# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_IrL2_Cl
_database_code_depnum_ccdc_archive 'CCDC 2038307'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla la Mancha
Spain
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H27 Ir N5 S, 0.5(C H2 Cl2), Cl'
_chemical_formula_sum            'C37.50 H28 Cl2 Ir N5 S'
_chemical_formula_weight         843.81

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'
S S 0.1246 0.1234 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   12.5200(11)
_cell_length_b                   15.1527(12)
_cell_length_c                   18.3721(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.752(3)
_cell_angle_gamma                90
_cell_volume                     3412.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.521
_cell_measurement_theta_max      27.499

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.165
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture - PhotonIII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61777
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7859
_reflns_number_gt                5465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service V6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_bruker_data_scaling   
'SADABS-2016/2-BrukerAXS area detector scaling and absorption correction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2013.3 (Farrugia, 2013)'
_computing_publication_material  'WINGX v2013.3 (Farrugia, 2013)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+63.9897P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7859
_refine_ls_number_parameters     420
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1763
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.43570(3) 0.28688(2) 0.58917(2) 0.03001(13) Uani 1 1 d . . . . .
Cl1 Cl 0.8799(4) 0.4076(3) 0.9386(4) 0.118(2) Uani 1 1 d . . . . .
N1 N 0.3026(6) 0.2115(5) 0.5252(4) 0.0299(16) Uani 1 1 d . . . . .
N2 N 0.3155(6) 0.3855(5) 0.5476(4) 0.0311(17) Uani 1 1 d . . . . .
N3 N 0.0528(7) 0.4059(6) 0.4127(6) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.0260 0.3552 0.3941 0.058 Uiso 1 1 calc R U . . .
N4 N 0.5057(6) 0.2903(4) 0.4981(4) 0.0218(13) Uani 1 1 d . . . . .
N5 N 0.3781(7) 0.2829(5) 0.6860(4) 0.0284(16) Uani 1 1 d . . . . .
S1 S 0.1112(2) 0.20461(17) 0.4427(2) 0.0509(7) Uani 1 1 d . . . . .
C1 C 0.2827(9) 0.1230(6) 0.5107(6) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.1810(11) 0.1075(7) 0.4673(8) 0.057(3) Uani 1 1 d . . . . .
H2 H 0.1529 0.0505 0.4527 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2185(8) 0.2621(7) 0.4911(6) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.3625(10) 0.0544(6) 0.5419(6) 0.046(3) Uani 1 1 d . . . . .
H4A H 0.4213 0.0530 0.5139 0.069 Uiso 1 1 calc R U . . .
H4B H 0.3262 -0.0032 0.5383 0.069 Uiso 1 1 calc R U . . .
H4C H 0.3931 0.0677 0.5942 0.069 Uiso 1 1 calc R U . . .
C5 C 0.2242(7) 0.3571(6) 0.5004(5) 0.0305(19) Uani 1 1 d . . . . .
C6 C 0.1478(9) 0.4175(7) 0.4649(6) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.0071(10) 0.4882(7) 0.3949(7) 0.049(3) Uani 1 1 d . . . . .
C8 C -0.0881(12) 0.5087(9) 0.3442(8) 0.070(4) Uani 1 1 d . . . . .
H8 H -0.1322 0.4638 0.3171 0.084 Uiso 1 1 calc R U . . .
C9 C -0.1160(12) 0.5961(9) 0.3347(8) 0.067(4) Uani 1 1 d . . . . .
H9 H -0.1799 0.6120 0.2997 0.081 Uiso 1 1 calc R U . . .
C10 C -0.0527(10) 0.6621(8) 0.3751(7) 0.052(3) Uani 1 1 d . . . . .
H10 H -0.0752 0.7219 0.3677 0.062 Uiso 1 1 calc R U . . .
C11 C 0.0411(9) 0.6429(7) 0.4251(7) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.0839 0.6885 0.4520 0.057 Uiso 1 1 calc R U . . .
C12 C 0.0725(9) 0.5544(7) 0.4356(7) 0.044(3) Uani 1 1 d . . . . .
C13 C 0.1625(9) 0.5081(7) 0.4819(6) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.2523(9) 0.5356(6) 0.5326(6) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.2626 0.5960 0.5458 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3267(9) 0.4729(6) 0.5638(6) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.3894 0.4917 0.5986 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4728(8) 0.3432(6) 0.4395(5) 0.0305(19) Uani 1 1 d . . . . .
H16 H 0.4145 0.3833 0.4398 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5224(8) 0.3408(6) 0.3781(5) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.4978 0.3789 0.3371 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6074(9) 0.2828(7) 0.3769(5) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.6410 0.2801 0.3350 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6431(9) 0.2281(6) 0.4388(5) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.7011 0.1876 0.4392 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5923(8) 0.2340(6) 0.5001(5) 0.0297(19) Uani 1 1 d . . . . .
C21 C 0.6203(9) 0.1824(6) 0.5690(5) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.5516(8) 0.1937(6) 0.6196(5) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.5729(9) 0.1429(6) 0.6835(5) 0.036(2) Uani 1 1 d . . . . .
H23 H 0.5259 0.1478 0.7179 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6602(10) 0.0852(6) 0.6990(6) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.6735 0.0526 0.7441 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7278(10) 0.0751(7) 0.6491(6) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.7868 0.0345 0.6590 0.051 Uiso 1 1 calc R U . . .
C26 C 0.7089(9) 0.1247(6) 0.5844(6) 0.038(2) Uani 1 1 d . . . . .
H26 H 0.7565 0.1194 0.5504 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2981(9) 0.2301(6) 0.6986(6) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.2654 0.1895 0.6612 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2619(10) 0.2329(7) 0.7645(7) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.2061 0.1939 0.7728 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3071(10) 0.2927(7) 0.8183(6) 0.046(3) Uani 1 1 d . . . . .
H29 H 0.2813 0.2968 0.8634 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3910(10) 0.3470(7) 0.8060(6) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.4225 0.3891 0.8425 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4287(10) 0.3396(6) 0.7401(5) 0.038(2) Uani 1 1 d . . . . .
C32 C 0.5220(9) 0.3864(6) 0.7222(5) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.5442(9) 0.3697(6) 0.6494(5) 0.035(2) Uani 1 1 d . . . . .
C34 C 0.6321(9) 0.4133(6) 0.6314(5) 0.038(2) Uani 1 1 d . . . . .
H34 H 0.6481 0.4050 0.5835 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6974(10) 0.4688(7) 0.6813(6) 0.049(3) Uani 1 1 d . . . . .
H35 H 0.7568 0.4977 0.6664 0.059 Uiso 1 1 calc R U . . .
C36 C 0.6795(10) 0.4836(7) 0.7511(6) 0.049(3) Uani 1 1 d . . . . .
H36 H 0.7268 0.5207 0.7848 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5899(10) 0.4430(7) 0.7720(6) 0.045(3) Uani 1 1 d . . . . .
H37 H 0.5750 0.4537 0.8199 0.054 Uiso 1 1 calc R U . . .
C41 C 1.020(2) 0.1083(16) 0.7177(10) 0.051(6) Uiso 0.5 1 d D . P A 1
H41A H 0.9708 0.0595 0.7257 0.062 Uiso 0.5 1 calc R U P A 1
H41B H 1.0920 0.0925 0.7480 0.062 Uiso 0.5 1 calc R U P A 1
Cl42 Cl 1.0383(12) 0.0877(10) 0.6214(7) 0.138(4) Uiso 0.5 1 d D . P A 1
Cl41 Cl 0.979(3) 0.193(2) 0.7680(19) 0.324(16) Uiso 0.5 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C33 2.008(10) . ?
Ir1 C22 2.020(9) . ?
Ir1 N4 2.042(7) . ?
Ir1 N5 2.052(7) . ?
Ir1 N2 2.148(8) . ?
Ir1 N1 2.159(7) . ?
N1 C3 1.349(13) . ?
N1 C1 1.380(11) . ?
N2 C5 1.357(12) . ?
N2 C15 1.359(11) . ?
N3 C6 1.377(13) . ?
N3 C7 1.384(13) . ?
N4 C16 1.337(11) . ?
N4 C20 1.375(11) . ?
N5 C27 1.339(13) . ?
N5 C31 1.369(12) . ?
S1 C3 1.693(10) . ?
S1 C2 1.724(12) . ?
C1 C2 1.379(16) . ?
C1 C4 1.475(14) . ?
C3 C5 1.450(13) . ?
C5 C6 1.387(13) . ?
C6 C13 1.412(14) . ?
C7 C8 1.391(17) . ?
C7 C12 1.409(16) . ?
C8 C9 1.372(18) . ?
C9 C10 1.393(19) . ?
C10 C11 1.366(16) . ?
C11 C12 1.400(14) . ?
C12 C13 1.446(15) . ?
C13 C14 1.372(15) . ?
C14 C15 1.370(14) . ?
C16 C17 1.394(13) . ?
C17 C18 1.383(15) . ?
C18 C19 1.404(14) . ?
C19 C20 1.405(13) . ?
C20 C21 1.468(13) . ?
C21 C26 1.396(14) . ?
C21 C22 1.399(14) . ?
C22 C23 1.383(13) . ?
C23 C24 1.384(15) . ?
C24 C25 1.376(17) . ?
C25 C26 1.385(14) . ?
C27 C28 1.377(14) . ?
C28 C29 1.375(17) . ?
C29 C30 1.389(17) . ?
C30 C31 1.392(14) . ?
C31 C32 1.459(15) . ?
C32 C37 1.408(14) . ?
C32 C33 1.444(13) . ?
C33 C34 1.380(15) . ?
C34 C35 1.381(14) . ?
C35 C36 1.365(17) . ?
C36 C37 1.399(17) . ?
C41 Cl41 1.721(18) . ?
C41 Cl42 1.857(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 Ir1 C22 85.2(4) . . ?
C33 Ir1 N4 94.6(4) . . ?
C22 Ir1 N4 80.8(3) . . ?
C33 Ir1 N5 81.9(4) . . ?
C22 Ir1 N5 95.7(3) . . ?
N4 Ir1 N5 175.3(3) . . ?
C33 Ir1 N2 96.2(3) . . ?
C22 Ir1 N2 175.1(4) . . ?
N4 Ir1 N2 94.4(3) . . ?
N5 Ir1 N2 89.1(3) . . ?
C33 Ir1 N1 172.2(3) . . ?
C22 Ir1 N1 102.2(3) . . ?
N4 Ir1 N1 88.9(3) . . ?
N5 Ir1 N1 95.0(3) . . ?
N2 Ir1 N1 76.5(3) . . ?
C3 N1 C1 111.6(8) . . ?
C3 N1 Ir1 113.3(6) . . ?
C1 N1 Ir1 135.0(7) . . ?
C5 N2 C15 119.0(8) . . ?
C5 N2 Ir1 116.4(6) . . ?
C15 N2 Ir1 124.5(7) . . ?
C6 N3 C7 107.8(9) . . ?
C16 N4 C20 120.4(8) . . ?
C16 N4 Ir1 124.1(6) . . ?
C20 N4 Ir1 115.5(6) . . ?
C27 N5 C31 120.1(8) . . ?
C27 N5 Ir1 125.2(7) . . ?
C31 N5 Ir1 114.7(7) . . ?
C3 S1 C2 89.7(5) . . ?
C2 C1 N1 112.7(9) . . ?
C2 C1 C4 125.3(9) . . ?
N1 C1 C4 122.0(9) . . ?
C1 C2 S1 111.4(8) . . ?
N1 C3 C5 119.6(9) . . ?
N1 C3 S1 114.4(7) . . ?
C5 C3 S1 126.0(8) . . ?
N2 C5 C6 120.1(9) . . ?
N2 C5 C3 113.9(8) . . ?
C6 C5 C3 126.0(9) . . ?
N3 C6 C5 131.1(10) . . ?
N3 C6 C13 109.5(9) . . ?
C5 C6 C13 119.4(10) . . ?
N3 C7 C8 128.0(11) . . ?
N3 C7 C12 110.4(10) . . ?
C8 C7 C12 121.6(11) . . ?
C9 C8 C7 117.5(13) . . ?
C8 C9 C10 121.5(12) . . ?
C11 C10 C9 121.5(11) . . ?
C10 C11 C12 118.4(11) . . ?
C11 C12 C7 119.4(11) . . ?
C11 C12 C13 135.2(11) . . ?
C7 C12 C13 105.4(9) . . ?
C14 C13 C6 119.8(10) . . ?
C14 C13 C12 133.2(10) . . ?
C6 C13 C12 106.9(9) . . ?
C15 C14 C13 117.9(9) . . ?
N2 C15 C14 123.6(9) . . ?
N4 C16 C17 121.3(9) . . ?
C18 C17 C16 120.0(9) . . ?
C17 C18 C19 118.8(9) . . ?
C18 C19 C20 119.3(9) . . ?
N4 C20 C19 120.1(8) . . ?
N4 C20 C21 113.7(8) . . ?
C19 C20 C21 126.2(9) . . ?
C26 C21 C22 120.8(9) . . ?
C26 C21 C20 123.3(9) . . ?
C22 C21 C20 115.9(9) . . ?
C23 C22 C21 117.2(9) . . ?
C23 C22 Ir1 128.8(8) . . ?
C21 C22 Ir1 113.9(7) . . ?
C22 C23 C24 122.3(10) . . ?
C25 C24 C23 120.0(9) . . ?
C24 C25 C26 119.4(10) . . ?
C25 C26 C21 120.2(10) . . ?
N5 C27 C28 121.7(10) . . ?
C29 C28 C27 119.5(11) . . ?
C28 C29 C30 119.2(9) . . ?
C29 C30 C31 119.7(10) . . ?
N5 C31 C30 119.6(10) . . ?
N5 C31 C32 114.5(8) . . ?
C30 C31 C32 125.8(10) . . ?
C37 C32 C33 120.3(10) . . ?
C37 C32 C31 123.8(9) . . ?
C33 C32 C31 116.0(8) . . ?
C34 C33 C32 116.8(9) . . ?
C34 C33 Ir1 130.6(7) . . ?
C32 C33 Ir1 112.5(8) . . ?
C33 C34 C35 121.8(10) . . ?
C36 C35 C34 122.3(12) . . ?
C35 C36 C37 118.8(10) . . ?
C36 C37 C32 120.1(10) . . ?
Cl41 C41 Cl42 138.2(19) . . ?

_refine_diff_density_max         5.192
_refine_diff_density_min         -2.911
_refine_diff_density_rms         0.218

_shelxl_version_number           2013-4




####################################################################### 
# 
# 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_IrL3_Cl
_database_code_depnum_ccdc_archive 'CCDC 2038308'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla la Mancha
Spain
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H27 Ir N5 S, Cl, 0.5(C H4 O), 0.75(H2 O)'
_chemical_formula_sum            'C40.50 H30.50 Cl Ir N5 O1.25 S'
_chemical_formula_weight         866.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4860(6)
_cell_length_b                   13.6234(7)
_cell_length_c                   24.6492(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.847(3)
_cell_angle_gamma                90
_cell_volume                     3458.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      3.652
_cell_measurement_theta_max      66.537

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             1714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.081
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_process_details   SADABS


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30708
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.651
_diffrn_reflns_theta_max         66.641
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6111
_reflns_number_gt                4603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+33.8202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6111
_refine_ls_number_parameters     493
_refine_ls_number_restraints     597
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7421(10) 0.3071(8) 0.3619(4) 0.054(2) Uani 1 1 d . U . . .
C2 C 0.8063(10) 0.2342(8) 0.3376(5) 0.060(3) Uani 1 1 d . U . . .
H2 H 0.7602 0.1913 0.3104 0.073 Uiso 1 1 calc R U . . .
C3 C 0.9402(11) 0.2268(9) 0.3546(5) 0.069(3) Uani 1 1 d . U . . .
H3 H 0.9864 0.1786 0.3382 0.083 Uiso 1 1 calc R U . . .
C4 C 1.0083(11) 0.2883(9) 0.3951(5) 0.067(3) Uani 1 1 d . U . . .
H4 H 1.0994 0.2805 0.4064 0.081 Uiso 1 1 calc R U . . .
C5 C 0.9456(11) 0.3595(9) 0.4188(5) 0.066(3) Uani 1 1 d . U . . .
H5 H 0.9924 0.4013 0.4464 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8111(10) 0.3702(8) 0.4017(4) 0.058(2) Uani 1 1 d . U . . .
C7 C 0.5809(9) 0.4017(7) 0.3795(4) 0.050(2) Uani 1 1 d . U . . .
C8 C 0.4467(9) 0.4350(7) 0.3742(4) 0.048(2) Uani 1 1 d . U . . .
C9 C 0.4031(10) 0.5125(7) 0.4025(4) 0.052(2) Uani 1 1 d . U . . .
C10 C 0.3762(11) 0.6427(8) 0.4556(4) 0.056(2) Uani 1 1 d . U . . .
C11 C 0.3978(12) 0.7221(8) 0.4916(4) 0.063(3) Uani 1 1 d . U . . .
H11 H 0.4829 0.7394 0.5100 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2913(13) 0.7743(9) 0.4995(5) 0.068(3) Uani 1 1 d . U . . .
H12 H 0.3035 0.8295 0.5235 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1665(13) 0.7497(9) 0.4738(5) 0.068(3) Uani 1 1 d . U . . .
H13 H 0.0949 0.7872 0.4808 0.081 Uiso 1 1 calc R U . . .
C14 C 0.1453(12) 0.6703(9) 0.4377(5) 0.065(3) Uani 1 1 d . U . . .
H14 H 0.0599 0.6528 0.4200 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2521(10) 0.6170(7) 0.4280(4) 0.052(2) Uani 1 1 d . U . . .
C16 C 0.2681(10) 0.5346(7) 0.3927(4) 0.053(2) Uani 1 1 d . U . . .
C17 C 0.1865(10) 0.4808(7) 0.3544(4) 0.053(2) Uani 1 1 d . U . . .
H17 H 0.0962 0.4951 0.3464 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2355(9) 0.4061(7) 0.3275(4) 0.051(2) Uani 1 1 d . U . . .
H18 H 0.1775 0.3691 0.3010 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5461(10) 0.4098(8) 0.2242(5) 0.059(2) Uani 1 1 d . U . . .
H19 H 0.6187 0.4128 0.2537 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5482(12) 0.4644(9) 0.1769(5) 0.073(3) Uani 1 1 d . U . . .
H20 H 0.6202 0.5053 0.1743 0.087 Uiso 1 1 calc R U . . .
C21 C 0.4443(12) 0.4583(10) 0.1339(5) 0.076(3) Uani 1 1 d . U . . .
H21 H 0.4427 0.4948 0.1010 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3424(12) 0.3982(9) 0.1396(5) 0.071(3) Uani 1 1 d . U . . .
H22 H 0.2698 0.3936 0.1102 0.085 Uiso 1 1 calc R U . . .
C23 C 0.3430(11) 0.3447(8) 0.1867(4) 0.058(2) Uani 1 1 d . U . . .
C24 C 0.2446(5) 0.2766(4) 0.1982(3) 0.053(2) Uani 1 1 d G U . . .
C29 C 0.1260(6) 0.2640(5) 0.1627(2) 0.060(2) Uani 1 1 d G U . . .
H29 H 0.1067 0.3006 0.1294 0.072 Uiso 1 1 calc R U . . .
C28 C 0.0358(5) 0.1978(5) 0.1760(3) 0.063(2) Uani 1 1 d G U . . .
H28 H -0.0453 0.1892 0.1517 0.076 Uiso 1 1 calc R U . . .
C27 C 0.0641(6) 0.1443(5) 0.2248(3) 0.061(3) Uani 1 1 d G U . . .
H27 H 0.0024 0.0991 0.2339 0.074 Uiso 1 1 calc R U . . .
C26 C 0.1826(6) 0.1569(5) 0.2603(2) 0.059(2) Uani 1 1 d G U . . .
H26 H 0.2020 0.1203 0.2937 0.071 Uiso 1 1 calc R U . . .
C25 C 0.2729(5) 0.2231(5) 0.2470(2) 0.050(2) Uani 1 1 d G U . . .
C34A C 0.472(3) 0.071(2) 0.3519(13) 0.063(6) Uani 0.5 1 d . U P A 2
C35 C 0.547(2) 0.0697(15) 0.2881(7) 0.053(5) Uani 0.5 1 d G U P B 1
C40 C 0.603(2) -0.0124(12) 0.2686(7) 0.059(5) Uani 0.5 1 d G U P B 1
H40 H 0.6123 -0.0713 0.2896 0.070 Uiso 0.5 1 calc R U P B 1
C39 C 0.645(2) -0.0084(14) 0.2184(7) 0.061(6) Uani 0.5 1 d G U P B 1
H39 H 0.6830 -0.0645 0.2052 0.074 Uiso 0.5 1 calc R U P B 1
C38 C 0.631(2) 0.0778(16) 0.1877(7) 0.060(6) Uani 0.5 1 d G U P B 1
H38 H 0.6595 0.0806 0.1534 0.072 Uiso 0.5 1 calc R U P B 1
C37 C 0.575(3) 0.1599(14) 0.2071(8) 0.055(5) Uani 0.5 1 d G U P B 1
H37 H 0.5652 0.2188 0.1861 0.066 Uiso 0.5 1 calc R U P B 1
C36 C 0.533(3) 0.1559(14) 0.2573(8) 0.056(5) Uani 0.5 1 d G U P B 1
Ir1 Ir 0.44341(4) 0.26387(3) 0.29613(2) 0.05140(18) Uani 1 1 d . U . . .
N1 N 0.6101(8) 0.3274(6) 0.3497(3) 0.0504(17) Uani 1 1 d . U . . .
N2 N 0.3611(8) 0.3830(6) 0.3369(3) 0.0510(17) Uani 1 1 d . U . . .
N3 N 0.4672(8) 0.5777(6) 0.4407(3) 0.0548(19) Uani 1 1 d . U . . .
H3A H 0.5513 0.5785 0.4537 0.066 Uiso 1 1 calc R U . . .
N4 N 0.438(3) 0.1581(13) 0.3499(9) 0.055(5) Uani 0.5 1 d G U P B 1
C30 C 0.387(3) 0.1671(15) 0.3977(9) 0.051(6) Uani 0.5 1 d G U P B 1
H30 H 0.3440 0.2258 0.4047 0.061 Uiso 0.5 1 calc R U P B 1
C31 C 0.399(2) 0.0902(17) 0.4354(8) 0.060(6) Uani 0.5 1 d G U P B 1
H31 H 0.3637 0.0964 0.4681 0.072 Uiso 0.5 1 calc R U P B 1
C32 C 0.462(2) 0.0043(14) 0.4253(8) 0.064(6) Uani 0.5 1 d G U P B 1
H32 H 0.4697 -0.0483 0.4510 0.077 Uiso 0.5 1 calc R U P B 1
C33 C 0.513(2) -0.0048(13) 0.3774(8) 0.062(6) Uani 0.5 1 d G U P B 1
H33 H 0.5561 -0.0635 0.3705 0.074 Uiso 0.5 1 calc R U P B 1
C34 C 0.501(2) 0.0721(14) 0.3398(7) 0.048(4) Uani 0.5 1 d G U P B 1
N5 N 0.4453(8) 0.3531(6) 0.2295(4) 0.0554(18) Uani 1 1 d . U . . .
S1 S 0.7105(2) 0.4544(2) 0.42365(11) 0.0594(7) Uani 1 1 d . U . . .
Cl1 Cl 0.7373(3) 0.6836(4) 0.48828(18) 0.1082(13) Uani 1 1 d . . . . .
N4A N 0.429(3) 0.1635(17) 0.3603(11) 0.054(4) Uani 0.5 1 d . U P A 2
C30A C 0.364(4) 0.177(3) 0.4004(15) 0.068(8) Uani 0.5 1 d . U P A 2
H30A H 0.3211 0.2382 0.4019 0.081 Uiso 0.5 1 calc R U P A 2
C31A C 0.355(3) 0.109(2) 0.4400(12) 0.066(6) Uani 0.5 1 d . U P A 2
H31A H 0.3111 0.1242 0.4695 0.079 Uiso 0.5 1 calc R U P A 2
C32A C 0.411(3) 0.018(2) 0.4362(11) 0.067(6) Uani 0.5 1 d . U P A 2
H32A H 0.4062 -0.0304 0.4635 0.081 Uiso 0.5 1 calc R U P A 2
C33A C 0.472(3) -0.002(2) 0.3934(13) 0.073(7) Uani 0.5 1 d . U P A 2
H33A H 0.5143 -0.0633 0.3912 0.087 Uiso 0.5 1 calc R U P A 2
C35A C 0.524(2) 0.0606(16) 0.3015(8) 0.057(5) Uani 0.5 1 d G U P A 2
C40A C 0.575(3) -0.0267(13) 0.2855(8) 0.070(7) Uani 0.5 1 d G U P A 2
H40A H 0.5730 -0.0844 0.3070 0.085 Uiso 0.5 1 calc R U P A 2
C39A C 0.628(2) -0.0295(13) 0.2380(8) 0.062(6) Uani 0.5 1 d G U P A 2
H39A H 0.6629 -0.0892 0.2270 0.075 Uiso 0.5 1 calc R U P A 2
C38A C 0.631(2) 0.0549(15) 0.2065(7) 0.057(5) Uani 0.5 1 d G U P A 2
H38A H 0.6673 0.0529 0.1741 0.069 Uiso 0.5 1 calc R U P A 2
C37A C 0.580(2) 0.1421(13) 0.2226(8) 0.057(5) Uani 0.5 1 d G U P A 2
H37A H 0.5818 0.1998 0.2011 0.069 Uiso 0.5 1 calc R U P A 2
C36A C 0.527(3) 0.1450(14) 0.2700(9) 0.055(4) Uani 0.5 1 d G U P A 2
O3 O 0.9074 -0.1023 0.5173 0.035 Uiso 0.25 1 d . . P C 2
H3B H 0.9051 -0.0707 0.4865 0.053 Uiso 0.25 1 d . U P D 2
H3C H 0.9694 -0.1456 0.5213 0.053 Uiso 0.25 1 d . U P E 2
O1 O 0.7550 -0.1553 0.4030 0.050 Uiso 0.5 1 d . . P . .
H1 H 0.7590 -0.1560 0.4374 0.075 Uiso 0.5 1 d . U P . .
C51 C 0.8278 -0.2331 0.3880 0.078 Uiso 0.5 1 d . . P . .
H51A H 0.7739 -0.2716 0.3587 0.117 Uiso 0.5 1 d . U P . .
H51B H 0.8572 -0.2751 0.4202 0.117 Uiso 0.5 1 d . U P . .
H51C H 0.9032 -0.2072 0.3745 0.117 Uiso 0.5 1 d . U P . .
O2 O 0.8208 0.0258 0.4480 0.073 Uiso 0.25 1 d . . P F 1
H2A H 0.7368 0.0319 0.4407 0.110 Uiso 0.25 1 d . U P G 1
H2B H 0.8417 0.0116 0.4164 0.110 Uiso 0.25 1 d . U P H 1
O4 O 0.8558 0.0230 0.4844 0.128 Uiso 0.25 1 d . . P I 3
H4A H 0.8837 0.0327 0.4538 0.192 Uiso 0.25 1 d . U P J 3
H4B H 0.9251 0.0079 0.5084 0.192 Uiso 0.25 1 d . U P K 3


_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
C1 N1 1.387(13) . ?
C1 C2 1.396(15) . ?
C1 C6 1.399(14) . ?
C2 C3 1.392(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(15) . ?
C5 H5 0.9500 . ?
C6 S1 1.715(12) . ?
C7 N1 1.320(13) . ?
C7 C8 1.461(13) . ?
C7 S1 1.729(9) . ?
C8 N2 1.357(12) . ?
C8 C9 1.389(14) . ?
C9 N3 1.376(12) . ?
C9 C16 1.422(14) . ?
C10 C11 1.391(15) . ?
C10 C15 1.394(15) . ?
C10 N3 1.400(14) . ?
C11 C12 1.368(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.450(14) . ?
C16 C17 1.364(13) . ?
C17 C18 1.366(14) . ?
C17 H17 0.9500 . ?
C18 N2 1.332(12) . ?
C18 H18 0.9500 . ?
C19 N5 1.335(14) . ?
C19 C20 1.387(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(16) . ?
C22 H22 0.9500 . ?
C23 N5 1.360(12) . ?
C23 C24 1.455(12) . ?
C24 C29 1.3900 . ?
C24 C25 1.3900 . ?
C29 C28 1.3900 . ?
C29 H29 0.9500 . ?
C28 C27 1.3900 . ?
C28 H28 0.9500 . ?
C27 C26 1.3900 . ?
C27 H27 0.9500 . ?
C26 C25 1.3900 . ?
C26 H26 0.9500 . ?
C25 Ir1 2.039(4) . ?
C34A N4A 1.37(3) . ?
C34A C33A 1.43(4) . ?
C34A C35A 1.45(3) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C35 C34 1.443(18) . ?
C40 C39 1.3900 . ?
C40 H40 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39 0.9500 . ?
C38 C37 1.3900 . ?
C38 H38 0.9500 . ?
C37 C36 1.3900 . ?
C37 H37 0.9500 . ?
C36 Ir1 2.073(16) . ?
Ir1 N4 1.966(16) . ?
Ir1 C36A 2.002(17) . ?
Ir1 N5 2.047(9) . ?
Ir1 N4A 2.12(2) . ?
Ir1 N1 2.164(8) . ?
Ir1 N2 2.172(8) . ?
N3 H3A 0.8800 . ?
N4 C30 1.3900 . ?
N4 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
N4A C30A 1.31(3) . ?
C30A C31A 1.36(3) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.38(4) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.37(4) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C35A C40A 1.3900 . ?
C35A C36A 1.3900 . ?
C40A C39A 1.3900 . ?
C40A H40A 0.9500 . ?
C39A C38A 1.3900 . ?
C39A H39A 0.9500 . ?
C38A C37A 1.3900 . ?
C38A H38A 0.9500 . ?
C37A C36A 1.3900 . ?
C37A H37A 0.9500 . ?
O3 H3B 0.8703 . ?
O3 H3C 0.8697 . ?
O1 C51 1.3959 . ?
O1 H1 0.8400 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O2 H2A 0.8699 . ?
O2 H2B 0.8698 . ?
O4 H4A 0.8704 . ?
O4 H4B 0.8701 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 126.2(9) . . ?
N1 C1 C6 113.1(9) . . ?
C2 C1 C6 120.7(10) . . ?
C3 C2 C1 117.5(11) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 121.7(12) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.8(11) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.9(11) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 120.4(11) . . ?
C1 C6 S1 111.4(8) . . ?
C5 C6 S1 128.2(9) . . ?
N1 C7 C8 120.6(8) . . ?
N1 C7 S1 115.5(7) . . ?
C8 C7 S1 123.8(8) . . ?
N2 C8 C9 119.9(9) . . ?
N2 C8 C7 113.7(9) . . ?
C9 C8 C7 126.4(9) . . ?
N3 C9 C8 132.1(10) . . ?
N3 C9 C16 108.8(9) . . ?
C8 C9 C16 119.1(9) . . ?
C11 C10 C15 122.1(11) . . ?
C11 C10 N3 128.4(10) . . ?
C15 C10 N3 109.5(9) . . ?
C12 C11 C10 117.0(11) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C11 C12 C13 122.5(11) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 120.2(12) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 118.6(11) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C10 119.5(10) . . ?
C14 C15 C16 134.0(10) . . ?
C10 C15 C16 106.5(9) . . ?
C17 C16 C9 118.6(10) . . ?
C17 C16 C15 134.7(10) . . ?
C9 C16 C15 106.6(9) . . ?
C16 C17 C18 119.5(9) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N2 C18 C17 122.8(9) . . ?
N2 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
N5 C19 C20 122.1(10) . . ?
N5 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 118.7(12) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 118.5(12) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 121.6(11) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
N5 C23 C22 119.3(10) . . ?
N5 C23 C24 112.8(9) . . ?
C22 C23 C24 127.9(9) . . ?
C29 C24 C25 120.0 . . ?
C29 C24 C23 122.6(6) . . ?
C25 C24 C23 117.4(6) . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 Ir1 126.7(3) . . ?
C24 C25 Ir1 113.0(3) . . ?
N4A C34A C33A 119(3) . . ?
N4A C34A C35A 114(2) . . ?
C33A C34A C35A 126(2) . . ?
C40 C35 C36 120.0 . . ?
C40 C35 C34 123.7(12) . . ?
C36 C35 C34 116.3(12) . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 Ir1 129.0(9) . . ?
C35 C36 Ir1 111.0(9) . . ?
N4 Ir1 C25 93.9(9) . . ?
C36A Ir1 C25 88.6(8) . . ?
N4 Ir1 N5 169.2(7) . . ?
C36A Ir1 N5 98.7(6) . . ?
C25 Ir1 N5 79.9(3) . . ?
N4 Ir1 C36 82.1(8) . . ?
C25 Ir1 C36 87.4(8) . . ?
N5 Ir1 C36 88.7(6) . . ?
C36A Ir1 N4A 79.4(9) . . ?
C25 Ir1 N4A 95.1(8) . . ?
N5 Ir1 N4A 174.7(8) . . ?
N4 Ir1 N1 90.2(9) . . ?
C36A Ir1 N1 99.7(8) . . ?
C25 Ir1 N1 171.6(3) . . ?
N5 Ir1 N1 97.1(3) . . ?
C36 Ir1 N1 100.5(8) . . ?
N4A Ir1 N1 88.0(8) . . ?
N4 Ir1 N2 99.9(6) . . ?
C36A Ir1 N2 171.2(6) . . ?
C25 Ir1 N2 95.6(3) . . ?
N5 Ir1 N2 89.6(3) . . ?
C36 Ir1 N2 176.2(8) . . ?
N4A Ir1 N2 92.6(7) . . ?
N1 Ir1 N2 76.4(3) . . ?
C7 N1 C1 111.1(8) . . ?
C7 N1 Ir1 113.6(6) . . ?
C1 N1 Ir1 135.3(7) . . ?
C18 N2 C8 120.1(9) . . ?
C18 N2 Ir1 124.2(7) . . ?
C8 N2 Ir1 115.7(6) . . ?
C9 N3 C10 108.6(8) . . ?
C9 N3 H3A 125.7 . . ?
C10 N3 H3A 125.7 . . ?
C30 N4 C34 120.0 . . ?
C30 N4 Ir1 124.8(10) . . ?
C34 N4 Ir1 115.0(11) . . ?
N4 C30 C31 120.0 . . ?
N4 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 N4 120.0 . . ?
C33 C34 C35 124.8(13) . . ?
N4 C34 C35 115.2(13) . . ?
C19 N5 C23 119.7(10) . . ?
C19 N5 Ir1 123.3(7) . . ?
C23 N5 Ir1 116.6(7) . . ?
C6 S1 C7 88.9(5) . . ?
C30A N4A C34A 119(2) . . ?
C30A N4A Ir1 126.3(19) . . ?
C34A N4A Ir1 114(2) . . ?
N4A C30A C31A 124(3) . . ?
N4A C30A H30A 117.9 . . ?
C31A C30A H30A 117.9 . . ?
C30A C31A C32A 118(3) . . ?
C30A C31A H31A 120.9 . . ?
C32A C31A H31A 120.9 . . ?
C33A C32A C31A 120(3) . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C34A 118(3) . . ?
C32A C33A H33A 120.8 . . ?
C34A C33A H33A 120.8 . . ?
C40A C35A C36A 120.0 . . ?
C40A C35A C34A 123.5(15) . . ?
C36A C35A C34A 116.4(15) . . ?
C35A C40A C39A 120.0 . . ?
C35A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A Ir1 124.2(10) . . ?
C35A C36A Ir1 115.8(10) . . ?
H3B O3 H3C 109.4 . . ?
C51 O1 H1 109.5 . . ?
O1 C51 H51A 109.5 . . ?
O1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H2A O2 H2B 104.6 . . ?
H4A O4 H4B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 178.7(11) . . . . ?
C6 C1 C2 C3 0.4(17) . . . . ?
C1 C2 C3 C4 1.1(19) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 0.0(19) . . . . ?
N1 C1 C6 C5 179.8(10) . . . . ?
C2 C1 C6 C5 -1.7(17) . . . . ?
N1 C1 C6 S1 0.0(12) . . . . ?
C2 C1 C6 S1 178.5(9) . . . . ?
C4 C5 C6 C1 1.5(17) . . . . ?
C4 C5 C6 S1 -178.7(10) . . . . ?
N1 C7 C8 N2 -0.2(14) . . . . ?
S1 C7 C8 N2 179.8(7) . . . . ?
N1 C7 C8 C9 -179.4(10) . . . . ?
S1 C7 C8 C9 0.6(15) . . . . ?
N2 C8 C9 N3 -178.2(10) . . . . ?
C7 C8 C9 N3 0.9(18) . . . . ?
N2 C8 C9 C16 1.4(15) . . . . ?
C7 C8 C9 C16 -179.5(10) . . . . ?
C15 C10 C11 C12 0.6(17) . . . . ?
N3 C10 C11 C12 -179.6(11) . . . . ?
C10 C11 C12 C13 0.9(18) . . . . ?
C11 C12 C13 C14 -1.0(19) . . . . ?
C12 C13 C14 C15 -0.2(18) . . . . ?
C13 C14 C15 C10 1.6(16) . . . . ?
C13 C14 C15 C16 -177.3(11) . . . . ?
C11 C10 C15 C14 -1.8(16) . . . . ?
N3 C10 C15 C14 178.3(10) . . . . ?
C11 C10 C15 C16 177.4(10) . . . . ?
N3 C10 C15 C16 -2.5(11) . . . . ?
N3 C9 C16 C17 177.6(9) . . . . ?
C8 C9 C16 C17 -2.0(15) . . . . ?
N3 C9 C16 C15 -1.0(11) . . . . ?
C8 C9 C16 C15 179.4(9) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C10 C15 C16 C17 -176.2(12) . . . . ?
C14 C15 C16 C9 -178.9(12) . . . . ?
C10 C15 C16 C9 2.1(11) . . . . ?
C9 C16 C17 C18 1.4(15) . . . . ?
C15 C16 C17 C18 179.6(11) . . . . ?
C16 C17 C18 N2 -0.1(16) . . . . ?
N5 C19 C20 C21 -1.3(19) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 N5 1.6(18) . . . . ?
C21 C22 C23 C24 -178.4(11) . . . . ?
N5 C23 C24 C29 173.5(6) . . . . ?
C22 C23 C24 C29 -6.5(15) . . . . ?
N5 C23 C24 C25 -6.5(11) . . . . ?
C22 C23 C24 C25 173.5(10) . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C23 C24 C29 C28 -180.0(8) . . . . ?
C24 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C27 C26 C25 Ir1 173.1(5) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C26 180.0(7) . . . . ?
C29 C24 C25 Ir1 -174.0(4) . . . . ?
C23 C24 C25 Ir1 6.0(7) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C34 C35 C40 C39 -179.6(19) . . . . ?
C35 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C37 C36 Ir1 -178.7(19) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C37 179.6(18) . . . . ?
C40 C35 C36 Ir1 178.9(16) . . . . ?
C34 C35 C36 Ir1 -1.4(16) . . . . ?
C8 C7 N1 C1 -179.0(9) . . . . ?
S1 C7 N1 C1 1.0(11) . . . . ?
C8 C7 N1 Ir1 -0.7(12) . . . . ?
S1 C7 N1 Ir1 179.3(5) . . . . ?
C2 C1 N1 C7 -179.1(10) . . . . ?
C6 C1 N1 C7 -0.7(13) . . . . ?
C2 C1 N1 Ir1 3.1(17) . . . . ?
C6 C1 N1 Ir1 -178.5(7) . . . . ?
C17 C18 N2 C8 -0.6(15) . . . . ?
C17 C18 N2 Ir1 179.2(8) . . . . ?
C9 C8 N2 C18 -0.1(14) . . . . ?
C7 C8 N2 C18 -179.3(9) . . . . ?
C9 C8 N2 Ir1 -179.8(7) . . . . ?
C7 C8 N2 Ir1 0.9(11) . . . . ?
C8 C9 N3 C10 179.1(11) . . . . ?
C16 C9 N3 C10 -0.5(12) . . . . ?
C11 C10 N3 C9 -177.9(11) . . . . ?
C15 C10 N3 C9 1.9(12) . . . . ?
C34 N4 C30 C31 0.0 . . . . ?
Ir1 N4 C30 C31 -174(2) . . . . ?
N4 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 N4 0.0 . . . . ?
C32 C33 C34 C35 -177.8(19) . . . . ?
C30 N4 C34 C33 0.0 . . . . ?
Ir1 N4 C34 C33 174.8(18) . . . . ?
C30 N4 C34 C35 178.0(17) . . . . ?
Ir1 N4 C34 C35 -7.2(18) . . . . ?
C40 C35 C34 C33 3(2) . . . . ?
C36 C35 C34 C33 -176.5(14) . . . . ?
C40 C35 C34 N4 -174.8(14) . . . . ?
C36 C35 C34 N4 5.6(17) . . . . ?
C20 C19 N5 C23 2.7(17) . . . . ?
C20 C19 N5 Ir1 175.6(9) . . . . ?
C22 C23 N5 C19 -2.9(16) . . . . ?
C24 C23 N5 C19 177.2(9) . . . . ?
C22 C23 N5 Ir1 -176.2(9) . . . . ?
C24 C23 N5 Ir1 3.9(11) . . . . ?
C1 C6 S1 C7 0.4(9) . . . . ?
C5 C6 S1 C7 -179.4(11) . . . . ?
N1 C7 S1 C6 -0.9(8) . . . . ?
C8 C7 S1 C6 179.1(9) . . . . ?
C33A C34A N4A C30A -14(4) . . . . ?
C35A C34A N4A C30A 171(2) . . . . ?
C33A C34A N4A Ir1 177(2) . . . . ?
C35A C34A N4A Ir1 2(3) . . . . ?
C34A N4A C30A C31A 11(4) . . . . ?
Ir1 N4A C30A C31A 178(3) . . . . ?
N4A C30A C31A C32A -4(4) . . . . ?
C30A C31A C32A C33A 0(4) . . . . ?
C31A C32A C33A C34A -3(4) . . . . ?
N4A C34A C33A C32A 10(4) . . . . ?
C35A C34A C33A C32A -175(3) . . . . ?
N4A C34A C35A C40A 179.1(18) . . . . ?
C33A C34A C35A C40A 4(4) . . . . ?
N4A C34A C35A C36A 2(3) . . . . ?
C33A C34A C35A C36A -173(2) . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
C34A C35A C40A C39A -177(2) . . . . ?
C35A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C39A C38A C37A C36A 0.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C38A C37A C36A Ir1 -177.3(18) . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
C34A C35A C36A C37A 177(2) . . . . ?
C40A C35A C36A Ir1 177.5(16) . . . . ?
C34A C35A C36A Ir1 -5(2) . . . . ?

_refine_diff_density_max         2.311
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.157

_shelxl_version_number           2013-4



