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

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

data_fro5551
_database_code_depnum_ccdc_archive 'CCDC 1531086'
_audit_update_record             
;
2019-02-07 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H41 F4 Ir N6 O4 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         982.06

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   30.6832(7)
_cell_length_b                   17.0543(3)
_cell_length_c                   17.4993(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.576(2)
_cell_angle_gamma                90
_cell_volume                     9054.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15576
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      25.00
_cell_measurement_temperature    223.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3920

_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      223.(2)

_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Montel mirror'

_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            26963
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_theta_min         4.11
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_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.

Compound crystallized with two molecules in the asymmetric unit. 
Both molecules present disordered groups (one containts the SO4
group and the second molecule containts the [CH2]12SO4 group).
Several restraints (SADI, SAME, ISOR and SIMU) were used in 
order to improve refinement stability. 

Four badly disordered acetonitrile molecules were found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18.) was therefore used to
remove mathematically the effect of the solvent. 
The quoted formula and derived parameters are not included the squeezed
solvent molecules.
;

_reflns_number_total             15576
_reflns_number_gt                11811
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1387
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.115
_refine_ls_number_reflns         15576
_refine_ls_number_parameters     1227
_refine_ls_number_restraints     686
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+61.8354P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_computing_data_collection       
;
Collect (Nonius B.V., 1998)
;
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1A 1.11941(2) 0.51172(2) 2.19243(2) 0.04918(11) Uani d . . . 1.0 . .
N N11A 1.1725(2) 0.5933(5) 2.1820(4) 0.057(2) Uani d . . . 1.0 . .
C C12A 1.1871(3) 0.6491(6) 2.2337(6) 0.068(3) Uani d . . . 1.0 . .
H H12A 1.1748 0.6525 2.2796 0.082 Uiso calc U . R 1.0 . .
C C13A 1.2197(4) 0.7020(7) 2.2216(7) 0.077(3) Uani d . . . 1.0 . .
H H13A 1.2291 0.7416 2.2576 0.093 Uiso calc U . R 1.0 . .
C C14A 1.2378(4) 0.6938(8) 2.1538(8) 0.084(4) Uani d . . . 1.0 . .
H H14A 1.2604 0.728 2.1441 0.101 Uiso calc U . R 1.0 . .
C C15A 1.2238(3) 0.6381(8) 2.1021(7) 0.076(3) Uani d . . . 1.0 . .
H H15A 1.2361 0.6339 2.0562 0.091 Uiso calc U . R 1.0 . .
C C16A 1.1911(3) 0.5867(7) 2.1167(6) 0.064(3) Uani d . . . 1.0 . .
C C17A 1.1753(3) 0.5197(6) 2.0689(5) 0.058(2) Uani d . . . 1.0 . .
C C18A 1.1876(4) 0.4857(8) 2.0043(6) 0.075(3) Uani d . . . 1.0 . .
H H18A 1.2095 0.5028 1.9759 0.09 Uiso calc U . R 1.0 . .
N N19A 1.1617(3) 0.4237(7) 1.9907(5) 0.081(3) Uani d . . . 1.0 . .
N N20A 1.1326(3) 0.4153(5) 2.0421(4) 0.066(2) Uani d . . . 1.0 . .
N N21A 1.1423(3) 0.4757(5) 2.0889(4) 0.0552(19) Uani d . . . 1.0 . .
C C22A 1.1622(4) 0.3591(8) 1.9325(6) 0.091(4) Uani d . . . 1.0 . .
H H22A 1.188 0.3655 1.9063 0.109 Uiso calc U . R 1.0 . .
H H22B 1.1649 0.3086 1.9594 0.109 Uiso calc U . R 1.0 . .
C C23A 1.1216(4) 0.3581(7) 1.8734(6) 0.087(4) Uani d . . . 1.0 . .
H H23A 1.0958 0.3532 1.8999 0.104 Uiso calc U . R 1.0 . .
H H23B 1.1225 0.3119 1.8404 0.104 Uiso calc U . R 1.0 . .
C C24A 1.1164(4) 0.4310(8) 1.8227(6) 0.084(3) Uani d . . . 1.0 . .
H H24A 1.1421 0.4358 1.7958 0.101 Uiso calc U . R 1.0 . .
H H24B 1.1157 0.4773 1.8556 0.101 Uiso calc U . R 1.0 . .
C C25A 1.0747(4) 0.4295(7) 1.7630(6) 0.082(3) Uani d . . . 1.0 . .
H H25A 1.0754 0.3829 1.7304 0.099 Uiso calc U . R 1.0 . .
H H25B 1.0491 0.4246 1.7901 0.099 Uiso calc U . R 1.0 . .
C C26A 1.0687(4) 0.5011(6) 1.7115(6) 0.072(3) Uani d . . . 1.0 . .
H H26A 1.0724 0.5483 1.7438 0.086 Uiso calc U . R 1.0 . .
H H26B 1.0916 0.5015 1.6781 0.086 Uiso calc U . R 1.0 . .
C C27A 1.0241(4) 0.5037(7) 1.6618(6) 0.080(3) Uani d . . . 1.0 . .
H H27A 1.0211 0.4573 1.6284 0.096 Uiso calc U . R 1.0 . .
H H27B 1.0013 0.5003 1.6956 0.096 Uiso calc U . R 1.0 . .
C C28A 1.0152(4) 0.5756(7) 1.6118(6) 0.075(3) Uani d . . . 1.0 . .
H H28A 1.036 0.5768 1.5744 0.09 Uiso calc U . R 1.0 . .
H H28B 1.0204 0.6224 1.6443 0.09 Uiso calc U . R 1.0 . .
C C29A 0.9683(4) 0.5780(7) 1.5682(6) 0.081(3) Uani d . . . 1.0 . .
H H29A 0.964 0.532 1.5344 0.097 Uiso calc U . R 1.0 . .
H H29B 0.9478 0.5731 1.606 0.097 Uiso calc U . R 1.0 . .
C C30A 0.9558(4) 0.6491(7) 1.5204(7) 0.082(3) Uani d . . . 1.0 . .
H H30A 0.9766 0.6558 1.4835 0.098 Uiso calc U . R 1.0 . .
H H30B 0.9581 0.6953 1.5541 0.098 Uiso calc U . R 1.0 . .
C C31A 0.9092(4) 0.6443(8) 1.4763(8) 0.097(4) Uani d . . . 1.0 . .
H H31A 0.9059 0.5936 1.4497 0.117 Uiso calc U . R 1.0 . .
H H31B 0.8885 0.645 1.5139 0.117 Uiso calc U . R 1.0 . .
C C32A 0.8963(4) 0.7061(8) 1.4193(8) 0.094(4) Uani d . . . 1.0 . .
H H32A 0.8986 0.7567 1.4462 0.113 Uiso calc U . R 1.0 . .
H H32B 0.9176 0.7066 1.3827 0.113 Uiso calc U . R 1.0 . .
C C33A 0.8520(4) 0.6996(8) 1.3754(7) 0.092(4) Uani d . . D 1.0 . .
H H33A 0.8467 0.6453 1.3582 0.11 Uiso calc U P R 0.642(13) A 1
H H33B 0.8498 0.733 1.3295 0.11 Uiso calc U P R 0.642(13) A 1
H H33E 0.8419 0.7508 1.3545 0.11 Uiso calc U P R 0.358(13) A 2
H H33F 0.852 0.6629 1.3323 0.11 Uiso calc U P R 0.358(13) A 2
O O1A 0.8181(4) 0.7235(8) 1.4232(7) 0.084(4) Uani d U P D 0.642(13) A 1
S S1A 0.7682(3) 0.6990(6) 1.4044(6) 0.080(3) Uani d U P D 0.642(13) A 1
O O2A 0.7518(5) 0.7150(9) 1.3249(6) 0.085(5) Uani d U P D 0.642(13) A 1
O O3A 0.7462(4) 0.7443(9) 1.4563(7) 0.111(6) Uani d U P D 0.642(13) A 1
O O4A 0.7665(6) 0.6164(7) 1.4207(9) 0.098(6) Uani d U P D 0.642(13) A 1
O O1C 0.8242(5) 0.6720(13) 1.4270(10) 0.071(6) Uani d U P D 0.358(13) A 2
S S1C 0.7743(5) 0.6968(10) 1.3952(10) 0.068(5) Uani d U P D 0.358(13) A 2
O O2C 0.7668(9) 0.6776(16) 1.3147(10) 0.081(8) Uani d U P D 0.358(13) A 2
O O3C 0.7524(7) 0.6495(15) 1.4443(12) 0.063(7) Uani d U P D 0.358(13) A 2
O O4C 0.7743(6) 0.7803(9) 1.4076(12) 0.072(7) Uani d U P D 0.358(13) A 2
N N41A 1.0708(2) 0.5758(5) 2.1275(4) 0.0541(19) Uani d . . . 1.0 . .
C C42A 1.0762(4) 0.6473(6) 2.0988(5) 0.062(3) Uani d . . . 1.0 . .
H H42A 1.104 0.6712 2.1101 0.075 Uiso calc U . R 1.0 . .
C C43A 1.0432(4) 0.6873(7) 2.0537(6) 0.074(3) Uani d . . . 1.0 . .
H H43A 1.0479 0.7384 2.0364 0.089 Uiso calc U . R 1.0 . .
C C44A 1.0030(4) 0.6512(7) 2.0343(6) 0.078(3) Uani d . . . 1.0 . .
H H44A 0.9801 0.6766 2.0018 0.094 Uiso calc U . R 1.0 . .
C C45A 0.9966(3) 0.5781(7) 2.0628(5) 0.066(3) Uani d . . . 1.0 . .
H H45A 0.969 0.5535 2.0502 0.08 Uiso calc U . R 1.0 . .
C C46A 1.0305(3) 0.5396(6) 2.1103(5) 0.057(2) Uani d . . . 1.0 . .
C C47A 1.0286(3) 0.4636(5) 2.1463(5) 0.054(2) Uani d . . . 1.0 . .
C C48A 0.9919(4) 0.4159(7) 2.1441(7) 0.072(3) Uani d . . . 1.0 . .
F F48A 0.9528(2) 0.4378(4) 2.1018(4) 0.0848(18) Uani d U . . 1.0 . .
C C49A 0.9913(4) 0.3459(7) 2.1819(7) 0.080(3) Uani d . . . 1.0 . .
H H49A 0.9655 0.3155 2.1787 0.096 Uiso calc U . R 1.0 . .
C C50A 1.0301(4) 0.3224(6) 2.2246(7) 0.072(3) Uani d . . . 1.0 . .
F F50A 1.0313(2) 0.2538(4) 2.2640(5) 0.105(2) Uani d U . . 1.0 . .
C C51A 1.0689(4) 0.3653(6) 2.2306(6) 0.064(3) Uani d . . . 1.0 . .
H H51A 1.0949 0.3469 2.2606 0.076 Uiso calc U . R 1.0 . .
C C52A 1.0683(3) 0.4377(6) 2.1903(5) 0.054(2) Uani d . . . 1.0 . .
N N61A 1.1628(2) 0.4432(4) 2.2640(4) 0.0511(18) Uani d . . . 1.0 . .
C C62A 1.1887(3) 0.3881(5) 2.2415(6) 0.058(2) Uani d . . . 1.0 . .
H H62A 1.1891 0.3825 2.1881 0.069 Uiso calc U . R 1.0 . .
C C63A 1.2145(3) 0.3393(6) 2.2898(6) 0.066(3) Uani d . . . 1.0 . .
H H63A 1.2326 0.3018 2.2708 0.079 Uiso calc U . R 1.0 . .
C C64A 1.2132(3) 0.3469(6) 2.3676(6) 0.068(3) Uani d . . . 1.0 . .
H H64A 1.2299 0.3131 2.4029 0.082 Uiso calc U . R 1.0 . .
C C65A 1.1871(3) 0.4047(6) 2.3941(6) 0.060(2) Uani d . . . 1.0 . .
H H65A 1.1864 0.4101 2.4474 0.072 Uiso calc U . R 1.0 . .
C C66A 1.1622(3) 0.4543(5) 2.3420(5) 0.052(2) Uani d . . . 1.0 . .
C C67A 1.1331(3) 0.5163(5) 2.3601(5) 0.047(2) Uani d . . . 1.0 . .
C C68A 1.1283(3) 0.5445(5) 2.4324(5) 0.052(2) Uani d . . . 1.0 . .
F F68A 1.15485(19) 0.5140(3) 2.4957(3) 0.0676(15) Uani d U . . 1.0 . .
C C69A 1.0994(3) 0.6017(6) 2.4456(6) 0.064(3) Uani d . . . 1.0 . .
H H69A 1.0971 0.6196 2.4957 0.076 Uiso calc U . R 1.0 . .
C C70A 1.0741(3) 0.6314(6) 2.3820(6) 0.062(3) Uani d . . . 1.0 . .
F F70A 1.0443(2) 0.6887(3) 2.3944(3) 0.0805(18) Uani d U . . 1.0 . .
C C71A 1.0767(3) 0.6105(5) 2.3078(5) 0.052(2) Uani d . . . 1.0 . .
H H71A 1.0588 0.6351 2.2664 0.062 Uiso calc U . R 1.0 . .
C C72A 1.1061(3) 0.5526(5) 2.2944(5) 0.051(2) Uani d . . . 1.0 . .
Ir Ir1B 0.61675(2) 0.46567(2) 1.65777(2) 0.05441(12) Uani d . . . 1.0 . .
N N11B 0.6744(3) 0.4335(6) 1.6078(4) 0.064(2) Uani d . . . 1.0 . .
C C12B 0.6938(3) 0.3618(7) 1.6145(6) 0.067(3) Uani d . . . 1.0 . .
H H12B 0.6821 0.323 1.6438 0.081 Uiso calc U . R 1.0 . .
C C13B 0.7304(3) 0.3440(8) 1.5796(6) 0.077(3) Uani d . . . 1.0 . .
H H13B 0.7429 0.2936 1.5833 0.092 Uiso calc U . R 1.0 . .
C C14B 0.7478(4) 0.4033(8) 1.5390(7) 0.085(4) Uani d . . . 1.0 . .
H H14B 0.7734 0.3937 1.5172 0.101 Uiso calc U . R 1.0 . .
C C15B 0.7284(3) 0.4750(7) 1.5302(6) 0.074(3) Uani d . . . 1.0 . .
H H15B 0.7399 0.514 1.5008 0.088 Uiso calc U . R 1.0 . .
C C16B 0.6911(3) 0.4904(6) 1.5653(5) 0.062(3) Uani d . . . 1.0 . .
C C17B 0.6668(3) 0.5607(6) 1.5592(6) 0.061(3) Uani d . . . 1.0 . .
C C18B 0.6711(4) 0.6326(7) 1.5258(7) 0.080(3) Uani d . . . 1.0 . .
H H18B 0.694 0.6488 1.4992 0.096 Uiso calc U . R 1.0 . .
N N19B 0.6369(4) 0.6741(6) 1.5383(6) 0.084(3) Uani d . . . 1.0 . .
N N20B 0.6101(3) 0.6345(6) 1.5786(5) 0.077(3) Uani d . . . 1.0 . .
N N21B 0.6288(3) 0.5650(5) 1.5908(4) 0.060(2) Uani d . . . 1.0 . .
C C22B 0.6271(14) 0.753(3) 1.5125(16) 0.110(8) Uani d U P D 0.559(11) B 1
H H22C 0.6533 0.7744 1.4943 0.132 Uiso calc U P R 0.559(11) B 1
H H22D 0.6219 0.7841 1.5573 0.132 Uiso calc U P R 0.559(11) B 1
C C23B 0.5882(9) 0.7650(18) 1.4492(14) 0.123(10) Uani d U P D 0.559(11) B 1
H H23C 0.5827 0.8212 1.4413 0.148 Uiso calc U P R 0.559(11) B 1
H H23D 0.5618 0.7411 1.4646 0.148 Uiso calc U P R 0.559(11) B 1
C C24B 0.5978(9) 0.728(2) 1.3742(14) 0.128(10) Uani d U P D 0.559(11) B 1
H H24C 0.6076 0.6734 1.3831 0.154 Uiso calc U P R 0.559(11) B 1
H H24D 0.6207 0.7571 1.3531 0.154 Uiso calc U P R 0.559(11) B 1
C C25B 0.5540(8) 0.7309(18) 1.3187(13) 0.117(9) Uani d U P D 0.559(11) B 1
H H25C 0.531 0.7045 1.3425 0.14 Uiso calc U P R 0.559(11) B 1
H H25D 0.5451 0.7857 1.3096 0.14 Uiso calc U P R 0.559(11) B 1
C C26B 0.5579(7) 0.6920(16) 1.2420(12) 0.102(8) Uani d U P D 0.559(11) B 1
H H26C 0.5784 0.7216 1.2152 0.123 Uiso calc U P R 0.559(11) B 1
H H26D 0.5694 0.6387 1.2509 0.123 Uiso calc U P R 0.559(11) B 1
C C27B 0.5132(8) 0.6892(19) 1.1927(13) 0.112(8) Uani d U P D 0.559(11) B 1
H H27C 0.5025 0.7428 1.1818 0.135 Uiso calc U P R 0.559(11) B 1
H H27D 0.4924 0.6625 1.2212 0.135 Uiso calc U P R 0.559(11) B 1
C C28B 0.5149(8) 0.6467(19) 1.1173(14) 0.132(11) Uani d U P D 0.559(11) B 1
H H28C 0.5322 0.6764 1.0843 0.158 Uiso calc U P R 0.559(11) B 1
H H28D 0.5279 0.5944 1.1266 0.158 Uiso calc U P R 0.559(11) B 1
C C29B 0.4672(9) 0.641(2) 1.0808(18) 0.134(10) Uani d U P D 0.559(11) B 1
H H29C 0.4493 0.6236 1.1196 0.161 Uiso calc U P R 0.559(11) B 1
H H29D 0.4566 0.6932 1.0626 0.161 Uiso calc U P R 0.559(11) B 1
C C30B 0.4617(10) 0.585(3) 1.014(2) 0.21(2) Uani d U P D 0.559(11) B 1
H H30C 0.4694 0.5322 1.0336 0.246 Uiso calc U P R 0.559(11) B 1
H H30D 0.482 0.5997 0.9784 0.246 Uiso calc U P R 0.559(11) B 1
C C31B 0.4147(12) 0.585(3) 0.971(3) 0.196(13) Uani d U P D 0.559(11) B 1
H H31E 0.3979 0.6171 1.0031 0.235 Uiso calc U P R 0.559(11) B 1
H H31F 0.4161 0.6151 0.9243 0.235 Uiso calc U P R 0.559(11) B 1
C C32B 0.3849(12) 0.517(2) 0.946(3) 0.211(16) Uani d U P D 0.559(11) B 1
H H32C 0.3755 0.488 0.989 0.253 Uiso calc U P R 0.559(11) B 1
H H32D 0.3978 0.4802 0.9119 0.253 Uiso calc U P R 0.559(11) B 1
C C33B 0.3479(11) 0.566(3) 0.902(3) 0.213(16) Uani d U P D 0.559(11) B 1
H H33C 0.3478 0.6157 0.9301 0.255 Uiso calc U P R 0.559(11) B 1
H H33D 0.3571 0.5791 0.8519 0.255 Uiso calc U P R 0.559(11) B 1
O O1B 0.3130(5) 0.5474(10) 0.8885(9) 0.094(5) Uani d U P D 0.559(11) B 1
S S1B 0.2653(5) 0.5898(8) 0.8702(7) 0.065(3) Uani d U P D 0.559(11) B 1
O O2B 0.2611(5) 0.6265(10) 0.9396(9) 0.098(6) Uani d U P D 0.559(11) B 1
O O3B 0.2380(5) 0.5259(8) 0.8486(9) 0.094(5) Uani d U P D 0.559(11) B 1
O O4B 0.2712(6) 0.6407(11) 0.8088(9) 0.109(7) Uani d U P D 0.559(11) B 1
C C22D 0.6237(19) 0.762(4) 1.5232(15) 0.107(9) Uani d U P D 0.441(11) B 2
H H22E 0.5942 0.772 1.536 0.129 Uiso calc U P R 0.441(11) B 2
H H22F 0.6448 0.7967 1.5541 0.129 Uiso calc U P R 0.441(11) B 2
C C23D 0.6246(10) 0.774(2) 1.4372(15) 0.108(11) Uani d U P D 0.441(11) B 2
H H23E 0.6259 0.8301 1.426 0.129 Uiso calc U P R 0.441(11) B 2
H H23F 0.651 0.7491 1.4226 0.129 Uiso calc U P R 0.441(11) B 2
C C24D 0.5842(12) 0.739(3) 1.3910(17) 0.123(10) Uani d U P D 0.441(11) B 2
H H24E 0.5583 0.7659 1.405 0.148 Uiso calc U P R 0.441(11) B 2
H H24F 0.5823 0.6839 1.4058 0.148 Uiso calc U P R 0.441(11) B 2
C C25D 0.5821(11) 0.743(3) 1.3036(17) 0.162(18) Uani d U P D 0.441(11) B 2
H H25E 0.6047 0.709 1.2874 0.194 Uiso calc U P R 0.441(11) B 2
H H25F 0.5878 0.7969 1.2881 0.194 Uiso calc U P R 0.441(11) B 2
C C26D 0.5366(10) 0.717(2) 1.2646(15) 0.116(12) Uani d U P D 0.441(11) B 2
H H26E 0.5265 0.6741 1.2946 0.139 Uiso calc U P R 0.441(11) B 2
H H26F 0.5161 0.7609 1.2658 0.139 Uiso calc U P R 0.441(11) B 2
C C27D 0.5349(8) 0.690(2) 1.1816(16) 0.102(9) Uani d U P D 0.441(11) B 2
H H27E 0.5554 0.6468 1.1791 0.123 Uiso calc U P R 0.441(11) B 2
H H27F 0.5436 0.7336 1.1501 0.123 Uiso calc U P R 0.441(11) B 2
C C28D 0.4883(7) 0.6644(14) 1.1505(13) 0.072(7) Uani d U P D 0.441(11) B 2
H H28E 0.4681 0.7089 1.15 0.087 Uiso calc U P R 0.441(11) B 2
H H28F 0.4789 0.6237 1.1841 0.087 Uiso calc U P R 0.441(11) B 2
C C29D 0.4866(10) 0.632(3) 1.0684(17) 0.125(11) Uani d U P D 0.441(11) B 2
H H29E 0.4928 0.6738 1.033 0.15 Uiso calc U P R 0.441(11) B 2
H H29F 0.5084 0.5903 1.0674 0.15 Uiso calc U P R 0.441(11) B 2
C C30D 0.4401(9) 0.600(2) 1.0451(15) 0.094(9) Uani d U P D 0.441(11) B 2
H H30E 0.4349 0.5595 1.082 0.112 Uiso calc U P R 0.441(11) B 2
H H30F 0.4192 0.643 1.05 0.112 Uiso calc U P R 0.441(11) B 2
C C31D 0.4299(14) 0.567(3) 0.964(2) 0.177(14) Uani d U P D 0.441(11) B 2
H H31C 0.4375 0.609 0.9308 0.212 Uiso calc U P R 0.441(11) B 2
H H31D 0.4523 0.5262 0.9627 0.212 Uiso calc U P R 0.441(11) B 2
C C32D 0.3884(14) 0.532(3) 0.921(4) 0.214(17) Uani d U P D 0.441(11) B 2
H H32E 0.3757 0.4923 0.9518 0.257 Uiso calc U P R 0.441(11) B 2
H H32F 0.3935 0.5086 0.8719 0.257 Uiso calc U P R 0.441(11) B 2
C C33D 0.3596(12) 0.605(3) 0.909(4) 0.206(16) Uani d U P D 0.441(11) B 2
H H33G 0.3723 0.6436 0.947 0.247 Uiso calc U P R 0.441(11) B 2
H H33H 0.3631 0.626 0.8578 0.247 Uiso calc U P R 0.441(11) B 2
O O1D 0.3237(9) 0.603(2) 0.9110(19) 0.182(14) Uani d U P D 0.441(11) B 2
S S1D 0.2734(6) 0.5922(10) 0.8727(10) 0.064(4) Uani d U P D 0.441(11) B 2
O O2D 0.2551(9) 0.567(2) 0.9359(14) 0.149(11) Uani d U P D 0.441(11) B 2
O O3D 0.2729(12) 0.5378(18) 0.8128(17) 0.204(15) Uani d U P D 0.441(11) B 2
O O4D 0.2608(10) 0.6667(13) 0.8436(17) 0.133(10) Uani d U P D 0.441(11) B 2
N N41B 0.5715(2) 0.4242(5) 1.5697(5) 0.059(2) Uani d . . . 1.0 . .
C C42B 0.5820(4) 0.3911(6) 1.5048(6) 0.067(3) Uani d . . . 1.0 . .
H H42B 0.6118 0.3879 1.4985 0.08 Uiso calc U . R 1.0 . .
C C43B 0.5510(4) 0.3621(7) 1.4482(6) 0.074(3) Uani d . . . 1.0 . .
H H43B 0.5596 0.3386 1.4042 0.089 Uiso calc U . R 1.0 . .
C C44B 0.5077(4) 0.3671(7) 1.4551(7) 0.082(3) Uani d . . . 1.0 . .
H H44B 0.4862 0.347 1.4161 0.098 Uiso calc U . R 1.0 . .
C C45B 0.4952(3) 0.4019(6) 1.5200(7) 0.067(3) Uani d . . . 1.0 . .
H H45B 0.4653 0.4067 1.5252 0.081 Uiso calc U . R 1.0 . .
C C46B 0.5283(3) 0.4302(5) 1.5781(6) 0.059(2) Uani d . . . 1.0 . .
C C47B 0.5220(3) 0.4709(5) 1.6490(6) 0.059(2) Uani d . . . 1.0 . .
C C48B 0.4814(4) 0.4859(7) 1.6736(8) 0.083(4) Uani d . . . 1.0 . .
F F48B 0.4433(2) 0.4617(4) 1.6284(4) 0.094(2) Uani d U . . 1.0 . .
C C49B 0.4776(5) 0.5255(7) 1.7408(9) 0.087(4) Uani d . . . 1.0 . .
H H49B 0.4501 0.5362 1.7558 0.105 Uiso calc U . R 1.0 . .
C C50B 0.5158(5) 0.5481(7) 1.7840(7) 0.081(3) Uani d . . . 1.0 . .
F F50B 0.5123(3) 0.5865(5) 1.8512(5) 0.111(2) Uani d U . . 1.0 . .
C C51B 0.5568(4) 0.5356(6) 1.7647(6) 0.067(3) Uani d . . . 1.0 . .
H H51B 0.5821 0.5533 1.7971 0.081 Uiso calc U . R 1.0 . .
C C52B 0.5606(3) 0.4961(6) 1.6960(6) 0.061(2) Uani d . . . 1.0 . .
N N61B 0.6559(3) 0.5046(5) 1.7561(5) 0.062(2) Uani d . . . 1.0 . .
C C62B 0.6730(4) 0.5756(7) 1.7665(7) 0.080(3) Uani d . . . 1.0 . .
H H62B 0.6694 0.6099 1.724 0.096 Uiso calc U . R 1.0 . .
C C63B 0.6956(4) 0.6028(7) 1.8348(7) 0.081(3) Uani d . . . 1.0 . .
H H63B 0.7071 0.6539 1.8399 0.097 Uiso calc U . R 1.0 . .
C C64B 0.7003(4) 0.5510(9) 1.8950(7) 0.087(4) Uani d . . . 1.0 . .
H H64B 0.7147 0.5675 1.9434 0.104 Uiso calc U . R 1.0 . .
C C65B 0.6848(4) 0.4766(7) 1.8873(6) 0.074(3) Uani d . . . 1.0 . .
H H65B 0.6892 0.442 1.9295 0.088 Uiso calc U . R 1.0 . .
C C66B 0.6624(3) 0.4517(7) 1.8167(6) 0.065(3) Uani d . . . 1.0 . .
C C67B 0.6424(3) 0.3766(6) 1.7969(6) 0.060(3) Uani d . . . 1.0 . .
C C68B 0.6458(4) 0.3107(8) 1.8447(7) 0.074(3) Uani d . . . 1.0 . .
F F68B 0.6704(2) 0.3132(4) 1.9152(4) 0.095(2) Uani d U . . 1.0 . .
C C69B 0.6272(4) 0.2408(8) 1.8226(8) 0.085(4) Uani d . . . 1.0 . .
H H69B 0.6317 0.1966 1.855 0.102 Uiso calc U . R 1.0 . .
C C70B 0.6016(4) 0.2364(7) 1.7516(9) 0.087(4) Uani d . . . 1.0 . .
F F70B 0.5824(3) 0.1665(4) 1.7291(5) 0.120(3) Uani d U . . 1.0 . .
C C71B 0.5957(4) 0.2985(6) 1.6999(7) 0.073(3) Uani d . . . 1.0 . .
H H71B 0.5782 0.2927 1.6514 0.088 Uiso calc U . R 1.0 . .
C C72B 0.6159(3) 0.3676(5) 1.7206(6) 0.059(2) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1A C52A . 2.008(10) ?
Ir1A C72A . 2.013(8) ?
Ir1A N41A . 2.051(7) ?
Ir1A N61A . 2.052(7) ?
Ir1A N21A . 2.129(7) ?
Ir1A N11A . 2.171(7) ?
N11A C12A . 1.344(12) ?
N11A C16A . 1.355(12) ?
C12A C13A . 1.385(14) ?
C12A H12A . 0.94 ?
C13A C14A . 1.391(16) ?
C13A H13A . 0.94 ?
C14A C15A . 1.337(16) ?
C14A H14A . 0.94 ?
C15A C16A . 1.385(14) ?
C15A H15A . 0.94 ?
C16A C17A . 1.455(14) ?
C17A N21A . 1.349(12) ?
C17A C18A . 1.372(14) ?
C18A N19A . 1.324(14) ?
C18A H18A . 0.94 ?
N19A N20A . 1.365(11) ?
N19A C22A . 1.503(14) ?
N20A N21A . 1.323(11) ?
C22A C23A . 1.493(16) ?
C22A H22A . 0.98 ?
C22A H22B . 0.98 ?
C23A C24A . 1.522(16) ?
C23A H23A . 0.98 ?
C23A H23B . 0.98 ?
C24A C25A . 1.529(15) ?
C24A H24A . 0.98 ?
C24A H24B . 0.98 ?
C25A C26A . 1.512(15) ?
C25A H25A . 0.98 ?
C25A H25B . 0.98 ?
C26A C27A . 1.509(14) ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C27A C28A . 1.507(15) ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C28A C29A . 1.527(14) ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C29A C30A . 1.490(15) ?
C29A H29A . 0.98 ?
C29A H29B . 0.98 ?
C30A C31A . 1.522(16) ?
C30A H30A . 0.98 ?
C30A H30B . 0.98 ?
C31A C32A . 1.465(16) ?
C31A H31A . 0.98 ?
C31A H31B . 0.98 ?
C32A C33A . 1.463(16) ?
C32A H32A . 0.98 ?
C32A H32B . 0.98 ?
C33A O1C . 1.412(17) ?
C33A O1A . 1.485(15) ?
C33A H33A . 0.98 ?
C33A H33B . 0.98 ?
C33A H33E . 0.98 ?
C33A H33F . 0.98 ?
O1A S1A . 1.576(12) ?
S1A O2A . 1.434(11) ?
S1A O3A . 1.435(12) ?
S1A O4A . 1.440(11) ?
O1C S1C . 1.604(16) ?
S1C O3C . 1.420(13) ?
S1C O2C . 1.430(13) ?
S1C O4C . 1.441(14) ?
N41A C42A . 1.338(12) ?
N41A C46A . 1.374(12) ?
C42A C43A . 1.370(13) ?
C42A H42A . 0.94 ?
C43A C44A . 1.373(15) ?
C43A H43A . 0.94 ?
C44A C45A . 1.368(15) ?
C44A H44A . 0.94 ?
C45A C46A . 1.397(13) ?
C45A H45A . 0.94 ?
C46A C47A . 1.447(13) ?
C47A C48A . 1.387(14) ?
C47A C52A . 1.411(12) ?
C48A F48A . 1.363(12) ?
C48A C49A . 1.365(16) ?
C49A C50A . 1.369(15) ?
C49A H49A . 0.94 ?
C50A F50A . 1.355(12) ?
C50A C51A . 1.388(14) ?
C51A C52A . 1.421(13) ?
C51A H51A . 0.94 ?
N61A C62A . 1.327(11) ?
N61A C66A . 1.380(10) ?
C62A C63A . 1.354(13) ?
C62A H62A . 0.94 ?
C63A C64A . 1.374(13) ?
C63A H63A . 0.94 ?
C64A C65A . 1.391(13) ?
C64A H64A . 0.94 ?
C65A C66A . 1.387(12) ?
C65A H65A . 0.94 ?
C66A C67A . 1.451(12) ?
C67A C68A . 1.381(11) ?
C67A C72A . 1.451(12) ?
C68A C69A . 1.362(13) ?
C68A F68A . 1.375(10) ?
C69A C70A . 1.356(13) ?
C69A H69A . 0.94 ?
C70A C71A . 1.361(12) ?
C70A F70A . 1.377(10) ?
C71A C72A . 1.382(12) ?
C71A H71A . 0.94 ?
Ir1B C72B . 2.004(9) ?
Ir1B C52B . 2.008(10) ?
Ir1B N41B . 2.041(8) ?
Ir1B N61B . 2.056(8) ?
Ir1B N21B . 2.123(8) ?
Ir1B N11B . 2.159(8) ?
N11B C12B . 1.357(13) ?
N11B C16B . 1.368(12) ?
C12B C13B . 1.390(14) ?
C12B H12B . 0.94 ?
C13B C14B . 1.387(15) ?
C13B H13B . 0.94 ?
C14B C15B . 1.358(16) ?
C14B H14B . 0.94 ?
C15B C16B . 1.403(14) ?
C15B H15B . 0.94 ?
C16B C17B . 1.408(14) ?
C17B N21B . 1.364(12) ?
C17B C18B . 1.372(14) ?
C18B N19B . 1.311(15) ?
C18B H18B . 0.94 ?
N19B N20B . 1.343(12) ?
N19B C22B . 1.44(5) ?
N19B C22D . 1.56(7) ?
N20B N21B . 1.320(11) ?
C22B C23B . 1.515(16) ?
C22B H22C . 0.98 ?
C22B H22D . 0.98 ?
C23B C24B . 1.525(16) ?
C23B H23C . 0.98 ?
C23B H23D . 0.98 ?
C24B C25B . 1.538(15) ?
C24B H24C . 0.98 ?
C24B H24D . 0.98 ?
C25B C26B . 1.518(15) ?
C25B H25C . 0.98 ?
C25B H25D . 0.98 ?
C26B C27B . 1.507(15) ?
C26B H26C . 0.98 ?
C26B H26D . 0.98 ?
C27B C28B . 1.514(15) ?
C27B H27C . 0.98 ?
C27B H27D . 0.98 ?
C28B C29B . 1.512(15) ?
C28B H28C . 0.98 ?
C28B H28D . 0.98 ?
C29B C30B . 1.495(16) ?
C29B H29C . 0.98 ?
C29B H29D . 0.98 ?
C30B C31B . 1.523(16) ?
C30B H30C . 0.98 ?
C30B H30D . 0.98 ?
C31B C32B . 1.508(16) ?
C31B H31E . 0.98 ?
C31B H31F . 0.98 ?
C32B C33B . 1.529(16) ?
C32B H32C . 0.98 ?
C32B H32D . 0.98 ?
C33B O1B . 1.11(3) ?
C33B H33C . 0.98 ?
C33B H33D . 0.98 ?
O1B S1B . 1.621(17) ?
S1B O2B . 1.391(12) ?
S1B O3B . 1.393(13) ?
S1B O4B . 1.413(13) ?
C22D C23D . 1.524(16) ?
C22D H22E . 0.98 ?
C22D H22F . 0.98 ?
C23D C24D . 1.499(16) ?
C23D H23E . 0.98 ?
C23D H23F . 0.98 ?
C24D C25D . 1.522(16) ?
C24D H24E . 0.98 ?
C24D H24F . 0.98 ?
C25D C26D . 1.524(16) ?
C25D H25E . 0.98 ?
C25D H25F . 0.98 ?
C26D C27D . 1.515(15) ?
C26D H26E . 0.98 ?
C26D H26F . 0.98 ?
C27D C28D . 1.518(15) ?
C27D H27E . 0.98 ?
C27D H27F . 0.98 ?
C28D C29D . 1.532(15) ?
C28D H28E . 0.98 ?
C28D H28F . 0.98 ?
C29D C30D . 1.524(16) ?
C29D H29E . 0.98 ?
C29D H29F . 0.98 ?
C30D C31D . 1.513(16) ?
C30D H30E . 0.98 ?
C30D H30F . 0.98 ?
C31D C32D . 1.505(16) ?
C31D H31C . 0.98 ?
C31D H31D . 0.98 ?
C32D C33D . 1.525(16) ?
C32D H32E . 0.98 ?
C32D H32F . 0.98 ?
C33D O1D . 1.11(3) ?
C33D H33G . 0.98 ?
C33D H33H . 0.98 ?
O1D S1D . 1.600(19) ?
S1D O2D . 1.384(14) ?
S1D O3D . 1.398(15) ?
S1D O4D . 1.400(14) ?
N41B C42B . 1.349(12) ?
N41B C46B . 1.360(11) ?
C42B C43B . 1.360(14) ?
C42B H42B . 0.94 ?
C43B C44B . 1.356(15) ?
C43B H43B . 0.94 ?
C44B C45B . 1.385(15) ?
C44B H44B . 0.94 ?
C45B C46B . 1.410(14) ?
C45B H45B . 0.94 ?
C46B C47B . 1.460(14) ?
C47B C48B . 1.398(14) ?
C47B C52B . 1.405(13) ?
C48B F48B . 1.375(13) ?
C48B C49B . 1.377(17) ?
C49B C50B . 1.353(17) ?
C49B H49B . 0.94 ?
C50B F50B . 1.363(13) ?
C50B C51B . 1.368(15) ?
C51B C52B . 1.397(14) ?
C51B H51B . 0.94 ?
N61B C62B . 1.321(13) ?
N61B C66B . 1.385(13) ?
C62B C63B . 1.370(14) ?
C62B H62B . 0.94 ?
C63B C64B . 1.366(16) ?
C63B H63B . 0.94 ?
C64B C65B . 1.355(16) ?
C64B H64B . 0.94 ?
C65B C66B . 1.387(14) ?
C65B H65B . 0.94 ?
C66B C67B . 1.440(14) ?
C67B C68B . 1.396(15) ?
C67B C72B . 1.464(14) ?
C68B F68B . 1.347(12) ?
C68B C69B . 1.353(17) ?
C69B C70B . 1.370(17) ?
C69B H69B . 0.94 ?
C70B F70B . 1.362(13) ?
C70B C71B . 1.387(16) ?
C71B C72B . 1.355(13) ?
C71B H71B . 0.94 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C52A Ir1A C72A . . 88.5(3) ?
C52A Ir1A N41A . . 79.9(4) ?
C72A Ir1A N41A . . 94.6(3) ?
C52A Ir1A N61A . . 95.0(4) ?
C72A Ir1A N61A . . 81.6(3) ?
N41A Ir1A N61A . . 173.7(3) ?
C52A Ir1A N21A . . 99.1(3) ?
C72A Ir1A N21A . . 172.0(3) ?
N41A Ir1A N21A . . 89.2(3) ?
N61A Ir1A N21A . . 95.1(3) ?
C52A Ir1A N11A . . 174.1(3) ?
C72A Ir1A N11A . . 96.1(3) ?
N41A Ir1A N11A . . 96.0(3) ?
N61A Ir1A N11A . . 89.4(3) ?
N21A Ir1A N11A . . 76.5(3) ?
C12A N11A C16A . . 119.2(9) ?
C12A N11A Ir1A . . 125.2(7) ?
C16A N11A Ir1A . . 115.7(7) ?
N11A C12A C13A . . 122.2(10) ?
N11A C12A H12A . . 118.9 ?
C13A C12A H12A . . 118.9 ?
C12A C13A C14A . . 117.1(12) ?
C12A C13A H13A . . 121.5 ?
C14A C13A H13A . . 121.5 ?
C15A C14A C13A . . 121.3(11) ?
C15A C14A H14A . . 119.4 ?
C13A C14A H14A . . 119.4 ?
C14A C15A C16A . . 119.6(11) ?
C14A C15A H15A . . 120.2 ?
C16A C15A H15A . . 120.2 ?
N11A C16A C15A . . 120.7(11) ?
N11A C16A C17A . . 113.9(9) ?
C15A C16A C17A . . 125.4(10) ?
N21A C17A C18A . . 106.7(10) ?
N21A C17A C16A . . 119.0(8) ?
C18A C17A C16A . . 134.2(11) ?
N19A C18A C17A . . 104.8(10) ?
N19A C18A H18A . . 127.6 ?
C17A C18A H18A . . 127.6 ?
C18A N19A N20A . . 113.5(9) ?
C18A N19A C22A . . 129.9(10) ?
N20A N19A C22A . . 116.3(11) ?
N21A N20A N19A . . 102.6(9) ?
N20A N21A C17A . . 112.4(8) ?
N20A N21A Ir1A . . 132.8(6) ?
C17A N21A Ir1A . . 114.6(6) ?
C23A C22A N19A . . 112.7(9) ?
C23A C22A H22A . . 109.0 ?
N19A C22A H22A . . 109.0 ?
C23A C22A H22B . . 109.0 ?
N19A C22A H22B . . 109.0 ?
H22A C22A H22B . . 107.8 ?
C22A C23A C24A . . 113.5(11) ?
C22A C23A H23A . . 108.9 ?
C24A C23A H23A . . 108.9 ?
C22A C23A H23B . . 108.9 ?
C24A C23A H23B . . 108.9 ?
H23A C23A H23B . . 107.7 ?
C23A C24A C25A . . 112.9(11) ?
C23A C24A H24A . . 109.0 ?
C25A C24A H24A . . 109.0 ?
C23A C24A H24B . . 109.0 ?
C25A C24A H24B . . 109.0 ?
H24A C24A H24B . . 107.8 ?
C26A C25A C24A . . 114.2(10) ?
C26A C25A H25A . . 108.7 ?
C24A C25A H25A . . 108.7 ?
C26A C25A H25B . . 108.7 ?
C24A C25A H25B . . 108.7 ?
H25A C25A H25B . . 107.6 ?
C27A C26A C25A . . 112.7(9) ?
C27A C26A H26A . . 109.0 ?
C25A C26A H26A . . 109.0 ?
C27A C26A H26B . . 109.0 ?
C25A C26A H26B . . 109.0 ?
H26A C26A H26B . . 107.8 ?
C28A C27A C26A . . 115.3(9) ?
C28A C27A H27A . . 108.4 ?
C26A C27A H27A . . 108.4 ?
C28A C27A H27B . . 108.4 ?
C26A C27A H27B . . 108.4 ?
H27A C27A H27B . . 107.5 ?
C27A C28A C29A . . 112.8(9) ?
C27A C28A H28A . . 109.0 ?
C29A C28A H28A . . 109.0 ?
C27A C28A H28B . . 109.0 ?
C29A C28A H28B . . 109.0 ?
H28A C28A H28B . . 107.8 ?
C30A C29A C28A . . 116.6(10) ?
C30A C29A H29A . . 108.2 ?
C28A C29A H29A . . 108.2 ?
C30A C29A H29B . . 108.2 ?
C28A C29A H29B . . 108.2 ?
H29A C29A H29B . . 107.3 ?
C29A C30A C31A . . 112.6(10) ?
C29A C30A H30A . . 109.1 ?
C31A C30A H30A . . 109.1 ?
C29A C30A H30B . . 109.1 ?
C31A C30A H30B . . 109.1 ?
H30A C30A H30B . . 107.8 ?
C32A C31A C30A . . 116.3(11) ?
C32A C31A H31A . . 108.2 ?
C30A C31A H31A . . 108.2 ?
C32A C31A H31B . . 108.2 ?
C30A C31A H31B . . 108.2 ?
H31A C31A H31B . . 107.4 ?
C33A C32A C31A . . 116.0(11) ?
C33A C32A H32A . . 108.3 ?
C31A C32A H32A . . 108.3 ?
C33A C32A H32B . . 108.3 ?
C31A C32A H32B . . 108.3 ?
H32A C32A H32B . . 107.4 ?
O1C C33A C32A . . 107.1(12) ?
C32A C33A O1A . . 110.9(11) ?
C32A C33A H33A . . 109.5 ?
O1A C33A H33A . . 109.5 ?
C32A C33A H33B . . 109.5 ?
O1A C33A H33B . . 109.5 ?
H33A C33A H33B . . 108.0 ?
O1C C33A H33E . . 110.3 ?
C32A C33A H33E . . 110.3 ?
O1C C33A H33F . . 110.3 ?
C32A C33A H33F . . 110.3 ?
H33E C33A H33F . . 108.6 ?
C33A O1A S1A . . 123.4(10) ?
O2A S1A O3A . . 112.4(9) ?
O2A S1A O4A . . 111.1(9) ?
O3A S1A O4A . . 111.6(10) ?
O2A S1A O1A . . 110.0(10) ?
O3A S1A O1A . . 105.0(9) ?
O4A S1A O1A . . 106.3(10) ?
C33A O1C S1C . . 109.1(13) ?
O3C S1C O2C . . 116.4(16) ?
O3C S1C O4C . . 117.3(17) ?
O2C S1C O4C . . 111.8(16) ?
O3C S1C O1C . . 98.9(13) ?
O2C S1C O1C . . 106.6(14) ?
O4C S1C O1C . . 103.3(14) ?
C42A N41A C46A . . 119.0(8) ?
C42A N41A Ir1A . . 125.0(7) ?
C46A N41A Ir1A . . 115.9(6) ?
N41A C42A C43A . . 123.3(11) ?
N41A C42A H42A . . 118.4 ?
C43A C42A H42A . . 118.4 ?
C42A C43A C44A . . 118.5(11) ?
C42A C43A H43A . . 120.7 ?
C44A C43A H43A . . 120.7 ?
C45A C44A C43A . . 119.5(10) ?
C45A C44A H44A . . 120.3 ?
C43A C44A H44A . . 120.3 ?
C44A C45A C46A . . 120.6(11) ?
C44A C45A H45A . . 119.7 ?
C46A C45A H45A . . 119.7 ?
N41A C46A C45A . . 119.1(9) ?
N41A C46A C47A . . 113.7(8) ?
C45A C46A C47A . . 127.2(10) ?
C48A C47A C52A . . 117.7(10) ?
C48A C47A C46A . . 126.8(10) ?
C52A C47A C46A . . 115.5(9) ?
F48A C48A C49A . . 115.4(10) ?
F48A C48A C47A . . 120.0(11) ?
C49A C48A C47A . . 124.6(11) ?
C48A C49A C50A . . 116.6(11) ?
C48A C49A H49A . . 121.7 ?
C50A C49A H49A . . 121.7 ?
F50A C50A C49A . . 119.1(11) ?
F50A C50A C51A . . 117.3(11) ?
C49A C50A C51A . . 123.6(11) ?
C50A C51A C52A . . 118.3(10) ?
C50A C51A H51A . . 120.9 ?
C52A C51A H51A . . 120.9 ?
C47A C52A C51A . . 119.2(9) ?
C47A C52A Ir1A . . 114.9(7) ?
C51A C52A Ir1A . . 125.8(7) ?
C62A N61A C66A . . 119.2(8) ?
C62A N61A Ir1A . . 125.7(6) ?
C66A N61A Ir1A . . 115.0(6) ?
N61A C62A C63A . . 124.7(9) ?
N61A C62A H62A . . 117.7 ?
C63A C62A H62A . . 117.7 ?
C62A C63A C64A . . 117.4(9) ?
C62A C63A H63A . . 121.3 ?
C64A C63A H63A . . 121.3 ?
C63A C64A C65A . . 120.1(9) ?
C63A C64A H64A . . 120.0 ?
C65A C64A H64A . . 120.0 ?
C66A C65A C64A . . 120.0(9) ?
C66A C65A H65A . . 120.0 ?
C64A C65A H65A . . 120.0 ?
N61A C66A C65A . . 118.7(8) ?
N61A C66A C67A . . 114.6(7) ?
C65A C66A C67A . . 126.7(8) ?
C68A C67A C66A . . 127.4(8) ?
C68A C67A C72A . . 116.9(8) ?
C66A C67A C72A . . 115.7(7) ?
C69A C68A F68A . . 117.2(8) ?
C69A C68A C67A . . 124.4(9) ?
F68A C68A C67A . . 118.4(8) ?
C70A C69A C68A . . 115.8(9) ?
C70A C69A H69A . . 122.1 ?
C68A C69A H69A . . 122.1 ?
C69A C70A C71A . . 125.3(9) ?
C69A C70A F70A . . 116.6(9) ?
C71A C70A F70A . . 118.0(9) ?
C70A C71A C72A . . 118.8(9) ?
C70A C71A H71A . . 120.6 ?
C72A C71A H71A . . 120.6 ?
C71A C72A C67A . . 118.7(8) ?
C71A C72A Ir1A . . 128.4(7) ?
C67A C72A Ir1A . . 112.9(6) ?
C72B Ir1B C52B . . 87.2(4) ?
C72B Ir1B N41B . . 93.6(4) ?
C52B Ir1B N41B . . 79.6(4) ?
C72B Ir1B N61B . . 82.2(4) ?
C52B Ir1B N61B . . 93.5(4) ?
N41B Ir1B N61B . . 172.1(3) ?
C72B Ir1B N21B . . 170.5(3) ?
C52B Ir1B N21B . . 101.9(3) ?
N41B Ir1B N21B . . 90.9(3) ?
N61B Ir1B N21B . . 94.4(3) ?
C72B Ir1B N11B . . 95.1(4) ?
C52B Ir1B N11B . . 175.6(4) ?
N41B Ir1B N11B . . 96.4(3) ?
N61B Ir1B N11B . . 90.6(3) ?
N21B Ir1B N11B . . 76.0(3) ?
C12B N11B C16B . . 119.4(9) ?
C12B N11B Ir1B . . 124.7(6) ?
C16B N11B Ir1B . . 115.9(7) ?
N11B C12B C13B . . 122.1(10) ?
N11B C12B H12B . . 119.0 ?
C13B C12B H12B . . 119.0 ?
C14B C13B C12B . . 117.6(12) ?
C14B C13B H13B . . 121.2 ?
C12B C13B H13B . . 121.2 ?
C15B C14B C13B . . 121.4(11) ?
C15B C14B H14B . . 119.3 ?
C13B C14B H14B . . 119.3 ?
C14B C15B C16B . . 119.3(10) ?
C14B C15B H15B . . 120.4 ?
C16B C15B H15B . . 120.4 ?
N11B C16B C15B . . 120.2(11) ?
N11B C16B C17B . . 114.1(9) ?
C15B C16B C17B . . 125.7(10) ?
N21B C17B C18B . . 105.5(10) ?
N21B C17B C16B . . 119.3(8) ?
C18B C17B C16B . . 135.3(11) ?
N19B C18B C17B . . 106.4(10) ?
N19B C18B H18B . . 126.8 ?
C17B C18B H18B . . 126.8 ?
C18B N19B N20B . . 112.5(9) ?
C18B N19B C22B . . 126.(2) ?
N20B N19B C22B . . 121.(2) ?
C18B N19B C22D . . 133.(2) ?
N20B N19B C22D . . 114.(2) ?
N21B N20B N19B . . 104.6(9) ?
N20B N21B C17B . . 111.1(8) ?
N20B N21B Ir1B . . 134.2(7) ?
C17B N21B Ir1B . . 114.3(7) ?
N19B C22B C23B . . 118.(3) ?
N19B C22B H22C . . 107.9 ?
C23B C22B H22C . . 107.9 ?
N19B C22B H22D . . 107.9 ?
C23B C22B H22D . . 107.9 ?
H22C C22B H22D . . 107.2 ?
C22B C23B C24B . . 110.(2) ?
C22B C23B H23C . . 109.7 ?
C24B C23B H23C . . 109.7 ?
C22B C23B H23D . . 109.7 ?
C24B C23B H23D . . 109.7 ?
H23C C23B H23D . . 108.2 ?
C23B C24B C25B . . 105.(2) ?
C23B C24B H24C . . 110.6 ?
C25B C24B H24C . . 110.6 ?
C23B C24B H24D . . 110.6 ?
C25B C24B H24D . . 110.6 ?
H24C C24B H24D . . 108.8 ?
C26B C25B C24B . . 111.6(19) ?
C26B C25B H25C . . 109.3 ?
C24B C25B H25C . . 109.3 ?
C26B C25B H25D . . 109.3 ?
C24B C25B H25D . . 109.3 ?
H25C C25B H25D . . 108.0 ?
C27B C26B C25B . . 109.6(17) ?
C27B C26B H26C . . 109.8 ?
C25B C26B H26C . . 109.8 ?
C27B C26B H26D . . 109.8 ?
C25B C26B H26D . . 109.8 ?
H26C C26B H26D . . 108.2 ?
C26B C27B C28B . . 111.5(19) ?
C26B C27B H27C . . 109.3 ?
C28B C27B H27C . . 109.3 ?
C26B C27B H27D . . 109.3 ?
C28B C27B H27D . . 109.3 ?
H27C C27B H27D . . 108.0 ?
C29B C28B C27B . . 103.9(19) ?
C29B C28B H28C . . 111.0 ?
C27B C28B H28C . . 111.0 ?
C29B C28B H28D . . 111.0 ?
C27B C28B H28D . . 111.0 ?
H28C C28B H28D . . 109.0 ?
C30B C29B C28B . . 111.(2) ?
C30B C29B H29C . . 109.4 ?
C28B C29B H29C . . 109.4 ?
C30B C29B H29D . . 109.4 ?
C28B C29B H29D . . 109.4 ?
H29C C29B H29D . . 108.0 ?
C29B C30B C31B . . 112.(3) ?
C29B C30B H30C . . 109.2 ?
C31B C30B H30C . . 109.2 ?
C29B C30B H30D . . 109.2 ?
C31B C30B H30D . . 109.2 ?
H30C C30B H30D . . 107.9 ?
C32B C31B C30B . . 130.(3) ?
C32B C31B H31E . . 104.8 ?
C30B C31B H31E . . 104.8 ?
C32B C31B H31F . . 104.8 ?
C30B C31B H31F . . 104.8 ?
H31E C31B H31F . . 105.8 ?
C31B C32B C33B . . 95.(3) ?
C31B C32B H32C . . 112.7 ?
C33B C32B H32C . . 112.7 ?
C31B C32B H32D . . 112.7 ?
C33B C32B H32D . . 112.7 ?
H32C C32B H32D . . 110.1 ?
O1B C33B C32B . . 124.(4) ?
O1B C33B H33C . . 106.3 ?
C32B C33B H33C . . 106.3 ?
O1B C33B H33D . . 106.3 ?
C32B C33B H33D . . 106.3 ?
H33C C33B H33D . . 106.4 ?
C33B O1B S1B . . 137.(3) ?
O2B S1B O3B . . 117.2(10) ?
O2B S1B O4B . . 115.2(11) ?
O3B S1B O4B . . 114.5(10) ?
O2B S1B O1B . . 103.1(11) ?
O3B S1B O1B . . 101.3(12) ?
O4B S1B O1B . . 102.2(12) ?
C23D C22D N19B . . 105.(4) ?
C23D C22D H22E . . 110.8 ?
N19B C22D H22E . . 110.8 ?
C23D C22D H22F . . 110.8 ?
N19B C22D H22F . . 110.8 ?
H22E C22D H22F . . 108.9 ?
C24D C23D C22D . . 110.(3) ?
C24D C23D H23E . . 109.6 ?
C22D C23D H23E . . 109.6 ?
C24D C23D H23F . . 109.6 ?
C22D C23D H23F . . 109.6 ?
H23E C23D H23F . . 108.1 ?
C23D C24D C25D . . 116.(2) ?
C23D C24D H24E . . 108.4 ?
C25D C24D H24E . . 108.4 ?
C23D C24D H24F . . 108.4 ?
C25D C24D H24F . . 108.4 ?
H24E C24D H24F . . 107.4 ?
C24D C25D C26D . . 110.(2) ?
C24D C25D H25E . . 109.7 ?
C26D C25D H25E . . 109.7 ?
C24D C25D H25F . . 109.7 ?
C26D C25D H25F . . 109.7 ?
H25E C25D H25F . . 108.2 ?
C27D C26D C25D . . 115.(2) ?
C27D C26D H26E . . 108.6 ?
C25D C26D H26E . . 108.6 ?
C27D C26D H26F . . 108.6 ?
C25D C26D H26F . . 108.6 ?
H26E C26D H26F . . 107.6 ?
C26D C27D C28D . . 109.2(19) ?
C26D C27D H27E . . 109.8 ?
C28D C27D H27E . . 109.8 ?
C26D C27D H27F . . 109.8 ?
C28D C27D H27F . . 109.8 ?
H27E C27D H27F . . 108.3 ?
C27D C28D C29D . . 109.8(19) ?
C27D C28D H28E . . 109.7 ?
C29D C28D H28E . . 109.7 ?
C27D C28D H28F . . 109.7 ?
C29D C28D H28F . . 109.7 ?
H28E C28D H28F . . 108.2 ?
C30D C29D C28D . . 106.(2) ?
C30D C29D H29E . . 110.5 ?
C28D C29D H29E . . 110.5 ?
C30D C29D H29F . . 110.5 ?
C28D C29D H29F . . 110.5 ?
H29E C29D H29F . . 108.7 ?
C31D C30D C29D . . 116.(2) ?
C31D C30D H30E . . 108.3 ?
C29D C30D H30E . . 108.3 ?
C31D C30D H30F . . 108.3 ?
C29D C30D H30F . . 108.3 ?
H30E C30D H30F . . 107.4 ?
C32D C31D C30D . . 132.(4) ?
C32D C31D H31C . . 104.4 ?
C30D C31D H31C . . 104.4 ?
C32D C31D H31D . . 104.3 ?
C30D C31D H31D . . 104.3 ?
H31C C31D H31D . . 105.6 ?
C31D C32D C33D . . 100.(3) ?
C31D C32D H32E . . 111.7 ?
C33D C32D H32E . . 111.7 ?
C31D C32D H32F . . 111.7 ?
C33D C32D H32F . . 111.7 ?
H32E C32D H32F . . 109.5 ?
O1D C33D C32D . . 122.(4) ?
O1D C33D H33G . . 106.8 ?
C32D C33D H33G . . 106.8 ?
O1D C33D H33H . . 106.8 ?
C32D C33D H33H . . 106.8 ?
H33G C33D H33H . . 106.7 ?
C33D O1D S1D . . 153.(4) ?
O2D S1D O3D . . 115.(2) ?
O2D S1D O4D . . 117.1(19) ?
O3D S1D O4D . . 111.0(18) ?
O2D S1D O1D . . 100.5(16) ?
O3D S1D O1D . . 107.0(19) ?
O4D S1D O1D . . 104.0(17) ?
C42B N41B C46B . . 118.7(9) ?
C42B N41B Ir1B . . 124.1(7) ?
C46B N41B Ir1B . . 117.2(7) ?
N41B C42B C43B . . 122.5(10) ?
N41B C42B H42B . . 118.7 ?
C43B C42B H42B . . 118.7 ?
C44B C43B C42B . . 120.0(11) ?
C44B C43B H43B . . 120.0 ?
C42B C43B H43B . . 120.0 ?
C43B C44B C45B . . 119.6(11) ?
C43B C44B H44B . . 120.2 ?
C45B C44B H44B . . 120.2 ?
C44B C45B C46B . . 118.8(10) ?
C44B C45B H45B . . 120.6 ?
C46B C45B H45B . . 120.6 ?
N41B C46B C45B . . 120.3(10) ?
N41B C46B C47B . . 112.5(9) ?
C45B C46B C47B . . 127.1(10) ?
C48B C47B C52B . . 118.4(11) ?
C48B C47B C46B . . 125.8(10) ?
C52B C47B C46B . . 115.8(9) ?
F48B C48B C49B . . 117.7(11) ?
F48B C48B C47B . . 119.3(12) ?
C49B C48B C47B . . 123.0(12) ?
C50B C49B C48B . . 116.2(11) ?
C50B C49B H49B . . 121.9 ?
C48B C49B H49B . . 121.9 ?
C49B C50B F50B . . 116.5(12) ?
C49B C50B C51B . . 124.6(12) ?
F50B C50B C51B . . 118.8(13) ?
C50B C51B C52B . . 119.0(11) ?
C50B C51B H51B . . 120.5 ?
C52B C51B H51B . . 120.5 ?
C51B C52B C47B . . 118.7(9) ?
C51B C52B Ir1B . . 126.6(8) ?
C47B C52B Ir1B . . 114.6(8) ?
C62B N61B C66B . . 118.8(9) ?
C62B N61B Ir1B . . 125.6(8) ?
C66B N61B Ir1B . . 115.5(7) ?
N61B C62B C63B . . 124.7(12) ?
N61B C62B H62B . . 117.6 ?
C63B C62B H62B . . 117.6 ?
C64B C63B C62B . . 115.8(12) ?
C64B C63B H63B . . 122.1 ?
C62B C63B H63B . . 122.1 ?
C65B C64B C63B . . 122.3(11) ?
C65B C64B H64B . . 118.9 ?
C63B C64B H64B . . 118.9 ?
C64B C65B C66B . . 119.7(11) ?
C64B C65B H65B . . 120.2 ?
C66B C65B H65B . . 120.2 ?
N61B C66B C65B . . 118.6(10) ?
N61B C66B C67B . . 112.8(9) ?
C65B C66B C67B . . 128.6(11) ?
C68B C67B C66B . . 125.4(10) ?
C68B C67B C72B . . 116.4(10) ?
C66B C67B C72B . . 118.2(9) ?
F68B C68B C69B . . 116.4(11) ?
F68B C68B C67B . . 120.4(12) ?
C69B C68B C67B . . 123.1(11) ?
C68B C69B C70B . . 117.9(12) ?
C68B C69B H69B . . 121.0 ?
C70B C69B H69B . . 121.0 ?
F70B C70B C69B . . 118.4(12) ?
F70B C70B C71B . . 118.1(12) ?
C69B C70B C71B . . 123.5(12) ?
C72B C71B C70B . . 118.6(11) ?
C72B C71B H71B . . 120.7 ?
C70B C71B H71B . . 120.7 ?
C71B C72B C67B . . 120.3(10) ?
C71B C72B Ir1B . . 128.4(8) ?
C67B C72B Ir1B . . 111.2(7) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16A N11A C12A C13A . . . . 2.0(15) ?
Ir1A N11A C12A C13A . . . . -176.6(8) ?
N11A C12A C13A C14A . . . . -1.6(16) ?
C12A C13A C14A C15A . . . . 1.1(17) ?
C13A C14A C15A C16A . . . . -1.0(18) ?
C12A N11A C16A C15A . . . . -1.8(14) ?
Ir1A N11A C16A C15A . . . . 176.9(7) ?
C12A N11A C16A C17A . . . . 174.7(8) ?
Ir1A N11A C16A C17A . . . . -6.6(10) ?
C14A C15A C16A N11A . . . . 1.4(16) ?
C14A C15A C16A C17A . . . . -174.7(10) ?
N11A C16A C17A N21A . . . . 5.6(13) ?
C15A C16A C17A N21A . . . . -178.1(9) ?
N11A C16A C17A C18A . . . . -171.8(11) ?
C15A C16A C17A C18A . . . . 4.5(18) ?
N21A C17A C18A N19A . . . . -0.8(12) ?
C16A C17A C18A N19A . . . . 176.8(10) ?
C17A C18A N19A N20A . . . . 0.8(12) ?
C17A C18A N19A C22A . . . . -173.6(10) ?
C18A N19A N20A N21A . . . . -0.5(11) ?
C22A N19A N20A N21A . . . . 174.7(8) ?
N19A N20A N21A C17A . . . . -0.1(10) ?
N19A N20A N21A Ir1A . . . . -174.9(6) ?
C18A C17A N21A N20A . . . . 0.5(11) ?
C16A C17A N21A N20A . . . . -177.5(8) ?
C18A C17A N21A Ir1A . . . . 176.4(6) ?
C16A C17A N21A Ir1A . . . . -1.6(11) ?
C18A N19A C22A C23A . . . . -115.2(14) ?
N20A N19A C22A C23A . . . . 70.5(13) ?
N19A C22A C23A C24A . . . . 64.2(14) ?
C22A C23A C24A C25A . . . . -179.6(9) ?
C23A C24A C25A C26A . . . . -179.9(10) ?
C24A C25A C26A C27A . . . . -171.2(10) ?
C25A C26A C27A C28A . . . . 177.4(10) ?
C26A C27A C28A C29A . . . . -175.1(10) ?
C27A C28A C29A C30A . . . . 176.9(10) ?
C28A C29A C30A C31A . . . . 177.3(10) ?
C29A C30A C31A C32A . . . . -171.4(12) ?
C30A C31A C32A C33A . . . . 178.0(11) ?
C31A C32A C33A O1C . . . . 38.1(18) ?
C31A C32A C33A O1A . . . . 76.1(16) ?
C32A C33A O1A S1A . . . . -160.0(12) ?
C33A O1A S1A O2A . . . . -49.6(17) ?
C33A O1A S1A O3A . . . . -170.8(13) ?
C33A O1A S1A O4A . . . . 70.8(16) ?
C32A C33A O1C S1C . . . . 156.6(13) ?
C33A O1C S1C O3C . . . . 167.7(19) ?
C33A O1C S1C O2C . . . . 47.(2) ?
C33A O1C S1C O4C . . . . -71.3(19) ?
C46A N41A C42A C43A . . . . 1.1(14) ?
Ir1A N41A C42A C43A . . . . 178.0(8) ?
N41A C42A C43A C44A . . . . -2.7(16) ?
C42A C43A C44A C45A . . . . 2.5(16) ?
C43A C44A C45A C46A . . . . -0.8(16) ?
C42A N41A C46A C45A . . . . 0.6(12) ?
Ir1A N41A C46A C45A . . . . -176.5(6) ?
C42A N41A C46A C47A . . . . -178.6(8) ?
Ir1A N41A C46A C47A . . . . 4.3(9) ?
C44A C45A C46A N41A . . . . -0.8(14) ?
C44A C45A C46A C47A . . . . 178.3(9) ?
N41A C46A C47A C48A . . . . 175.2(9) ?
C45A C46A C47A C48A . . . . -3.9(15) ?
N41A C46A C47A C52A . . . . -2.3(11) ?
C45A C46A C47A C52A . . . . 178.6(8) ?
C52A C47A C48A F48A . . . . -179.3(8) ?
C46A C47A C48A F48A . . . . 3.2(15) ?
C52A C47A C48A C49A . . . . 0.5(15) ?
C46A C47A C48A C49A . . . . -177.0(10) ?
F48A C48A C49A C50A . . . . 179.8(9) ?
C47A C48A C49A C50A . . . . 0.0(17) ?
C48A C49A C50A F50A . . . . 179.2(10) ?
C48A C49A C50A C51A . . . . -0.2(17) ?
F50A C50A C51A C52A . . . . -179.5(8) ?
C49A C50A C51A C52A . . . . 0.0(16) ?
C48A C47A C52A C51A . . . . -0.7(12) ?
C46A C47A C52A C51A . . . . 177.1(8) ?
C48A C47A C52A Ir1A . . . . -178.5(7) ?
C46A C47A C52A Ir1A . . . . -0.7(10) ?
C50A C51A C52A C47A . . . . 0.4(13) ?
C50A C51A C52A Ir1A . . . . 178.0(7) ?
C66A N61A C62A C63A . . . . 1.7(15) ?
Ir1A N61A C62A C63A . . . . -174.5(8) ?
N61A C62A C63A C64A . . . . 1.0(16) ?
C62A C63A C64A C65A . . . . -2.0(16) ?
C63A C64A C65A C66A . . . . 0.5(16) ?
C62A N61A C66A C65A . . . . -3.2(13) ?
Ir1A N61A C66A C65A . . . . 173.4(7) ?
C62A N61A C66A C67A . . . . 179.6(8) ?
Ir1A N61A C66A C67A . . . . -3.9(10) ?
C64A C65A C66A N61A . . . . 2.2(14) ?
C64A C65A C66A C67A . . . . 179.0(9) ?
N61A C66A C67A C68A . . . . -174.6(8) ?
C65A C66A C67A C68A . . . . 8.4(15) ?
N61A C66A C67A C72A . . . . 5.2(12) ?
C65A C66A C67A C72A . . . . -171.8(9) ?
C66A C67A C68A C69A . . . . -178.2(9) ?
C72A C67A C68A C69A . . . . 1.9(13) ?
C66A C67A C68A F68A . . . . 2.9(14) ?
C72A C67A C68A F68A . . . . -176.9(7) ?
F68A C68A C69A C70A . . . . 179.1(8) ?
C67A C68A C69A C70A . . . . 0.2(15) ?
C68A C69A C70A C71A . . . . -2.5(16) ?
C68A C69A C70A F70A . . . . 179.2(8) ?
C69A C70A C71A C72A . . . . 2.4(15) ?
F70A C70A C71A C72A . . . . -179.3(8) ?
C70A C71A C72A C67A . . . . 0.0(13) ?
C70A C71A C72A Ir1A . . . . -177.4(7) ?
C68A C67A C72A C71A . . . . -2.0(12) ?
C66A C67A C72A C71A . . . . 178.2(8) ?
C68A C67A C72A Ir1A . . . . 175.8(6) ?
C66A C67A C72A Ir1A . . . . -4.1(10) ?
C16B N11B C12B C13B . . . . 0.1(15) ?
Ir1B N11B C12B C13B . . . . 178.6(8) ?
N11B C12B C13B C14B . . . . 2.2(16) ?
C12B C13B C14B C15B . . . . -3.4(18) ?
C13B C14B C15B C16B . . . . 2.5(18) ?
C12B N11B C16B C15B . . . . -1.1(14) ?
Ir1B N11B C16B C15B . . . . -179.7(7) ?
C12B N11B C16B C17B . . . . 176.8(9) ?
Ir1B N11B C16B C17B . . . . -1.8(11) ?
C14B C15B C16B N11B . . . . -0.2(16) ?
C14B C15B C16B C17B . . . . -177.8(11) ?
N11B C16B C17B N21B . . . . -3.7(13) ?
C15B C16B C17B N21B . . . . 174.1(10) ?
N11B C16B C17B C18B . . . . 177.8(11) ?
C15B C16B C17B C18B . . . . -4.(2) ?
N21B C17B C18B N19B . . . . -0.2(12) ?
C16B C17B C18B N19B . . . . 178.5(11) ?
C17B C18B N19B N20B . . . . 0.4(14) ?
C17B C18B N19B C22B . . . . -178.7(17) ?
C17B C18B N19B C22D . . . . 173.2(19) ?
C18B N19B N20B N21B . . . . -0.5(13) ?
C22B N19B N20B N21B . . . . 178.8(16) ?
C22D N19B N20B N21B . . . . -174.7(16) ?
N19B N20B N21B C17B . . . . 0.3(11) ?
N19B N20B N21B Ir1B . . . . 172.2(7) ?
C18B C17B N21B N20B . . . . -0.1(12) ?
C16B C17B N21B N20B . . . . -179.0(9) ?
C18B C17B N21B Ir1B . . . . -173.7(7) ?
C16B C17B N21B Ir1B . . . . 7.3(12) ?
C18B N19B C22B C23B . . . . 110.(3) ?
N20B N19B C22B C23B . . . . -70.(3) ?
N19B C22B C23B C24B . . . . -66.(4) ?
C22B C23B C24B C25B . . . . 171.(3) ?
C23B C24B C25B C26B . . . . -177.(3) ?
C24B C25B C26B C27B . . . . 174.(3) ?
C25B C26B C27B C28B . . . . -177.(3) ?
C26B C27B C28B C29B . . . . 173.(3) ?
C27B C28B C29B C30B . . . . -167.(3) ?
C28B C29B C30B C31B . . . . -174.(3) ?
C29B C30B C31B C32B . . . . -132.(6) ?
C30B C31B C32B C33B . . . . -174.(5) ?
C31B C32B C33B O1B . . . . -157.(6) ?
C32B C33B O1B S1B . . . . 156.(4) ?
C33B O1B S1B O2B . . . . -67.(5) ?
C33B O1B S1B O3B . . . . 171.(5) ?
C33B O1B S1B O4B . . . . 53.(5) ?
C18B N19B C22D C23D . . . . 56.(4) ?
N20B N19B C22D C23D . . . . -132.(3) ?
N19B C22D C23D C24D . . . . 77.(5) ?
C22D C23D C24D C25D . . . . -177.(4) ?
C23D C24D C25D C26D . . . . -171.(4) ?
C24D C25D C26D C27D . . . . -159.(4) ?
C25D C26D C27D C28D . . . . 179.(3) ?
C26D C27D C28D C29D . . . . -176.(3) ?
C27D C28D C29D C30D . . . . 175.(3) ?
C28D C29D C30D C31D . . . . 179.(4) ?
C29D C30D C31D C32D . . . . -179.(5) ?
C30D C31D C32D C33D . . . . 69.(8) ?
C31D C32D C33D O1D . . . . -143.(6) ?
C32D C33D O1D S1D . . . . -89.(9) ?
C33D O1D S1D O2D . . . . 153.(8) ?
C33D O1D S1D O3D . . . . 32.(8) ?
C33D O1D S1D O4D . . . . -86.(8) ?
C46B N41B C42B C43B . . . . -1.4(15) ?
Ir1B N41B C42B C43B . . . . 178.2(8) ?
N41B C42B C43B C44B . . . . 1.1(17) ?
C42B C43B C44B C45B . . . . 0.2(17) ?
C43B C44B C45B C46B . . . . -1.1(16) ?
C42B N41B C46B C45B . . . . 0.4(13) ?
Ir1B N41B C46B C45B . . . . -179.2(7) ?
C42B N41B C46B C47B . . . . -177.0(8) ?
Ir1B N41B C46B C47B . . . . 3.4(10) ?
C44B C45B C46B N41B . . . . 0.9(14) ?
C44B C45B C46B C47B . . . . 177.8(9) ?
N41B C46B C47B C48B . . . . -179.9(9) ?
C45B C46B C47B C48B . . . . 3.0(16) ?
N41B C46B C47B C52B . . . . -0.2(12) ?
C45B C46B C47B C52B . . . . -177.3(9) ?
C52B C47B C48B F48B . . . . 179.9(9) ?
C46B C47B C48B F48B . . . . -0.5(15) ?
C52B C47B C48B C49B . . . . 1.2(16) ?
C46B C47B C48B C49B . . . . -179.1(10) ?
F48B C48B C49B C50B . . . . 179.7(10) ?
C47B C48B C49B C50B . . . . -1.6(18) ?
C48B C49B C50B F50B . . . . -179.2(10) ?
C48B C49B C50B C51B . . . . 1.2(19) ?
C49B C50B C51B C52B . . . . -0.6(18) ?
F50B C50B C51B C52B . . . . 179.9(9) ?
C50B C51B C52B C47B . . . . 0.2(15) ?
C50B C51B C52B Ir1B . . . . -176.5(8) ?
C48B C47B C52B C51B . . . . -0.5(14) ?
C46B C47B C52B C51B . . . . 179.8(8) ?
C48B C47B C52B Ir1B . . . . 176.6(7) ?
C46B C47B C52B Ir1B . . . . -3.1(11) ?
C66B N61B C62B C63B . . . . -2.9(17) ?
Ir1B N61B C62B C63B . . . . 173.7(9) ?
N61B C62B C63B C64B . . . . 0.3(18) ?
C62B C63B C64B C65B . . . . 2.0(18) ?
C63B C64B C65B C66B . . . . -1.6(18) ?
C62B N61B C66B C65B . . . . 3.1(14) ?
Ir1B N61B C66B C65B . . . . -173.8(7) ?
C62B N61B C66B C67B . . . . -179.2(9) ?
Ir1B N61B C66B C67B . . . . 3.9(11) ?
C64B C65B C66B N61B . . . . -1.0(16) ?
C64B C65B C66B C67B . . . . -178.2(10) ?
N61B C66B C67B C68B . . . . 175.9(9) ?
C65B C66B C67B C68B . . . . -6.8(17) ?
N61B C66B C67B C72B . . . . -4.7(13) ?
C65B C66B C67B C72B . . . . 172.7(10) ?
C66B C67B C68B F68B . . . . -2.0(15) ?
C72B C67B C68B F68B . . . . 178.5(8) ?
C66B C67B C68B C69B . . . . -178.5(10) ?
C72B C67B C68B C69B . . . . 2.0(15) ?
F68B C68B C69B C70B . . . . 179.3(10) ?
C67B C68B C69B C70B . . . . -4.1(18) ?
C68B C69B C70B F70B . . . . -179.4(10) ?
C68B C69B C70B C71B . . . . 3.6(19) ?
F70B C70B C71B C72B . . . . -177.9(10) ?
C69B C70B C71B C72B . . . . -0.9(19) ?
C70B C71B C72B C67B . . . . -1.3(16) ?
C70B C71B C72B Ir1B . . . . 176.4(8) ?
C68B C67B C72B C71B . . . . 0.8(14) ?
C66B C67B C72B C71B . . . . -178.7(9) ?
C68B C67B C72B Ir1B . . . . -177.3(7) ?
C66B C67B C72B Ir1B . . . . 3.2(11) ?




#=============================================================================
#  end of cif data for "fro5551" (compound 1)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
