# Electronic Supplementary Material (ESI) for ChemComm.
# 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_RT519
_database_code_depnum_ccdc_archive 'CCDC 1894794'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ. Rennes
France
;
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
#------------------------------------------------------------------------------#



#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H38 Ir N4 O2, C H Cl3, C H2 Cl2'
_chemical_formula_sum            'C42 H41 Cl5 Ir N4 O2'
_chemical_formula_weight         1003.24
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.3124(9)
_cell_length_b                   16.7999(17)
_cell_length_c                   26.446(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4137.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9760
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.53
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1996
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_T_max  0.806

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0322
_diffrn_reflns_av_uneti/neti     0.0331
_diffrn_reflns_number            35441
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             9467
_reflns_number_gt                9325
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.995

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+52.5974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0040(2)
_refine_ls_number_reflns         9467
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.808
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(12)

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.54037(4) 0.21623(2) 0.14997(2) 0.01164(11) Uani 1 1 d . . . . .
N1 N 0.3438(8) 0.2346(5) 0.1841(3) 0.0132(16) Uani 1 1 d . . . . .
C2 C 0.2740(12) 0.1828(7) 0.2137(4) 0.020(2) Uani 1 1 d . . . . .
H2 H 0.316726 0.133533 0.219329 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1440(12) 0.1972(7) 0.2363(4) 0.023(2) Uani 1 1 d . . . . .
H3 H 0.097802 0.157874 0.254970 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0829(11) 0.2726(7) 0.2304(5) 0.025(2) Uani 1 1 d . . . . .
H4 H -0.000298 0.286916 0.247538 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1516(12) 0.3257(7) 0.1977(4) 0.022(2) Uani 1 1 d . . . . .
H5 H 0.110912 0.375429 0.191746 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2800(12) 0.3055(6) 0.1738(4) 0.0193(8) Uani 1 1 d . . . . .
C7 C 0.3529(11) 0.3578(6) 0.1360(4) 0.0193(8) Uani 1 1 d . . . . .
C8 C 0.3066(12) 0.4302(6) 0.1212(4) 0.0193(8) Uani 1 1 d . . . . .
H8 H 0.220535 0.449956 0.133891 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3850(11) 0.4756(6) 0.0874(4) 0.0193(8) Uani 1 1 d . . . . .
H9 H 0.351879 0.525147 0.076986 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5137(11) 0.4458(6) 0.0695(4) 0.0193(8) Uani 1 1 d . . . . .
H10 H 0.568744 0.476225 0.047421 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5622(11) 0.3698(6) 0.0843(4) 0.0193(8) Uani 1 1 d . . . . .
H11 H 0.646222 0.349750 0.070214 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4883(11) 0.3243(6) 0.1193(4) 0.0193(8) Uani 1 1 d . . . . .
N21 N 0.7205(8) 0.2090(5) 0.1061(3) 0.0128(15) Uani 1 1 d . . . . .
C22 C 0.8491(11) 0.2393(6) 0.1188(4) 0.020(2) Uani 1 1 d . . . . .
H22 H 0.861120 0.260290 0.151039 0.023 Uiso 1 1 calc R U . . .
C23 C 0.9641(13) 0.2405(6) 0.0859(4) 0.022(2) Uani 1 1 d . . . . .
H23 H 1.052001 0.261823 0.095698 0.026 Uiso 1 1 calc R U . . .
C24 C 0.9449(12) 0.2090(7) 0.0375(4) 0.024(2) Uani 1 1 d . . . . .
H24 H 1.020136 0.209550 0.014411 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8141(12) 0.1771(6) 0.0243(4) 0.020(2) Uani 1 1 d . . . . .
H25 H 0.800900 0.155568 -0.007732 0.024 Uiso 1 1 calc R U . . .
C26 C 0.7012(11) 0.1773(6) 0.0591(4) 0.0161(19) Uani 1 1 d . . . . .
C27 C 0.5575(11) 0.1480(5) 0.0497(4) 0.0151(17) Uani 1 1 d . . . . .
C28 C 0.5142(12) 0.1097(7) 0.0052(4) 0.021(2) Uani 1 1 d . . . . .
H28 H 0.580479 0.100825 -0.020439 0.026 Uiso 1 1 calc R U . . .
C29 C 0.3732(13) 0.0847(7) -0.0008(4) 0.024(2) Uani 1 1 d . . . . .
H29 H 0.345619 0.058496 -0.030251 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2741(12) 0.0989(7) 0.0369(4) 0.022(2) Uani 1 1 d . . . . .
H30 H 0.179218 0.083131 0.032510 0.026 Uiso 1 1 calc R U . . .
C31 C 0.3150(11) 0.1368(6) 0.0818(4) 0.018(2) Uani 1 1 d . . . . .
H31 H 0.246572 0.146104 0.106768 0.022 Uiso 1 1 calc R U . . .
C32 C 0.4558(12) 0.1606(5) 0.0898(3) 0.0143(16) Uani 1 1 d . . . . .
O41 O 0.6613(7) 0.2837(5) 0.2072(2) 0.0163(13) Uani 1 1 d . . . . .
C42 C 0.6797(10) 0.2655(6) 0.2534(4) 0.0154(19) Uani 1 1 d . . . . .
O43 O 0.7643(8) 0.3021(5) 0.2819(3) 0.0219(16) Uani 1 1 d . . . . .
C44 C 0.5909(11) 0.1963(6) 0.2735(4) 0.017(2) Uani 1 1 d . . . . .
H44 H 0.490045 0.207920 0.265880 0.020 Uiso 1 1 calc R U . . .
C45 C 0.6013(12) 0.1808(7) 0.3305(4) 0.021(2) Uani 1 1 d . . . . .
H45 H 0.644703 0.135787 0.344093 0.025 Uiso 1 1 calc R U . . .
C46 C 0.5341(15) 0.2461(7) 0.3629(3) 0.024(2) Uani 1 1 d . . . . .
H46 H 0.596874 0.292883 0.361885 0.029 Uiso 1 1 calc R U . . .
C47 C 0.3823(14) 0.2715(10) 0.3464(6) 0.048(4) Uani 1 1 d . . . . .
H47A H 0.384793 0.289457 0.311978 0.072 Uiso 1 1 calc R U . . .
H47B H 0.349348 0.313896 0.367810 0.072 Uiso 1 1 calc R U . . .
H47C H 0.318195 0.226976 0.349242 0.072 Uiso 1 1 calc R U . . .
C48 C 0.5254(18) 0.2162(9) 0.4180(4) 0.044(3) Uani 1 1 d . . . . .
H48A H 0.458174 0.173005 0.420054 0.065 Uiso 1 1 calc R U . . .
H48B H 0.494192 0.258850 0.439526 0.065 Uiso 1 1 calc R U . . .
H48C H 0.618388 0.198200 0.428713 0.065 Uiso 1 1 calc R U . . .
N49 N 0.6314(10) 0.1247(5) 0.2439(3) 0.0151(16) Uani 1 1 d . . . . .
C50 C 0.6979(12) 0.0567(6) 0.2635(4) 0.0184(12) Uani 1 1 d . . . . .
H50 H 0.728907 0.048787 0.296493 0.022 Uiso 1 1 calc R U . . .
C51 C 0.7077(12) 0.0055(6) 0.2248(4) 0.0184(12) Uani 1 1 d . . . . .
H51 H 0.744369 -0.045937 0.226403 0.022 Uiso 1 1 calc R U . . .
N52 N 0.6528(9) 0.0431(5) 0.1813(3) 0.0165(17) Uani 1 1 d . . . . .
C53 C 0.6022(12) 0.1164(6) 0.1926(4) 0.0184(12) Uani 1 1 d . . . . .
C54 C 0.6445(11) 0.0037(6) 0.1338(4) 0.0166(19) Uani 1 1 d . . . . .
C55 C 0.5109(11) -0.0280(6) 0.1192(4) 0.017(2) Uani 1 1 d . . . . .
C56 C 0.5048(12) -0.0649(6) 0.0714(4) 0.023(2) Uani 1 1 d . . . . .
H56 H 0.417803 -0.085866 0.060373 0.028 Uiso 1 1 calc R U . . .
C57 C 0.6238(14) -0.0711(7) 0.0402(4) 0.026(2) Uani 1 1 d . . . . .
C58 C 0.7545(13) -0.0424(7) 0.0578(4) 0.025(2) Uani 1 1 d . . . . .
H58 H 0.836309 -0.048867 0.038076 0.030 Uiso 1 1 calc R U . . .
C59 C 0.7659(13) -0.0042(7) 0.1043(5) 0.026(2) Uani 1 1 d . . . . .
C60 C 0.3819(12) -0.0263(7) 0.1539(5) 0.027(2) Uani 1 1 d . . . . .
H60A H 0.410744 -0.041476 0.187434 0.040 Uiso 1 1 calc R U . . .
H60B H 0.310559 -0.062810 0.141763 0.040 Uiso 1 1 calc R U . . .
H60C H 0.342507 0.026515 0.154706 0.040 Uiso 1 1 calc R U . . .
C61 C 0.6081(18) -0.1074(9) -0.0112(5) 0.040(3) Uani 1 1 d . . . . .
H61A H 0.680858 -0.147202 -0.015976 0.059 Uiso 1 1 calc R U . . .
H61B H 0.618462 -0.066787 -0.036510 0.059 Uiso 1 1 calc R U . . .
H61C H 0.515005 -0.131465 -0.014179 0.059 Uiso 1 1 calc R U . . .
C62 C 0.9108(12) 0.0273(8) 0.1227(5) 0.027(2) Uani 1 1 d . . . . .
H62A H 0.905849 0.037688 0.158358 0.041 Uiso 1 1 calc R U . . .
H62B H 0.933586 0.075694 0.105107 0.041 Uiso 1 1 calc R U . . .
H62C H 0.984047 -0.011594 0.116220 0.041 Uiso 1 1 calc R U . . .
Cl11 Cl 0.9083(3) 0.4839(2) 0.24909(13) 0.0362(7) Uani 1 1 d . . . . .
Cl12 Cl 0.8805(4) 0.4736(3) 0.14078(13) 0.0492(9) Uani 1 1 d . . . . .
C101 C 0.7948(12) 0.4550(7) 0.1986(5) 0.026(2) Uani 1 1 d . . . . .
H101 H 0.777959 0.397561 0.201259 0.031 Uiso 1 1 calc R U . . .
Cl13 Cl 0.6299(4) 0.5029(3) 0.20244(14) 0.0471(9) Uani 1 1 d . . . . .
Cl21 Cl 0.4942(4) 0.8044(3) 0.87290(16) 0.0559(11) Uani 1 1 d . . . . .
Cl22 Cl 0.5977(5) 0.6723(3) 0.93565(18) 0.0651(12) Uani 1 1 d . . . . .
C202 C 0.5263(18) 0.6983(9) 0.8759(5) 0.045(3) Uani 1 1 d . . . . .
H20A H 0.436951 0.669919 0.870351 0.054 Uiso 1 1 calc R U . . .
H20B H 0.593147 0.682982 0.849501 0.054 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C32 2.007(9) . ?
Ir1 N21 2.043(7) . ?
Ir1 C12 2.046(10) . ?
Ir1 N1 2.064(8) . ?
Ir1 C53 2.101(10) . ?
Ir1 O41 2.201(7) . ?
N1 C2 1.340(14) . ?
N1 C6 1.358(12) . ?
C2 C3 1.371(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.494(15) . ?
C7 C8 1.349(14) . ?
C7 C12 1.450(14) . ?
C8 C9 1.383(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.410(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(14) . ?
C11 H11 0.9300 . ?
N21 C22 1.344(13) . ?
N21 C26 1.364(12) . ?
C22 C23 1.379(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.447(13) . ?
C27 C28 1.400(14) . ?
C27 C32 1.438(13) . ?
C28 C29 1.387(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.400(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(15) . ?
C31 H31 0.9300 . ?
O41 C42 1.272(12) . ?
C42 O43 1.252(12) . ?
C42 C44 1.522(14) . ?
C44 N49 1.484(12) . ?
C44 C45 1.533(13) . ?
C44 H44 0.9800 . ?
C45 C46 1.525(15) . ?
C45 H45 0.9300 . ?
C46 C47 1.540(18) . ?
C46 C48 1.544(15) . ?
C46 H46 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N49 C53 1.390(13) . ?
N49 C50 1.398(13) . ?
C50 C51 1.340(14) . ?
C50 H50 0.9300 . ?
C51 N52 1.407(13) . ?
C51 H51 0.9300 . ?
N52 C53 1.351(13) . ?
N52 C54 1.424(13) . ?
C54 C59 1.381(15) . ?
C54 C55 1.407(14) . ?
C55 C56 1.409(14) . ?
C55 C60 1.513(14) . ?
C56 C57 1.385(16) . ?
C56 H56 0.9300 . ?
C57 C58 1.390(18) . ?
C57 C61 1.497(16) . ?
C58 C59 1.389(17) . ?
C58 H58 0.9300 . ?
C59 C62 1.530(17) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
Cl11 C101 1.771(12) . ?
Cl12 C101 1.753(12) . ?
C101 Cl13 1.737(12) . ?
C101 H101 0.9800 . ?
Cl21 C202 1.809(16) . ?
Cl22 C202 1.769(15) . ?
C202 H20A 0.9700 . ?
C202 H20B 0.9700 . ?

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
C32 Ir1 N21 81.1(4) . . ?
C32 Ir1 C12 90.4(4) . . ?
N21 Ir1 C12 91.3(4) . . ?
C32 Ir1 N1 93.9(4) . . ?
N21 Ir1 N1 170.1(3) . . ?
C12 Ir1 N1 80.2(4) . . ?
C32 Ir1 C53 99.2(4) . . ?
N21 Ir1 C53 91.8(4) . . ?
C12 Ir1 C53 170.3(4) . . ?
N1 Ir1 C53 97.4(4) . . ?
C32 Ir1 O41 170.4(3) . . ?
N21 Ir1 O41 90.0(3) . . ?
C12 Ir1 O41 86.4(4) . . ?
N1 Ir1 O41 94.4(3) . . ?
C53 Ir1 O41 84.4(4) . . ?
C2 N1 C6 118.3(9) . . ?
C2 N1 Ir1 126.0(7) . . ?
C6 N1 Ir1 115.6(7) . . ?
N1 C2 C3 124.6(10) . . ?
N1 C2 H2 117.7 . . ?
C3 C2 H2 117.7 . . ?
C2 C3 C4 118.0(10) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 117.5(10) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C6 C5 C4 121.1(10) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
N1 C6 C5 119.9(10) . . ?
N1 C6 C7 116.8(9) . . ?
C5 C6 C7 123.3(9) . . ?
C8 C7 C12 122.7(10) . . ?
C8 C7 C6 125.4(10) . . ?
C12 C7 C6 111.7(9) . . ?
C7 C8 C9 121.1(10) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 118.7(10) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 120.7(10) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 121.8(10) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 114.9(9) . . ?
C11 C12 Ir1 129.6(8) . . ?
C7 C12 Ir1 115.5(7) . . ?
C22 N21 C26 119.5(8) . . ?
C22 N21 Ir1 124.6(6) . . ?
C26 N21 Ir1 115.6(6) . . ?
N21 C22 C23 122.7(10) . . ?
N21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 118.2(10) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 119.6(9) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.9(9) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N21 C26 C25 120.1(9) . . ?
N21 C26 C27 114.3(8) . . ?
C25 C26 C27 125.6(9) . . ?
C28 C27 C32 119.8(9) . . ?
C28 C27 C26 124.6(9) . . ?
C32 C27 C26 115.6(8) . . ?
C29 C28 C27 120.6(10) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 119.7(10) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.7(10) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 121.1(10) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C27 118.0(9) . . ?
C31 C32 Ir1 128.7(7) . . ?
C27 C32 Ir1 113.2(7) . . ?
C42 O41 Ir1 127.3(7) . . ?
O43 C42 O41 123.0(9) . . ?
O43 C42 C44 120.5(9) . . ?
O41 C42 C44 116.5(9) . . ?
N49 C44 C42 107.3(8) . . ?
N49 C44 C45 111.5(8) . . ?
C42 C44 C45 115.9(8) . . ?
N49 C44 H44 107.3 . . ?
C42 C44 H44 107.3 . . ?
C45 C44 H44 107.3 . . ?
C46 C45 C44 113.8(9) . . ?
C46 C45 H45 123.1 . . ?
C44 C45 H45 123.1 . . ?
C45 C46 C47 114.7(10) . . ?
C45 C46 C48 108.6(10) . . ?
C47 C46 C48 108.0(12) . . ?
C45 C46 H46 108.5 . . ?
C47 C46 H46 108.5 . . ?
C48 C46 H46 108.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 N49 C50 111.5(8) . . ?
C53 N49 C44 123.2(8) . . ?
C50 N49 C44 125.3(8) . . ?
C51 C50 N49 105.8(9) . . ?
C51 C50 H50 127.1 . . ?
N49 C50 H50 127.1 . . ?
C50 C51 N52 108.0(9) . . ?
C50 C51 H51 126.0 . . ?
N52 C51 H51 126.0 . . ?
C53 N52 C51 110.9(8) . . ?
C53 N52 C54 126.8(9) . . ?
C51 N52 C54 122.2(8) . . ?
N52 C53 N49 103.8(8) . . ?
N52 C53 Ir1 134.9(8) . . ?
N49 C53 Ir1 119.7(7) . . ?
C59 C54 C55 122.2(10) . . ?
C59 C54 N52 120.0(10) . . ?
C55 C54 N52 117.8(9) . . ?
C54 C55 C56 116.6(9) . . ?
C54 C55 C60 121.9(9) . . ?
C56 C55 C60 121.4(9) . . ?
C57 C56 C55 122.3(10) . . ?
C57 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C56 C57 C58 118.3(10) . . ?
C56 C57 C61 119.5(12) . . ?
C58 C57 C61 122.1(11) . . ?
C59 C58 C57 121.6(10) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C54 C59 C58 118.8(12) . . ?
C54 C59 C62 120.6(11) . . ?
C58 C59 C62 120.6(10) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Cl13 C101 Cl12 111.8(7) . . ?
Cl13 C101 Cl11 110.9(7) . . ?
Cl12 C101 Cl11 109.7(6) . . ?
Cl13 C101 H101 108.1 . . ?
Cl12 C101 H101 108.1 . . ?
Cl11 C101 H101 108.1 . . ?
Cl22 C202 Cl21 110.1(7) . . ?
Cl22 C202 H20A 109.6 . . ?
Cl21 C202 H20A 109.6 . . ?
Cl22 C202 H20B 109.6 . . ?
Cl21 C202 H20B 109.6 . . ?
H20A C202 H20B 108.1 . . ?

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
C6 N1 C2 C3 -2.7(16) . . . . ?
Ir1 N1 C2 C3 179.2(8) . . . . ?
N1 C2 C3 C4 -3.6(17) . . . . ?
C2 C3 C4 C5 6.2(16) . . . . ?
C3 C4 C5 C6 -3.1(16) . . . . ?
C2 N1 C6 C5 6.0(15) . . . . ?
Ir1 N1 C6 C5 -175.7(8) . . . . ?
C2 N1 C6 C7 -173.2(9) . . . . ?
Ir1 N1 C6 C7 5.1(12) . . . . ?
C4 C5 C6 N1 -3.1(16) . . . . ?
C4 C5 C6 C7 175.9(10) . . . . ?
N1 C6 C7 C8 -179.6(10) . . . . ?
C5 C6 C7 C8 1.3(17) . . . . ?
N1 C6 C7 C12 -4.1(13) . . . . ?
C5 C6 C7 C12 176.8(10) . . . . ?
C12 C7 C8 C9 2.2(16) . . . . ?
C6 C7 C8 C9 177.3(10) . . . . ?
C7 C8 C9 C10 -0.9(16) . . . . ?
C8 C9 C10 C11 1.6(15) . . . . ?
C9 C10 C11 C12 -3.8(16) . . . . ?
C10 C11 C12 C7 4.8(15) . . . . ?
C10 C11 C12 Ir1 -176.3(8) . . . . ?
C8 C7 C12 C11 -4.1(15) . . . . ?
C6 C7 C12 C11 -179.8(9) . . . . ?
C8 C7 C12 Ir1 176.8(8) . . . . ?
C6 C7 C12 Ir1 1.1(11) . . . . ?
C26 N21 C22 C23 0.6(15) . . . . ?
Ir1 N21 C22 C23 -173.0(8) . . . . ?
N21 C22 C23 C24 0.1(16) . . . . ?
C22 C23 C24 C25 -0.7(16) . . . . ?
C23 C24 C25 C26 0.6(17) . . . . ?
C22 N21 C26 C25 -0.7(15) . . . . ?
Ir1 N21 C26 C25 173.4(8) . . . . ?
C22 N21 C26 C27 -178.9(9) . . . . ?
Ir1 N21 C26 C27 -4.7(11) . . . . ?
C24 C25 C26 N21 0.1(16) . . . . ?
C24 C25 C26 C27 178.0(10) . . . . ?
N21 C26 C27 C28 -176.8(9) . . . . ?
C25 C26 C27 C28 5.2(16) . . . . ?
N21 C26 C27 C32 3.2(13) . . . . ?
C25 C26 C27 C32 -174.8(10) . . . . ?
C32 C27 C28 C29 1.0(15) . . . . ?
C26 C27 C28 C29 -179.0(10) . . . . ?
C27 C28 C29 C30 1.0(17) . . . . ?
C28 C29 C30 C31 -1.4(17) . . . . ?
C29 C30 C31 C32 -0.4(17) . . . . ?
C30 C31 C32 C27 2.4(15) . . . . ?
C30 C31 C32 Ir1 179.4(8) . . . . ?
C28 C27 C32 C31 -2.7(14) . . . . ?
C26 C27 C32 C31 177.3(9) . . . . ?
C28 C27 C32 Ir1 179.8(7) . . . . ?
C26 C27 C32 Ir1 -0.2(10) . . . . ?
Ir1 O41 C42 O43 171.0(7) . . . . ?
Ir1 O41 C42 C44 -9.8(12) . . . . ?
O43 C42 C44 N49 -119.5(9) . . . . ?
O41 C42 C44 N49 61.3(11) . . . . ?
O43 C42 C44 C45 5.8(14) . . . . ?
O41 C42 C44 C45 -173.5(9) . . . . ?
N49 C44 C45 C46 -168.8(9) . . . . ?
C42 C44 C45 C46 68.1(12) . . . . ?
C44 C45 C46 C47 48.4(14) . . . . ?
C44 C45 C46 C48 169.2(10) . . . . ?
C42 C44 N49 C53 -66.4(12) . . . . ?
C45 C44 N49 C53 165.6(10) . . . . ?
C42 C44 N49 C50 115.9(10) . . . . ?
C45 C44 N49 C50 -12.0(14) . . . . ?
C53 N49 C50 C51 -1.2(12) . . . . ?
C44 N49 C50 C51 176.7(9) . . . . ?
N49 C50 C51 N52 2.3(12) . . . . ?
C50 C51 N52 C53 -2.8(13) . . . . ?
C50 C51 N52 C54 -178.4(9) . . . . ?
C51 N52 C53 N49 1.9(12) . . . . ?
C54 N52 C53 N49 177.3(9) . . . . ?
C51 N52 C53 Ir1 166.6(9) . . . . ?
C54 N52 C53 Ir1 -18.1(17) . . . . ?
C50 N49 C53 N52 -0.5(12) . . . . ?
C44 N49 C53 N52 -178.4(9) . . . . ?
C50 N49 C53 Ir1 -168.0(7) . . . . ?
C44 N49 C53 Ir1 14.1(13) . . . . ?
C53 N52 C54 C59 106.6(13) . . . . ?
C51 N52 C54 C59 -78.6(13) . . . . ?
C53 N52 C54 C55 -75.0(13) . . . . ?
C51 N52 C54 C55 99.8(12) . . . . ?
C59 C54 C55 C56 -3.2(15) . . . . ?
N52 C54 C55 C56 178.5(9) . . . . ?
C59 C54 C55 C60 173.8(10) . . . . ?
N52 C54 C55 C60 -4.5(14) . . . . ?
C54 C55 C56 C57 0.8(15) . . . . ?
C60 C55 C56 C57 -176.2(10) . . . . ?
C55 C56 C57 C58 2.5(17) . . . . ?
C55 C56 C57 C61 -176.9(11) . . . . ?
C56 C57 C58 C59 -3.6(17) . . . . ?
C61 C57 C58 C59 175.8(12) . . . . ?
C55 C54 C59 C58 2.2(17) . . . . ?
N52 C54 C59 C58 -179.5(10) . . . . ?
C55 C54 C59 C62 -176.9(10) . . . . ?
N52 C54 C59 C62 1.4(16) . . . . ?
C57 C58 C59 C54 1.3(17) . . . . ?
C57 C58 C59 C62 -179.6(11) . . . . ?


#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND RT519                                         #
#------------------------------------------------------------------------------#
################################################################################

####################################################################### 
# 
# 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_RT526IS3
_database_code_depnum_ccdc_archive 'CCDC 1894795'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX/ISCR UMR6226 CNRS Univ. Rennes 1
France
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H39 Ir N4 O2, H2 O'
_chemical_formula_sum            'C40 H41 Ir N4 O3'
_chemical_formula_weight         817.97
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2852(6)
_cell_length_b                   15.2175(12)
_cell_length_c                   24.7997(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3504.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    8786
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      26.83
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1640
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  0.680

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0979
_diffrn_reflns_av_uneti/neti     0.0778
_diffrn_reflns_number            35824
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.050
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             8014
_reflns_number_gt                6874
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016_6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8014
_refine_ls_number_parameters     414
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
Flack x determined using 2690 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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 0.41683(3) 0.34698(2) 0.65537(2) 0.01136(6) Uani 1 1 d . . . . .
N1 N 0.5946(6) 0.3256(3) 0.60868(18) 0.0150(12) Uani 1 1 d . . . . .
C2 C 0.7190(7) 0.2896(5) 0.6260(3) 0.0203(17) Uani 1 1 d . . . . .
H2 H 0.727431 0.272863 0.662748 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8337(8) 0.2763(5) 0.5922(3) 0.0262(19) Uani 1 1 d . . . . .
H3 H 0.919858 0.250712 0.605607 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8236(8) 0.3003(5) 0.5381(3) 0.0284(19) Uani 1 1 d . . . . .
H4 H 0.902515 0.292077 0.514297 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6967(7) 0.3363(6) 0.5201(3) 0.0238(18) Uani 1 1 d . . . . .
H5 H 0.687026 0.352152 0.483229 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5821(8) 0.3497(5) 0.5555(2) 0.0180(12) Uani 1 1 d . . . . .
C7 C 0.4403(7) 0.3859(5) 0.5417(3) 0.0205(7) Uani 1 1 d . . . . .
C8 C 0.4029(9) 0.4118(4) 0.4891(3) 0.0205(7) Uani 1 1 d . . . . .
H8 H 0.472733 0.410152 0.461080 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2652(7) 0.4395(5) 0.4782(3) 0.0205(7) Uani 1 1 d . . . . .
H9 H 0.239066 0.457012 0.442801 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1648(8) 0.4416(5) 0.5195(3) 0.0205(7) Uani 1 1 d . . . . .
H10 H 0.069297 0.460242 0.511856 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2003(8) 0.4171(5) 0.5715(3) 0.0205(7) Uani 1 1 d . . . . .
H11 H 0.128245 0.418099 0.598649 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3414(8) 0.3906(5) 0.5850(3) 0.0205(7) Uani 1 1 d . . . . .
N13 N 0.2233(5) 0.3619(4) 0.6940(2) 0.0137(13) Uani 1 1 d . . . . .
C14 C 0.1752(7) 0.4380(5) 0.7157(3) 0.0177(16) Uani 1 1 d . . . . .
H14 H 0.232727 0.489343 0.712350 0.021 Uiso 1 1 calc R U . . .
C15 C 0.0464(7) 0.4434(6) 0.7424(3) 0.026(2) Uani 1 1 d . . . . .
H15 H 0.013807 0.497942 0.756501 0.031 Uiso 1 1 calc R U . . .
C16 C -0.0354(8) 0.3683(6) 0.7483(3) 0.032(2) Uani 1 1 d . . . . .
H16 H -0.122823 0.370097 0.768154 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0100(8) 0.2914(6) 0.7255(3) 0.0275(19) Uani 1 1 d . . . . .
H17 H -0.046445 0.239719 0.729425 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1392(7) 0.2883(5) 0.6965(3) 0.0186(17) Uani 1 1 d . . . . .
C19 C 0.1932(7) 0.2136(5) 0.6663(3) 0.0162(16) Uani 1 1 d . . . . .
C20 C 0.1194(7) 0.1340(5) 0.6621(3) 0.0243(18) Uani 1 1 d . . . . .
H20 H 0.030921 0.126063 0.680681 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1740(9) 0.0671(5) 0.6312(3) 0.0284(19) Uani 1 1 d . . . . .
H21 H 0.123388 0.013041 0.628206 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3033(9) 0.0787(5) 0.6044(3) 0.027(2) Uani 1 1 d . . . . .
H22 H 0.342153 0.032161 0.583434 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3773(7) 0.1587(6) 0.6080(2) 0.0212(16) Uani 1 1 d . . . . .
H23 H 0.465321 0.165716 0.588924 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3249(7) 0.2279(5) 0.6388(2) 0.0150(16) Uani 1 1 d . . . . .
O25 O 0.5182(5) 0.2796(3) 0.72311(18) 0.0182(11) Uani 1 1 d . . . . .
C26 C 0.5811(8) 0.3114(4) 0.7637(2) 0.0152(14) Uani 1 1 d . . . . .
O27 O 0.6768(5) 0.2713(3) 0.78928(19) 0.0205(12) Uani 1 1 d . . . . .
C28 C 0.5394(7) 0.4016(5) 0.7853(3) 0.0138(16) Uani 1 1 d . . . . .
H28 H 0.614478 0.418929 0.812123 0.017 Uiso 1 1 calc R U . . .
C28B C 0.3971(8) 0.3946(5) 0.8156(3) 0.0214(17) Uani 1 1 d . . . . .
H00A H 0.322102 0.373919 0.790209 0.026 Uiso 1 1 calc R U . . .
H00B H 0.368920 0.453998 0.827964 0.026 Uiso 1 1 calc R U . . .
C29 C 0.3993(8) 0.3329(5) 0.8644(2) 0.0211(16) Uani 1 1 d . . . . .
H29 H 0.440046 0.275517 0.852119 0.025 Uiso 1 1 calc R U . . .
C30 C 0.2475(9) 0.3157(6) 0.8842(3) 0.043(2) Uani 1 1 d . . . . .
H30A H 0.202776 0.371234 0.895079 0.064 Uiso 1 1 calc R U . . .
H30B H 0.250571 0.275604 0.915093 0.064 Uiso 1 1 calc R U . . .
H30C H 0.190855 0.288981 0.855119 0.064 Uiso 1 1 calc R U . . .
C31 C 0.4932(8) 0.3657(6) 0.9105(3) 0.031(2) Uani 1 1 d . . . . .
H31A H 0.456862 0.422477 0.923199 0.046 Uiso 1 1 calc R U . . .
H31B H 0.592536 0.372619 0.897748 0.046 Uiso 1 1 calc R U . . .
H31C H 0.490874 0.323124 0.940092 0.046 Uiso 1 1 calc R U . . .
N32 N 0.5375(5) 0.4705(4) 0.7429(2) 0.0130(12) Uani 1 1 d . . . . .
C33 C 0.5868(8) 0.5536(4) 0.7549(2) 0.0185(14) Uani 1 1 d . . . . .
H33 H 0.616848 0.574389 0.789191 0.022 Uiso 1 1 calc R U . . .
C34 C 0.5843(9) 0.5993(4) 0.7089(2) 0.0204(15) Uani 1 1 d . . . . .
H34 H 0.610416 0.659230 0.704569 0.024 Uiso 1 1 calc R U . . .
N35 N 0.5367(5) 0.5432(4) 0.66886(19) 0.0136(13) Uani 1 1 d . . . . .
C36 C 0.5040(6) 0.4616(5) 0.6890(3) 0.0131(15) Uani 1 1 d . . . . .
C37 C 0.5458(7) 0.5683(5) 0.6123(3) 0.0154(16) Uani 1 1 d . . . . .
C38 C 0.6801(7) 0.5595(5) 0.5874(3) 0.0192(16) Uani 1 1 d . . . . .
C39 C 0.6933(7) 0.5904(5) 0.5349(3) 0.0217(17) Uani 1 1 d . . . . .
H39 H 0.783491 0.585191 0.517065 0.026 Uiso 1 1 calc R U . . .
C40 C 0.5790(9) 0.6285(4) 0.5078(2) 0.0217(15) Uani 1 1 d . . . . .
C41 C 0.4484(7) 0.6361(4) 0.5341(3) 0.0172(16) Uani 1 1 d . . . . .
H41 H 0.369898 0.662511 0.515636 0.021 Uiso 1 1 calc R U . . .
C42 C 0.4270(9) 0.6065(4) 0.5870(2) 0.0166(14) Uani 1 1 d . . . . .
C43 C 0.8087(7) 0.5230(6) 0.6166(3) 0.029(2) Uani 1 1 d . . . . .
H43A H 0.838873 0.564298 0.644728 0.043 Uiso 1 1 calc R U . . .
H43B H 0.887797 0.514297 0.590995 0.043 Uiso 1 1 calc R U . . .
H43C H 0.783159 0.466602 0.633099 0.043 Uiso 1 1 calc R U . . .
C44 C 0.5995(9) 0.6643(6) 0.4511(2) 0.034(2) Uani 1 1 d . . . . .
H44A H 0.701355 0.678199 0.445335 0.051 Uiso 1 1 calc R U . . .
H44B H 0.541615 0.717635 0.446603 0.051 Uiso 1 1 calc R U . . .
H44C H 0.568646 0.620040 0.424799 0.051 Uiso 1 1 calc R U . . .
C45 C 0.2864(7) 0.6192(5) 0.6152(3) 0.0214(18) Uani 1 1 d . . . . .
H45A H 0.266151 0.567888 0.637819 0.032 Uiso 1 1 calc R U . . .
H45B H 0.209529 0.626026 0.588402 0.032 Uiso 1 1 calc R U . . .
H45C H 0.291175 0.671937 0.637758 0.032 Uiso 1 1 calc R U . . .
O101 O 0.7609(6) 0.1253(4) 0.7302(2) 0.0336(14) Uani 1 1 d D . . . .
H1W H 0.740(8) 0.172(4) 0.751(3) 0.050 Uiso 1 1 d D . . . .
H2W H 0.688(6) 0.121(6) 0.707(3) 0.050 Uiso 1 1 d D . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C12 1.994(7) . ?
Ir1 N1 2.042(5) . ?
Ir1 C24 2.044(7) . ?
Ir1 N13 2.049(5) . ?
Ir1 C36 2.097(7) . ?
Ir1 O25 2.181(4) . ?
N1 C2 1.349(8) . ?
N1 C6 1.374(7) . ?
C2 C3 1.369(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.468(10) . ?
C7 C8 1.406(8) . ?
C7 C12 1.416(9) . ?
C8 C9 1.372(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(10) . ?
C11 H11 0.9500 . ?
N13 C14 1.353(9) . ?
N13 C18 1.367(9) . ?
C14 C15 1.370(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.450(10) . ?
C19 C20 1.397(9) . ?
C19 C24 1.418(9) . ?
C20 C21 1.371(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(10) . ?
C23 H23 0.9500 . ?
O25 C26 1.260(8) . ?
C26 O27 1.251(8) . ?
C26 C28 1.523(9) . ?
C28 N32 1.484(8) . ?
C28 C28B 1.524(9) . ?
C28 H28 1.0000 . ?
C28B C29 1.532(9) . ?
C28B H00A 0.9900 . ?
C28B H00B 0.9900 . ?
C29 C30 1.516(10) . ?
C29 C31 1.521(9) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N32 C36 1.378(8) . ?
N32 C33 1.378(8) . ?
C33 C34 1.335(8) . ?
C33 H33 0.9500 . ?
C34 N35 1.382(8) . ?
C34 H34 0.9500 . ?
N35 C36 1.372(9) . ?
N35 C37 1.455(8) . ?
C37 C42 1.397(9) . ?
C37 C38 1.398(9) . ?
C38 C39 1.390(10) . ?
C38 C43 1.503(9) . ?
C39 C40 1.384(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(10) . ?
C40 C44 1.519(8) . ?
C41 C42 1.399(8) . ?
C41 H41 0.9500 . ?
C42 C45 1.494(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O101 H1W 0.90(3) . ?
O101 H2W 0.89(3) . ?

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
C12 Ir1 N1 80.8(3) . . ?
C12 Ir1 C24 88.4(3) . . ?
N1 Ir1 C24 94.7(2) . . ?
C12 Ir1 N13 93.7(3) . . ?
N1 Ir1 N13 172.5(2) . . ?
C24 Ir1 N13 80.0(3) . . ?
C12 Ir1 C36 101.9(3) . . ?
N1 Ir1 C36 92.6(2) . . ?
C24 Ir1 C36 168.2(2) . . ?
N13 Ir1 C36 93.5(2) . . ?
C12 Ir1 O25 169.1(2) . . ?
N1 Ir1 O25 90.75(19) . . ?
C24 Ir1 O25 85.4(2) . . ?
N13 Ir1 O25 94.05(19) . . ?
C36 Ir1 O25 85.3(2) . . ?
C2 N1 C6 119.1(6) . . ?
C2 N1 Ir1 125.2(4) . . ?
C6 N1 Ir1 115.7(5) . . ?
N1 C2 C3 122.1(6) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C5 120.0(6) . . ?
N1 C6 C7 113.6(6) . . ?
C5 C6 C7 126.3(5) . . ?
C8 C7 C12 122.0(7) . . ?
C8 C7 C6 122.9(6) . . ?
C12 C7 C6 115.0(6) . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.4(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 121.5(7) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 121.4(7) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 115.8(6) . . ?
C11 C12 Ir1 129.0(5) . . ?
C7 C12 Ir1 114.8(5) . . ?
C14 N13 C18 119.6(6) . . ?
C14 N13 Ir1 124.8(5) . . ?
C18 N13 Ir1 115.6(5) . . ?
N13 C14 C15 122.2(7) . . ?
N13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 118.8(7) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.4(8) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N13 C18 C17 119.1(7) . . ?
N13 C18 C19 114.9(6) . . ?
C17 C18 C19 126.0(7) . . ?
C20 C19 C24 121.3(7) . . ?
C20 C19 C18 123.4(6) . . ?
C24 C19 C18 115.3(6) . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.6(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.5(7) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 121.5(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 116.8(6) . . ?
C23 C24 Ir1 129.6(5) . . ?
C19 C24 Ir1 113.5(5) . . ?
C26 O25 Ir1 129.4(4) . . ?
O27 C26 O25 123.1(6) . . ?
O27 C26 C28 116.3(6) . . ?
O25 C26 C28 120.5(6) . . ?
N32 C28 C26 113.0(5) . . ?
N32 C28 C28B 112.9(5) . . ?
C26 C28 C28B 109.3(6) . . ?
N32 C28 H28 107.1 . . ?
C26 C28 H28 107.1 . . ?
C28B C28 H28 107.1 . . ?
C28 C28B C29 114.9(6) . . ?
C28 C28B H00A 108.5 . . ?
C29 C28B H00A 108.5 . . ?
C28 C28B H00B 108.5 . . ?
C29 C28B H00B 108.5 . . ?
H00A C28B H00B 107.5 . . ?
C30 C29 C31 110.4(6) . . ?
C30 C29 C28B 110.4(6) . . ?
C31 C29 C28B 113.6(6) . . ?
C30 C29 H29 107.4 . . ?
C31 C29 H29 107.4 . . ?
C28B C29 H29 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 N32 C33 111.9(5) . . ?
C36 N32 C28 128.4(6) . . ?
C33 N32 C28 119.4(5) . . ?
C34 C33 N32 106.7(5) . . ?
C34 C33 H33 126.6 . . ?
N32 C33 H33 126.6 . . ?
C33 C34 N35 107.3(6) . . ?
C33 C34 H34 126.3 . . ?
N35 C34 H34 126.3 . . ?
C36 N35 C34 111.6(5) . . ?
C36 N35 C37 127.0(6) . . ?
C34 N35 C37 120.8(6) . . ?
N35 C36 N32 102.4(6) . . ?
N35 C36 Ir1 133.9(5) . . ?
N32 C36 Ir1 123.6(5) . . ?
C42 C37 C38 123.0(6) . . ?
C42 C37 N35 119.8(6) . . ?
C38 C37 N35 116.9(6) . . ?
C39 C38 C37 117.5(6) . . ?
C39 C38 C43 120.4(6) . . ?
C37 C38 C43 122.0(6) . . ?
C40 C39 C38 121.9(7) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C41 C40 C39 118.6(6) . . ?
C41 C40 C44 121.2(7) . . ?
C39 C40 C44 120.2(7) . . ?
C40 C41 C42 122.7(6) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C37 C42 C41 116.3(7) . . ?
C37 C42 C45 122.2(6) . . ?
C41 C42 C45 121.4(6) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H1W O101 H2W 105(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 0.1(11) . . . . ?
Ir1 N1 C2 C3 179.3(6) . . . . ?
N1 C2 C3 C4 0.0(12) . . . . ?
C2 C3 C4 C5 -0.6(12) . . . . ?
C3 C4 C5 C6 1.1(12) . . . . ?
C2 N1 C6 C5 0.4(10) . . . . ?
Ir1 N1 C6 C5 -178.9(6) . . . . ?
C2 N1 C6 C7 178.5(6) . . . . ?
Ir1 N1 C6 C7 -0.8(8) . . . . ?
C4 C5 C6 N1 -1.1(12) . . . . ?
C4 C5 C6 C7 -178.9(8) . . . . ?
N1 C6 C7 C8 -177.7(6) . . . . ?
C5 C6 C7 C8 0.2(12) . . . . ?
N1 C6 C7 C12 0.5(9) . . . . ?
C5 C6 C7 C12 178.4(7) . . . . ?
C12 C7 C8 C9 -2.6(11) . . . . ?
C6 C7 C8 C9 175.5(7) . . . . ?
C7 C8 C9 C10 0.1(11) . . . . ?
C8 C9 C10 C11 0.5(11) . . . . ?
C9 C10 C11 C12 1.3(12) . . . . ?
C10 C11 C12 C7 -3.6(11) . . . . ?
C10 C11 C12 Ir1 -176.6(6) . . . . ?
C8 C7 C12 C11 4.2(11) . . . . ?
C6 C7 C12 C11 -174.0(7) . . . . ?
C8 C7 C12 Ir1 178.2(6) . . . . ?
C6 C7 C12 Ir1 0.0(8) . . . . ?
C18 N13 C14 C15 2.7(10) . . . . ?
Ir1 N13 C14 C15 -178.2(5) . . . . ?
N13 C14 C15 C16 1.5(11) . . . . ?
C14 C15 C16 C17 -3.0(11) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C14 N13 C18 C17 -5.4(10) . . . . ?
Ir1 N13 C18 C17 175.4(5) . . . . ?
C14 N13 C18 C19 172.8(6) . . . . ?
Ir1 N13 C18 C19 -6.4(7) . . . . ?
C16 C17 C18 N13 3.9(11) . . . . ?
C16 C17 C18 C19 -174.1(7) . . . . ?
N13 C18 C19 C20 -177.2(6) . . . . ?
C17 C18 C19 C20 0.9(11) . . . . ?
N13 C18 C19 C24 0.0(9) . . . . ?
C17 C18 C19 C24 178.0(6) . . . . ?
C24 C19 C20 C21 0.5(10) . . . . ?
C18 C19 C20 C21 177.5(6) . . . . ?
C19 C20 C21 C22 0.3(11) . . . . ?
C20 C21 C22 C23 -1.0(11) . . . . ?
C21 C22 C23 C24 0.8(11) . . . . ?
C22 C23 C24 C19 0.0(9) . . . . ?
C22 C23 C24 Ir1 175.0(5) . . . . ?
C20 C19 C24 C23 -0.7(9) . . . . ?
C18 C19 C24 C23 -177.9(6) . . . . ?
C20 C19 C24 Ir1 -176.5(5) . . . . ?
C18 C19 C24 Ir1 6.3(7) . . . . ?
Ir1 O25 C26 O27 -153.6(5) . . . . ?
Ir1 O25 C26 C28 28.3(9) . . . . ?
O27 C26 C28 N32 130.8(6) . . . . ?
O25 C26 C28 N32 -51.0(8) . . . . ?
O27 C26 C28 C28B -102.6(7) . . . . ?
O25 C26 C28 C28B 75.6(7) . . . . ?
N32 C28 C28B C29 -172.5(6) . . . . ?
C26 C28 C28B C29 60.8(7) . . . . ?
C28 C28B C29 C30 -167.9(6) . . . . ?
C28 C28B C29 C31 67.5(8) . . . . ?
C26 C28 N32 C36 31.9(9) . . . . ?
C28B C28 N32 C36 -92.7(7) . . . . ?
C26 C28 N32 C33 -141.4(7) . . . . ?
C28B C28 N32 C33 93.9(7) . . . . ?
C36 N32 C33 C34 0.5(8) . . . . ?
C28 N32 C33 C34 174.9(6) . . . . ?
N32 C33 C34 N35 -1.4(9) . . . . ?
C33 C34 N35 C36 1.9(9) . . . . ?
C33 C34 N35 C37 -169.1(6) . . . . ?
C34 N35 C36 N32 -1.5(7) . . . . ?
C37 N35 C36 N32 168.8(5) . . . . ?
C34 N35 C36 Ir1 175.9(5) . . . . ?
C37 N35 C36 Ir1 -13.8(9) . . . . ?
C33 N32 C36 N35 0.6(7) . . . . ?
C28 N32 C36 N35 -173.2(5) . . . . ?
C33 N32 C36 Ir1 -177.2(5) . . . . ?
C28 N32 C36 Ir1 9.1(8) . . . . ?
C36 N35 C37 C42 95.5(8) . . . . ?
C34 N35 C37 C42 -95.0(8) . . . . ?
C36 N35 C37 C38 -90.0(8) . . . . ?
C34 N35 C37 C38 79.5(8) . . . . ?
C42 C37 C38 C39 -0.3(11) . . . . ?
N35 C37 C38 C39 -174.5(6) . . . . ?
C42 C37 C38 C43 176.3(7) . . . . ?
N35 C37 C38 C43 2.1(10) . . . . ?
C37 C38 C39 C40 0.0(11) . . . . ?
C43 C38 C39 C40 -176.7(7) . . . . ?
C38 C39 C40 C41 0.3(11) . . . . ?
C38 C39 C40 C44 177.9(7) . . . . ?
C39 C40 C41 C42 -0.3(10) . . . . ?
C44 C40 C41 C42 -177.9(7) . . . . ?
C38 C37 C42 C41 0.2(10) . . . . ?
N35 C37 C42 C41 174.4(6) . . . . ?
C38 C37 C42 C45 -177.1(6) . . . . ?
N35 C37 C42 C45 -2.9(10) . . . . ?
C40 C41 C42 C37 0.0(10) . . . . ?
C40 C41 C42 C45 177.3(6) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 2 (RT526IS3)                                  #
#------------------------------------------------------------------------------#



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#                            END OF GLOBAL CIF FILE                            #
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