# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_emmlb230306sq
_database_code_depnum_ccdc_archive 'CCDC 2338499'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;Service de Radiocristallographie, Universite de Strasbourg, CNRS
France
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H44 Ir N4 S, F6 P,solvent'
_chemical_formula_sum            'C48 H44 F6 Ir N4 P S, solvent'
_chemical_formula_weight         1046.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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                   9.1429(7)
_cell_length_b                   19.1054(14)
_cell_length_c                   26.870(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.933(3)
_cell_angle_gamma                90
_cell_volume                     4668.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      18.69

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.000
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            261434
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11241
_reflns_number_gt                7618
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+11.3600P] 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         11241
_refine_ls_number_parameters     611
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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 0.51921(2) 0.37668(2) 0.67078(2) 0.03015(6) Uani 1 1 d . . . . .
N1 N 0.5708(4) 0.4588(2) 0.62000(15) 0.0326(9) Uani 1 1 d . . . . .
C1 C 0.6318(5) 0.4606(3) 0.57471(19) 0.0364(12) Uani 1 1 d . . . . .
C2 C 0.6798(6) 0.4040(3) 0.5484(2) 0.0419(13) Uani 1 1 d . . . . .
H2 H 0.672274 0.357761 0.560921 0.050 Uiso 1 1 calc R U . . .
C3 C 0.7385(6) 0.4157(4) 0.5040(2) 0.0489(15) Uani 1 1 d . . . . .
H3 H 0.772330 0.377253 0.485932 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7488(7) 0.4828(4) 0.4853(2) 0.0540(16) Uani 1 1 d . . . . .
H4 H 0.790809 0.489380 0.454761 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7004(7) 0.5397(4) 0.5095(2) 0.0524(16) Uani 1 1 d . . . . .
H5 H 0.707597 0.585612 0.496315 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6400(6) 0.5277(3) 0.5543(2) 0.0416(13) Uani 1 1 d . . . . .
S1 S 0.56981(17) 0.58886(8) 0.59363(6) 0.0460(3) Uani 1 1 d . . . . .
C7 C 0.5351(5) 0.5222(3) 0.63396(19) 0.0342(11) Uani 1 1 d . . . . .
C8 C 0.4687(5) 0.5317(3) 0.68022(19) 0.0324(11) Uani 1 1 d . . . . .
C9 C 0.3825(5) 0.4732(3) 0.74680(19) 0.0333(11) Uani 1 1 d . . . . .
H9 H 0.372313 0.430911 0.764766 0.040 Uiso 1 1 calc R U . . .
N2 N 0.4517(4) 0.4707(2) 0.70514(15) 0.0307(9) Uani 1 1 d . . . . .
C10 C 0.3250(5) 0.5344(3) 0.76505(19) 0.0324(11) Uani 1 1 d . . . . .
C11 C 0.3467(6) 0.5963(3) 0.7398(2) 0.0400(13) Uani 1 1 d . . . . .
H11 H 0.311996 0.639403 0.751817 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4193(6) 0.5950(3) 0.6971(2) 0.0398(12) Uani 1 1 d . . . . .
H12 H 0.434943 0.637078 0.679552 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2353(5) 0.5283(3) 0.80750(19) 0.0330(11) Uani 1 1 d . . . . .
C14 C 0.2852(5) 0.4883(3) 0.84939(19) 0.0361(12) Uani 1 1 d . . . . .
H14 H 0.381098 0.468627 0.851634 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1975(6) 0.4766(3) 0.8877(2) 0.0410(13) Uani 1 1 d . . . . .
C16 C 0.0563(6) 0.5048(3) 0.8825(2) 0.0434(13) Uani 1 1 d . . . . .
H16 H -0.005239 0.496725 0.908269 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0008(5) 0.5444(3) 0.8409(2) 0.0365(12) Uani 1 1 d . . . . .
C18 C 0.0942(5) 0.5567(3) 0.80400(19) 0.0336(11) Uani 1 1 d . . . . .
H18 H 0.061101 0.584852 0.775958 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2533(7) 0.4319(3) 0.9332(2) 0.0527(16) Uani 1 1 d D . . . .
C20 C 0.248(3) 0.3538(8) 0.9198(9) 0.0674(18) Uani 0.322(15) 1 d D . P A 1
H20A H 0.158200 0.343907 0.897835 0.101 Uiso 0.322(15) 1 calc R U P A 1
H20B H 0.248770 0.325974 0.950467 0.101 Uiso 0.322(15) 1 calc R U P A 1
H20C H 0.334071 0.341760 0.902597 0.101 Uiso 0.322(15) 1 calc R U P A 1
C21 C 0.4076(18) 0.4541(12) 0.9565(9) 0.0674(18) Uani 0.322(15) 1 d D . P A 1
H21A H 0.446849 0.418529 0.980553 0.101 Uiso 0.322(15) 1 calc R U P A 1
H21B H 0.400986 0.499064 0.973722 0.101 Uiso 0.322(15) 1 calc R U P A 1
H21C H 0.473116 0.458888 0.930051 0.101 Uiso 0.322(15) 1 calc R U P A 1
C22 C 0.148(2) 0.4414(14) 0.9769(7) 0.0674(18) Uani 0.322(15) 1 d D . P A 1
H22A H 0.056550 0.415556 0.968318 0.101 Uiso 0.322(15) 1 calc R U P A 1
H22B H 0.126045 0.491226 0.980720 0.101 Uiso 0.322(15) 1 calc R U P A 1
H22C H 0.197789 0.423395 1.008373 0.101 Uiso 0.322(15) 1 calc R U P A 1
C20A C 0.1883(14) 0.3582(5) 0.9224(4) 0.0674(18) Uani 0.678(15) 1 d D . P A 2
H20D H 0.236056 0.324767 0.946590 0.101 Uiso 0.678(15) 1 calc R U P A 2
H20E H 0.205202 0.343940 0.888476 0.101 Uiso 0.678(15) 1 calc R U P A 2
H20F H 0.082373 0.359038 0.925434 0.101 Uiso 0.678(15) 1 calc R U P A 2
C21A C 0.4248(9) 0.4242(7) 0.9375(4) 0.0674(18) Uani 0.678(15) 1 d D . P A 2
H21D H 0.469930 0.470655 0.936500 0.101 Uiso 0.678(15) 1 calc R U P A 2
H21E H 0.452684 0.396052 0.909448 0.101 Uiso 0.678(15) 1 calc R U P A 2
H21F H 0.459161 0.401081 0.969086 0.101 Uiso 0.678(15) 1 calc R U P A 2
C22A C 0.2111(15) 0.4636(6) 0.9813(4) 0.0674(18) Uani 0.678(15) 1 d D . P A 2
H22D H 0.255880 0.510047 0.986021 0.101 Uiso 0.678(15) 1 calc R U P A 2
H22E H 0.246206 0.433422 1.009517 0.101 Uiso 0.678(15) 1 calc R U P A 2
H22F H 0.103863 0.467882 0.979490 0.101 Uiso 0.678(15) 1 calc R U P A 2
C23 C -0.1549(6) 0.5748(3) 0.8360(2) 0.0467(14) Uani 1 1 d . . . . .
C24 C -0.2567(8) 0.5357(5) 0.8678(4) 0.115(4) Uani 1 1 d . . . . .
H24A H -0.218436 0.539192 0.903153 0.173 Uiso 1 1 calc R U . . .
H24B H -0.262013 0.486416 0.857785 0.173 Uiso 1 1 calc R U . . .
H24C H -0.355150 0.556495 0.862919 0.173 Uiso 1 1 calc R U . . .
C25 C -0.1467(8) 0.6495(4) 0.8521(4) 0.111(4) Uani 1 1 d . . . . .
H25A H -0.076222 0.674446 0.833401 0.166 Uiso 1 1 calc R U . . .
H25B H -0.114585 0.652099 0.887963 0.166 Uiso 1 1 calc R U . . .
H25C H -0.243945 0.671166 0.845378 0.166 Uiso 1 1 calc R U . . .
C26 C -0.2257(8) 0.5703(6) 0.7828(3) 0.106(4) Uani 1 1 d . . . . .
H26A H -0.328898 0.584713 0.781536 0.159 Uiso 1 1 calc R U . . .
H26B H -0.220407 0.522011 0.770814 0.159 Uiso 1 1 calc R U . . .
H26C H -0.173760 0.601286 0.761466 0.159 Uiso 1 1 calc R U . . .
N3 N 0.7157(4) 0.3796(2) 0.71482(15) 0.0327(9) Uani 1 1 d . . . . .
C27 C 0.8378(6) 0.4117(3) 0.7024(2) 0.0418(13) Uani 1 1 d . . . . .
H27 H 0.833640 0.436974 0.671800 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9678(6) 0.4090(3) 0.7326(2) 0.0522(15) Uani 1 1 d . . . . .
H28 H 1.052853 0.431359 0.722544 0.063 Uiso 1 1 calc R U . . .
C29 C 0.9752(6) 0.3741(3) 0.7772(2) 0.0539(16) Uani 1 1 d . . . . .
H29 H 1.064296 0.372713 0.798766 0.065 Uiso 1 1 calc R U . . .
C30 C 0.8508(7) 0.3411(3) 0.7902(2) 0.0489(15) Uani 1 1 d . . . . .
H30 H 0.854393 0.315935 0.820778 0.059 Uiso 1 1 calc R U . . .
C31 C 0.7201(6) 0.3441(3) 0.7590(2) 0.0386(12) Uani 1 1 d . . . . .
C32 C 0.5793(6) 0.3124(3) 0.7679(2) 0.0374(12) Uani 1 1 d . . . . .
C33 C 0.5520(7) 0.2829(3) 0.8136(2) 0.0476(14) Uani 1 1 d . . . . .
H33 H 0.628258 0.280624 0.840341 0.057 Uiso 1 1 calc R U . . .
C34 C 0.4138(8) 0.2571(3) 0.8197(2) 0.0526(16) Uani 1 1 d . . . . .
H34 H 0.394536 0.237994 0.851037 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3038(7) 0.2590(3) 0.7805(2) 0.0489(15) Uani 1 1 d . . . . .
H35 H 0.209762 0.240038 0.784555 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3303(6) 0.2886(3) 0.7352(2) 0.0409(13) Uani 1 1 d . . . . .
H36 H 0.253617 0.289193 0.708508 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4667(6) 0.3176(3) 0.72770(19) 0.0343(11) Uani 1 1 d . . . . .
N4 N 0.3250(4) 0.3628(2) 0.62642(15) 0.0317(9) Uani 1 1 d . . . . .
C38 C 0.2074(6) 0.4053(3) 0.6249(2) 0.0387(12) Uani 1 1 d . . . . .
H38 H 0.211568 0.444625 0.646635 0.046 Uiso 1 1 calc R U . . .
C39 C 0.0817(6) 0.3941(3) 0.5934(2) 0.0464(15) Uani 1 1 d . . . . .
H39 H 0.000653 0.425274 0.593171 0.056 Uiso 1 1 calc R U . . .
C40 C 0.0756(6) 0.3373(4) 0.5623(2) 0.0558(17) Uani 1 1 d . . . . .
H40 H -0.010325 0.328424 0.540119 0.067 Uiso 1 1 calc R U . . .
C41 C 0.1944(7) 0.2930(3) 0.5632(2) 0.0517(15) Uani 1 1 d . . . . .
H41 H 0.190153 0.253612 0.541537 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3197(6) 0.3051(3) 0.59527(19) 0.0351(11) Uani 1 1 d . . . . .
C43 C 0.4543(6) 0.2635(3) 0.60059(19) 0.0370(12) Uani 1 1 d . . . . .
C44 C 0.4689(7) 0.2020(3) 0.5737(2) 0.0505(15) Uani 1 1 d . . . . .
H44 H 0.390905 0.186589 0.550147 0.061 Uiso 1 1 calc R U . . .
C45 C 0.5947(7) 0.1641(3) 0.5813(2) 0.0536(16) Uani 1 1 d . . . . .
H45 H 0.603624 0.121524 0.563544 0.064 Uiso 1 1 calc R U . . .
C46 C 0.7106(7) 0.1870(3) 0.6149(2) 0.0492(15) Uani 1 1 d . . . . .
H46 H 0.799239 0.160786 0.619219 0.059 Uiso 1 1 calc R U . . .
C47 C 0.6977(6) 0.2477(3) 0.6418(2) 0.0445(14) Uani 1 1 d . . . . .
H47 H 0.776693 0.262116 0.665339 0.053 Uiso 1 1 calc R U . . .
C48 C 0.5688(6) 0.2885(3) 0.63494(18) 0.0342(11) Uani 1 1 d . . . . .
P1 P 0.01916(19) 0.63124(12) 0.62945(7) 0.0678(5) Uani 1 1 d D . . . .
F1 F -0.0700(12) 0.5631(4) 0.6247(6) 0.129(5) Uani 0.5 1 d D . P B 1
F2 F 0.1102(15) 0.7007(6) 0.6276(6) 0.165(8) Uani 0.5 1 d D . P B 1
F3 F 0.1614(9) 0.5911(7) 0.6195(4) 0.095(4) Uani 0.5 1 d D . P B 1
F4 F -0.0125(12) 0.6402(6) 0.5697(3) 0.084(3) Uani 0.5 1 d D . P B 1
F5 F -0.1220(9) 0.6750(6) 0.6318(4) 0.082(3) Uani 0.5 1 d D . P B 1
F6 F 0.0514(17) 0.6273(10) 0.6841(3) 0.168(11) Uani 0.5 1 d D . P B 1
F1A F -0.0293(17) 0.5958(10) 0.5811(5) 0.161(7) Uani 0.5 1 d D U P B 2
F2A F 0.0727(17) 0.6604(7) 0.6837(5) 0.101(5) Uani 0.5 1 d D U P B 2
F3A F 0.1643(14) 0.6577(12) 0.6140(6) 0.147(6) Uani 0.5 1 d D U P B 2
F4A F -0.057(2) 0.6997(8) 0.6167(7) 0.196(9) Uani 0.5 1 d D U P B 2
F5A F -0.1232(12) 0.6061(10) 0.6526(5) 0.159(6) Uani 0.5 1 d D U P B 2
F6A F 0.0934(15) 0.5608(5) 0.6506(6) 0.136(5) Uani 0.5 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C37 1.999(5) . ?
Ir1 C48 2.015(5) . ?
Ir1 N3 2.047(4) . ?
Ir1 N4 2.051(4) . ?
Ir1 N2 2.140(4) . ?
Ir1 N1 2.163(4) . ?
N1 C7 1.319(6) . ?
N1 C1 1.390(6) . ?
C1 C2 1.388(7) . ?
C1 C6 1.399(7) . ?
C2 C3 1.377(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(8) . ?
C5 H5 0.9500 . ?
C6 S1 1.742(6) . ?
S1 C7 1.723(5) . ?
C7 C8 1.450(7) . ?
C8 N2 1.360(6) . ?
C8 C12 1.385(7) . ?
C9 N2 1.342(6) . ?
C9 C10 1.393(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(7) . ?
C10 C13 1.477(7) . ?
C11 C12 1.384(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.393(7) . ?
C13 C14 1.398(7) . ?
C14 C15 1.387(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(7) . ?
C15 C19 1.535(8) . ?
C16 C17 1.401(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(7) . ?
C17 C23 1.530(7) . ?
C18 H18 0.9500 . ?
C19 C22A 1.512(10) . ?
C19 C20 1.534(14) . ?
C19 C21 1.543(14) . ?
C19 C20A 1.545(10) . ?
C19 C21A 1.568(10) . ?
C19 C22 1.601(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C25 1.491(9) . ?
C23 C26 1.511(9) . ?
C23 C24 1.521(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N3 C27 1.346(7) . ?
N3 C31 1.363(7) . ?
C27 C28 1.370(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.465(8) . ?
C32 C33 1.395(8) . ?
C32 C37 1.417(7) . ?
C33 C34 1.382(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(7) . ?
C36 H36 0.9500 . ?
N4 C38 1.344(6) . ?
N4 C42 1.382(6) . ?
C38 C39 1.372(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.459(7) . ?
C43 C44 1.393(8) . ?
C43 C48 1.405(7) . ?
C44 C45 1.357(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.410(7) . ?
C47 H47 0.9500 . ?
P1 F6 1.469(9) . ?
P1 F1A 1.492(10) . ?
P1 F4A 1.506(12) . ?
P1 F3A 1.517(11) . ?
P1 F1 1.534(8) . ?
P1 F5 1.544(7) . ?
P1 F3 1.557(7) . ?
P1 F2 1.571(9) . ?
P1 F5A 1.575(10) . ?
P1 F6A 1.586(10) . ?
P1 F2A 1.590(10) . ?
P1 F4 1.612(8) . ?

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
C37 Ir1 C48 88.7(2) . . ?
C37 Ir1 N3 80.73(19) . . ?
C48 Ir1 N3 94.12(18) . . ?
C37 Ir1 N4 96.29(19) . . ?
C48 Ir1 N4 80.67(18) . . ?
N3 Ir1 N4 174.09(16) . . ?
C37 Ir1 N2 92.37(18) . . ?
C48 Ir1 N2 175.72(18) . . ?
N3 Ir1 N2 90.15(15) . . ?
N4 Ir1 N2 95.09(15) . . ?
C37 Ir1 N1 167.83(18) . . ?
C48 Ir1 N1 103.33(18) . . ?
N3 Ir1 N1 96.27(16) . . ?
N4 Ir1 N1 87.68(15) . . ?
N2 Ir1 N1 75.78(16) . . ?
C7 N1 C1 111.0(4) . . ?
C7 N1 Ir1 114.2(3) . . ?
C1 N1 Ir1 134.7(4) . . ?
C2 C1 N1 127.0(5) . . ?
C2 C1 C6 118.8(5) . . ?
N1 C1 C6 114.1(5) . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 117.1(6) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C5 C6 C1 122.1(6) . . ?
C5 C6 S1 128.1(5) . . ?
C1 C6 S1 109.8(4) . . ?
C7 S1 C6 89.4(3) . . ?
N1 C7 C8 119.7(4) . . ?
N1 C7 S1 115.6(4) . . ?
C8 C7 S1 124.6(4) . . ?
N2 C8 C12 122.0(5) . . ?
N2 C8 C7 113.3(4) . . ?
C12 C8 C7 124.7(5) . . ?
N2 C9 C10 123.4(5) . . ?
N2 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C9 N2 C8 118.0(4) . . ?
C9 N2 Ir1 124.8(3) . . ?
C8 N2 Ir1 117.0(3) . . ?
C11 C10 C9 117.8(5) . . ?
C11 C10 C13 124.3(5) . . ?
C9 C10 C13 117.8(5) . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C8 C12 C11 119.2(5) . . ?
C8 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C18 C13 C14 119.3(5) . . ?
C18 C13 C10 120.1(5) . . ?
C14 C13 C10 120.2(4) . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 117.6(5) . . ?
C14 C15 C19 120.8(5) . . ?
C16 C15 C19 121.6(5) . . ?
C15 C16 C17 123.1(5) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 117.4(5) . . ?
C18 C17 C23 120.6(5) . . ?
C16 C17 C23 122.0(5) . . ?
C17 C18 C13 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C22A C19 C15 111.4(6) . . ?
C20 C19 C15 110.8(10) . . ?
C20 C19 C21 111.5(10) . . ?
C15 C19 C21 112.6(9) . . ?
C22A C19 C20A 113.5(7) . . ?
C15 C19 C20A 105.6(6) . . ?
C22A C19 C21A 108.5(6) . . ?
C15 C19 C21A 110.9(6) . . ?
C20A C19 C21A 106.9(6) . . ?
C20 C19 C22 106.1(11) . . ?
C15 C19 C22 110.2(9) . . ?
C21 C19 C22 105.3(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19 C22A H22D 109.5 . . ?
C19 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C19 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C25 C23 C26 109.4(7) . . ?
C25 C23 C24 108.8(7) . . ?
C26 C23 C24 106.1(7) . . ?
C25 C23 C17 108.7(5) . . ?
C26 C23 C17 111.3(5) . . ?
C24 C23 C17 112.6(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N3 C31 119.5(4) . . ?
C27 N3 Ir1 124.7(4) . . ?
C31 N3 Ir1 115.8(3) . . ?
N3 C27 C28 121.8(6) . . ?
N3 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 118.6(5) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 120.6(6) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
N3 C31 C30 119.5(5) . . ?
N3 C31 C32 113.7(4) . . ?
C30 C31 C32 126.8(5) . . ?
C33 C32 C37 121.1(5) . . ?
C33 C32 C31 123.5(5) . . ?
C37 C32 C31 115.3(5) . . ?
C34 C33 C32 119.9(6) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.1(6) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C37 121.9(6) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 116.8(5) . . ?
C36 C37 Ir1 128.5(4) . . ?
C32 C37 Ir1 114.2(4) . . ?
C38 N4 C42 119.1(4) . . ?
C38 N4 Ir1 125.5(4) . . ?
C42 N4 Ir1 115.4(3) . . ?
N4 C38 C39 122.7(5) . . ?
N4 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C40 C39 C38 118.6(5) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 119.6(5) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.8(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 N4 119.1(5) . . ?
C41 C42 C43 127.4(5) . . ?
N4 C42 C43 113.5(4) . . ?
C44 C43 C48 121.5(5) . . ?
C44 C43 C42 122.2(5) . . ?
C48 C43 C42 116.2(5) . . ?
C45 C44 C43 119.8(6) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.8(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 117.0(5) . . ?
C43 C48 Ir1 114.1(4) . . ?
C47 C48 Ir1 128.8(4) . . ?
F1A P1 F4A 96.1(10) . . ?
F1A P1 F3A 95.9(8) . . ?
F4A P1 F3A 92.8(8) . . ?
F6 P1 F1 95.1(8) . . ?
F6 P1 F5 94.0(7) . . ?
F1 P1 F5 91.4(6) . . ?
F6 P1 F3 93.5(7) . . ?
F1 P1 F3 90.8(6) . . ?
F5 P1 F3 172.0(6) . . ?
F6 P1 F2 91.3(7) . . ?
F1 P1 F2 173.4(8) . . ?
F5 P1 F2 89.5(6) . . ?
F3 P1 F2 87.5(6) . . ?
F1A P1 F5A 91.3(7) . . ?
F4A P1 F5A 88.3(7) . . ?
F3A P1 F5A 172.6(8) . . ?
F1A P1 F6A 90.3(7) . . ?
F4A P1 F6A 171.9(9) . . ?
F3A P1 F6A 91.5(8) . . ?
F5A P1 F6A 86.6(7) . . ?
F1A P1 F2A 173.5(9) . . ?
F4A P1 F2A 89.8(8) . . ?
F3A P1 F2A 86.5(8) . . ?
F5A P1 F2A 86.2(7) . . ?
F6A P1 F2A 83.6(6) . . ?
F6 P1 F4 176.6(8) . . ?
F1 P1 F4 88.2(6) . . ?
F5 P1 F4 85.3(5) . . ?
F3 P1 F4 87.0(5) . . ?
F2 P1 F4 85.4(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
C7 N1 C1 C2 -178.9(5) . . . . ?
Ir1 N1 C1 C2 -0.2(8) . . . . ?
C7 N1 C1 C6 -0.6(6) . . . . ?
Ir1 N1 C1 C6 178.1(3) . . . . ?
N1 C1 C2 C3 -179.6(5) . . . . ?
C6 C1 C2 C3 2.1(8) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C4 C5 C6 C1 1.5(9) . . . . ?
C4 C5 C6 S1 179.8(5) . . . . ?
C2 C1 C6 C5 -2.7(8) . . . . ?
N1 C1 C6 C5 178.8(5) . . . . ?
C2 C1 C6 S1 178.7(4) . . . . ?
N1 C1 C6 S1 0.3(6) . . . . ?
C5 C6 S1 C7 -178.4(6) . . . . ?
C1 C6 S1 C7 0.1(4) . . . . ?
C1 N1 C7 C8 179.6(4) . . . . ?
Ir1 N1 C7 C8 0.6(6) . . . . ?
C1 N1 C7 S1 0.7(5) . . . . ?
Ir1 N1 C7 S1 -178.3(2) . . . . ?
C6 S1 C7 N1 -0.5(4) . . . . ?
C6 S1 C7 C8 -179.3(4) . . . . ?
N1 C7 C8 N2 0.6(7) . . . . ?
S1 C7 C8 N2 179.4(3) . . . . ?
N1 C7 C8 C12 -176.1(5) . . . . ?
S1 C7 C8 C12 2.7(7) . . . . ?
C10 C9 N2 C8 1.4(7) . . . . ?
C10 C9 N2 Ir1 -172.3(3) . . . . ?
C12 C8 N2 C9 1.1(7) . . . . ?
C7 C8 N2 C9 -175.7(4) . . . . ?
C12 C8 N2 Ir1 175.3(4) . . . . ?
C7 C8 N2 Ir1 -1.5(5) . . . . ?
N2 C9 C10 C11 -3.0(7) . . . . ?
N2 C9 C10 C13 172.4(4) . . . . ?
C9 C10 C11 C12 2.2(7) . . . . ?
C13 C10 C11 C12 -172.9(5) . . . . ?
N2 C8 C12 C11 -1.8(8) . . . . ?
C7 C8 C12 C11 174.6(5) . . . . ?
C10 C11 C12 C8 0.1(8) . . . . ?
C11 C10 C13 C18 49.1(7) . . . . ?
C9 C10 C13 C18 -126.0(5) . . . . ?
C11 C10 C13 C14 -137.3(5) . . . . ?
C9 C10 C13 C14 47.6(7) . . . . ?
C18 C13 C14 C15 -0.5(8) . . . . ?
C10 C13 C14 C15 -174.2(5) . . . . ?
C13 C14 C15 C16 1.6(8) . . . . ?
C13 C14 C15 C19 179.4(5) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
C19 C15 C16 C17 -178.5(5) . . . . ?
C15 C16 C17 C18 -1.2(8) . . . . ?
C15 C16 C17 C23 -180.0(5) . . . . ?
C16 C17 C18 C13 2.4(8) . . . . ?
C23 C17 C18 C13 -178.9(5) . . . . ?
C14 C13 C18 C17 -1.6(7) . . . . ?
C10 C13 C18 C17 172.1(5) . . . . ?
C14 C15 C19 C22A 138.8(8) . . . . ?
C16 C15 C19 C22A -43.6(9) . . . . ?
C14 C15 C19 C20 -76.0(12) . . . . ?
C16 C15 C19 C20 101.6(12) . . . . ?
C14 C15 C19 C21 49.6(13) . . . . ?
C16 C15 C19 C21 -132.7(12) . . . . ?
C14 C15 C19 C20A -97.6(8) . . . . ?
C16 C15 C19 C20A 80.0(8) . . . . ?
C14 C15 C19 C21A 17.8(9) . . . . ?
C16 C15 C19 C21A -164.6(7) . . . . ?
C14 C15 C19 C22 166.9(12) . . . . ?
C16 C15 C19 C22 -15.4(13) . . . . ?
C18 C17 C23 C25 -80.5(8) . . . . ?
C16 C17 C23 C25 98.2(8) . . . . ?
C18 C17 C23 C26 40.0(8) . . . . ?
C16 C17 C23 C26 -141.3(7) . . . . ?
C18 C17 C23 C24 158.9(6) . . . . ?
C16 C17 C23 C24 -22.4(9) . . . . ?
C31 N3 C27 C28 1.0(8) . . . . ?
Ir1 N3 C27 C28 -177.0(4) . . . . ?
N3 C27 C28 C29 -1.3(9) . . . . ?
C27 C28 C29 C30 1.3(9) . . . . ?
C28 C29 C30 C31 -1.0(9) . . . . ?
C27 N3 C31 C30 -0.7(8) . . . . ?
Ir1 N3 C31 C30 177.4(4) . . . . ?
C27 N3 C31 C32 179.4(5) . . . . ?
Ir1 N3 C31 C32 -2.5(6) . . . . ?
C29 C30 C31 N3 0.7(9) . . . . ?
C29 C30 C31 C32 -179.3(5) . . . . ?
N3 C31 C32 C33 -170.0(5) . . . . ?
C30 C31 C32 C33 10.1(9) . . . . ?
N3 C31 C32 C37 6.0(7) . . . . ?
C30 C31 C32 C37 -174.0(5) . . . . ?
C37 C32 C33 C34 1.1(8) . . . . ?
C31 C32 C33 C34 176.8(5) . . . . ?
C32 C33 C34 C35 1.4(9) . . . . ?
C33 C34 C35 C36 -1.8(9) . . . . ?
C34 C35 C36 C37 -0.5(8) . . . . ?
C35 C36 C37 C32 2.9(8) . . . . ?
C35 C36 C37 Ir1 -168.5(4) . . . . ?
C33 C32 C37 C36 -3.2(7) . . . . ?
C31 C32 C37 C36 -179.2(5) . . . . ?
C33 C32 C37 Ir1 169.4(4) . . . . ?
C31 C32 C37 Ir1 -6.6(6) . . . . ?
C42 N4 C38 C39 -0.5(8) . . . . ?
Ir1 N4 C38 C39 178.2(4) . . . . ?
N4 C38 C39 C40 0.2(9) . . . . ?
C38 C39 C40 C41 -0.1(9) . . . . ?
C39 C40 C41 C42 0.2(10) . . . . ?
C40 C41 C42 N4 -0.4(9) . . . . ?
C40 C41 C42 C43 -179.7(6) . . . . ?
C38 N4 C42 C41 0.5(7) . . . . ?
Ir1 N4 C42 C41 -178.3(4) . . . . ?
C38 N4 C42 C43 179.9(4) . . . . ?
Ir1 N4 C42 C43 1.2(5) . . . . ?
C41 C42 C43 C44 -2.9(9) . . . . ?
N4 C42 C43 C44 177.7(5) . . . . ?
C41 C42 C43 C48 177.9(5) . . . . ?
N4 C42 C43 C48 -1.5(7) . . . . ?
C48 C43 C44 C45 1.4(9) . . . . ?
C42 C43 C44 C45 -177.8(6) . . . . ?
C43 C44 C45 C46 -1.5(10) . . . . ?
C44 C45 C46 C47 1.7(10) . . . . ?
C45 C46 C47 C48 -1.8(9) . . . . ?
C44 C43 C48 C47 -1.4(8) . . . . ?
C42 C43 C48 C47 177.9(5) . . . . ?
C44 C43 C48 Ir1 -178.1(4) . . . . ?
C42 C43 C48 Ir1 1.1(6) . . . . ?
C46 C47 C48 C43 1.6(8) . . . . ?
C46 C47 C48 Ir1 177.8(4) . . . . ?

_refine_diff_density_max         2.687
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.117




####################################################################### 
# 
# 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_emmlb230206sq
_database_code_depnum_ccdc_archive 'CCDC 2338500'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;Service de Radiocristallographie, Universite de Strasbourg, CNRS
France
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H43 Ir N5 S, F6 P, solvent'
_chemical_formula_sum            'C47 H43 F6 Ir N5 P S, solvent'
_chemical_formula_weight         1047.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.393(4)
_cell_length_b                   13.862(4)
_cell_length_c                   13.953(4)
_cell_angle_alpha                72.225(9)
_cell_angle_beta                 81.792(10)
_cell_angle_gamma                70.801(11)
_cell_volume                     2326.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3063
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      18.29

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.010
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52750
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.612
_diffrn_reflns_theta_max         28.258
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11335
_reflns_number_gt                6826
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0223P)²] 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         11335
_refine_ls_number_parameters     539
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.012
_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 0.29935(2) 0.24788(2) 0.68529(2) 0.03123(9) Uani 1 1 d . . . . .
N1 N 0.1781(4) 0.3152(4) 0.7900(4) 0.0321(13) Uani 1 1 d . . . . .
C1 C 0.1551(5) 0.2821(5) 0.8939(5) 0.0335(16) Uani 1 1 d . . . . .
C2 C 0.2122(5) 0.1905(5) 0.9612(5) 0.0383(18) Uani 1 1 d . . . . .
H2 H 0.274204 0.143088 0.939680 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1753(6) 0.1703(6) 1.0615(5) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.213252 0.108193 1.109180 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0842(6) 0.2389(6) 1.0936(5) 0.0420(19) Uani 1 1 d . . . . .
H4 H 0.061022 0.222336 1.162583 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0269(6) 0.3305(6) 1.0274(5) 0.0416(19) Uani 1 1 d . . . . .
H5 H -0.034690 0.377623 1.049956 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0617(5) 0.3520(5) 0.9268(5) 0.0320(16) Uani 1 1 d . . . . .
S1 S 0.00903(14) 0.45902(14) 0.82659(13) 0.0364(4) Uani 1 1 d . . . . .
C7 C 0.1090(5) 0.4069(5) 0.7475(5) 0.0284(15) Uani 1 1 d . . . . .
C8 C 0.1205(5) 0.4535(5) 0.6385(5) 0.0272(15) Uani 1 1 d . . . . .
N2 N 0.2042(4) 0.3930(4) 0.5944(4) 0.0271(12) Uani 1 1 d . . . . .
C11 C 0.2211(5) 0.4313(5) 0.4952(5) 0.0323(16) Uani 1 1 d . . . . .
H11 H 0.281175 0.393032 0.462257 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1533(5) 0.5259(5) 0.4385(5) 0.0279(15) Uani 1 1 d . . . . .
N3 N 0.0718(4) 0.5864(4) 0.4827(4) 0.0327(13) Uani 1 1 d . . . . .
C9 C 0.0572(5) 0.5495(5) 0.5823(5) 0.0312(16) Uani 1 1 d . . . . .
H9 H 0.000857 0.591129 0.616014 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1762(5) 0.5585(5) 0.3288(5) 0.0299(15) Uani 1 1 d . . . . .
C13 C 0.2278(5) 0.4793(5) 0.2799(5) 0.0326(16) Uani 1 1 d . . . . .
H13 H 0.242785 0.406627 0.317197 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2575(5) 0.5054(6) 0.1774(5) 0.0376(17) Uani 1 1 d . . . . .
C15 C 0.2343(6) 0.6148(6) 0.1252(5) 0.0417(18) Uani 1 1 d . . . . .
H15 H 0.254755 0.634341 0.055630 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1827(6) 0.6947(5) 0.1717(5) 0.0381(18) Uani 1 1 d . . . . .
C17 C 0.1531(5) 0.6658(5) 0.2743(5) 0.0372(17) Uani 1 1 d . . . . .
H17 H 0.117109 0.719339 0.307208 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3143(6) 0.4185(6) 0.1244(5) 0.048(2) Uani 1 1 d . . . . .
C19 C 0.2709(9) 0.4422(8) 0.0227(7) 0.103(4) Uani 1 1 d . . . . .
H19A H 0.194126 0.454810 0.030400 0.154 Uiso 1 1 calc R U . . .
H19B H 0.304051 0.381560 -0.005196 0.154 Uiso 1 1 calc R U . . .
H19C H 0.286258 0.505584 -0.022950 0.154 Uiso 1 1 calc R U . . .
C20 C 0.4327(7) 0.4022(8) 0.1195(8) 0.098(4) Uani 1 1 d . . . . .
H20A H 0.470196 0.344738 0.088457 0.147 Uiso 1 1 calc R U . . .
H20B H 0.456685 0.383540 0.187757 0.147 Uiso 1 1 calc R U . . .
H20C H 0.447377 0.468004 0.079036 0.147 Uiso 1 1 calc R U . . .
C21 C 0.2990(7) 0.3095(7) 0.1845(6) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.223420 0.315874 0.191417 0.111 Uiso 1 1 calc R U . . .
H21B H 0.327152 0.287665 0.251504 0.111 Uiso 1 1 calc R U . . .
H21C H 0.336729 0.256253 0.148574 0.111 Uiso 1 1 calc R U . . .
C22 C 0.1643(10) 0.8104(8) 0.1126(7) 0.111(2) Uani 1 1 d D . . . .
C23 C 0.2720(8) 0.8343(7) 0.1100(7) 0.111(2) Uani 1 1 d D . . . .
H23A H 0.269601 0.902578 0.060636 0.166 Uiso 1 1 calc R U . . .
H23B H 0.330423 0.777747 0.091003 0.166 Uiso 1 1 calc R U . . .
H23C H 0.283082 0.837304 0.176853 0.166 Uiso 1 1 calc R U . . .
C24 C 0.1500(9) 0.8313(7) -0.0003(6) 0.111(2) Uani 1 1 d D . . . .
H24A H 0.080208 0.827673 -0.009248 0.166 Uiso 1 1 calc R U . . .
H24B H 0.205116 0.777585 -0.026387 0.166 Uiso 1 1 calc R U . . .
H24C H 0.155510 0.902122 -0.036995 0.166 Uiso 1 1 calc R U . . .
C25 C 0.0774(8) 0.8856(7) 0.1530(7) 0.111(2) Uani 1 1 d D . . . .
H25A H 0.011330 0.869347 0.153701 0.166 Uiso 1 1 calc R U . . .
H25B H 0.070754 0.958006 0.110493 0.166 Uiso 1 1 calc R U . . .
H25C H 0.091763 0.879775 0.221749 0.166 Uiso 1 1 calc R U . . .
N4 N 0.2116(4) 0.1569(4) 0.6767(4) 0.0351(14) Uani 1 1 d . . . . .
C26 C 0.1263(6) 0.1896(5) 0.6223(5) 0.0390(18) Uani 1 1 d . . . . .
H26 H 0.100057 0.263150 0.588683 0.047 Uiso 1 1 calc R U . . .
C27 C 0.0739(6) 0.1226(6) 0.6120(6) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.014397 0.148887 0.571312 0.060 Uiso 1 1 calc R U . . .
C28 C 0.1113(7) 0.0159(7) 0.6630(7) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.077350 -0.032511 0.657770 0.074 Uiso 1 1 calc R U . . .
C29 C 0.1981(6) -0.0202(6) 0.7216(6) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.222622 -0.093128 0.757910 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2495(6) 0.0492(6) 0.7277(5) 0.0398(18) Uani 1 1 d . . . . .
C31 C 0.3440(6) 0.0225(6) 0.7842(5) 0.0419(19) Uani 1 1 d . . . . .
C32 C 0.3931(7) -0.0790(6) 0.8451(5) 0.056(2) Uani 1 1 d . . . . .
H32 H 0.365379 -0.135782 0.851742 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4806(8) -0.0967(7) 0.8949(6) 0.066(3) Uani 1 1 d . . . . .
H33 H 0.513524 -0.165536 0.936731 0.080 Uiso 1 1 calc R U . . .
C34 C 0.5211(7) -0.0156(7) 0.8849(6) 0.062(3) Uani 1 1 d . . . . .
H34 H 0.582230 -0.028723 0.919778 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4738(6) 0.0871(6) 0.8238(5) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.504075 0.142197 0.816527 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3822(6) 0.1086(5) 0.7736(5) 0.0352(17) Uani 1 1 d . . . . .
N5 N 0.4038(4) 0.3265(4) 0.6893(4) 0.0343(14) Uani 1 1 d . . . . .
C37 C 0.3989(6) 0.3782(6) 0.7574(5) 0.0430(19) Uani 1 1 d . . . . .
H37 H 0.343375 0.379654 0.808085 0.052 Uiso 1 1 calc R U . . .
C38 C 0.4719(7) 0.4297(7) 0.7566(7) 0.063(3) Uani 1 1 d . . . . .
H38 H 0.468349 0.464179 0.806902 0.075 Uiso 1 1 calc R U . . .
C39 C 0.5506(7) 0.4294(7) 0.6800(7) 0.074(3) Uani 1 1 d . . . . .
H39 H 0.601168 0.465137 0.676662 0.088 Uiso 1 1 calc R U . . .
C40 C 0.5554(7) 0.3777(7) 0.6092(7) 0.060(2) Uani 1 1 d . . . . .
H40 H 0.609222 0.377588 0.556876 0.072 Uiso 1 1 calc R U . . .
C41 C 0.4822(6) 0.3257(6) 0.6138(5) 0.0432(19) Uani 1 1 d . . . . .
C42 C 0.4794(6) 0.2627(6) 0.5468(5) 0.0392(18) Uani 1 1 d . . . . .
C43 C 0.5477(6) 0.2567(6) 0.4612(6) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.597898 0.295078 0.444092 0.062 Uiso 1 1 calc R U . . .
C44 C 0.5423(6) 0.1955(6) 0.4018(6) 0.055(2) Uani 1 1 d . . . . .
H44 H 0.588862 0.190819 0.344179 0.066 Uiso 1 1 calc R U . . .
C45 C 0.4689(6) 0.1415(6) 0.4270(5) 0.045(2) Uani 1 1 d . . . . .
H45 H 0.466149 0.097241 0.387828 0.054 Uiso 1 1 calc R U . . .
C46 C 0.3975(5) 0.1511(5) 0.5107(5) 0.0331(16) Uani 1 1 d . . . . .
H46 H 0.345661 0.114833 0.525358 0.040 Uiso 1 1 calc R U . . .
C47 C 0.4008(5) 0.2117(5) 0.5720(5) 0.0303(16) Uani 1 1 d . . . . .
P1 P 0.19475(19) 0.68077(18) 0.71582(17) 0.0535(6) Uani 1 1 d . . . . .
F1 F 0.2432(4) 0.6130(4) 0.6362(4) 0.0691(14) Uani 1 1 d . . . . .
F2 F 0.1913(4) 0.5740(4) 0.8006(4) 0.0779(15) Uani 1 1 d . . . . .
F3 F 0.1453(4) 0.7486(4) 0.7943(4) 0.0870(18) Uani 1 1 d . . . . .
F4 F 0.1993(4) 0.7858(4) 0.6313(4) 0.0807(16) Uani 1 1 d . . . . .
F5 F 0.3116(4) 0.6627(4) 0.7448(4) 0.0783(15) Uani 1 1 d . . . . .
F6 F 0.0779(4) 0.6957(4) 0.6883(4) 0.0777(15) Uani 1 1 d . . . . .


_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 C36 2.002(7) . ?
Ir1 C47 2.004(6) . ?
Ir1 N4 2.023(6) . ?
Ir1 N5 2.052(5) . ?
Ir1 N2 2.121(5) . ?
Ir1 N1 2.191(5) . ?
N1 C7 1.321(8) . ?
N1 C1 1.403(8) . ?
C1 C2 1.385(8) . ?
C1 C6 1.422(8) . ?
C2 C3 1.390(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(8) . ?
C5 H5 0.9500 . ?
C6 S1 1.726(6) . ?
S1 C7 1.720(6) . ?
C7 C8 1.467(8) . ?
C8 N2 1.356(7) . ?
C8 C9 1.384(8) . ?
N2 C11 1.338(7) . ?
C11 C10 1.400(8) . ?
C11 H11 0.9500 . ?
C10 N3 1.341(8) . ?
C10 C12 1.475(8) . ?
N3 C9 1.335(7) . ?
C9 H9 0.9500 . ?
C12 C17 1.400(8) . ?
C12 C13 1.405(8) . ?
C13 C14 1.397(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(9) . ?
C14 C18 1.535(9) . ?
C15 C16 1.391(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(9) . ?
C16 C22 1.517(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.511(10) . ?
C18 C20 1.520(11) . ?
C18 C21 1.552(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C25 1.460(11) . ?
C22 C24 1.540(11) . ?
C22 C23 1.576(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N4 C26 1.336(8) . ?
N4 C30 1.396(8) . ?
C26 C27 1.383(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.470(10) . ?
C31 C32 1.399(9) . ?
C31 C36 1.407(9) . ?
C32 C33 1.364(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.363(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.405(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(9) . ?
C35 H35 0.9500 . ?
N5 C37 1.337(8) . ?
N5 C41 1.376(8) . ?
C37 C38 1.385(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.473(9) . ?
C42 C47 1.401(9) . ?
C42 C43 1.403(9) . ?
C43 C44 1.378(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.410(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(8) . ?
C46 H46 0.9500 . ?
P1 F4 1.583(5) . ?
P1 F3 1.592(5) . ?
P1 F5 1.593(5) . ?
P1 F6 1.596(5) . ?
P1 F2 1.597(5) . ?
P1 F1 1.603(5) . ?

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
C36 Ir1 C47 86.9(2) . . ?
C36 Ir1 N4 80.9(3) . . ?
C47 Ir1 N4 93.9(2) . . ?
C36 Ir1 N5 94.8(3) . . ?
C47 Ir1 N5 80.4(2) . . ?
N4 Ir1 N5 173.1(2) . . ?
C36 Ir1 N2 177.0(3) . . ?
C47 Ir1 N2 94.9(2) . . ?
N4 Ir1 N2 96.5(2) . . ?
N5 Ir1 N2 87.9(2) . . ?
C36 Ir1 N1 103.1(2) . . ?
C47 Ir1 N1 169.8(2) . . ?
N4 Ir1 N1 89.3(2) . . ?
N5 Ir1 N1 97.0(2) . . ?
N2 Ir1 N1 75.1(2) . . ?
C7 N1 C1 111.1(5) . . ?
C7 N1 Ir1 114.6(4) . . ?
C1 N1 Ir1 134.4(4) . . ?
C2 C1 N1 126.1(6) . . ?
C2 C1 C6 120.8(6) . . ?
N1 C1 C6 113.1(6) . . ?
C1 C2 C3 117.6(6) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C4 121.6(7) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 121.4(6) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.1(7) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 S1 129.3(5) . . ?
C1 C6 S1 110.0(5) . . ?
C7 S1 C6 90.0(3) . . ?
N1 C7 C8 118.6(6) . . ?
N1 C7 S1 115.8(5) . . ?
C8 C7 S1 125.6(5) . . ?
N2 C8 C9 120.7(6) . . ?
N2 C8 C7 112.9(5) . . ?
C9 C8 C7 126.4(6) . . ?
C11 N2 C8 116.4(5) . . ?
C11 N2 Ir1 124.7(4) . . ?
C8 N2 Ir1 118.9(4) . . ?
N2 C11 C10 122.1(6) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N3 C10 C11 121.1(6) . . ?
N3 C10 C12 121.0(6) . . ?
C11 C10 C12 117.9(6) . . ?
C9 N3 C10 116.4(5) . . ?
N3 C9 C8 123.1(6) . . ?
N3 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C17 C12 C13 119.9(6) . . ?
C17 C12 C10 121.5(6) . . ?
C13 C12 C10 118.5(6) . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 117.3(6) . . ?
C13 C14 C18 121.0(6) . . ?
C15 C14 C18 121.7(6) . . ?
C16 C15 C14 122.6(6) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 118.6(6) . . ?
C15 C16 C22 120.0(7) . . ?
C17 C16 C22 121.3(7) . . ?
C12 C17 C16 120.4(6) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C20 113.3(8) . . ?
C19 C18 C14 112.2(7) . . ?
C20 C18 C14 108.6(6) . . ?
C19 C18 C21 104.6(7) . . ?
C20 C18 C21 106.0(7) . . ?
C14 C18 C21 111.9(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C22 C16 114.7(8) . . ?
C25 C22 C24 109.3(9) . . ?
C16 C22 C24 113.2(8) . . ?
C25 C22 C23 110.9(9) . . ?
C16 C22 C23 106.2(8) . . ?
C24 C22 C23 101.7(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 N4 C30 118.4(6) . . ?
C26 N4 Ir1 125.9(5) . . ?
C30 N4 Ir1 115.6(5) . . ?
N4 C26 C27 123.8(7) . . ?
N4 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C26 C27 C28 117.7(7) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C29 C28 C27 119.9(8) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 N4 119.8(7) . . ?
C29 C30 C31 126.7(7) . . ?
N4 C30 C31 113.5(6) . . ?
C32 C31 C36 121.4(8) . . ?
C32 C31 C30 124.0(8) . . ?
C36 C31 C30 114.6(6) . . ?
C33 C32 C31 120.1(8) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.1(8) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 120.3(8) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 117.0(7) . . ?
C35 C36 Ir1 127.7(6) . . ?
C31 C36 Ir1 115.3(5) . . ?
C37 N5 C41 119.7(6) . . ?
C37 N5 Ir1 124.8(5) . . ?
C41 N5 Ir1 115.5(4) . . ?
N5 C37 C38 122.3(7) . . ?
N5 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C37 C38 C39 117.9(7) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
C40 C39 C38 120.1(8) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.1(8) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
N5 C41 C40 119.9(7) . . ?
N5 C41 C42 113.4(6) . . ?
C40 C41 C42 126.7(7) . . ?
C47 C42 C43 121.8(7) . . ?
C47 C42 C41 115.4(6) . . ?
C43 C42 C41 122.8(7) . . ?
C44 C43 C42 120.2(7) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.2(7) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.5(7) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 121.9(7) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C42 116.3(6) . . ?
C46 C47 Ir1 128.5(5) . . ?
C42 C47 Ir1 114.9(5) . . ?
F4 P1 F3 89.8(3) . . ?
F4 P1 F5 89.9(3) . . ?
F3 P1 F5 91.2(3) . . ?
F4 P1 F6 91.6(3) . . ?
F3 P1 F6 89.3(3) . . ?
F5 P1 F6 178.5(3) . . ?
F4 P1 F2 179.4(3) . . ?
F3 P1 F2 90.7(3) . . ?
F5 P1 F2 89.8(3) . . ?
F6 P1 F2 88.7(3) . . ?
F4 P1 F1 90.0(3) . . ?
F3 P1 F1 179.3(3) . . ?
F5 P1 F1 89.5(3) . . ?
F6 P1 F1 90.1(3) . . ?
F2 P1 F1 89.5(3) . . ?

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
C7 N1 C1 C2 -179.2(6) . . . . ?
Ir1 N1 C1 C2 1.9(11) . . . . ?
C7 N1 C1 C6 2.7(8) . . . . ?
Ir1 N1 C1 C6 -176.2(4) . . . . ?
N1 C1 C2 C3 -178.7(6) . . . . ?
C6 C1 C2 C3 -0.6(10) . . . . ?
C1 C2 C3 C4 0.4(11) . . . . ?
C2 C3 C4 C5 -0.5(11) . . . . ?
C3 C4 C5 C6 0.9(11) . . . . ?
C4 C5 C6 C1 -1.2(10) . . . . ?
C4 C5 C6 S1 -179.4(5) . . . . ?
C2 C1 C6 C5 1.1(10) . . . . ?
N1 C1 C6 C5 179.3(6) . . . . ?
C2 C1 C6 S1 179.6(5) . . . . ?
N1 C1 C6 S1 -2.1(7) . . . . ?
C5 C6 S1 C7 179.2(7) . . . . ?
C1 C6 S1 C7 0.8(5) . . . . ?
C1 N1 C7 C8 -179.7(5) . . . . ?
Ir1 N1 C7 C8 -0.5(7) . . . . ?
C1 N1 C7 S1 -2.0(7) . . . . ?
Ir1 N1 C7 S1 177.1(3) . . . . ?
C6 S1 C7 N1 0.7(5) . . . . ?
C6 S1 C7 C8 178.1(6) . . . . ?
N1 C7 C8 N2 0.1(8) . . . . ?
S1 C7 C8 N2 -177.3(5) . . . . ?
N1 C7 C8 C9 -178.4(6) . . . . ?
S1 C7 C8 C9 4.2(10) . . . . ?
C9 C8 N2 C11 -0.1(9) . . . . ?
C7 C8 N2 C11 -178.7(5) . . . . ?
C9 C8 N2 Ir1 179.1(4) . . . . ?
C7 C8 N2 Ir1 0.5(7) . . . . ?
C8 N2 C11 C10 -3.2(9) . . . . ?
Ir1 N2 C11 C10 177.6(4) . . . . ?
N2 C11 C10 N3 4.7(10) . . . . ?
N2 C11 C10 C12 -177.2(6) . . . . ?
C11 C10 N3 C9 -2.4(9) . . . . ?
C12 C10 N3 C9 179.5(6) . . . . ?
C10 N3 C9 C8 -1.0(9) . . . . ?
N2 C8 C9 N3 2.4(10) . . . . ?
C7 C8 C9 N3 -179.2(6) . . . . ?
N3 C10 C12 C17 30.6(9) . . . . ?
C11 C10 C12 C17 -147.5(6) . . . . ?
N3 C10 C12 C13 -153.0(6) . . . . ?
C11 C10 C12 C13 28.9(9) . . . . ?
C17 C12 C13 C14 0.4(10) . . . . ?
C10 C12 C13 C14 -176.0(6) . . . . ?
C12 C13 C14 C15 0.6(10) . . . . ?
C12 C13 C14 C18 179.7(6) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C18 C14 C15 C16 179.9(7) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C14 C15 C16 C22 177.4(8) . . . . ?
C13 C12 C17 C16 -1.1(10) . . . . ?
C10 C12 C17 C16 175.2(6) . . . . ?
C15 C16 C17 C12 0.7(10) . . . . ?
C22 C16 C17 C12 -176.4(8) . . . . ?
C13 C14 C18 C19 136.6(8) . . . . ?
C15 C14 C18 C19 -44.3(10) . . . . ?
C13 C14 C18 C20 -97.3(9) . . . . ?
C15 C14 C18 C20 81.8(9) . . . . ?
C13 C14 C18 C21 19.4(10) . . . . ?
C15 C14 C18 C21 -161.5(7) . . . . ?
C15 C16 C22 C25 157.2(9) . . . . ?
C17 C16 C22 C25 -25.8(13) . . . . ?
C15 C16 C22 C24 30.9(12) . . . . ?
C17 C16 C22 C24 -152.1(8) . . . . ?
C15 C16 C22 C23 -80.0(10) . . . . ?
C17 C16 C22 C23 97.1(9) . . . . ?
C30 N4 C26 C27 -1.1(10) . . . . ?
Ir1 N4 C26 C27 174.4(5) . . . . ?
N4 C26 C27 C28 1.4(11) . . . . ?
C26 C27 C28 C29 0.0(12) . . . . ?
C27 C28 C29 C30 -1.6(12) . . . . ?
C28 C29 C30 N4 1.8(11) . . . . ?
C28 C29 C30 C31 -178.2(7) . . . . ?
C26 N4 C30 C29 -0.5(9) . . . . ?
Ir1 N4 C30 C29 -176.5(5) . . . . ?
C26 N4 C30 C31 179.5(6) . . . . ?
Ir1 N4 C30 C31 3.5(7) . . . . ?
C29 C30 C31 C32 -3.3(11) . . . . ?
N4 C30 C31 C32 176.7(6) . . . . ?
C29 C30 C31 C36 177.5(6) . . . . ?
N4 C30 C31 C36 -2.5(8) . . . . ?
C36 C31 C32 C33 -0.8(11) . . . . ?
C30 C31 C32 C33 -179.9(7) . . . . ?
C31 C32 C33 C34 -0.5(12) . . . . ?
C32 C33 C34 C35 0.2(13) . . . . ?
C33 C34 C35 C36 1.5(12) . . . . ?
C34 C35 C36 C31 -2.7(10) . . . . ?
C34 C35 C36 Ir1 178.7(5) . . . . ?
C32 C31 C36 C35 2.4(10) . . . . ?
C30 C31 C36 C35 -178.4(6) . . . . ?
C32 C31 C36 Ir1 -178.9(5) . . . . ?
C30 C31 C36 Ir1 0.4(7) . . . . ?
C41 N5 C37 C38 -1.6(11) . . . . ?
Ir1 N5 C37 C38 179.8(6) . . . . ?
N5 C37 C38 C39 2.0(12) . . . . ?
C37 C38 C39 C40 -1.1(14) . . . . ?
C38 C39 C40 C41 0.0(14) . . . . ?
C37 N5 C41 C40 0.4(10) . . . . ?
Ir1 N5 C41 C40 179.1(6) . . . . ?
C37 N5 C41 C42 178.1(6) . . . . ?
Ir1 N5 C41 C42 -3.2(8) . . . . ?
C39 C40 C41 N5 0.4(12) . . . . ?
C39 C40 C41 C42 -177.0(8) . . . . ?
N5 C41 C42 C47 -1.9(9) . . . . ?
C40 C41 C42 C47 175.7(7) . . . . ?
N5 C41 C42 C43 175.8(7) . . . . ?
C40 C41 C42 C43 -6.6(12) . . . . ?
C47 C42 C43 C44 -3.2(12) . . . . ?
C41 C42 C43 C44 179.3(7) . . . . ?
C42 C43 C44 C45 0.6(12) . . . . ?
C43 C44 C45 C46 2.0(12) . . . . ?
C44 C45 C46 C47 -2.2(11) . . . . ?
C45 C46 C47 C42 -0.3(10) . . . . ?
C45 C46 C47 Ir1 173.3(5) . . . . ?
C43 C42 C47 C46 3.0(10) . . . . ?
C41 C42 C47 C46 -179.3(6) . . . . ?
C43 C42 C47 Ir1 -171.6(6) . . . . ?
C41 C42 C47 Ir1 6.2(8) . . . . ?

_refine_diff_density_max         2.022
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.162




####################################################################### 
# 
# 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_mmlb230609
_database_code_depnum_ccdc_archive 'CCDC 2338501'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;Service de Radiocristallographie, Universite de Strasbourg, CNRS
France
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H80 Ir2 N8 S2, 2(F6 P), 6(C H2 Cl2)'
_chemical_formula_sum            'C92 H92 Cl12 F12 Ir2 N8 P2 S2'
_chemical_formula_weight         2473.59

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.8187(5)
_cell_length_b                   14.2975(6)
_cell_length_c                   16.2225(8)
_cell_angle_alpha                109.656(2)
_cell_angle_beta                 108.743(2)
_cell_angle_gamma                101.975(2)
_cell_volume                     2479.90(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.80

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.150
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81496
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         30.074
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14497
_reflns_number_gt                12606
_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 APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0272P)²+5.5073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14497
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_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 0.0043(3) 0.0341(2) 0.4792(2) 0.0146(6) Uani 1 1 d . . . . .
C2 C 0.1561(3) 0.1319(2) 0.6199(2) 0.0154(6) Uani 1 1 d . . . . .
C3 C 0.2574(3) 0.2276(2) 0.6926(2) 0.0145(6) Uani 1 1 d . . . . .
C4 C 0.3280(3) 0.2388(2) 0.7825(2) 0.0173(6) Uani 1 1 d . . . . .
H4 H 0.314843 0.181274 0.799386 0.021 Uiso 1 1 calc R U . . .
C5 C 0.4180(3) 0.3346(2) 0.8478(2) 0.0178(6) Uani 1 1 d . . . . .
H5 H 0.467025 0.343644 0.910119 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4363(3) 0.4177(2) 0.8216(2) 0.0154(6) Uani 1 1 d . . . . .
C7 C 0.3636(3) 0.3992(2) 0.7284(2) 0.0155(6) Uani 1 1 d . . . . .
H7 H 0.376826 0.454849 0.709222 0.019 Uiso 1 1 calc R U . . .
C8 C 0.5296(3) 0.5236(2) 0.8886(2) 0.0170(6) Uani 1 1 d . . . . .
C9 C 0.6380(3) 0.5312(2) 0.9505(2) 0.0178(6) Uani 1 1 d . . . . .
H9 H 0.651065 0.468518 0.951707 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7288(3) 0.6301(3) 1.0113(2) 0.0182(6) Uani 1 1 d . . . . .
C11 C 0.7060(3) 0.7197(3) 1.0065(2) 0.0198(6) Uani 1 1 d . . . . .
H11 H 0.766960 0.787140 1.046863 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5972(3) 0.7148(2) 0.9449(2) 0.0196(6) Uani 1 1 d . . . . .
C13 C 0.5090(3) 0.6150(2) 0.8864(2) 0.0179(6) Uani 1 1 d . . . . .
H13 H 0.433957 0.609141 0.844433 0.021 Uiso 1 1 calc R U . . .
C14 C 0.8497(3) 0.6342(3) 1.0748(2) 0.0231(7) Uani 1 1 d . . . . .
C15 C 0.8354(4) 0.5672(3) 1.1300(3) 0.0370(10) Uani 1 1 d . . . . .
H15A H 0.799782 0.596696 1.173071 0.056 Uiso 1 1 calc R U . . .
H15B H 0.912758 0.568400 1.168301 0.056 Uiso 1 1 calc R U . . .
H15C H 0.784424 0.493856 1.083836 0.056 Uiso 1 1 calc R U . . .
C16 C 0.9078(3) 0.5908(3) 1.0090(3) 0.0383(10) Uani 1 1 d . . . . .
H16A H 0.858845 0.516957 0.962707 0.057 Uiso 1 1 calc R U . . .
H16B H 0.985782 0.593773 1.048217 0.057 Uiso 1 1 calc R U . . .
H16C H 0.916122 0.633709 0.973862 0.057 Uiso 1 1 calc R U . . .
C17 C 0.9312(3) 0.7477(3) 1.1503(3) 0.0302(8) Uani 1 1 d . . . . .
H17A H 0.946515 0.791610 1.117427 0.045 Uiso 1 1 calc R U . . .
H17B H 1.005742 0.746020 1.190705 0.045 Uiso 1 1 calc R U . . .
H17C H 0.893238 0.777752 1.191085 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5786(3) 0.8161(3) 0.9426(3) 0.0254(7) Uani 1 1 d . . . . .
C19 C 0.6735(4) 0.8740(3) 0.9201(3) 0.0379(10) Uani 1 1 d . . . . .
H19A H 0.751654 0.892094 0.970260 0.057 Uiso 1 1 calc R U . . .
H19B H 0.661859 0.939192 0.918646 0.057 Uiso 1 1 calc R U . . .
H19C H 0.667290 0.827747 0.857098 0.057 Uiso 1 1 calc R U . . .
C20 C 0.4581(4) 0.7935(3) 0.8646(3) 0.0411(11) Uani 1 1 d . . . . .
H20A H 0.450673 0.747181 0.801132 0.062 Uiso 1 1 calc R U . . .
H20B H 0.451004 0.860533 0.864771 0.062 Uiso 1 1 calc R U . . .
H20C H 0.395569 0.758464 0.878067 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5873(4) 0.8877(3) 1.0413(3) 0.0335(9) Uani 1 1 d . . . . .
H21A H 0.525913 0.850670 1.054579 0.050 Uiso 1 1 calc R U . . .
H21B H 0.576775 0.953424 1.040449 0.050 Uiso 1 1 calc R U . . .
H21C H 0.664915 0.904884 1.091777 0.050 Uiso 1 1 calc R U . . .
C22 C -0.0291(3) 0.2983(3) 0.5979(2) 0.0236(7) Uani 1 1 d . . . . .
H22 H -0.049010 0.224659 0.581737 0.028 Uiso 1 1 calc R U . . .
C23 C -0.0919(3) 0.3520(3) 0.6377(3) 0.0301(8) Uani 1 1 d . . . . .
H23 H -0.154565 0.316103 0.647589 0.036 Uiso 1 1 calc R U . . .
C24 C -0.0607(4) 0.4601(3) 0.6627(3) 0.0327(9) Uani 1 1 d . . . . .
H24 H -0.101394 0.499610 0.690796 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0295(3) 0.5093(3) 0.6464(3) 0.0293(8) Uani 1 1 d . . . . .
H25 H 0.051406 0.583270 0.663571 0.035 Uiso 1 1 calc R U . . .
C26 C 0.0894(3) 0.4512(3) 0.6048(2) 0.0217(7) Uani 1 1 d . . . . .
C27 C 0.1815(3) 0.4916(3) 0.5776(2) 0.0222(7) Uani 1 1 d . . . . .
C28 C 0.2290(3) 0.5984(3) 0.5990(3) 0.0296(8) Uani 1 1 d . . . . .
H28 H 0.206183 0.649551 0.636969 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3097(4) 0.6298(3) 0.5647(3) 0.0337(9) Uani 1 1 d . . . . .
H29 H 0.342694 0.702455 0.579311 0.040 Uiso 1 1 calc R U . . .
C30 C 0.3415(3) 0.5540(3) 0.5090(3) 0.0303(8) Uani 1 1 d . . . . .
H30 H 0.394142 0.574714 0.483061 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2975(3) 0.4481(3) 0.4904(2) 0.0230(7) Uani 1 1 d . . . . .
H31 H 0.321837 0.397798 0.453175 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2180(3) 0.4144(2) 0.5257(2) 0.0184(6) Uani 1 1 d . . . . .
C33 C 0.3630(3) 0.2228(3) 0.4934(2) 0.0229(7) Uani 1 1 d . . . . .
H33 H 0.402972 0.259537 0.561847 0.028 Uiso 1 1 calc R U . . .
C34 C 0.4240(3) 0.1845(3) 0.4419(3) 0.0299(8) Uani 1 1 d . . . . .
H34 H 0.504747 0.195215 0.474506 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3662(4) 0.1303(4) 0.3424(3) 0.0357(9) Uani 1 1 d . . . . .
H35 H 0.406360 0.102230 0.305638 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2492(3) 0.1173(3) 0.2969(3) 0.0316(8) Uani 1 1 d . . . . .
H36 H 0.208410 0.080385 0.228483 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1909(3) 0.1585(3) 0.3514(2) 0.0216(7) Uani 1 1 d . . . . .
C38 C 0.0692(3) 0.1550(3) 0.3134(2) 0.0207(7) Uani 1 1 d . . . . .
C39 C -0.0080(3) 0.1017(3) 0.2149(2) 0.0267(8) Uani 1 1 d . . . . .
H39 H 0.017185 0.064690 0.168900 0.032 Uiso 1 1 calc R U . . .
C40 C -0.1214(3) 0.1036(3) 0.1853(3) 0.0289(8) Uani 1 1 d . . . . .
H40 H -0.173721 0.068634 0.118585 0.035 Uiso 1 1 calc R U . . .
C41 C -0.1587(3) 0.1562(3) 0.2526(3) 0.0270(8) Uani 1 1 d . . . . .
H41 H -0.236888 0.156325 0.231959 0.032 Uiso 1 1 calc R U . . .
C42 C -0.0817(3) 0.2089(3) 0.3506(2) 0.0227(7) Uani 1 1 d . . . . .
H42 H -0.108467 0.244441 0.396088 0.027 Uiso 1 1 calc R U . . .
C43 C 0.0339(3) 0.2105(2) 0.3831(2) 0.0167(6) Uani 1 1 d . . . . .
C44 C 0.7075(4) 0.5841(4) 0.7649(3) 0.0391(10) Uani 1 1 d . . . . .
H44A H 0.702229 0.592340 0.826344 0.047 Uiso 1 1 calc R U . . .
H44B H 0.714281 0.514004 0.735396 0.047 Uiso 1 1 calc R U . . .
C45 C 0.6495(4) 0.0303(4) 0.4829(4) 0.0546(14) Uani 1 1 d . . . . .
H45A H 0.601825 -0.046423 0.445238 0.065 Uiso 1 1 calc R U . . .
H45B H 0.606427 0.064973 0.516852 0.065 Uiso 1 1 calc R U . . .
C46 C 0.8258(5) 0.1839(6) 0.9474(5) 0.0694(17) Uani 1 1 d . . . . .
H46A H 0.743524 0.135411 0.903766 0.083 Uiso 0.7 1 calc R U P A 1
H46B H 0.852634 0.225084 0.915127 0.083 Uiso 0.7 1 calc R U P A 1
H46C H 0.876672 0.255636 0.963425 0.083 Uiso 0.3 1 calc R U P B 2
H46D H 0.772331 0.150333 0.877688 0.083 Uiso 0.3 1 calc R U P B 2
N1 N 0.0954(2) 0.12984(19) 0.53541(18) 0.0133(5) Uani 1 1 d . . . . .
N2 N 0.2758(2) 0.30666(19) 0.66449(18) 0.0138(5) Uani 1 1 d . . . . .
N3 N 0.0586(2) 0.3453(2) 0.58106(19) 0.0185(5) Uani 1 1 d . . . . .
N4 N 0.2486(2) 0.2099(2) 0.44988(19) 0.0168(5) Uani 1 1 d . . . . .
F1 F 0.5031(2) 0.2070(3) 0.6889(2) 0.0599(8) Uani 1 1 d . . . . .
F2 F 0.6470(3) 0.2352(3) 0.6387(2) 0.0615(8) Uani 1 1 d . . . . .
F3 F 0.7818(3) 0.2888(4) 0.7878(3) 0.0957(14) Uani 1 1 d . . . . .
F4 F 0.6414(3) 0.2680(3) 0.8407(2) 0.0704(10) Uani 1 1 d . . . . .
F5 F 0.6386(4) 0.1317(3) 0.7181(3) 0.0935(13) Uani 1 1 d . . . . .
F6 F 0.6414(4) 0.3642(3) 0.7595(3) 0.0920(13) Uani 1 1 d . . . . .
P1 P 0.64409(10) 0.24882(9) 0.73929(8) 0.0349(2) Uani 1 1 d . . . . .
S1 S 0.10567(7) 0.02010(6) 0.63602(5) 0.01580(14) Uani 1 1 d . . . . .
Ir1 Ir 0.15398(2) 0.27070(2) 0.52025(2) 0.01338(4) Uani 1 1 d . . . . .
Cl1 Cl 0.57767(10) 0.58750(11) 0.68623(8) 0.0492(3) Uani 1 1 d . . . . .
Cl2 Cl 0.83408(10) 0.68428(9) 0.78943(9) 0.0456(3) Uani 1 1 d . . . . .
Cl3 Cl 0.66580(12) 0.08419(11) 0.40343(13) 0.0636(4) Uani 1 1 d . . . . .
Cl4 Cl 0.78623(11) 0.04686(9) 0.56897(11) 0.0525(3) Uani 1 1 d . . . . .
Cl5 Cl 0.8305(3) 0.2727(3) 1.0577(2) 0.0905(8) Uani 0.7 1 d . . P C 1
Cl5B Cl 0.7439(7) 0.1968(6) 1.0107(5) 0.0905(8) Uani 0.3 1 d . . P C 2
Cl6 Cl 0.91475(12) 0.10925(10) 0.96800(9) 0.0514(3) Uani 1 1 d . . . . .


_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 C1 1.366(6) 2_556 ?
C1 N1 1.372(4) . ?
C1 S1 1.720(3) 2_556 ?
C2 N1 1.327(4) . ?
C2 C3 1.463(4) . ?
C2 S1 1.733(3) . ?
C3 N2 1.359(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(4) . ?
C6 C8 1.486(4) . ?
C7 N2 1.342(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 C13 1.395(4) . ?
C9 C10 1.403(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(5) . ?
C10 C14 1.536(4) . ?
C11 C12 1.403(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(4) . ?
C12 C18 1.526(5) . ?
C13 H13 0.9500 . ?
C14 C16 1.529(5) . ?
C14 C15 1.537(5) . ?
C14 C17 1.537(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.534(5) . ?
C18 C21 1.535(5) . ?
C18 C19 1.540(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.341(4) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(5) . ?
C25 H25 0.9500 . ?
C26 N3 1.363(4) . ?
C26 C27 1.464(5) . ?
C27 C28 1.395(5) . ?
C27 C32 1.409(5) . ?
C28 C29 1.387(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(5) . ?
C31 H31 0.9500 . ?
C32 Ir1 2.009(3) . ?
C33 N4 1.349(4) . ?
C33 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(5) . ?
C36 H36 0.9500 . ?
C37 N4 1.366(4) . ?
C37 C38 1.465(5) . ?
C38 C39 1.401(5) . ?
C38 C43 1.409(5) . ?
C39 C40 1.385(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(5) . ?
C42 H42 0.9500 . ?
C43 Ir1 2.006(3) . ?
C44 Cl2 1.755(4) . ?
C44 Cl1 1.764(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 Cl3 1.753(6) . ?
C45 Cl4 1.764(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 Cl5B 1.682(9) . ?
C46 Cl6 1.747(6) . ?
C46 Cl5 1.785(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
N1 Ir1 2.122(2) . ?
N2 Ir1 2.165(2) . ?
N3 Ir1 2.052(3) . ?
N4 Ir1 2.046(3) . ?
F1 P1 1.601(3) . ?
F2 P1 1.590(3) . ?
F3 P1 1.565(3) . ?
F4 P1 1.588(3) . ?
F5 P1 1.573(4) . ?
F6 P1 1.580(4) . ?

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
C1 C1 N1 115.7(3) 2_556 . ?
C1 C1 S1 111.3(3) 2_556 2_556 ?
N1 C1 S1 133.0(2) . 2_556 ?
N1 C2 C3 118.6(3) . . ?
N1 C2 S1 116.4(2) . . ?
C3 C2 S1 124.9(2) . . ?
N2 C3 C4 122.1(3) . . ?
N2 C3 C2 113.9(3) . . ?
C4 C3 C2 124.0(3) . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 117.8(3) . . ?
C5 C6 C8 122.5(3) . . ?
C7 C6 C8 119.7(3) . . ?
N2 C7 C6 123.2(3) . . ?
N2 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C9 C8 C13 120.2(3) . . ?
C9 C8 C6 120.1(3) . . ?
C13 C8 C6 119.7(3) . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 117.6(3) . . ?
C11 C10 C14 123.2(3) . . ?
C9 C10 C14 119.1(3) . . ?
C10 C11 C12 123.0(3) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 C18 122.2(3) . . ?
C11 C12 C18 120.3(3) . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C16 C14 C10 108.1(3) . . ?
C16 C14 C15 110.1(3) . . ?
C10 C14 C15 110.3(3) . . ?
C16 C14 C17 108.6(3) . . ?
C10 C14 C17 112.4(3) . . ?
C15 C14 C17 107.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C20 112.4(3) . . ?
C12 C18 C21 109.3(3) . . ?
C20 C18 C21 108.4(3) . . ?
C12 C18 C19 109.2(3) . . ?
C20 C18 C19 107.5(3) . . ?
C21 C18 C19 110.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 123.1(3) . . ?
N3 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 118.0(4) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N3 C26 C25 119.7(3) . . ?
N3 C26 C27 114.0(3) . . ?
C25 C26 C27 126.2(3) . . ?
C28 C27 C32 121.5(3) . . ?
C28 C27 C26 123.1(3) . . ?
C32 C27 C26 115.4(3) . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 117.1(3) . . ?
C31 C32 Ir1 128.9(3) . . ?
C27 C32 Ir1 113.9(2) . . ?
N4 C33 C34 122.3(3) . . ?
N4 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 119.1(4) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
N4 C37 C36 120.2(3) . . ?
N4 C37 C38 113.6(3) . . ?
C36 C37 C38 126.2(3) . . ?
C39 C38 C43 121.4(3) . . ?
C39 C38 C37 123.3(3) . . ?
C43 C38 C37 115.3(3) . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C38 117.5(3) . . ?
C42 C43 Ir1 127.6(3) . . ?
C38 C43 Ir1 114.5(2) . . ?
Cl2 C44 Cl1 112.3(2) . . ?
Cl2 C44 H44A 109.1 . . ?
Cl1 C44 H44A 109.2 . . ?
Cl2 C44 H44B 109.2 . . ?
Cl1 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
Cl3 C45 Cl4 112.2(3) . . ?
Cl3 C45 H45A 109.2 . . ?
Cl4 C45 H45A 109.2 . . ?
Cl3 C45 H45B 109.2 . . ?
Cl4 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
Cl5B C46 Cl6 115.0(4) . . ?
Cl6 C46 Cl5 111.4(3) . . ?
Cl6 C46 H46A 109.3 . . ?
Cl5 C46 H46A 109.3 . . ?
Cl6 C46 H46B 109.3 . . ?
Cl5 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
Cl5B C46 H46C 108.5 . . ?
Cl6 C46 H46C 108.5 . . ?
Cl5B C46 H46D 108.5 . . ?
Cl6 C46 H46D 108.5 . . ?
H46C C46 H46D 107.5 . . ?
C2 N1 C1 108.9(2) . . ?
C2 N1 Ir1 115.60(19) . . ?
C1 N1 Ir1 135.5(2) . . ?
C7 N2 C3 118.0(3) . . ?
C7 N2 Ir1 126.5(2) . . ?
C3 N2 Ir1 115.53(19) . . ?
C22 N3 C26 119.3(3) . . ?
C22 N3 Ir1 125.4(2) . . ?
C26 N3 Ir1 115.3(2) . . ?
C33 N4 C37 119.2(3) . . ?
C33 N4 Ir1 124.7(2) . . ?
C37 N4 Ir1 115.9(2) . . ?
F3 P1 F5 90.1(3) . . ?
F3 P1 F6 93.2(3) . . ?
F5 P1 F6 176.5(2) . . ?
F3 P1 F4 90.44(19) . . ?
F5 P1 F4 90.9(2) . . ?
F6 P1 F4 88.0(2) . . ?
F3 P1 F2 89.58(18) . . ?
F5 P1 F2 91.8(2) . . ?
F6 P1 F2 89.3(2) . . ?
F4 P1 F2 177.3(2) . . ?
F3 P1 F1 179.5(2) . . ?
F5 P1 F1 89.4(2) . . ?
F6 P1 F1 87.2(2) . . ?
F4 P1 F1 89.87(17) . . ?
F2 P1 F1 90.13(16) . . ?
C1 S1 C2 87.74(14) 2_556 . ?
C43 Ir1 C32 93.27(12) . . ?
C43 Ir1 N4 80.42(12) . . ?
C32 Ir1 N4 92.51(12) . . ?
C43 Ir1 N3 95.74(12) . . ?
C32 Ir1 N3 80.55(13) . . ?
N4 Ir1 N3 171.92(11) . . ?
C43 Ir1 N1 93.89(11) . . ?
C32 Ir1 N1 172.15(11) . . ?
N4 Ir1 N1 91.88(10) . . ?
N3 Ir1 N1 95.50(10) . . ?
C43 Ir1 N2 169.84(10) . . ?
C32 Ir1 N2 96.64(11) . . ?
N4 Ir1 N2 96.87(10) . . ?
N3 Ir1 N2 88.10(10) . . ?
N1 Ir1 N2 76.36(9) . . ?

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 C2 C3 N2 1.7(4) . . . . ?
S1 C2 C3 N2 -176.8(2) . . . . ?
N1 C2 C3 C4 -179.3(3) . . . . ?
S1 C2 C3 C4 2.3(5) . . . . ?
N2 C3 C4 C5 2.3(5) . . . . ?
C2 C3 C4 C5 -176.7(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C4 C5 C6 C8 178.6(3) . . . . ?
C5 C6 C7 N2 1.7(5) . . . . ?
C8 C6 C7 N2 -178.4(3) . . . . ?
C5 C6 C8 C9 37.9(5) . . . . ?
C7 C6 C8 C9 -141.9(3) . . . . ?
C5 C6 C8 C13 -144.6(3) . . . . ?
C7 C6 C8 C13 35.6(4) . . . . ?
C13 C8 C9 C10 -0.3(5) . . . . ?
C6 C8 C9 C10 177.3(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C8 C9 C10 C14 -176.8(3) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C14 C10 C11 C12 176.7(3) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C10 C11 C12 C18 -179.5(3) . . . . ?
C9 C8 C13 C12 1.0(5) . . . . ?
C6 C8 C13 C12 -176.6(3) . . . . ?
C11 C12 C13 C8 -0.8(5) . . . . ?
C18 C12 C13 C8 178.7(3) . . . . ?
C11 C10 C14 C16 -105.1(4) . . . . ?
C9 C10 C14 C16 71.0(4) . . . . ?
C11 C10 C14 C15 134.4(4) . . . . ?
C9 C10 C14 C15 -49.5(4) . . . . ?
C11 C10 C14 C17 14.8(5) . . . . ?
C9 C10 C14 C17 -169.1(3) . . . . ?
C13 C12 C18 C20 -4.5(5) . . . . ?
C11 C12 C18 C20 175.0(4) . . . . ?
C13 C12 C18 C21 115.9(4) . . . . ?
C11 C12 C18 C21 -64.6(4) . . . . ?
C13 C12 C18 C19 -123.7(4) . . . . ?
C11 C12 C18 C19 55.8(4) . . . . ?
N3 C22 C23 C24 -1.2(5) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C25 C26 N3 -0.6(5) . . . . ?
C24 C25 C26 C27 175.7(4) . . . . ?
N3 C26 C27 C28 -177.2(3) . . . . ?
C25 C26 C27 C28 6.2(6) . . . . ?
N3 C26 C27 C32 4.3(4) . . . . ?
C25 C26 C27 C32 -172.3(3) . . . . ?
C32 C27 C28 C29 3.3(6) . . . . ?
C26 C27 C28 C29 -175.1(3) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C31 -2.6(6) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C30 C31 C32 C27 2.2(5) . . . . ?
C30 C31 C32 Ir1 -173.5(3) . . . . ?
C28 C27 C32 C31 -4.5(5) . . . . ?
C26 C27 C32 C31 174.0(3) . . . . ?
C28 C27 C32 Ir1 171.9(3) . . . . ?
C26 C27 C32 Ir1 -9.6(4) . . . . ?
N4 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C36 C37 N4 -1.2(6) . . . . ?
C35 C36 C37 C38 177.3(4) . . . . ?
N4 C37 C38 C39 -176.7(3) . . . . ?
C36 C37 C38 C39 4.7(6) . . . . ?
N4 C37 C38 C43 4.0(4) . . . . ?
C36 C37 C38 C43 -174.6(3) . . . . ?
C43 C38 C39 C40 0.0(5) . . . . ?
C37 C38 C39 C40 -179.3(3) . . . . ?
C38 C39 C40 C41 -1.0(5) . . . . ?
C39 C40 C41 C42 0.9(6) . . . . ?
C40 C41 C42 C43 0.3(5) . . . . ?
C41 C42 C43 C38 -1.3(5) . . . . ?
C41 C42 C43 Ir1 -174.5(3) . . . . ?
C39 C38 C43 C42 1.2(5) . . . . ?
C37 C38 C43 C42 -179.5(3) . . . . ?
C39 C38 C43 Ir1 175.3(3) . . . . ?
C37 C38 C43 Ir1 -5.4(4) . . . . ?
C3 C2 N1 C1 -179.3(3) . . . . ?
S1 C2 N1 C1 -0.7(3) . . . . ?
C3 C2 N1 Ir1 -1.5(4) . . . . ?
S1 C2 N1 Ir1 177.06(14) . . . . ?
C1 C1 N1 C2 0.7(5) 2_556 . . . ?
S1 C1 N1 C2 -179.8(3) 2_556 . . . ?
C1 C1 N1 Ir1 -176.5(3) 2_556 . . . ?
S1 C1 N1 Ir1 3.1(5) 2_556 . . . ?
C6 C7 N2 C3 0.1(5) . . . . ?
C6 C7 N2 Ir1 177.8(2) . . . . ?
C4 C3 N2 C7 -2.1(4) . . . . ?
C2 C3 N2 C7 177.0(3) . . . . ?
C4 C3 N2 Ir1 179.9(2) . . . . ?
C2 C3 N2 Ir1 -1.0(3) . . . . ?
C23 C22 N3 C26 0.7(5) . . . . ?
C23 C22 N3 Ir1 -178.9(3) . . . . ?
C25 C26 N3 C22 0.2(5) . . . . ?
C27 C26 N3 C22 -176.6(3) . . . . ?
C25 C26 N3 Ir1 179.8(3) . . . . ?
C27 C26 N3 Ir1 3.1(4) . . . . ?
C34 C33 N4 C37 -0.9(5) . . . . ?
C34 C33 N4 Ir1 -176.7(3) . . . . ?
C36 C37 N4 C33 1.8(5) . . . . ?
C38 C37 N4 C33 -176.9(3) . . . . ?
C36 C37 N4 Ir1 178.0(3) . . . . ?
C38 C37 N4 Ir1 -0.7(4) . . . . ?
N1 C2 S1 C1 0.5(3) . . . 2_556 ?
C3 C2 S1 C1 178.9(3) . . . 2_556 ?

_refine_diff_density_max         0.965
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.139



####################################################################### 
# 
# 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_emmlb230531sq
_database_code_depnum_ccdc_archive 'CCDC 2338502'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;Service de Radiocristallographie, Universite de Strasbourg, CNRS
France
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H78 Ir2 N10 S2, 2(F6 P), 7(C H2 Cl2),solvent'
_chemical_formula_sum            'C91 H92 Cl14 F12 Ir2 N10 P2 S2, solvent'
_chemical_formula_weight         2560.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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                   20.331(5)
_cell_length_b                   17.476(4)
_cell_length_c                   16.089(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.474(7)
_cell_angle_gamma                90
_cell_volume                     5711(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9301
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.22

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             2540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.784
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5039
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            149962
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         28.224
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13771
_reflns_number_gt                9568
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1068P)²+37.8140P] 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         13771
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2393
_refine_ls_wR_factor_gt          0.2059
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003

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 0.33466(2) 0.57745(2) 0.41481(2) 0.04796(13) Uani 1 1 d . . . . .
N1 N 0.3026(4) 0.5751(4) 0.5417(4) 0.0468(15) Uani 1 1 d . . . . .
C1 C 0.2435(4) 0.5919(6) 0.5668(6) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.210772 0.608629 0.526929 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2273(5) 0.5859(6) 0.6501(6) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.2716(4) 0.5609(5) 0.7073(5) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.3309(5) 0.5431(7) 0.6829(6) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.362931 0.525370 0.723089 0.074 Uiso 1 1 calc R U . . .
C4 C 0.3484(4) 0.5495(5) 0.6000(5) 0.0489(19) Uani 1 1 d . . . . .
C5 C 0.4112(4) 0.5293(5) 0.5666(5) 0.0486(19) Uani 1 1 d . . . . .
N3 N 0.4190(3) 0.5343(4) 0.4850(4) 0.0469(16) Uani 1 1 d . . . . .
C6 C 0.4801(4) 0.5122(5) 0.4668(5) 0.0469(18) Uani 1 1 d . . . . .
S1 S 0.52128(11) 0.50547(15) 0.37538(13) 0.0528(5) Uani 1 1 d . . . . .
C7 C 0.1596(5) 0.6011(7) 0.6765(6) 0.062(2) Uani 1 1 d . . . . .
C8 C 0.1160(5) 0.6410(9) 0.6271(7) 0.082(4) Uani 1 1 d . . . . .
H8 H 0.129803 0.661338 0.575962 0.098 Uiso 1 1 calc R U . . .
C9 C 0.0504(5) 0.6529(10) 0.6505(8) 0.094(4) Uani 1 1 d . . . . .
C10 C 0.0330(6) 0.6195(8) 0.7277(8) 0.084(4) Uani 1 1 d . . . . .
H10 H -0.010790 0.625334 0.744973 0.100 Uiso 1 1 calc R U . . .
C11 C 0.0761(6) 0.5802(8) 0.7765(9) 0.080(4) Uani 1 1 d . . . . .
C12 C 0.1397(5) 0.5707(6) 0.7520(7) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.170415 0.543168 0.786681 0.077 Uiso 1 1 calc R U . . .
C13 C 0.0034(8) 0.7005(16) 0.5944(12) 0.141(6) Uani 1 1 d . . . . .
C14 C 0.0116(8) 0.7860(14) 0.6173(12) 0.141(6) Uani 1 1 d . . . . .
H14A H 0.058263 0.800005 0.616169 0.212 Uiso 1 1 calc R U . . .
H14B H -0.004167 0.794764 0.673170 0.212 Uiso 1 1 calc R U . . .
H14C H -0.013903 0.817284 0.577014 0.212 Uiso 1 1 calc R U . . .
C15 C 0.0151(8) 0.6940(15) 0.5035(10) 0.151(9) Uani 1 1 d . . . . .
H15A H -0.012743 0.730992 0.472594 0.226 Uiso 1 1 calc R U . . .
H15B H 0.004102 0.642102 0.484417 0.226 Uiso 1 1 calc R U . . .
H15C H 0.061447 0.704618 0.493955 0.226 Uiso 1 1 calc R U . . .
C16 C -0.0686(8) 0.678(2) 0.6057(14) 0.214(15) Uani 1 1 d . . . . .
H16A H -0.097641 0.713480 0.574665 0.322 Uiso 1 1 calc R U . . .
H16B H -0.078009 0.679807 0.664850 0.322 Uiso 1 1 calc R U . . .
H16C H -0.076021 0.625798 0.584673 0.322 Uiso 1 1 calc R U . . .
C17 C 0.0510(8) 0.5470(11) 0.8572(10) 0.103(5) Uani 1 1 d . . . . .
C18 C -0.0103(9) 0.4970(14) 0.8383(13) 0.155(9) Uani 1 1 d . . . . .
H18A H -0.046731 0.529318 0.817374 0.232 Uiso 1 1 calc R U . . .
H18B H -0.022819 0.471215 0.889383 0.232 Uiso 1 1 calc R U . . .
H18C H -0.000278 0.458623 0.796291 0.232 Uiso 1 1 calc R U . . .
C19 C 0.1029(9) 0.5055(15) 0.9057(10) 0.148(8) Uani 1 1 d . . . . .
H19A H 0.114184 0.458467 0.876304 0.223 Uiso 1 1 calc R U . . .
H19B H 0.086955 0.492459 0.960542 0.223 Uiso 1 1 calc R U . . .
H19C H 0.142121 0.537914 0.912510 0.223 Uiso 1 1 calc R U . . .
C20 C 0.0313(11) 0.6143(14) 0.9134(11) 0.154(8) Uani 1 1 d . . . . .
H20A H 0.071006 0.640448 0.935228 0.231 Uiso 1 1 calc R U . . .
H20B H 0.006552 0.594562 0.959778 0.231 Uiso 1 1 calc R U . . .
H20C H 0.003765 0.650391 0.880862 0.231 Uiso 1 1 calc R U . . .
N4 N 0.3596(4) 0.6907(5) 0.4266(5) 0.060(2) Uani 1 1 d . . . . .
C21 C 0.4168(6) 0.7182(7) 0.4583(6) 0.070(3) Uani 1 1 d . . . . .
H21 H 0.448749 0.682599 0.479101 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4320(7) 0.7943(7) 0.4625(8) 0.080(3) Uani 1 1 d . . . . .
H22 H 0.473455 0.811085 0.485173 0.096 Uiso 1 1 calc R U . . .
C23 C 0.3853(9) 0.8462(8) 0.4329(10) 0.103(5) Uani 1 1 d . . . . .
H23 H 0.394708 0.899400 0.434572 0.123 Uiso 1 1 calc R U . . .
C24 C 0.3277(7) 0.8220(8) 0.4024(7) 0.078(3) Uani 1 1 d . . . . .
H24 H 0.296326 0.858439 0.381834 0.094 Uiso 1 1 calc R U . . .
C25 C 0.3112(6) 0.7423(6) 0.3995(7) 0.070(3) Uani 1 1 d . . . . .
C26 C 0.2518(6) 0.7058(7) 0.3655(6) 0.066(3) Uani 1 1 d . . . . .
C27 C 0.1954(7) 0.7457(9) 0.3384(8) 0.094(4) Uani 1 1 d . . . . .
H27 H 0.195991 0.800066 0.339202 0.112 Uiso 1 1 calc R U . . .
C28 C 0.1401(7) 0.7093(10) 0.3111(8) 0.101(5) Uani 1 1 d . . . . .
H28 H 0.102159 0.737723 0.293472 0.122 Uiso 1 1 calc R U . . .
C29 C 0.1390(6) 0.6294(10) 0.3089(8) 0.091(4) Uani 1 1 d . . . . .
H29 H 0.100416 0.603675 0.288418 0.109 Uiso 1 1 calc R U . . .
C30 C 0.1941(6) 0.5868(7) 0.3366(7) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.192441 0.532455 0.336150 0.086 Uiso 1 1 calc R U . . .
C31 C 0.2511(5) 0.6241(6) 0.3646(5) 0.057(2) Uani 1 1 d . . . . .
N5 N 0.3034(4) 0.4688(5) 0.3859(5) 0.0552(18) Uani 1 1 d . . . . .
C32 C 0.2698(6) 0.4235(6) 0.4351(8) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.261404 0.439940 0.489910 0.084 Uiso 1 1 calc R U . . .
C33 C 0.2465(6) 0.3523(8) 0.4076(9) 0.085(4) Uani 1 1 d . . . . .
H33 H 0.221530 0.320917 0.442678 0.103 Uiso 1 1 calc R U . . .
C34 C 0.2604(8) 0.3289(8) 0.3302(10) 0.100(4) Uani 1 1 d . . . . .
H34 H 0.244665 0.280587 0.310875 0.120 Uiso 1 1 calc R U . . .
C35 C 0.2956(7) 0.3723(8) 0.2802(10) 0.091(4) Uani 1 1 d . . . . .
H35 H 0.304386 0.354763 0.225897 0.109 Uiso 1 1 calc R U . . .
C36 C 0.3196(6) 0.4432(7) 0.3074(7) 0.071(3) Uani 1 1 d . . . . .
C37 C 0.3595(5) 0.4978(7) 0.2613(6) 0.067(3) Uani 1 1 d . . . . .
C38 C 0.3843(7) 0.4819(8) 0.1830(7) 0.087(4) Uani 1 1 d . . . . .
H38 H 0.373302 0.435196 0.155575 0.105 Uiso 1 1 calc R U . . .
C39 C 0.4249(8) 0.5344(9) 0.1457(8) 0.095(4) Uani 1 1 d . . . . .
H39 H 0.443189 0.523324 0.093716 0.114 Uiso 1 1 calc R U . . .
C40 C 0.4382(8) 0.6026(10) 0.1854(8) 0.094(4) Uani 1 1 d . . . . .
H40 H 0.465297 0.639105 0.159586 0.113 Uiso 1 1 calc R U . . .
C41 C 0.4131(5) 0.6197(7) 0.2624(6) 0.066(3) Uani 1 1 d . . . . .
H41 H 0.423901 0.667062 0.288634 0.079 Uiso 1 1 calc R U . . .
C42 C 0.3725(5) 0.5683(6) 0.3009(6) 0.056(2) Uani 1 1 d . . . . .
P1 P 0.3659(2) 0.2007(3) 0.1215(3) 0.1050(13) Uani 1 1 d . . . . .
F1 F 0.3248(11) 0.2241(8) 0.1972(10) 0.243(9) Uani 1 1 d . . . . .
F2 F 0.3977(7) 0.2835(7) 0.1249(9) 0.167(5) Uani 1 1 d . . . . .
F3 F 0.4140(9) 0.1660(10) 0.1902(11) 0.241(9) Uani 1 1 d . . . . .
F4 F 0.4138(9) 0.1724(10) 0.0570(12) 0.235(8) Uani 1 1 d . . . . .
F5 F 0.3323(6) 0.1194(6) 0.1150(8) 0.154(4) Uani 1 1 d . . . . .
F6 F 0.3131(8) 0.2309(7) 0.0584(10) 0.198(7) Uani 1 1 d . . . . .
C43 C 0.4710(10) 0.1843(14) 0.7812(13) 0.146(8) Uani 1 1 d . . . . .
H43A H 0.449323 0.140305 0.752511 0.175 Uiso 1 1 calc R U . . .
H43B H 0.455763 0.231808 0.752951 0.175 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5531(3) 0.1765(4) 0.7763(5) 0.181(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4494(2) 0.1862(3) 0.8883(3) 0.1251(15) Uani 1 1 d . . . . .
C44 C 0.7413(7) 0.3439(9) 0.8628(8) 0.098(4) Uani 1 1 d . . . . .
H44A H 0.761510 0.348704 0.808155 0.118 Uiso 1 1 calc R U . . .
H44B H 0.713093 0.389292 0.871051 0.118 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6931(3) 0.2582(3) 0.8661(3) 0.1301(16) Uani 1 1 d . . . . .
Cl4 Cl 0.8011(3) 0.3381(5) 0.9407(3) 0.179(3) Uani 1 1 d . . . . .
C45 C 0.3522(10) 0.3665(14) 0.8938(15) 0.146(7) Uani 1 1 d . . . . .
H45A H 0.344977 0.323076 0.931859 0.176 Uiso 1 1 calc R U . . .
H45B H 0.365203 0.345357 0.839853 0.176 Uiso 1 1 calc R U . . .
Cl5 Cl 0.4110(5) 0.4196(5) 0.9324(9) 0.257(6) Uani 1 1 d . . . . .
Cl6 Cl 0.2829(6) 0.4153(8) 0.8798(10) 0.339(9) Uani 1 1 d . . . . .
C47 C 0.1781(13) 0.1319(16) 0.1752(14) 0.082(7) Uani 0.5 1 d . . P . .
H47A H 0.206085 0.094552 0.206676 0.099 Uiso 0.5 1 calc R U P . .
H47B H 0.207172 0.173001 0.155592 0.099 Uiso 0.5 1 calc R U P . .
Cl9 Cl 0.1247(5) 0.1695(6) 0.2385(8) 0.146(4) Uani 0.5 1 d . . P . .
Cl10 Cl 0.1411(4) 0.0863(4) 0.0894(4) 0.095(2) Uani 0.5 1 d . . P . .


_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 C31 2.021(9) . ?
Ir1 C42 2.024(10) . ?
Ir1 N5 2.049(8) . ?
Ir1 N4 2.050(9) . ?
Ir1 N3 2.148(7) . ?
Ir1 N1 2.170(7) . ?
N1 C1 1.318(11) . ?
N1 C4 1.368(11) . ?
C1 C2 1.398(13) . ?
C2 N2 1.335(13) . ?
C2 C7 1.482(13) . ?
N2 C3 1.321(13) . ?
C3 C4 1.399(13) . ?
C4 C5 1.449(13) . ?
C5 N3 1.332(10) . ?
C5 S1 1.737(8) 3_666 ?
N3 C6 1.346(11) . ?
C6 C6 1.380(16) 3_666 ?
C6 S1 1.728(9) . ?
C7 C8 1.356(16) . ?
C7 C12 1.401(15) . ?
C8 C9 1.417(16) . ?
C9 C10 1.431(19) . ?
C9 C13 1.53(2) . ?
C10 C11 1.340(19) . ?
C11 C12 1.378(16) . ?
C11 C17 1.53(2) . ?
C13 C15 1.50(2) . ?
C13 C16 1.53(3) . ?
C13 C14 1.55(3) . ?
C17 C19 1.48(2) . ?
C17 C18 1.54(2) . ?
C17 C20 1.55(3) . ?
N4 C21 1.339(14) . ?
N4 C25 1.390(14) . ?
C21 C22 1.367(16) . ?
C22 C23 1.38(2) . ?
C23 C24 1.320(19) . ?
C24 C25 1.433(17) . ?
C25 C26 1.452(16) . ?
C26 C27 1.396(15) . ?
C26 C31 1.427(15) . ?
C27 C28 1.35(2) . ?
C28 C29 1.40(2) . ?
C29 C30 1.403(17) . ?
C30 C31 1.389(15) . ?
N5 C32 1.329(14) . ?
N5 C36 1.393(14) . ?
C32 C33 1.396(16) . ?
C33 C34 1.353(19) . ?
C34 C35 1.34(2) . ?
C35 C36 1.396(17) . ?
C36 C37 1.473(17) . ?
C37 C38 1.405(16) . ?
C37 C42 1.407(15) . ?
C38 C39 1.39(2) . ?
C39 C40 1.37(2) . ?
C40 C41 1.392(16) . ?
C41 C42 1.385(15) . ?
P1 F4 1.535(14) . ?
P1 F6 1.539(12) . ?
P1 F1 1.561(15) . ?
P1 F3 1.566(14) . ?
P1 F5 1.578(12) . ?
P1 F2 1.584(12) . ?
C43 Cl1 1.68(2) . ?
C43 Cl2 1.80(2) . ?
C44 Cl4 1.712(13) . ?
C44 Cl3 1.792(17) . ?
C45 Cl5 1.61(2) . ?
C45 Cl6 1.65(2) . ?
C47 Cl9 1.66(3) . ?
C47 Cl10 1.74(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
C31 Ir1 C42 90.9(4) . . ?
C31 Ir1 N5 92.1(4) . . ?
C42 Ir1 N5 81.2(4) . . ?
C31 Ir1 N4 81.2(4) . . ?
C42 Ir1 N4 93.3(4) . . ?
N5 Ir1 N4 171.3(3) . . ?
C31 Ir1 N3 171.7(3) . . ?
C42 Ir1 N3 97.0(3) . . ?
N5 Ir1 N3 91.6(3) . . ?
N4 Ir1 N3 95.8(3) . . ?
C31 Ir1 N1 95.9(3) . . ?
C42 Ir1 N1 172.5(3) . . ?
N5 Ir1 N1 95.3(3) . . ?
N4 Ir1 N1 90.8(3) . . ?
N3 Ir1 N1 76.3(3) . . ?
C1 N1 C4 117.7(8) . . ?
C1 N1 Ir1 126.8(6) . . ?
C4 N1 Ir1 115.4(6) . . ?
N1 C1 C2 122.2(8) . . ?
N2 C2 C1 120.4(9) . . ?
N2 C2 C7 118.0(9) . . ?
C1 C2 C7 121.5(9) . . ?
C3 N2 C2 118.0(8) . . ?
N2 C3 C4 122.6(9) . . ?
N1 C4 C3 119.1(8) . . ?
N1 C4 C5 114.1(7) . . ?
C3 C4 C5 126.7(8) . . ?
N3 C5 C4 119.6(7) . . ?
N3 C5 S1 115.3(7) . 3_666 ?
C4 C5 S1 125.0(6) . 3_666 ?
C5 N3 C6 110.2(7) . . ?
C5 N3 Ir1 114.5(6) . . ?
C6 N3 Ir1 135.2(6) . . ?
N3 C6 C6 115.9(10) . 3_666 ?
N3 C6 S1 133.7(6) . . ?
C6 C6 S1 110.4(8) 3_666 . ?
C6 S1 C5 88.1(4) . 3_666 ?
C8 C7 C12 119.8(10) . . ?
C8 C7 C2 121.0(10) . . ?
C12 C7 C2 119.1(9) . . ?
C7 C8 C9 121.2(12) . . ?
C8 C9 C10 116.2(12) . . ?
C8 C9 C13 119.7(14) . . ?
C10 C9 C13 124.1(13) . . ?
C11 C10 C9 122.5(11) . . ?
C10 C11 C12 119.5(12) . . ?
C10 C11 C17 117.3(12) . . ?
C12 C11 C17 123.3(13) . . ?
C11 C12 C7 120.7(11) . . ?
C15 C13 C16 106.7(17) . . ?
C15 C13 C9 114.4(15) . . ?
C16 C13 C9 111.4(19) . . ?
C15 C13 C14 107(2) . . ?
C16 C13 C14 108.4(19) . . ?
C9 C13 C14 109.0(16) . . ?
C19 C17 C11 112.3(12) . . ?
C19 C17 C18 112.2(18) . . ?
C11 C17 C18 110.2(13) . . ?
C19 C17 C20 105.2(16) . . ?
C11 C17 C20 108.2(15) . . ?
C18 C17 C20 108.5(16) . . ?
C21 N4 C25 118.5(10) . . ?
C21 N4 Ir1 126.1(7) . . ?
C25 N4 Ir1 115.4(7) . . ?
N4 C21 C22 124.0(12) . . ?
C21 C22 C23 118.0(12) . . ?
C24 C23 C22 120.3(13) . . ?
C23 C24 C25 121.7(12) . . ?
N4 C25 C24 117.3(11) . . ?
N4 C25 C26 113.5(10) . . ?
C24 C25 C26 129.0(11) . . ?
C27 C26 C31 119.3(12) . . ?
C27 C26 C25 123.8(12) . . ?
C31 C26 C25 116.8(9) . . ?
C28 C27 C26 121.8(14) . . ?
C27 C28 C29 119.5(12) . . ?
C28 C29 C30 120.7(13) . . ?
C31 C30 C29 119.9(12) . . ?
C30 C31 C26 118.7(10) . . ?
C30 C31 Ir1 128.0(9) . . ?
C26 C31 Ir1 113.1(7) . . ?
C32 N5 C36 119.8(10) . . ?
C32 N5 Ir1 125.4(7) . . ?
C36 N5 Ir1 114.9(7) . . ?
N5 C32 C33 121.2(12) . . ?
C34 C33 C32 118.7(13) . . ?
C35 C34 C33 121.4(13) . . ?
C34 C35 C36 120.3(13) . . ?
N5 C36 C35 118.4(12) . . ?
N5 C36 C37 113.9(10) . . ?
C35 C36 C37 127.6(12) . . ?
C38 C37 C42 120.8(12) . . ?
C38 C37 C36 123.3(11) . . ?
C42 C37 C36 115.9(9) . . ?
C39 C38 C37 120.0(12) . . ?
C40 C39 C38 118.8(12) . . ?
C39 C40 C41 121.8(14) . . ?
C42 C41 C40 120.5(12) . . ?
C41 C42 C37 118.0(10) . . ?
C41 C42 Ir1 127.7(8) . . ?
C37 C42 Ir1 114.1(8) . . ?
F4 P1 F6 96.3(11) . . ?
F4 P1 F1 171.2(12) . . ?
F6 P1 F1 92.5(11) . . ?
F4 P1 F3 87.6(11) . . ?
F6 P1 F3 174.3(12) . . ?
F1 P1 F3 83.6(11) . . ?
F4 P1 F5 87.2(9) . . ?
F6 P1 F5 88.7(7) . . ?
F1 P1 F5 92.4(8) . . ?
F3 P1 F5 87.3(9) . . ?
F4 P1 F2 92.7(9) . . ?
F6 P1 F2 88.9(8) . . ?
F1 P1 F2 88.0(8) . . ?
F3 P1 F2 95.0(9) . . ?
F5 P1 F2 177.7(8) . . ?
Cl1 C43 Cl2 109.3(10) . . ?
Cl4 C44 Cl3 107.5(9) . . ?
Cl5 C45 Cl6 111.6(16) . . ?
Cl9 C47 Cl10 113.4(16) . . ?

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
C4 N1 C1 C2 1.4(13) . . . . ?
Ir1 N1 C1 C2 177.7(7) . . . . ?
N1 C1 C2 N2 -1.5(15) . . . . ?
N1 C1 C2 C7 -176.8(9) . . . . ?
C1 C2 N2 C3 0.8(15) . . . . ?
C7 C2 N2 C3 176.2(10) . . . . ?
C2 N2 C3 C4 -0.1(17) . . . . ?
C1 N1 C4 C3 -0.6(13) . . . . ?
Ir1 N1 C4 C3 -177.4(7) . . . . ?
C1 N1 C4 C5 177.6(8) . . . . ?
Ir1 N1 C4 C5 0.8(10) . . . . ?
N2 C3 C4 N1 0.0(16) . . . . ?
N2 C3 C4 C5 -177.9(10) . . . . ?
N1 C4 C5 N3 -2.1(12) . . . . ?
C3 C4 C5 N3 175.9(10) . . . . ?
N1 C4 C5 S1 -179.5(7) . . . 3_666 ?
C3 C4 C5 S1 -1.5(15) . . . 3_666 ?
C4 C5 N3 C6 -179.2(8) . . . . ?
S1 C5 N3 C6 -1.6(10) 3_666 . . . ?
C4 C5 N3 Ir1 2.4(11) . . . . ?
S1 C5 N3 Ir1 180.0(4) 3_666 . . . ?
C5 N3 C6 C6 1.7(14) . . . 3_666 ?
Ir1 N3 C6 C6 179.7(8) . . . 3_666 ?
C5 N3 C6 S1 -179.7(8) . . . . ?
Ir1 N3 C6 S1 -1.7(15) . . . . ?
N3 C6 S1 C5 -178.8(10) . . . 3_666 ?
C6 C6 S1 C5 -0.2(9) 3_666 . . 3_666 ?
N2 C2 C7 C8 166.3(11) . . . . ?
C1 C2 C7 C8 -18.4(16) . . . . ?
N2 C2 C7 C12 -16.7(15) . . . . ?
C1 C2 C7 C12 158.7(10) . . . . ?
C12 C7 C8 C9 0(2) . . . . ?
C2 C7 C8 C9 177.2(12) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C7 C8 C9 C13 178.0(16) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C13 C9 C10 C11 -177.7(17) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C9 C10 C11 C17 -179.6(13) . . . . ?
C10 C11 C12 C7 -0.4(18) . . . . ?
C17 C11 C12 C7 178.7(12) . . . . ?
C8 C7 C12 C11 0.5(17) . . . . ?
C2 C7 C12 C11 -176.5(10) . . . . ?
C8 C9 C13 C15 33(3) . . . . ?
C10 C9 C13 C15 -148.3(18) . . . . ?
C8 C9 C13 C16 153.9(18) . . . . ?
C10 C9 C13 C16 -27(3) . . . . ?
C8 C9 C13 C14 -86.5(19) . . . . ?
C10 C9 C13 C14 92(2) . . . . ?
C10 C11 C17 C19 -179.7(16) . . . . ?
C12 C11 C17 C19 1(2) . . . . ?
C10 C11 C17 C18 54(2) . . . . ?
C12 C11 C17 C18 -124.7(17) . . . . ?
C10 C11 C17 C20 -64.1(18) . . . . ?
C12 C11 C17 C20 116.8(17) . . . . ?
C25 N4 C21 C22 -2.9(17) . . . . ?
Ir1 N4 C21 C22 177.9(9) . . . . ?
N4 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C21 N4 C25 C24 3.9(15) . . . . ?
Ir1 N4 C25 C24 -176.7(8) . . . . ?
C21 N4 C25 C26 179.3(9) . . . . ?
Ir1 N4 C25 C26 -1.4(12) . . . . ?
C23 C24 C25 N4 -2.9(19) . . . . ?
C23 C24 C25 C26 -177.4(13) . . . . ?
N4 C25 C26 C27 176.6(11) . . . . ?
C24 C25 C26 C27 -8.8(19) . . . . ?
N4 C25 C26 C31 0.0(14) . . . . ?
C24 C25 C26 C31 174.6(11) . . . . ?
C31 C26 C27 C28 -0.1(19) . . . . ?
C25 C26 C27 C28 -176.6(13) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C28 C29 C30 C31 -1.6(19) . . . . ?
C29 C30 C31 C26 0.8(16) . . . . ?
C29 C30 C31 Ir1 175.4(9) . . . . ?
C27 C26 C31 C30 0.0(15) . . . . ?
C25 C26 C31 C30 176.8(9) . . . . ?
C27 C26 C31 Ir1 -175.3(9) . . . . ?
C25 C26 C31 Ir1 1.4(12) . . . . ?
C36 N5 C32 C33 -4.2(16) . . . . ?
Ir1 N5 C32 C33 175.4(9) . . . . ?
N5 C32 C33 C34 2(2) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C36 0(2) . . . . ?
C32 N5 C36 C35 4.7(16) . . . . ?
Ir1 N5 C36 C35 -174.9(9) . . . . ?
C32 N5 C36 C37 -177.2(9) . . . . ?
Ir1 N5 C36 C37 3.1(11) . . . . ?
C34 C35 C36 N5 -3(2) . . . . ?
C34 C35 C36 C37 179.4(13) . . . . ?
N5 C36 C37 C38 176.4(10) . . . . ?
C35 C36 C37 C38 -5.7(19) . . . . ?
N5 C36 C37 C42 -3.0(14) . . . . ?
C35 C36 C37 C42 174.9(12) . . . . ?
C42 C37 C38 C39 3.3(19) . . . . ?
C36 C37 C38 C39 -176.1(12) . . . . ?
C37 C38 C39 C40 -2(2) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 C37 2.1(15) . . . . ?
C40 C41 C42 Ir1 176.1(9) . . . . ?
C38 C37 C42 C41 -3.2(15) . . . . ?
C36 C37 C42 C41 176.2(9) . . . . ?
C38 C37 C42 Ir1 -178.0(9) . . . . ?
C36 C37 C42 Ir1 1.4(11) . . . . ?

_refine_diff_density_max         2.847
_refine_diff_density_min         -2.499
_refine_diff_density_rms         0.165


