C15 N1 -176.9(4) . . . . ?
C13 C14 C15 C16 9.8(10) . . . . ?
C15 N1 C19 C18 0.0(11) . . . . ?
C15 C14 C1 Ir1 -36.5(4) . . . . ?
C15 C14 C1 C2 158.7(5) . . . . ?
C15 C14 C13 C12 37.4(6) . . . . ?
C15 C14 C13 C8 -156.0(5) . . . . ?
C15 C16 C17 C18 -0.8(13) . . . . ?
C16 C17 C18 F1 179.0(7) . . . . ?
C16 C17 C18 C19 -2.4(13) . . . . ?
C17 C18 C19 N1 2.8(13) . . . . ?
C19 N1 C15 C14 -177.1(6) . . . . ?
C19 N1 C15 C16 -3.2(11) . . . . ?
C21 C26 C27 C32 0.0 . . . . ?
C21 C26 C27 C28 168.2(6) . . . . ?
C21 C26 C25 C24 -6.9(9) . . . . ?
C21 C22 C23 C24 -0.8(11) . . . . ?
C26 C21 C20 Ir1 -160.3(4) . . . . ?
C26 C21 C20 C33 0.0 . . . . ?
C26 C21 C22 C23 -0.7(8) . . . . ?
C26 C27 C32 C33 0.0 . . . . ?
C26 C27 C32 C31 169.6(5) . . . . ?
C26 C27 C28 C29 -171.4(7) . . . . ?
C27 C26 C25 C24 -178.3(6) . . . . ?
C27 C32 C33 C20 0.0 . . . . ?
C27 C32 C33 C34 -156.3(5) . . . . ?
C27 C32 C31 C30 0.5(10) . . . . ?
C27 C28 C29 C30 3.4(13) . . . . ?
C32 C27 C28 C29 -3.0(10) . . . . ?
C32 C33 C20 Ir1 164.0(3) . . . . ?
C32 C33 C20 C21 0.0 . . . . ?
C32 C33 C34 N2 -175.5(5) . . . . ?
C32 C33 C34 C35 12.5(10) . . . . ?
C33 C32 C31 C30 169.9(6) . . . . ?
C33 C34 C35 C36 175.6(8) . . . . ?
C20 C21 C26 C27 0.0 . . . . ?
C20 C21 C26 C25 -171.5(5) . . . . ?
C20 C21 C22 C23 175.1(5) . . . . ?
C20 C33 C34 N2 26.5(7) . . . . ?
C20 C33 C34 C35 -145.5(7) . . . . ?
C22 C21 C26 C27 175.9(5) . . . . ?
C22 C21 C26 C25 4.4(6) . . . . ?
C22 C21 C20 Ir1 23.9(5) . . . . ?
C22 C21 C20 C33 -175.8(5) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C23 C24 C25 C26 5.5(12) . . . . ?
C25 C26 C27 C32 171.2(5) . . . . ?
C25 C26 C27 C28 -20.6(7) . . . . ?
C28 C27 C32 C33 -168.6(5) . . . . ?
C28 C27 C32 C31 1.0(6) . . . . ?
C28 C29 C30 C31 -1.8(13) . . . . ?
C29 C30 C31 C32 -0.1(13) . . . . ?
C31 C32 C33 C20 -169.2(5) . . . . ?
C31 C32 C33 C34 34.5(6) . . . . ?
C34 N2 C38 C37 -0.3(11) . . . . ?
C34 C33 C20 Ir1 -36.9(4) . . . . ?
C34 C33 C20 C21 159.1(5) . . . . ?
C34 C35 C36 C37 -1.7(14) . . . . ?
C35 C36 C37 F2 179.6(8) . . . . ?
C35 C36 C37 C38 -1.6(14) . . . . ?
C36 C37 C38 N2 2.6(13) . . . . ?
C38 N2 C34 C33 -175.7(6) . . . . ?
C38 N2 C34 C35 -2.9(11) . . . . ?
C39 C42 C43 O1 65.2(12) . . . . ?
C39 C42 C43 C44 -118.8(11) . . . . ?
C40 C42 C43 O1 -172.2(11) . . . . ?
C40 C42 C43 C44 3.9(17) . . . . ?
C41 C42 C43 O1 -44.9(14) . . . . ?
C41 C42 C43 C44 131.1(11) . . . . ?
C42 C43 C44 C45 -172.1(10) . . . . ?
C43 C44 C45 O2 0.3(17) . . . . ?
C43 C44 C45 C46 -177.0(9) . . . . ?
C44 C45 C46 C47 -126.0(10) . . . . ?
C44 C45 C46 C48 -7.3(13) . . . . ?
C44 C45 C46 C49 115.1(10) . . . . ?
Ir2 O3 C92 C91 175.9(7) . . . . ?
Ir2 O3 C92 C93 -3.6(17) . . . . ?
Ir2 O4 C94 C93 3.6(16) . . . . ?
Ir2 O4 C94 C95 174.7(7) . . . . ?
Ir2 N3 C64 C63 4.6(7) . . . . ?
Ir2 N3 C64 C65 176.3(5) . . . . ?
Ir2 N3 C68 C67 -176.8(6) . . . . ?
Ir2 N4 C83 C82 3.4(8) . . . . ?
Ir2 N4 C83 C84 -175.7(7) . . . . ?
Ir2 N4 C87 C86 174.1(7) . . . . ?
Ir2 C69 C82 C81 164.7(3) . . . . ?
Ir2 C69 C82 C83 -39.2(5) . . . . ?
Ir2 C69 C70 C75 -161.2(4) . . . . ?
Ir2 C69 C70 C71 21.8(6) . . . . ?
F3 C67 C68 N3 179.3(8) . . . . ?
F4 C86 C87 N4 178.6(8) . . . . ?
O3 C92 C93 C94 6(2) . . . . ?
O4 C94 C95 C96 -44.9(16) . . . . ?
O4 C94 C95 C97 -168.1(11) . . . . ?
O4 C94 C95 C98 74.8(13) . . . . ?
N3 C64 C65 C66 1.6(12) . . . . ?
N4 C83 C84 C85 0.6(14) . . . . ?
C52 C53 C54 C55 -0.7(12) . . . . ?
C52 C51 C50 Ir2 23.8(5) . . . . ?
C52 C51 C50 C63 -174.6(5) . . . . ?
C53 C52 C51 C56 -3.2(8) . . . . ?
C53 C52 C51 C50 171.4(5) . . . . ?
C53 C54 C55 C56 2.7(12) . . . . ?
C54 C55 C56 C57 -174.4(6) . . . . ?
C54 C55 C56 C51 -4.7(10) . . . . ?
C55 C56 C51 C52 4.8(6) . . . . ?
C55 C56 C51 C50 -169.9(5) . . . . ?
C58 C59 C60 C61 -3.3(14) . . . . ?
C58 C57 C56 C55 -20.6(7) . . . . ?
C58 C57 C56 C51 170.0(6) . . . . ?
C59 C58 C57 C62 -1.8(11) . . . . ?
C59 C58 C57 C56 -172.1(7) . . . . ?
C59 C60 C61 C62 -1.5(13) . . . . ?
C60 C61 C62 C63 172.2(6) . . . . ?
C60 C61 C62 C57 4.8(10) . . . . ?
C61 C62 C57 C58 -3.1(6) . . . . ?
C61 C62 C57 C56 167.3(5) . . . . ?
C63 C62 C57 C58 -170.5(5) . . . . ?
C63 C62 C57 C56 0.0 . . . . ?
C63 C64 C65 C66 171.9(7) . . . . ?
C62 C63 C50 Ir2 165.0(3) . . . . ?
C62 C63 C50 C51 0.0 . . . . ?
C62 C63 C64 N3 179.0(4) . . . . ?
C62 C63 C64 C65 8.3(10) . . . . ?
C62 C57 C56 C55 169.4(5) . . . . ?
C62 C57 C56 C51 0.0 . . . . ?
C57 C58 C59 C60 5.1(14) . . . . ?
C57 C56 C51 C52 174.7(5) . . . . ?
C57 C56 C51 C50 0.0 . . . . ?
C56 C51 C50 Ir2 -161.6(3) . . . . ?
C56 C51 C50 C63 0.0 . . . . ?
C51 C52 C53 C54 1.1(11) . . . . ?
C50 C63 C62 C61 -167.2(5) . . . . ?
C50 C63 C62 C57 0.0 . . . . ?
C50 C63 C64 N3 22.6(7) . . . . ?
C50 C63 C64 C65 -148.2(7) . . . . ?
C64 N3 C68 C67 2.2(12) . . . . ?
C64 C63 C62 C61 38.1(6) . . . . ?
C64 C63 C62 C57 -154.6(5) . . . . ?
C64 C63 C50 Ir2 -37.5(4) . . . . ?
C64 C63 C50 C51 157.5(5) . . . . ?
C64 C65 C66 C67 0.0(14) . . . . ?
C65 C66 C67 F3 179.6(8) . . . . ?
C65 C66 C67 C68 -0.5(15) . . . . ?
C66 C67 C68 N3 -0.5(14) . . . . ?
C68 N3 C64 C63 -174.5(6) . . . . ?
C68 N3 C64 C65 -2.8(11) . . . . ?
C69 C82 C81 C76 0.0 . . . . ?
C69 C82 C81 C80 -164.7(6) . . . . ?
C69 C82 C83 N4 24.3(8) . . . . ?
C69 C82 C83 C84 -156.7(9) . . . . ?
C69 C70 C71 C72 173.9(6) . . . . ?
C82 C69 C70 C75 0.0 . . . . ?
C82 C69 C70 C71 -177.0(6) . . . . ?
C82 C81 C76 C75 0.0 . . . . ?
C82 C81 C76 C77 -172.5(6) . . . . ?
C82 C81 C80 C79 170.8(7) . . . . ?
C82 C83 C84 C85 -178.4(8) . . . . ?
C81 C82 C83 N4 179.3(5) . . . . ?
C81 C82 C83 C84 -1.7(12) . . . . ?
C81 C76 C75 C70 0.0 . . . . ?
C81 C76 C75 C74 172.0(6) . . . . ?
C81 C76 C77 C78 2.4(10) . . . . ?
C76 C81 C80 C79 5.8(11) . . . . ?
C76 C75 C70 C69 0.0 . . . . ?
C76 C75 C70 C71 177.1(6) . . . . ?
C76 C75 C74 C73 -176.6(7) . . . . ?
C76 C77 C78 C79 5.1(15) . . . . ?
C75 C76 C77 C78 -170.0(7) . . . . ?
C75 C70 C71 C72 -3.1(10) . . . . ?
C70 C69 C82 C81 0.0 . . . . ?
C70 C69 C82 C83 156.1(5) . . . . ?
C70 C75 C74 C73 -4.4(11) . . . . ?
C70 C71 C72 C73 0.7(13) . . . . ?
C71 C72 C73 C74 -0.1(13) . . . . ?
C72 C73 C74 C75 2.0(15) . . . . ?
C74 C75 C70 C69 -172.4(6) . . . . ?
C74 C75 C70 C71 4.7(7) . . . . ?
C77 C76 C75 C70 172.3(6) . . . . ?
C77 C76 C75 C74 -15.7(7) . . . . ?
C77 C78 C79 C80 -6.8(15) . . . . ?
C78 C79 C80 C81 1.4(14) . . . . ?
C80 C81 C76 C75 165.0(6) . . . . ?
C80 C81 C76 C77 -7.4(7) . . . . ?
C83 N4 C87 C86 -3.5(12) . . . . ?
C83 C82 C81 C76 -152.9(6) . . . . ?
C83 C82 C81 C80 42.3(7) . . . . ?
C83 C84 C85 C86 -1.9(16) . . . . ?
C84 C85 C86 F4 -175.9(9) . . . . ?
C84 C85 C86 C87 0.6(16) . . . . ?
C85 C86 C87 N4 2.1(15) . . . . ?
C87 N4 C83 C82 -178.7(6) . . . . ?
C87 N4 C83 C84 2.2(12) . . . . ?
C88 C91 C92 O3 54.9(15) . . . . ?
C88 C91 C92 C93 -125.6(13) . . . . ?
C89 C91 C92 O3 -61.4(15) . . . . ?
C89 C91 C92 C93 118.1(13) . . . . ?
C90 C91 C92 O3 177.4(12) . . . . ?
C90 C91 C92 C93 -3.1(18) . . . . ?
C91 C92 C93 C94 -173.9(12) . . . . ?
C92 C93 C94 O4 -6(2) . . . . ?
C92 C93 C94 C95 -176.3(12) . . . . ?
C93 C94 C95 C96 126.8(13) . . . . ?
C93 C94 C95 C97 3.7(17) . . . . ?
C93 C94 C95 C98 -113.4(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 34 electrons were 
found in a volume of 742Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 36 electrons 
per unit cell.
;
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 0.378 0.140 0.878 657.6 34.0 '2 CH3OH'
2 0.197 0.954 0.294 32.4 0.1 ?
3 0.161 0.212 0.755 9.7 0.0 ?
4 0.803 0.046 0.706 32.4 0.3 ?
5 0.839 0.788 0.245 9.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_167
_database_code_depnum_ccdc_archive 'CCDC 2254500'
loop_
_audit_author_name
_audit_author_address
'Liu Sen'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ir(phpyr-F)2tmd
_chemical_formula_moiety         'C49 H41 F2 Ir N2 O2, 0.5[CH3CN]'
_chemical_formula_sum            'C50 H42.50 F2 Ir N2.50 O2'
_chemical_formula_weight         940.56
_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'
F F 0.0171 0.0103 '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'

_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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   32.426(2)
_cell_length_b                   32.426(2)
_cell_length_c                   20.568(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18729(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.876
_cell_measurement_theta_min      2.175
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8478
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44159
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         1.256
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                6004
_reflns_number_total             7088
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.020(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7088
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.121
_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)+(0.0847P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1237
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C42A \\sim C43-C42
 with sigma of 0.02
 C42A-C40A \\sim C42-C40
 with sigma of 0.02
 C39-C43 \\sim C39A-C43
 with sigma of 0.04
 C40-C43 \\sim C40A-C43
 with sigma of 0.04
 C42-C39 \\sim C42A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C39A \\sim C42A \\sim C40A \\sim C41A \\sim C43: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C40 \\sim C42 \\sim C41 \\sim C39 \\sim C43: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C7 \\sim C12 \\sim C11 \\sim C9 \\sim C10 \\sim C8: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C12) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C40A, C39A, C42A, C41A, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C42A)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=FVAR(1)
 Fixed Z: Ir1(0.530429)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C10(H10), C9(H9), C8(H8), C13(H13),
 C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C31(H31),
  C30(H30), C29(H29), C28(H28), C35(H35), C36(H36), C38(H38), C44(H44)
6.b Fitted hexagon refined as free rotating group:
 C7(C12,C11,C10,C9,C8), C31(C30,C29,C28,C27,C32)
6.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C40A(H40D,H40E,H40F),
 C41A(H41D,H41E,H41F), C39A(H39D,H39E,H39F)
;
_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 0.17551(2) 0.34724(2) 0.530429 0.04164(16) Uani 1 1 d . . . . .
F1 F 0.0270(4) 0.3626(4) 0.4790(6) 0.138(5) Uani 1 1 d . . . . .
F2 F 0.3413(3) 0.3572(3) 0.4810(5) 0.101(3) Uani 1 1 d . . . . .
O1 O 0.1650(3) 0.2938(2) 0.4610(4) 0.0571(16) Uani 1 1 d . . . . .
O2 O 0.1821(3) 0.3912(3) 0.4496(4) 0.0583(17) Uani 1 1 d . . . . .
N1 N 0.1046(3) 0.3192(3) 0.5275(4) 0.0508(19) Uani 1 1 d . . . . .
N2 N 0.2468(2) 0.3782(3) 0.5269(4) 0.0468(19) Uani 1 1 d . . . . .
C1 C 0.1329(4) 0.2571(5) 0.6077(7) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.1699(3) 0.3040(3) 0.6037(5) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.2065(4) 0.3175(4) 0.6488(5) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.230709 0.349143 0.649969 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2080(5) 0.2855(4) 0.6921(6) 0.071(3) Uani 1 1 d . . . . .
H4 H 0.232216 0.296188 0.722878 0.085 Uiso 1 1 calc R U . . .
C5 C 0.1748(6) 0.2395(5) 0.6895(7) 0.087(4) Uani 1 1 d . . . . .
H5 H 0.177923 0.217865 0.715941 0.105 Uiso 1 1 calc R U . . .
C6 C 0.1355(5) 0.2230(4) 0.6479(7) 0.073(4) Uani 1 1 d . . . . .
C7 C 0.0999(4) 0.1732(3) 0.6427(6) 0.110(3) Uani 1 1 d G U . . .
C12 C 0.0627(4) 0.1590(4) 0.5987(6) 0.109(3) Uani 1 1 d G U . . .
C11 C 0.0285(4) 0.1111(4) 0.5930(6) 0.132(4) Uani 1 1 d G U . . .
H11 H 0.003659 0.101598 0.563527 0.159 Uiso 1 1 calc R U . . .
C10 C 0.0316(4) 0.0774(3) 0.6313(7) 0.142(4) Uani 1 1 d G U . . .
H10 H 0.008719 0.045352 0.627470 0.170 Uiso 1 1 calc R U . . .
C9 C 0.0688(5) 0.0916(4) 0.6753(7) 0.147(4) Uani 1 1 d G U . . .
H9 H 0.070808 0.069030 0.700969 0.176 Uiso 1 1 calc R U . . .
C8 C 0.1029(4) 0.1395(4) 0.6811(6) 0.129(4) Uani 1 1 d G U . . .
H8 H 0.127836 0.148954 0.710524 0.155 Uiso 1 1 calc R U . . .
C13 C 0.0568(4) 0.1930(5) 0.5650(8) 0.101(5) Uani 1 1 d . . . . .
H13 H 0.030236 0.182715 0.538320 0.121 Uiso 1 1 calc R U . . .
C14 C 0.0882(4) 0.2409(4) 0.5694(6) 0.068(3) Uani 1 1 d . . . . .
C15 C 0.0726(4) 0.2743(4) 0.5437(6) 0.072(3) Uani 1 1 d . . . . .
C16 C 0.0238(4) 0.2593(5) 0.5391(9) 0.099(5) Uani 1 1 d . . . . .
H16 H 0.001674 0.228243 0.551031 0.119 Uiso 1 1 calc R U . . .
C17 C 0.0079(5) 0.2886(6) 0.5178(8) 0.101(5) Uani 1 1 d . U . . .
H17 H -0.024494 0.278266 0.516129 0.121 Uiso 1 1 calc R U . . .
C18 C 0.0404(6) 0.3333(6) 0.4991(8) 0.096(4) Uani 1 1 d . . . . .
C19 C 0.0875(5) 0.3481(5) 0.5068(7) 0.070(3) Uani 1 1 d . . . . .
H19 H 0.109363 0.379748 0.497530 0.084 Uiso 1 1 calc R U . . .
C20 C 0.1928(4) 0.4033(4) 0.5888(5) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.1645(4) 0.4121(3) 0.6326(5) 0.051(2) Uani 1 1 d . . . . .
C22 C 0.1207(4) 0.3732(4) 0.6563(5) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.110060 0.342705 0.640321 0.071 Uiso 1 1 calc R U . . .
C23 C 0.0946(4) 0.3802(5) 0.7016(6) 0.079(4) Uani 1 1 d . . . . .
H23 H 0.066717 0.354569 0.717637 0.095 Uiso 1 1 calc R U . . .
C24 C 0.1096(6) 0.4260(6) 0.7241(7) 0.092(4) Uani 1 1 d . . . . .
H24 H 0.090465 0.430902 0.753173 0.110 Uiso 1 1 calc R U . . .
C25 C 0.1516(5) 0.4637(5) 0.7045(7) 0.086(4) Uani 1 1 d . . . . .
H25 H 0.161525 0.493716 0.721946 0.104 Uiso 1 1 calc R U . . .
C26 C 0.1798(4) 0.4580(4) 0.6584(5) 0.063(3) Uani 1 1 d . . . . .
C31 C 0.2955(3) 0.5275(3) 0.5685(6) 0.119(6) Uani 1 1 d G . . . .
H31 H 0.314557 0.521769 0.540409 0.143 Uiso 1 1 calc R U . . .
C30 C 0.3085(3) 0.5739(3) 0.5855(7) 0.139(7) Uani 1 1 d G U . . .
H30 H 0.336231 0.599252 0.568827 0.167 Uiso 1 1 calc R U . . .
C29 C 0.2799(4) 0.5824(2) 0.6275(7) 0.128(6) Uani 1 1 d G U . . .
H29 H 0.288605 0.613444 0.638860 0.153 Uiso 1 1 calc R U . . .
C28 C 0.2384(3) 0.5445(3) 0.6524(6) 0.112(5) Uani 1 1 d G . . . .
H28 H 0.219305 0.550154 0.680475 0.134 Uiso 1 1 calc R U . . .
C27 C 0.2254(3) 0.4980(3) 0.6354(5) 0.072(3) Uani 1 1 d G . . . .
C32 C 0.2539(3) 0.4895(2) 0.5934(5) 0.076(4) Uani 1 1 d G . . . .
C33 C 0.2404(4) 0.4400(3) 0.5761(5) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.2710(3) 0.4247(3) 0.5485(5) 0.057(3) Uani 1 1 d . . . . .
C35 C 0.3209(4) 0.4480(4) 0.5486(6) 0.076(3) Uani 1 1 d . . . . .
H35 H 0.338193 0.478859 0.564856 0.091 Uiso 1 1 calc R U . . .
C36 C 0.3440(4) 0.4262(4) 0.5254(8) 0.083(4) Uani 1 1 d . . . . .
H36 H 0.377135 0.442247 0.524366 0.100 Uiso 1 1 calc R U . . .
C37 C 0.3187(4) 0.3805(4) 0.5034(6) 0.068(3) Uani 1 1 d . . . . .
C38 C 0.2701(4) 0.3570(4) 0.5061(6) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.253013 0.325349 0.492939 0.068 Uiso 1 1 calc R U . . .
C39 C 0.2063(14) 0.2510(15) 0.385(2) 0.068(7) Uani 0.36(3) 1 d D U P A 1
H39A H 0.210941 0.253385 0.431219 0.101 Uiso 0.36(3) 1 calc R U P A 1
H39B H 0.232927 0.277342 0.364207 0.101 Uiso 0.36(3) 1 calc R U P A 1
H39C H 0.203506 0.221702 0.369879 0.101 Uiso 0.36(3) 1 calc R U P A 1
C40 C 0.1185(14) 0.2077(12) 0.401(3) 0.081(9) Uani 0.36(3) 1 d D U P A 1
H40A H 0.100659 0.184185 0.368476 0.122 Uiso 0.36(3) 1 calc R U P A 1
H40B H 0.098122 0.216816 0.422707 0.122 Uiso 0.36(3) 1 calc R U P A 1
H40C H 0.130980 0.194612 0.432036 0.122 Uiso 0.36(3) 1 calc R U P A 1
C41 C 0.1564(19) 0.2505(17) 0.293(2) 0.077(9) Uani 0.36(3) 1 d . U P A 1
H41A H 0.186451 0.273539 0.274915 0.115 Uiso 0.36(3) 1 calc R U P A 1
H41B H 0.132353 0.257935 0.280218 0.115 Uiso 0.36(3) 1 calc R U P A 1
H41C H 0.147944 0.219333 0.277873 0.115 Uiso 0.36(3) 1 calc R U P A 1
C42 C 0.1602(12) 0.2519(9) 0.368(2) 0.064(5) Uani 0.36(3) 1 d D U P A 1
C43 C 0.1660(4) 0.2975(4) 0.3986(6) 0.061(2) Uani 1 1 d D U . . .
C44 C 0.1728(5) 0.3389(7) 0.3645(8) 0.067(4) Uani 1 1 d . . . . .
H44 H 0.172899 0.337273 0.319401 0.080 Uiso 1 1 calc R U . . .
C45 C 0.1793(4) 0.3807(4) 0.3904(6) 0.054(3) Uani 1 1 d . . . . .
C46 C 0.1879(5) 0.4225(4) 0.3451(6) 0.068(3) Uani 1 1 d . . . . .
C47 C 0.1780(6) 0.4092(6) 0.2738(6) 0.091(4) Uani 1 1 d . . . . .
H47A H 0.195681 0.394300 0.259999 0.137 Uiso 1 1 calc R U . . .
H47B H 0.187426 0.437426 0.248493 0.137 Uiso 1 1 calc R U . . .
H47C H 0.144568 0.387543 0.267805 0.137 Uiso 1 1 calc R U . . .
C48 C 0.1566(7) 0.4416(7) 0.3678(8) 0.121(6) Uani 1 1 d . U . . .
H48A H 0.123869 0.416694 0.366143 0.181 Uiso 1 1 calc R U . . .
H48B H 0.161126 0.467324 0.340135 0.181 Uiso 1 1 calc R U . . .
H48C H 0.164803 0.452833 0.411699 0.181 Uiso 1 1 calc R U . . .
C49 C 0.2410(6) 0.4607(7) 0.3507(13) 0.127(8) Uani 1 1 d . . . . .
H49A H 0.249672 0.467057 0.395777 0.191 Uiso 1 1 calc R U . . .
H49B H 0.246326 0.489462 0.329841 0.191 Uiso 1 1 calc R U . . .
H49C H 0.260091 0.449492 0.330067 0.191 Uiso 1 1 calc R U . . .
C40A C 0.1068(6) 0.2155(9) 0.3647(16) 0.075(6) Uani 0.64(3) 1 d D U P A 2
H40D H 0.097408 0.209124 0.409520 0.112 Uiso 0.64(3) 1 calc R U P A 2
H40E H 0.102523 0.187037 0.344320 0.112 Uiso 0.64(3) 1 calc R U P A 2
H40F H 0.087499 0.226079 0.342937 0.112 Uiso 0.64(3) 1 calc R U P A 2
C41A C 0.1788(9) 0.2676(10) 0.2884(11) 0.066(5) Uani 0.64(3) 1 d . U P A 2
H41D H 0.161706 0.280248 0.265631 0.099 Uiso 0.64(3) 1 calc R U P A 2
H41E H 0.174325 0.239467 0.266522 0.099 Uiso 0.64(3) 1 calc R U P A 2
H41F H 0.212075 0.290919 0.289218 0.099 Uiso 0.64(3) 1 calc R U P A 2
C39A C 0.1858(10) 0.2332(9) 0.3967(12) 0.075(5) Uani 0.64(3) 1 d D U P A 2
H39D H 0.215222 0.242012 0.374876 0.112 Uiso 0.64(3) 1 calc R U P A 2
H39E H 0.166368 0.199118 0.397516 0.112 Uiso 0.64(3) 1 calc R U P A 2
H39F H 0.192303 0.245103 0.440480 0.112 Uiso 0.64(3) 1 calc R U P A 2
C42A C 0.1594(7) 0.2545(6) 0.3605(11) 0.061(3) Uani 0.64(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.137(7) . ?
Ir1 O2 2.131(8) . ?
Ir1 N1 2.006(8) . ?
Ir1 N2 2.010(7) . ?
Ir1 C2 2.005(10) . ?
Ir1 C20 2.010(11) . ?
F1 C18 1.297(18) . ?
F2 C37 1.367(14) . ?
O1 C43 1.290(13) . ?
O2 C45 1.255(13) . ?
N1 C15 1.341(14) . ?
N1 C19 1.376(14) . ?
N2 C34 1.380(12) . ?
N2 C38 1.320(14) . ?
C1 C2 1.390(15) . ?
C1 C6 1.418(18) . ?
C1 C14 1.495(17) . ?
C2 C3 1.392(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.337(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(19) . ?
C6 C7 1.445(13) . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 C11 1.3900 . ?
C12 C13 1.397(19) . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.369(15) . ?
C14 C15 1.501(17) . ?
C15 C16 1.406(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.36(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.35(2) . ?
C18 C19 1.359(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.413(14) . ?
C20 C33 1.425(15) . ?
C21 C22 1.434(14) . ?
C21 C26 1.414(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.353(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(18) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(16) . ?
C26 C27 1.475(13) . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C31 C32 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 C32 1.3900 . ?
C32 C33 1.482(11) . ?
C33 C34 1.432(15) . ?
C34 C35 1.400(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.352(16) . ?
C36 H36 0.9300 . ?
C36 C37 1.362(17) . ?
C37 C38 1.366(15) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C42 1.55(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C42 1.55(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.55(6) . ?
C42 C43 1.53(2) . ?
C43 C44 1.43(2) . ?
C43 C42A 1.518(18) . ?
C44 H44 0.9300 . ?
C44 C45 1.37(2) . ?
C45 C46 1.550(16) . ?
C46 C47 1.517(18) . ?
C46 C48 1.503(18) . ?
C46 C49 1.54(2) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C40A C42A 1.54(2) . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C41A C42A 1.58(3) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C39A C42A 1.54(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
O2 Ir1 O1 86.8(3) . . ?
N1 Ir1 O1 86.0(3) . . ?
N1 Ir1 O2 89.4(4) . . ?
N1 Ir1 N2 175.5(4) . . ?
N1 Ir1 C20 99.6(4) . . ?
N2 Ir1 O1 93.3(3) . . ?
N2 Ir1 O2 86.1(3) . . ?
N2 Ir1 C20 80.8(4) . . ?
C2 Ir1 O1 90.7(3) . . ?
C2 Ir1 O2 177.4(3) . . ?
C2 Ir1 N1 91.3(4) . . ?
C2 Ir1 N2 93.2(4) . . ?
C2 Ir1 C20 94.0(4) . . ?
C20 Ir1 O1 172.6(4) . . ?
C20 Ir1 O2 88.4(4) . . ?
C43 O1 Ir1 127.1(7) . . ?
C45 O2 Ir1 127.2(7) . . ?
C15 N1 Ir1 125.1(7) . . ?
C15 N1 C19 117.4(10) . . ?
C19 N1 Ir1 117.5(8) . . ?
C34 N2 Ir1 114.7(6) . . ?
C38 N2 Ir1 124.5(7) . . ?
C38 N2 C34 120.8(8) . . ?
C2 C1 C6 122.1(11) . . ?
C2 C1 C14 120.6(12) . . ?
C6 C1 C14 117.3(11) . . ?
C1 C2 Ir1 122.4(9) . . ?
C1 C2 C3 116.1(10) . . ?
C3 C2 Ir1 121.1(7) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(10) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(13) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(11) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 120.2(13) . . ?
C5 C6 C1 117.2(10) . . ?
C5 C6 C7 122.5(12) . . ?
C12 C7 C6 119.6(10) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 C6 120.4(10) . . ?
C7 C12 C13 120.1(10) . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C13 119.5(10) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 123.0(14) . . ?
C14 C13 H13 118.5 . . ?
C1 C14 C15 123.3(9) . . ?
C13 C14 C1 118.3(13) . . ?
C13 C14 C15 117.8(12) . . ?
N1 C15 C14 120.9(9) . . ?
N1 C15 C16 119.0(13) . . ?
C16 C15 C14 120.0(12) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.2(15) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.3(14) . . ?
C18 C17 H17 120.8 . . ?
F1 C18 C17 120.5(15) . . ?
F1 C18 C19 120.4(15) . . ?
C17 C18 C19 118.8(15) . . ?
N1 C19 H19 118.0 . . ?
C18 C19 N1 124.0(14) . . ?
C18 C19 H19 118.0 . . ?
C21 C20 Ir1 130.4(8) . . ?
C21 C20 C33 119.3(10) . . ?
C33 C20 Ir1 109.9(7) . . ?
C20 C21 C22 119.8(9) . . ?
C20 C21 C26 121.9(10) . . ?
C26 C21 C22 118.1(9) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(11) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(12) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(12) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(11) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 118.5(9) . . ?
C25 C26 C21 119.1(11) . . ?
C25 C26 C27 122.4(10) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 C26 120.0(6) . . ?
C32 C27 C26 119.8(6) . . ?
C32 C27 C28 120.0 . . ?
C31 C32 C33 120.1(7) . . ?
C27 C32 C31 120.0 . . ?
C27 C32 C33 119.9(7) . . ?
C20 C33 C32 118.1(9) . . ?
C20 C33 C34 115.7(9) . . ?
C34 C33 C32 126.2(9) . . ?
N2 C34 C33 113.1(8) . . ?
N2 C34 C35 117.6(10) . . ?
C35 C34 C33 128.7(10) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(11) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(11) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 F2 120.9(11) . . ?
C36 C37 C38 119.5(11) . . ?
C38 C37 F2 119.6(11) . . ?
N2 C38 C37 121.6(11) . . ?
N2 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C39 H39A 109.5 . . ?
C42 C39 H39B 109.5 . . ?
C42 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C40 H40A 109.5 . . ?
C42 C40 H40B 109.5 . . ?
C42 C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C39 C42 C41 107(3) . . ?
C40 C42 C39 107(3) . . ?
C40 C42 C41 113(3) . . ?
C43 C42 C39 106(2) . . ?
C43 C42 C40 110(2) . . ?
C43 C42 C41 114(3) . . ?
O1 C43 C42 109.2(19) . . ?
O1 C43 C44 124.1(11) . . ?
O1 C43 C42A 116.2(12) . . ?
C44 C43 C42 127(2) . . ?
C44 C43 C42A 119.6(14) . . ?
C43 C44 H44 116.1 . . ?
C45 C44 C43 127.8(15) . . ?
C45 C44 H44 116.1 . . ?
O2 C45 C44 126.9(12) . . ?
O2 C45 C46 112.8(10) . . ?
C44 C45 C46 120.2(12) . . ?
C47 C46 C45 114.4(11) . . ?
C47 C46 C49 107.0(14) . . ?
C48 C46 C45 108.0(10) . . ?
C48 C46 C47 109.0(11) . . ?
C48 C46 C49 110.9(15) . . ?
C49 C46 C45 107.4(11) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C42A C40A H40D 109.5 . . ?
C42A C40A H40E 109.5 . . ?
C42A C40A H40F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C42A C41A H41D 109.5 . . ?
C42A C41A H41E 109.5 . . ?
C42A C41A H41F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C42A C39A H39D 109.5 . . ?
C42A C39A H39E 109.5 . . ?
C42A C39A H39F 109.5 . . ?
C43 C42A C40A 108.4(15) . . ?
C43 C42A C41A 112.5(16) . . ?
C43 C42A C39A 108.0(15) . . ?
C40A C42A C41A 113.7(19) . . ?
C40A C42A C39A 104.0(18) . . ?
C39A C42A C41A 109.8(18) . . ?

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 O1 C43 C42 176.1(14) . . . . ?
Ir1 O1 C43 C44 -2.5(16) . . . . ?
Ir1 O1 C43 C42A 177.6(10) . . . . ?
Ir1 O2 C45 C44 -2.3(18) . . . . ?
Ir1 O2 C45 C46 -177.7(7) . . . . ?
Ir1 N1 C15 C14 2.9(14) . . . . ?
Ir1 N1 C15 C16 -179.8(10) . . . . ?
Ir1 N1 C19 C18 176.4(10) . . . . ?
Ir1 N2 C34 C33 6.5(11) . . . . ?
Ir1 N2 C34 C35 178.7(8) . . . . ?
Ir1 N2 C38 C37 178.3(8) . . . . ?
Ir1 C2 C3 C4 -167.2(8) . . . . ?
Ir1 C20 C21 C22 20.4(14) . . . . ?
Ir1 C20 C21 C26 -165.1(8) . . . . ?
Ir1 C20 C33 C32 156.7(8) . . . . ?
Ir1 C20 C33 C34 -24.7(11) . . . . ?
F1 C18 C19 N1 -179.6(13) . . . . ?
F2 C37 C38 N2 -179.4(11) . . . . ?
O1 C43 C44 C45 0(2) . . . . ?
O1 C43 C42A C40A 74(2) . . . . ?
O1 C43 C42A C41A -159.7(14) . . . . ?
O1 C43 C42A C39A -38(2) . . . . ?
O2 C45 C46 C47 -171.8(11) . . . . ?
O2 C45 C46 C48 -50.2(14) . . . . ?
O2 C45 C46 C49 69.6(16) . . . . ?
N1 C15 C16 C17 1(2) . . . . ?
N2 C34 C35 C36 3.1(17) . . . . ?
C1 C2 C3 C4 4.8(15) . . . . ?
C1 C6 C7 C12 -0.8(14) . . . . ?
C1 C6 C7 C8 178.6(8) . . . . ?
C1 C14 C15 N1 30.2(16) . . . . ?
C1 C14 C15 C16 -147.0(13) . . . . ?
C2 C1 C6 C5 7.1(16) . . . . ?
C2 C1 C6 C7 -169.8(10) . . . . ?
C2 C1 C14 C13 167.6(10) . . . . ?
C2 C1 C14 C15 -21.5(16) . . . . ?
C2 C3 C4 C5 3.0(17) . . . . ?
C3 C4 C5 C6 -6.1(18) . . . . ?
C4 C5 C6 C1 1.2(17) . . . . ?
C4 C5 C6 C7 178.0(10) . . . . ?
C5 C6 C7 C12 -177.6(9) . . . . ?
C5 C6 C7 C8 1.9(14) . . . . ?
C6 C1 C2 Ir1 162.0(8) . . . . ?
C6 C1 C2 C3 -9.8(15) . . . . ?
C6 C1 C14 C13 -12.6(15) . . . . ?
C6 C1 C14 C15 158.2(10) . . . . ?
C6 C7 C12 C11 179.4(10) . . . . ?
C6 C7 C12 C13 -7.1(13) . . . . ?
C6 C7 C8 C9 -179.4(10) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C7 C12 C13 C14 4.8(16) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C13 C14 C1 5.2(17) . . . . ?
C12 C13 C14 C15 -166.2(11) . . . . ?
C11 C12 C13 C14 178.3(9) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C7 C12 C13 173.4(11) . . . . ?
C13 C12 C11 C10 -173.5(11) . . . . ?
C13 C14 C15 N1 -158.9(11) . . . . ?
C13 C14 C15 C16 23.8(17) . . . . ?
C14 C1 C2 Ir1 -18.3(13) . . . . ?
C14 C1 C2 C3 169.9(10) . . . . ?
C14 C1 C6 C5 -172.6(10) . . . . ?
C14 C1 C6 C7 10.5(15) . . . . ?
C14 C15 C16 C17 178.2(13) . . . . ?
C15 N1 C19 C18 -3.3(18) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 F1 -179.4(15) . . . . ?
C16 C17 C18 C19 -5(2) . . . . ?
C17 C18 C19 N1 6(2) . . . . ?
C19 N1 C15 C14 -177.4(10) . . . . ?
C19 N1 C15 C16 -0.1(16) . . . . ?
C20 C21 C22 C23 175.4(11) . . . . ?
C20 C21 C26 C25 -176.0(10) . . . . ?
C20 C21 C26 C27 4.0(14) . . . . ?
C20 C33 C34 N2 12.3(13) . . . . ?
C20 C33 C34 C35 -158.8(11) . . . . ?
C21 C20 C33 C32 -17.4(15) . . . . ?
C21 C20 C33 C34 161.2(9) . . . . ?
C21 C22 C23 C24 2.0(18) . . . . ?
C21 C26 C27 C28 170.8(8) . . . . ?
C21 C26 C27 C32 -5.3(12) . . . . ?
C22 C21 C26 C25 -1.4(14) . . . . ?
C22 C21 C26 C27 178.6(9) . . . . ?
C22 C23 C24 C25 -4(2) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C21 -0.5(18) . . . . ?
C24 C25 C26 C27 179.5(12) . . . . ?
C25 C26 C27 C28 -9.2(13) . . . . ?
C25 C26 C27 C32 174.8(9) . . . . ?
C26 C21 C22 C23 0.7(15) . . . . ?
C26 C27 C32 C31 176.1(9) . . . . ?
C26 C27 C32 C33 -4.8(12) . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C31 C32 C33 C20 -164.7(8) . . . . ?
C31 C32 C33 C34 16.8(14) . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C30 C31 C32 C33 -179.2(10) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 C26 -176.1(9) . . . . ?
C29 C28 C27 C32 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C27 C32 C33 179.2(10) . . . . ?
C27 C32 C33 C20 16.2(13) . . . . ?
C27 C32 C33 C34 -162.3(9) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C33 C34 N2 -169.2(9) . . . . ?
C32 C33 C34 C35 19.8(18) . . . . ?
C33 C20 C21 C22 -166.9(10) . . . . ?
C33 C20 C21 C26 7.6(15) . . . . ?
C33 C34 C35 C36 173.8(12) . . . . ?
C34 N2 C38 C37 -1.9(15) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
C35 C36 C37 F2 -178.6(12) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C36 C37 C38 N2 3.0(18) . . . . ?
C38 N2 C34 C33 -173.3(9) . . . . ?
C38 N2 C34 C35 -1.1(14) . . . . ?
C39 C42 C43 O1 -68(3) . . . . ?
C39 C42 C43 C44 110(3) . . . . ?
C40 C42 C43 O1 47(3) . . . . ?
C40 C42 C43 C44 -135(3) . . . . ?
C41 C42 C43 O1 175(3) . . . . ?
C41 C42 C43 C44 -7(4) . . . . ?
C42 C43 C44 C45 -178.4(19) . . . . ?
C43 C44 C45 O2 3(2) . . . . ?
C43 C44 C45 C46 177.9(11) . . . . ?
C44 C43 C42A C40A -106.3(19) . . . . ?
C44 C43 C42A C41A 20(2) . . . . ?
C44 C43 C42A C39A 141.7(18) . . . . ?
C44 C45 C46 C47 12.4(17) . . . . ?
C44 C45 C46 C48 134.0(13) . . . . ?
C44 C45 C46 C49 -106.3(17) . . . . ?
C42A C43 C44 C45 179.9(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 198 electrons were 
found in a volume of 1620Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[CH3CN] per Asymmetric Unit 
which account for 198 electrons 
per unit cell.
;
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 0.000 0.000 0.293 216.5 32.6 '1.5 CH3CN'
2 0.000 0.000 0.793 216.5 28.4 '1.5 CH3CN'
3 -0.044 0.234 0.196 18.5 0.3 ?
4 -0.054 0.378 0.529 18.5 0.3 ?
5 -0.054 0.568 0.029 18.5 0.0 ?
6 -0.044 0.721 0.696 18.5 0.0 ?
7 0.099 0.388 0.863 18.5 0.3 ?
8 0.099 0.711 0.363 18.5 0.0 ?
9 0.333 0.667 0.459 216.5 28.4 '1.5 CH3CN'
10 0.333 0.667 0.959 216.5 32.6 '1.5 CH3CN'
11 0.279 0.044 0.196 18.5 0.3 ?
12 0.279 0.234 0.696 18.5 0.0 ?
13 0.289 0.388 0.363 18.5 0.0 ?
14 0.289 0.901 0.863 18.5 0.3 ?
15 0.432 0.054 0.529 18.5 0.3 ?
16 0.432 0.378 0.029 18.5 0.0 ?
17 0.667 0.333 0.126 216.5 28.4 '1.5 CH3CN'
18 0.667 0.333 0.626 216.5 32.6 '1.5 CH3CN'
19 0.612 0.711 0.863 18.5 0.3 ?
20 0.612 0.901 0.363 18.5 0.0 ?
21 0.622 0.054 0.029 18.5 0.0 ?
22 0.622 0.568 0.529 18.5 0.3 ?
23 0.766 0.044 0.696 18.5 0.0 ?
24 0.766 0.721 0.196 18.5 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_61
_database_code_depnum_ccdc_archive 'CCDC 2254499'
loop_
_audit_author_name
_audit_author_address
'Liu Sen'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ir(phpyr-CF3)2tmd
_chemical_formula_moiety         '4(C51 H41 F6 Ir N2 O2), H2 O'
_chemical_formula_sum            'C204 H166 F24 Ir4 N8 O9'
_chemical_formula_weight         4098.24
_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 0.0033 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'
F F 0.0171 0.0103 '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'

_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.6136(13)
_cell_length_b                   21.0053(16)
_cell_length_c                   24.6615(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8606.2(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.453
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    3.173
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4084
_exptl_crystal_size_max          0.15
_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  0.0668
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.651
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5431
_reflns_number_total             7567
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         7567
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.098
_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)+(0.0442P)²+4.4428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C20-F1 \\sim C20-F2 \\sim C20-F3
 with sigma of 0.02
 C20-F2A \\sim C20-F3A \\sim C20-F1A
 with sigma of 0.02
 C40-F4 \\sim C40-F5 \\sim C40-F6
 with sigma of 0.02
 C40-F5A \\sim C40-F4A \\sim C40-F6A
 with sigma of 0.02
 C49-C48 \\sim C49A-C48A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 C51A-C49A \\sim C51-C49
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C51-C48 \\sim C51A-C48A
 with sigma of 0.02
 C50A-C48A \\sim C50-C48
 with sigma of 0.02
 C49-C47 \\sim C49A-C47
 with sigma of 0.02
 C50-C47 \\sim C50A-C47
 with sigma of 0.02
 C51-C47 \\sim C51A-C47
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F4 \\sim F5 \\sim F6 \\sim C40 \\sim F5A \\sim F4A \\sim F6A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
F1 \\sim F2 \\sim F3 \\sim C20 \\sim F2A \\sim F3A \\sim F1A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C44 \\sim C41 \\sim C42 \\sim C43: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C51A \\sim C48A \\sim C49A \\sim C50A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C48 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 F4A, F5A, F6A, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F2A, F3A, F1A, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5, F4, F6, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C50, C51, C48, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49A, C50A, C51A, C48A, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F2A)=Sof(F3A)=Sof(F1A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F5A)=Sof(F4A)=Sof(F6A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=
 Sof(H51F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C48A)=1-FVAR(3)
 Sof(C48)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(3)
 Fixed Sof: O3(0.25) H3A(0.25) H3B(0.25)
6.a Free rotating group:
 O3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29),
  C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C39(H39), C46(H46)
6.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C50A(H50D,H50E,H50F),
 C51A(H51D,H51E,H51F), C49A(H49D,H49E,H49F)
;
_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 0.74635(2) 0.40725(2) 0.37758(2) 0.03480(8) Uani 1 1 d . . . . .
F1 F 0.8485(5) 0.3102(4) 0.1346(3) 0.104(2) Uani 0.587(8) 1 d D U P A 1
F2 F 0.7294(6) 0.3403(4) 0.1545(4) 0.107(2) Uani 0.587(8) 1 d D U P A 1
F3 F 0.7767(7) 0.2582(4) 0.1918(3) 0.106(2) Uani 0.587(8) 1 d D U P A 1
F4 F 0.7230(7) 0.2650(4) 0.5673(3) 0.103(2) Uani 0.545(6) 1 d D U P B 1
F5 F 0.6544(5) 0.3180(4) 0.6253(3) 0.098(2) Uani 0.545(6) 1 d D U P B 1
F6 F 0.7723(5) 0.3471(4) 0.6035(4) 0.099(2) Uani 0.545(6) 1 d D U P B 1
O1 O 0.66529(16) 0.33276(13) 0.35589(12) 0.0466(7) Uani 1 1 d . . . . .
O2 O 0.82912(15) 0.33504(13) 0.39992(12) 0.0468(7) Uani 1 1 d . . . . .
N1 N 0.80669(18) 0.40200(14) 0.30694(12) 0.0385(7) Uani 1 1 d . . . . .
N2 N 0.68795(17) 0.40281(14) 0.44878(11) 0.0377(7) Uani 1 1 d . . . . .
C1 C 0.8354(2) 0.46859(18) 0.39228(15) 0.0386(9) Uani 1 1 d . . . . .
C2 C 0.8427(2) 0.51742(18) 0.43353(14) 0.0438(9) Uani 1 1 d . . . . .
C3 C 0.7738(3) 0.5403(2) 0.46022(16) 0.0550(11) Uani 1 1 d . . . . .
H3 H 0.723917 0.521917 0.453257 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7796(4) 0.5897(2) 0.4965(2) 0.0694(14) Uani 1 1 d . . . . .
H4 H 0.733244 0.604967 0.513204 0.083 Uiso 1 1 calc R U . . .
C5 C 0.8529(4) 0.6171(2) 0.5087(2) 0.0825(17) Uani 1 1 d . . . . .
H5 H 0.856105 0.650431 0.533368 0.099 Uiso 1 1 calc R U . . .
C6 C 0.9204(3) 0.5946(2) 0.4841(2) 0.0713(14) Uani 1 1 d . . . . .
H6 H 0.969931 0.612115 0.493473 0.086 Uiso 1 1 calc R U . . .
C7 C 0.9180(3) 0.5457(2) 0.44478(16) 0.0523(11) Uani 1 1 d . . . . .
C8 C 0.9895(2) 0.5241(2) 0.41721(17) 0.0537(11) Uani 1 1 d . . . . .
C9 C 1.0674(3) 0.5450(2) 0.4315(2) 0.0749(15) Uani 1 1 d . . . . .
H9 H 1.073139 0.576050 0.458100 0.090 Uiso 1 1 calc R U . . .
C10 C 1.1345(3) 0.5207(3) 0.4071(2) 0.0830(17) Uani 1 1 d . . . . .
H10 H 1.185098 0.535465 0.417252 0.100 Uiso 1 1 calc R U . . .
C11 C 1.1283(3) 0.4758(3) 0.3685(2) 0.0775(17) Uani 1 1 d . . . . .
H11 H 1.174546 0.459450 0.352389 0.093 Uiso 1 1 calc R U . . .
C12 C 1.0547(3) 0.4542(2) 0.35288(19) 0.0609(12) Uani 1 1 d . . . . .
H12 H 1.051725 0.421838 0.327193 0.073 Uiso 1 1 calc R U . . .
C13 C 0.9826(3) 0.4792(2) 0.37446(15) 0.0484(11) Uani 1 1 d . . . . .
C14 C 0.9028(2) 0.45757(19) 0.35903(16) 0.0430(9) Uani 1 1 d . . . . .
C15 C 0.8847(2) 0.42365(18) 0.30928(15) 0.0427(9) Uani 1 1 d . . . . .
C16 C 0.9324(3) 0.4147(2) 0.26356(17) 0.0558(12) Uani 1 1 d . . . . .
H16 H 0.984012 0.431795 0.262715 0.067 Uiso 1 1 calc R U . . .
C17 C 0.9046(3) 0.3811(2) 0.21978(17) 0.0649(13) Uani 1 1 d . . . . .
H17 H 0.937718 0.374705 0.189860 0.078 Uiso 1 1 calc R U . . .
C18 C 0.8274(3) 0.3569(2) 0.22020(17) 0.0557(11) Uani 1 1 d . . . . .
C19 C 0.7797(3) 0.3706(2) 0.26340(16) 0.0485(10) Uani 1 1 d . . . . .
H19 H 0.726231 0.357621 0.262679 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7952(4) 0.3160(3) 0.1756(2) 0.0873(14) Uani 1 1 d D U . . .
C21 C 0.6553(2) 0.46663(18) 0.36263(15) 0.0379(9) Uani 1 1 d . . . . .
C22 C 0.6460(2) 0.51312(18) 0.31927(13) 0.0398(9) Uani 1 1 d . . . . .
C23 C 0.7135(3) 0.53484(19) 0.29017(16) 0.0499(10) Uani 1 1 d . . . . .
H23 H 0.763902 0.517579 0.297540 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7063(3) 0.5810(2) 0.25116(18) 0.0628(13) Uani 1 1 d . . . . .
H24 H 0.751860 0.596059 0.233401 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6311(3) 0.6052(2) 0.23819(19) 0.0706(14) Uani 1 1 d . . . . .
H25 H 0.625869 0.635261 0.210727 0.085 Uiso 1 1 calc R U . . .
C26 C 0.5648(3) 0.5849(2) 0.26577(18) 0.0606(12) Uani 1 1 d . . . . .
H26 H 0.514665 0.601332 0.256473 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5697(2) 0.53970(19) 0.30792(15) 0.0466(10) Uani 1 1 d . . . . .
C28 C 0.4995(2) 0.51979(19) 0.33837(16) 0.0471(10) Uani 1 1 d . . . . .
C29 C 0.4208(3) 0.5378(2) 0.32390(17) 0.0609(12) Uani 1 1 d . . . . .
H29 H 0.413793 0.565798 0.295061 0.073 Uiso 1 1 calc R U . . .
C30 C 0.3546(3) 0.5159(3) 0.3504(2) 0.0693(14) Uani 1 1 d . . . . .
H30 H 0.303540 0.529790 0.340467 0.083 Uiso 1 1 calc R U . . .
C31 C 0.3638(3) 0.4734(3) 0.39183(19) 0.0649(13) Uani 1 1 d . . . . .
H31 H 0.318636 0.457410 0.409456 0.078 Uiso 1 1 calc R U . . .
C32 C 0.4391(2) 0.4541(2) 0.40768(16) 0.0543(11) Uani 1 1 d . . . . .
H32 H 0.443749 0.424395 0.435484 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5095(2) 0.4777(2) 0.38325(14) 0.0431(10) Uani 1 1 d . . . . .
C34 C 0.5899(2) 0.45731(19) 0.39767(15) 0.0400(9) Uani 1 1 d . . . . .
C35 C 0.6109(2) 0.42509(18) 0.44846(15) 0.0407(9) Uani 1 1 d . . . . .
C36 C 0.5663(2) 0.4202(2) 0.49589(16) 0.0517(11) Uani 1 1 d . . . . .
H36 H 0.515224 0.438291 0.497605 0.062 Uiso 1 1 calc R U . . .
C37 C 0.5969(3) 0.3887(2) 0.54052(17) 0.0595(12) Uani 1 1 d . . . . .
H37 H 0.566357 0.385145 0.571994 0.071 Uiso 1 1 calc R U . . .
C38 C 0.6732(3) 0.3626(2) 0.53813(16) 0.0511(10) Uani 1 1 d . . . . .
C39 C 0.7177(3) 0.37232(19) 0.49235(16) 0.0460(10) Uani 1 1 d . . . . .
H39 H 0.770345 0.357370 0.491246 0.055 Uiso 1 1 calc R U . . .
C40 C 0.7067(3) 0.3228(3) 0.5829(2) 0.0746(13) Uani 1 1 d D U . . .
C41 C 0.5403(3) 0.2457(3) 0.3840(3) 0.101(2) Uani 1 1 d . U . . .
H41A H 0.530753 0.290722 0.386368 0.152 Uiso 1 1 calc R U . . .
H41B H 0.556975 0.229955 0.418769 0.152 Uiso 1 1 calc R U . . .
H41C H 0.491648 0.224603 0.373126 0.152 Uiso 1 1 calc R U . . .
C42 C 0.5764(3) 0.2544(3) 0.2871(2) 0.105(2) Uani 1 1 d . U . . .
H42A H 0.528121 0.231735 0.277941 0.157 Uiso 1 1 calc R U . . .
H42B H 0.617065 0.245873 0.260459 0.157 Uiso 1 1 calc R U . . .
H42C H 0.565359 0.299288 0.287985 0.157 Uiso 1 1 calc R U . . .
C43 C 0.6235(3) 0.1616(2) 0.3401(3) 0.0879(17) Uani 1 1 d . U . . .
H43A H 0.647811 0.148237 0.373518 0.132 Uiso 1 1 calc R U . . .
H43B H 0.659558 0.153002 0.310575 0.132 Uiso 1 1 calc R U . . .
H43C H 0.574129 0.138665 0.334652 0.132 Uiso 1 1 calc R U . . .
C44 C 0.6058(3) 0.2329(2) 0.3425(2) 0.0683(13) Uani 1 1 d . U . . .
C45 C 0.6781(2) 0.2740(2) 0.35816(17) 0.0470(10) Uani 1 1 d . . . . .
C46 C 0.75122(19) 0.2467(3) 0.37349(15) 0.0591(15) Uani 1 1 d . . . . .
H46 H 0.753583 0.202607 0.370787 0.071 Uiso 1 1 calc R U . . .
C47 C 0.8209(2) 0.2758(2) 0.39215(17) 0.0494(10) Uani 1 1 d D . . . .
F2A F 0.8064(9) 0.3393(5) 0.1265(4) 0.104(3) Uani 0.413(8) 1 d D U P A 2
F3A F 0.7152(6) 0.3088(7) 0.1763(5) 0.100(2) Uani 0.413(8) 1 d D U P A 2
F1A F 0.8249(8) 0.2581(5) 0.1779(5) 0.107(2) Uani 0.413(8) 1 d D U P A 2
F5A F 0.6731(6) 0.2667(4) 0.5844(4) 0.096(2) Uani 0.455(6) 1 d D U P B 2
F4A F 0.7860(5) 0.3108(6) 0.5775(4) 0.098(2) Uani 0.455(6) 1 d D U P B 2
F6A F 0.7024(8) 0.3483(4) 0.6302(3) 0.100(2) Uani 0.455(6) 1 d D U P B 2
C48 C 0.8947(11) 0.2369(7) 0.4082(6) 0.074(4) Uani 0.491(19) 1 d D U P C 1
C49 C 0.8879(10) 0.1665(5) 0.3922(7) 0.085(4) Uani 0.491(19) 1 d D U P C 1
H49A H 0.838062 0.149466 0.405595 0.127 Uiso 0.491(19) 1 calc R U P C 1
H49B H 0.932045 0.143188 0.407509 0.127 Uiso 0.491(19) 1 calc R U P C 1
H49C H 0.889194 0.162767 0.353385 0.127 Uiso 0.491(19) 1 calc R U P C 1
C51 C 0.9054(10) 0.2428(8) 0.4694(5) 0.090(4) Uani 0.491(19) 1 d D U P C 1
H51A H 0.908049 0.287000 0.479220 0.135 Uiso 0.491(19) 1 calc R U P C 1
H51B H 0.954303 0.221957 0.480097 0.135 Uiso 0.491(19) 1 calc R U P C 1
H51C H 0.860593 0.223225 0.487472 0.135 Uiso 0.491(19) 1 calc R U P C 1
C50 C 0.9675(7) 0.2676(8) 0.3811(9) 0.099(5) Uani 0.491(19) 1 d D U P C 1
H50A H 0.960617 0.266771 0.342450 0.149 Uiso 0.491(19) 1 calc R U P C 1
H50B H 1.015223 0.244349 0.390646 0.149 Uiso 0.491(19) 1 calc R U P C 1
H50C H 0.972529 0.310842 0.393120 0.149 Uiso 0.491(19) 1 calc R U P C 1
O3 O 0.7489(4) 0.5924(4) 0.3698(3) 0.0138(18) Uani 0.25 1 d G U P . .
H3A H 0.698215 0.593872 0.373772 0.021 Uiso 0.25 1 d G U P . .
H3B H 0.760377 0.590694 0.336323 0.021 Uiso 0.25 1 d G U P . .
C50A C 0.9503(7) 0.2409(8) 0.3527(6) 0.091(4) Uani 0.509(19) 1 d D U P C 2
H50D H 0.923917 0.219515 0.323205 0.137 Uiso 0.509(19) 1 calc R U P C 2
H50E H 1.001353 0.221053 0.359507 0.137 Uiso 0.509(19) 1 calc R U P C 2
H50F H 0.958469 0.284788 0.343407 0.137 Uiso 0.509(19) 1 calc R U P C 2
C51A C 0.9442(10) 0.2663(7) 0.4500(7) 0.094(4) Uani 0.509(19) 1 d D U P C 2
H51D H 0.952420 0.310693 0.442698 0.142 Uiso 0.509(19) 1 calc R U P C 2
H51E H 0.995450 0.245484 0.453455 0.142 Uiso 0.509(19) 1 calc R U P C 2
H51F H 0.914510 0.261529 0.483135 0.142 Uiso 0.509(19) 1 calc R U P C 2
C49A C 0.8785(8) 0.1667(5) 0.4173(8) 0.094(4) Uani 0.509(19) 1 d D U P C 2
H49D H 0.856489 0.164071 0.453226 0.141 Uiso 0.509(19) 1 calc R U P C 2
H49E H 0.927007 0.141996 0.415403 0.141 Uiso 0.509(19) 1 calc R U P C 2
H49F H 0.840122 0.150531 0.391694 0.141 Uiso 0.509(19) 1 calc R U P C 2
C48A C 0.8975(11) 0.2365(7) 0.4039(6) 0.074(4) Uani 0.509(19) 1 d D U 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 O1 2.133(3) . y
Ir1 O2 2.120(3) . y
Ir1 N1 2.013(3) . y
Ir1 N2 2.008(3) . y
Ir1 C1 1.995(4) . y
Ir1 C21 1.995(4) . y
F1 C20 1.349(8) . ?
F2 C20 1.314(9) . ?
F3 C20 1.314(9) . ?
F4 C40 1.301(8) . ?
F5 C40 1.363(8) . ?
F6 C40 1.307(8) . ?
O1 C45 1.253(4) . ?
O2 C47 1.267(5) . ?
N1 C15 1.374(5) . ?
N1 C19 1.337(5) . ?
N2 C35 1.363(5) . ?
N2 C39 1.345(5) . ?
C1 C2 1.450(5) . ?
C1 C14 1.407(5) . ?
C2 C3 1.406(5) . ?
C2 C7 1.412(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.414(6) . ?
C7 C8 1.441(6) . ?
C8 C9 1.411(6) . ?
C8 C13 1.419(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.344(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.412(6) . ?
C13 C14 1.452(6) . ?
C14 C15 1.450(5) . ?
C15 C16 1.391(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(6) . ?
C18 C19 1.358(6) . ?
C18 C20 1.495(7) . ?
C19 H19 0.9300 . ?
C20 F2A 1.319(10) . ?
C20 F3A 1.337(11) . ?
C20 F1A 1.313(10) . ?
C21 C22 1.456(5) . ?
C21 C34 1.402(5) . ?
C22 C23 1.408(5) . ?
C22 C27 1.413(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.410(5) . ?
C27 C28 1.449(5) . ?
C28 C29 1.407(5) . ?
C28 C33 1.427(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.360(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.406(5) . ?
C33 C34 1.447(5) . ?
C34 C35 1.466(5) . ?
C35 C36 1.389(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(6) . ?
C38 C39 1.365(6) . ?
C38 C40 1.492(6) . ?
C39 H39 0.9300 . ?
C40 F5A 1.305(9) . ?
C40 F4A 1.349(9) . ?
C40 F6A 1.286(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C44 1.519(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C44 1.520(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.528(6) . ?
C44 C45 1.528(5) . ?
C45 C46 1.396(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.388(5) . ?
C47 C48 1.52(2) . ?
C47 C48A 1.54(2) . ?
C48 C49 1.535(13) . ?
C48 C51 1.525(13) . ?
C48 C50 1.525(15) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O3 H3A 0.8484 . ?
O3 H3B 0.8491 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C50A C48A 1.540(14) . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C51A C48A 1.512(14) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C49A C48A 1.535(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ir1 O1 87.13(11) . . y
N1 Ir1 O1 93.29(12) . . y
N1 Ir1 O2 82.11(12) . . y
N2 Ir1 O1 83.11(11) . . y
N2 Ir1 O2 93.03(12) . . y
N2 Ir1 N1 174.11(12) . . y
C1 Ir1 O1 171.01(13) . . y
C1 Ir1 O2 86.21(13) . . y
C1 Ir1 N1 79.83(14) . . y
C1 Ir1 N2 103.26(14) . . y
C21 Ir1 O1 86.20(13) . . y
C21 Ir1 O2 170.80(13) . . y
C21 Ir1 N1 104.59(13) . . y
C21 Ir1 N2 79.89(13) . . y
C21 Ir1 C1 101.06(17) . . y
C45 O1 Ir1 127.2(3) . . ?
C47 O2 Ir1 126.4(3) . . ?
C15 N1 Ir1 114.5(2) . . ?
C19 N1 Ir1 123.7(3) . . ?
C19 N1 C15 120.8(3) . . ?
C35 N2 Ir1 115.6(2) . . ?
C39 N2 Ir1 122.9(3) . . ?
C39 N2 C35 120.9(3) . . ?
C2 C1 Ir1 130.3(3) . . ?
C14 C1 Ir1 112.2(3) . . ?
C14 C1 C2 117.3(3) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 C7 119.1(4) . . ?
C7 C2 C1 120.6(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.3(5) . . ?
C7 C6 H6 118.8 . . ?
C2 C7 C6 117.8(4) . . ?
C2 C7 C8 120.3(4) . . ?
C6 C7 C8 121.9(4) . . ?
C9 C8 C7 122.7(4) . . ?
C9 C8 C13 117.8(4) . . ?
C13 C8 C7 119.5(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(5) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.1(5) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C14 118.4(4) . . ?
C12 C13 C8 117.3(4) . . ?
C12 C13 C14 124.0(4) . . ?
C1 C14 C13 121.5(4) . . ?
C1 C14 C15 114.1(3) . . ?
C15 C14 C13 124.4(4) . . ?
N1 C15 C14 113.2(3) . . ?
N1 C15 C16 117.3(3) . . ?
C16 C15 C14 129.3(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C20 122.6(4) . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 C20 119.4(4) . . ?
N1 C19 C18 122.6(4) . . ?
N1 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
F1 C20 C18 111.6(5) . . ?
F2 C20 F1 106.6(7) . . ?
F2 C20 C18 111.4(6) . . ?
F3 C20 F1 107.4(7) . . ?
F3 C20 F2 106.6(7) . . ?
F3 C20 C18 112.9(6) . . ?
F2A C20 C18 114.4(6) . . ?
F2A C20 F3A 101.1(8) . . ?
F3A C20 C18 114.2(6) . . ?
F1A C20 C18 111.4(7) . . ?
F1A C20 F2A 109.3(8) . . ?
F1A C20 F3A 105.6(8) . . ?
C22 C21 Ir1 129.5(3) . . ?
C34 C21 Ir1 112.7(3) . . ?
C34 C21 C22 117.6(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 C27 119.1(4) . . ?
C27 C22 C21 120.4(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.1(4) . . ?
C27 C26 H26 118.9 . . ?
C22 C27 C28 120.3(3) . . ?
C26 C27 C22 117.7(4) . . ?
C26 C27 C28 122.0(4) . . ?
C29 C28 C27 122.6(4) . . ?
C29 C28 C33 118.2(4) . . ?
C33 C28 C27 119.2(3) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 C28 122.6(4) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.1(4) . . ?
C33 C32 H32 118.9 . . ?
C28 C33 C34 118.8(3) . . ?
C32 C33 C28 117.0(3) . . ?
C32 C33 C34 123.9(4) . . ?
C21 C34 C33 121.5(3) . . ?
C21 C34 C35 114.0(3) . . ?
C33 C34 C35 124.5(3) . . ?
N2 C35 C34 112.8(3) . . ?
N2 C35 C36 118.1(3) . . ?
C36 C35 C34 128.8(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C40 122.2(4) . . ?
C39 C38 C37 118.2(4) . . ?
C39 C38 C40 119.6(4) . . ?
N2 C39 C38 122.2(4) . . ?
N2 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
F4 C40 F5 106.9(7) . . ?
F4 C40 F6 107.8(7) . . ?
F4 C40 C38 112.4(5) . . ?
F5 C40 C38 111.7(5) . . ?
F6 C40 F5 105.2(7) . . ?
F6 C40 C38 112.4(5) . . ?
F5A C40 C38 111.5(6) . . ?
F5A C40 F4A 104.6(7) . . ?
F4A C40 C38 113.3(5) . . ?
F6A C40 C38 114.6(6) . . ?
F6A C40 F5A 109.1(7) . . ?
F6A C40 F4A 102.9(8) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C41 C44 C42 108.8(5) . . ?
C41 C44 C43 109.7(5) . . ?
C41 C44 C45 107.0(4) . . ?
C42 C44 C43 108.5(5) . . ?
C42 C44 C45 108.2(4) . . ?
C45 C44 C43 114.4(4) . . ?
O1 C45 C44 114.3(4) . . ?
O1 C45 C46 124.3(4) . . ?
C46 C45 C44 121.3(4) . . ?
C45 C46 H46 115.3 . . ?
C47 C46 C45 129.5(5) . . ?
C47 C46 H46 115.3 . . ?
O2 C47 C46 124.9(4) . . ?
O2 C47 C48 113.6(6) . . ?
O2 C47 C48A 114.1(6) . . ?
C46 C47 C48 121.4(6) . . ?
C46 C47 C48A 121.0(6) . . ?
C47 C48 C49 113.0(11) . . ?
C47 C48 C51 107.9(11) . . ?
C47 C48 C50 107.3(10) . . ?
C51 C48 C49 110.0(11) . . ?
C51 C48 C50 107.9(11) . . ?
C50 C48 C49 110.6(12) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H3A O3 H3B 109.6 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C48A C50A H50D 109.5 . . ?
C48A C50A H50E 109.5 . . ?
C48A C50A H50F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C48A C51A H51D 109.5 . . ?
C48A C51A H51E 109.5 . . ?
C48A C51A H51F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
C50A C48A C47 106.5(10) . . ?
C51A C48A C47 110.1(10) . . ?
C51A C48A C50A 107.5(11) . . ?
C51A C48A C49A 109.8(12) . . ?
C49A C48A C47 112.4(11) . . ?
C49A C48A C50A 110.6(11) . . ?

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 O1 C45 C44 176.9(3) . . . . ?
Ir1 O1 C45 C46 -3.1(6) . . . . ?
Ir1 O2 C47 C46 -8.5(6) . . . . ?
Ir1 O2 C47 C48 174.6(6) . . . . ?
Ir1 O2 C47 C48A 169.9(6) . . . . ?
Ir1 N1 C15 C14 -11.7(4) . . . . ?
Ir1 N1 C15 C16 172.9(3) . . . . ?
Ir1 N1 C19 C18 -166.6(3) . . . . ?
Ir1 N2 C35 C34 -9.0(4) . . . . ?
Ir1 N2 C35 C36 176.8(3) . . . . ?
Ir1 N2 C39 C38 -171.3(3) . . . . ?
Ir1 C1 C2 C3 -19.2(6) . . . . ?
Ir1 C1 C2 C7 165.2(3) . . . . ?
Ir1 C1 C14 C13 -157.5(3) . . . . ?
Ir1 C1 C14 C15 22.7(4) . . . . ?
Ir1 C21 C22 C23 -19.0(5) . . . . ?
Ir1 C21 C22 C27 164.7(3) . . . . ?
Ir1 C21 C34 C33 -157.8(3) . . . . ?
Ir1 C21 C34 C35 21.5(4) . . . . ?
O1 C45 C46 C47 4.6(7) . . . . ?
O2 C47 C48 C49 -173.0(10) . . . . ?
O2 C47 C48 C51 65.2(12) . . . . ?
O2 C47 C48 C50 -50.8(12) . . . . ?
O2 C47 C48A C50A -82.7(11) . . . . ?
O2 C47 C48A C51A 33.5(13) . . . . ?
O2 C47 C48A C49A 156.1(10) . . . . ?
N1 C15 C16 C17 -5.1(6) . . . . ?
N2 C35 C36 C37 -5.5(6) . . . . ?
C1 C2 C3 C4 -175.3(4) . . . . ?
C1 C2 C7 C6 177.7(4) . . . . ?
C1 C2 C7 C8 -3.1(6) . . . . ?
C1 C14 C15 N1 -7.3(5) . . . . ?
C1 C14 C15 C16 167.5(4) . . . . ?
C2 C1 C14 C13 17.8(6) . . . . ?
C2 C1 C14 C15 -162.0(3) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C2 C7 C8 C9 -172.0(4) . . . . ?
C2 C7 C8 C13 6.9(6) . . . . ?
C3 C2 C7 C6 2.1(6) . . . . ?
C3 C2 C7 C8 -178.7(4) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C4 C5 C6 C7 2.5(8) . . . . ?
C5 C6 C7 C2 -3.6(7) . . . . ?
C5 C6 C7 C8 177.2(5) . . . . ?
C6 C7 C8 C9 7.1(7) . . . . ?
C6 C7 C8 C13 -174.0(4) . . . . ?
C7 C2 C3 C4 0.3(6) . . . . ?
C7 C8 C9 C10 175.7(5) . . . . ?
C7 C8 C13 C12 -173.0(4) . . . . ?
C7 C8 C13 C14 1.5(6) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C8 C13 C14 C1 -14.2(6) . . . . ?
C8 C13 C14 C15 165.5(4) . . . . ?
C9 C8 C13 C12 6.0(6) . . . . ?
C9 C8 C13 C14 -179.6(4) . . . . ?
C9 C10 C11 C12 0.5(9) . . . . ?
C10 C11 C12 C13 2.6(8) . . . . ?
C11 C12 C13 C8 -5.8(7) . . . . ?
C11 C12 C13 C14 -180.0(4) . . . . ?
C12 C13 C14 C1 159.8(4) . . . . ?
C12 C13 C14 C15 -20.4(7) . . . . ?
C13 C8 C9 C10 -3.2(7) . . . . ?
C13 C14 C15 N1 172.9(4) . . . . ?
C13 C14 C15 C16 -12.3(7) . . . . ?
C14 C1 C2 C3 166.5(4) . . . . ?
C14 C1 C2 C7 -9.1(5) . . . . ?
C14 C15 C16 C17 -179.7(4) . . . . ?
C15 N1 C19 C18 1.8(6) . . . . ?
C15 C16 C17 C18 1.5(7) . . . . ?
C16 C17 C18 C19 3.7(7) . . . . ?
C16 C17 C18 C20 -175.6(5) . . . . ?
C17 C18 C19 N1 -5.5(7) . . . . ?
C17 C18 C20 F1 -4.3(9) . . . . ?
C17 C18 C20 F2 -123.3(8) . . . . ?
C17 C18 C20 F3 116.8(8) . . . . ?
C17 C18 C20 F2A -49.7(11) . . . . ?
C17 C18 C20 F3A -165.6(9) . . . . ?
C17 C18 C20 F1A 74.9(9) . . . . ?
C19 N1 C15 C14 179.0(3) . . . . ?
C19 N1 C15 C16 3.5(6) . . . . ?
C19 C18 C20 F1 176.4(7) . . . . ?
C19 C18 C20 F2 57.4(9) . . . . ?
C19 C18 C20 F3 -62.5(9) . . . . ?
C19 C18 C20 F2A 131.0(9) . . . . ?
C19 C18 C20 F3A 15.2(10) . . . . ?
C19 C18 C20 F1A -104.4(9) . . . . ?
C20 C18 C19 N1 173.9(4) . . . . ?
C21 C22 C23 C24 -176.6(4) . . . . ?
C21 C22 C27 C26 179.4(4) . . . . ?
C21 C22 C27 C28 -1.6(6) . . . . ?
C21 C34 C35 N2 -8.2(5) . . . . ?
C21 C34 C35 C36 165.2(4) . . . . ?
C22 C21 C34 C33 17.8(6) . . . . ?
C22 C21 C34 C35 -162.9(3) . . . . ?
C22 C23 C24 C25 -2.7(7) . . . . ?
C22 C27 C28 C29 -170.9(4) . . . . ?
C22 C27 C28 C33 5.9(6) . . . . ?
C23 C22 C27 C26 3.0(6) . . . . ?
C23 C22 C27 C28 -178.0(4) . . . . ?
C23 C24 C25 C26 2.6(7) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C25 C26 C27 C22 -3.2(7) . . . . ?
C25 C26 C27 C28 177.9(4) . . . . ?
C26 C27 C28 C29 8.1(6) . . . . ?
C26 C27 C28 C33 -175.2(4) . . . . ?
C27 C22 C23 C24 -0.2(6) . . . . ?
C27 C28 C29 C30 175.8(4) . . . . ?
C27 C28 C33 C32 -173.0(4) . . . . ?
C27 C28 C33 C34 1.4(6) . . . . ?
C28 C29 C30 C31 -1.9(8) . . . . ?
C28 C33 C34 C21 -13.6(6) . . . . ?
C28 C33 C34 C35 167.2(4) . . . . ?
C29 C28 C33 C32 3.9(6) . . . . ?
C29 C28 C33 C34 178.3(4) . . . . ?
C29 C30 C31 C32 1.7(9) . . . . ?
C30 C31 C32 C33 1.3(8) . . . . ?
C31 C32 C33 C28 -4.1(6) . . . . ?
C31 C32 C33 C34 -178.3(4) . . . . ?
C32 C33 C34 C21 160.4(4) . . . . ?
C32 C33 C34 C35 -18.8(6) . . . . ?
C33 C28 C29 C30 -1.0(7) . . . . ?
C33 C34 C35 N2 171.1(4) . . . . ?
C33 C34 C35 C36 -15.5(7) . . . . ?
C34 C21 C22 C23 166.3(4) . . . . ?
C34 C21 C22 C27 -10.1(5) . . . . ?
C34 C35 C36 C37 -178.6(4) . . . . ?
C35 N2 C39 C38 -0.5(6) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C36 C37 C38 C39 3.9(7) . . . . ?
C36 C37 C38 C40 -174.1(4) . . . . ?
C37 C38 C39 N2 -4.2(6) . . . . ?
C37 C38 C40 F4 118.2(8) . . . . ?
C37 C38 C40 F5 -1.9(9) . . . . ?
C37 C38 C40 F6 -119.9(8) . . . . ?
C37 C38 C40 F5A 73.0(9) . . . . ?
C37 C38 C40 F4A -169.3(8) . . . . ?
C37 C38 C40 F6A -51.6(9) . . . . ?
C39 N2 C35 C34 179.5(3) . . . . ?
C39 N2 C35 C36 5.3(6) . . . . ?
C39 C38 C40 F4 -59.8(8) . . . . ?
C39 C38 C40 F5 -179.9(6) . . . . ?
C39 C38 C40 F6 62.1(9) . . . . ?
C39 C38 C40 F5A -105.0(8) . . . . ?
C39 C38 C40 F4A 12.7(9) . . . . ?
C39 C38 C40 F6A 130.4(8) . . . . ?
C40 C38 C39 N2 173.9(4) . . . . ?
C41 C44 C45 O1 -63.7(5) . . . . ?
C41 C44 C45 C46 116.3(5) . . . . ?
C42 C44 C45 O1 53.4(6) . . . . ?
C42 C44 C45 C46 -126.6(5) . . . . ?
C43 C44 C45 O1 174.5(4) . . . . ?
C43 C44 C45 C46 -5.5(7) . . . . ?
C44 C45 C46 C47 -175.4(5) . . . . ?
C45 C46 C47 O2 1.8(7) . . . . ?
C45 C46 C47 C48 178.5(7) . . . . ?
C45 C46 C47 C48A -176.4(7) . . . . ?
C46 C47 C48 C49 10.0(14) . . . . ?
C46 C47 C48 C51 -111.8(11) . . . . ?
C46 C47 C48 C50 132.2(11) . . . . ?
C46 C47 C48A C50A 95.8(11) . . . . ?
C46 C47 C48A C51A -148.0(10) . . . . ?
C46 C47 C48A C49A -25.4(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
