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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2259306'
loop_
_audit_author_name
_audit_author_address
'Ao Lv'
;QUFU normal University
China
;
_audit_update_record             
;
2023-10-22 deposited with the CCDC.	2023-11-22 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         ?
_chemical_formula_sum            'C H Cl0 F Fe Ir N O P S'
_chemical_formula_weight         373.11

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.6402(16)
_cell_length_b                   29.210(4)
_cell_length_c                   20.134(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.112(5)
_cell_angle_gamma                90
_cell_volume                     6844.4(17)
_cell_formula_units_Z            37
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.349
_exptl_crystal_F_000             6105
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    20.352
_shelx_estimated_absorpt_T_min   0.038
_shelx_estimated_absorpt_T_max   0.497
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87140
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.023
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13450
_reflns_number_gt                10867
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1019P)²+30.6132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13450
_refine_ls_number_parameters     715
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.009
_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
C1 C 0.4826(8) 0.3797(3) 0.2723(5) 0.064(2) Uani 1 1 d . . . . .
C2 C 0.7037(9) 0.3853(3) 0.1645(4) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.8310(10) 0.3990(4) 0.1596(5) 0.079(3) Uani 1 1 d . . . . .
C4 C 0.6596(10) 0.3589(3) 0.1073(4) 0.067(2) Uani 1 1 d . . . . .
C5 C 0.7313(13) 0.3418(5) 0.0556(6) 0.097(4) Uani 1 1 d . . . . .
C6 C 0.6658(19) 0.3180(5) 0.0098(6) 0.113(6) Uani 1 1 d . . . . .
C7 C 0.552(2) 0.3188(5) 0.0281(7) 0.127(7) Uani 1 1 d . . . . .
C8 C 0.5428(14) 0.3455(5) 0.0890(7) 0.108(5) Uani 1 1 d . . . . .
C9 C 0.528(3) 0.4435(8) 0.0107(13) 0.226(19) Uani 1 1 d G . . . .
C10 C 0.493(2) 0.4147(10) -0.0426(18) 0.227(16) Uani 1 1 d G . . . .
C11 C 0.590(4) 0.4047(6) -0.0811(6) 0.25(2) Uani 1 1 d G . . . .
C12 C 0.686(2) 0.4273(9) -0.0516(16) 0.243(18) Uani 1 1 d G . . . .
C13 C 0.648(3) 0.4513(6) 0.0052(12) 0.23(2) Uani 1 1 d G . . . .
C14 C 0.8761(8) 0.3410(3) 0.2971(5) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.6442(9) 0.2757(3) 0.2552(4) 0.060(2) Uani 1 1 d . . . . .
C16 C 0.5175(10) 0.2699(4) 0.2716(6) 0.077(3) Uani 1 1 d . . . . .
C17 C 0.6818(7) 0.2527(2) 0.1944(3) 0.063(2) Uani 1 1 d G . . . .
C18 C 0.6020(7) 0.2294(3) 0.1522(5) 0.104(5) Uani 1 1 d G . . . .
C19 C 0.6631(11) 0.2110(3) 0.0980(4) 0.111(5) Uani 1 1 d G . . . .
C20 C 0.7808(11) 0.2228(3) 0.1068(4) 0.132(7) Uani 1 1 d G . . . .
C21 C 0.7923(7) 0.2485(3) 0.1663(5) 0.115(5) Uani 1 1 d G . . . .
C22 C 0.675(2) 0.1215(5) 0.1976(12) 0.215(16) Uani 1 1 d G . . . .
C23 C 0.691(2) 0.1438(5) 0.2598(9) 0.34(3) Uani 1 1 d G . . . .
C24 C 0.808(2) 0.1573(6) 0.2658(7) 0.37(4) Uani 1 1 d G . . . .
C25 C 0.8645(19) 0.1434(7) 0.2073(11) 0.36(3) Uani 1 1 d G . . . .
C26 C 0.783(3) 0.1212(4) 0.1652(6) 0.224(18) Uani 1 1 d G . . . .
C27 C 0.9245(6) 0.5011(3) 0.2467(4) 0.076(3) Uani 1 1 d G . . . .
C28 C 1.0110(7) 0.4703(3) 0.2642(4) 0.088(3) Uani 1 1 d G . . . .
C29 C 1.1191(6) 0.4744(3) 0.2367(5) 0.109(4) Uani 1 1 d G . . . .
C30 C 1.1408(7) 0.5093(4) 0.1918(5) 0.138(7) Uani 1 1 d G . . . .
C31 C 1.0543(10) 0.5401(3) 0.1743(5) 0.123(6) Uani 1 1 d G . . . .
C32 C 0.9462(8) 0.5360(3) 0.2018(4) 0.102(4) Uani 1 1 d G . . . .
C33 C 0.7589(9) 0.3673(3) 0.5391(4) 0.072(3) Uani 1 1 d G . . . .
C34 C 0.7615(12) 0.4136(3) 0.5236(4) 0.135(7) Uani 1 1 d G . . . .
C35 C 0.8029(15) 0.4450(3) 0.5701(6) 0.156(9) Uani 1 1 d G . . . .
C36 C 0.8417(16) 0.4300(4) 0.6322(5) 0.171(10) Uani 1 1 d G . . . .
C37 C 0.8391(18) 0.3836(5) 0.6476(5) 0.33(3) Uani 1 1 d G . . . .
C38 C 0.7977(15) 0.3523(3) 0.6011(5) 0.252(18) Uani 1 1 d G . . . .
C39 C 0.7090(9) 0.3310(3) 0.4959(4) 0.059(2) Uani 1 1 d . . . . .
C40 C 0.7700(10) 0.2942(3) 0.4673(4) 0.069(3) Uani 1 1 d . . . . .
C41 C 0.6846(16) 0.2642(4) 0.4397(5) 0.096(5) Uani 1 1 d . . . . .
C42 C 0.5723(12) 0.2828(4) 0.4520(5) 0.087(4) Uani 1 1 d . . . . .
C43 C 0.5875(9) 0.3244(4) 0.4856(4) 0.067(2) Uani 1 1 d . . . . .
C44 C 0.9018(14) 0.2890(6) 0.4689(8) 0.123(6) Uani 1 1 d . . . . .
C45 C 0.716(2) 0.2192(4) 0.4065(7) 0.150(8) Uani 1 1 d . . . . .
C46 C 0.4576(16) 0.2576(6) 0.4405(7) 0.135(7) Uani 1 1 d . . . . .
C47 C 0.4943(11) 0.3535(6) 0.5134(6) 0.100(4) Uani 1 1 d . . . . .
C48 C 0.6642(11) 0.4999(3) 0.3559(5) 0.076(3) Uani 1 1 d . . . . .
C49 C 0.7850(10) 0.4969(3) 0.3471(5) 0.067(2) Uani 1 1 d . . . . .
C50 C 0.8082(9) 0.4978(3) 0.2755(5) 0.062(2) Uani 1 1 d . . . . .
C51 C 0.6978(11) 0.5022(3) 0.2413(6) 0.078(3) Uani 1 1 d . . . . .
C52 C 0.6081(11) 0.5027(4) 0.2884(7) 0.089(4) Uani 1 1 d . . . . .
C53 C 0.4769(14) 0.5074(6) 0.2739(10) 0.124(5) Uani 1 1 d . . . . .
C54 C 0.6015(13) 0.5038(4) 0.4223(7) 0.102(4) Uani 1 1 d . . . . .
C55 C 0.8745(11) 0.4963(4) 0.4019(5) 0.080(3) Uani 1 1 d . . . . .
C56 C 0.6797(13) 0.5066(4) 0.1681(6) 0.099(4) Uani 1 1 d . . . . .
F1 F 1.0629(11) 0.3180(6) 0.1082(12) 0.274(10) Uani 1 1 d . . . . .
F2 F 1.223(2) 0.3406(6) 0.1538(9) 0.280(11) Uani 1 1 d . . . . .
F3 F 1.2853(12) 0.2717(7) 0.1523(11) 0.270(10) Uani 1 1 d . . . . .
F4 F 1.1362(15) 0.2477(4) 0.1075(8) 0.211(6) Uani 1 1 d . . . . .
F5 F 1.1219(19) 0.2849(6) 0.1970(7) 0.269(11) Uani 1 1 d . . . . .
F6 F 1.2171(17) 0.3000(6) 0.0619(6) 0.238(8) Uani 1 1 d . . . . .
F7 F 0.0845(13) 0.3725(7) 0.4489(9) 0.254(9) Uani 1 1 d . . . . .
F8 F 0.2263(12) 0.3956(6) 0.5101(5) 0.207(7) Uani 1 1 d . . . . .
F9 F 0.2954(11) 0.4290(6) 0.4271(9) 0.222(7) Uani 1 1 d . . . . .
F10 F 0.1446(11) 0.4058(5) 0.3647(5) 0.180(5) Uani 1 1 d . . . . .
F11 F 0.1212(12) 0.4461(4) 0.4490(7) 0.185(5) Uani 1 1 d . . . . .
F12 F 0.2651(11) 0.3602(4) 0.4190(7) 0.182(5) Uani 1 1 d . . . . .
Fe1 Fe 0.7278(2) 0.18534(5) 0.18334(8) 0.1015(7) Uani 1 1 d . . . . .
Fe2 Fe 0.6134(2) 0.38301(6) 0.01421(8) 0.0938(6) Uani 1 1 d . . . . .
Ir1 Ir 0.67251(3) 0.33035(2) 0.38874(2) 0.04970(12) Uani 1 1 d . . . . .
Ir2 Ir 0.69748(3) 0.43761(2) 0.29931(2) 0.05102(12) Uani 1 1 d . . . . .
N1 N 0.6491(6) 0.3952(2) 0.2169(3) 0.0545(16) Uani 1 1 d . . . . .
N2 N 0.5325(7) 0.3815(3) 0.2156(4) 0.067(2) Uani 1 1 d . . . . .
N3 N 0.3721(7) 0.3663(4) 0.2775(5) 0.084(3) Uani 1 1 d . . . . .
N4 N 0.7054(6) 0.3022(2) 0.2931(3) 0.0544(16) Uani 1 1 d . . . . .
N5 N 0.8216(7) 0.3068(3) 0.2730(4) 0.0639(19) Uani 1 1 d . . . . .
N6 N 0.9864(7) 0.3490(3) 0.2814(5) 0.076(2) Uani 1 1 d . . . . .
P1 P 1.1764(3) 0.29552(14) 0.12956(16) 0.0920(10) Uani 1 1 d . . . . .
P2 P 0.1868(3) 0.40161(12) 0.43848(15) 0.0801(8) Uani 1 1 d . . . . .
S1 S 0.81571(17) 0.38122(7) 0.35427(10) 0.0490(4) Uani 1 1 d . . . . .
S2 S 0.55630(18) 0.39333(8) 0.34953(10) 0.0556(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3038(9) 0.1724(4) 0.3150(5) 0.254(5) Uani 1 1 d D . . . .
Cl2 Cl 0.1191(19) 0.2296(9) 0.3319(9) 0.63(2) Uani 1 1 d D . . . .
C57 C 0.178(3) 0.1921(17) 0.2709(13) 0.65(8) Uani 1 1 d 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 N2 1.291(12) . ?
C1 N3 1.351(13) . ?
C1 S2 1.806(10) . ?
C2 N1 1.276(11) . ?
C2 C4 1.470(13) . ?
C2 C3 1.540(15) . ?
C4 C5 1.436(15) . ?
C4 C8 1.455(18) . ?
C4 Fe2 2.064(9) . ?
C5 C6 1.37(2) . ?
C5 Fe2 1.996(13) . ?
C6 C7 1.38(3) . ?
C6 Fe2 1.996(13) . ?
C7 C8 1.46(2) . ?
C7 Fe2 2.027(15) . ?
C8 Fe2 2.047(15) . ?
C9 C13 1.4200 . ?
C9 C10 1.4200 . ?
C9 Fe2 2.027(14) . ?
C10 C11 1.4200 . ?
C10 Fe2 2.021(15) . ?
C11 C12 1.4200 . ?
C11 Fe2 2.035(12) . ?
C12 C13 1.4200 . ?
C12 Fe2 2.049(14) . ?
C13 Fe2 2.045(13) . ?
C14 N5 1.273(12) . ?
C14 N6 1.349(12) . ?
C14 S1 1.798(9) . ?
C15 N4 1.292(11) . ?
C15 C17 1.471(10) . ?
C15 C16 1.527(14) . ?
C17 C21 1.4200 . ?
C17 C18 1.4200 . ?
C17 Fe1 2.051(7) . ?
C18 C19 1.4200 . ?
C18 Fe1 2.040(9) . ?
C19 C20 1.4200 . ?
C19 Fe1 2.007(9) . ?
C20 C21 1.4200 . ?
C20 Fe1 1.997(9) . ?
C21 Fe1 2.025(9) . ?
C22 C23 1.4200 . ?
C22 C26 1.4200 . ?
C22 Fe1 1.986(12) . ?
C23 C24 1.4200 . ?
C23 Fe1 2.014(13) . ?
C24 C25 1.4200 . ?
C24 Fe1 2.058(13) . ?
C25 C26 1.4200 . ?
C25 Fe1 2.058(15) . ?
C26 Fe1 2.014(11) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 C50 1.486(11) . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 C39 1.481(10) . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C39 C40 1.418(14) . ?
C39 C43 1.438(14) . ?
C39 Ir1 2.192(8) . ?
C40 C41 1.430(17) . ?
C40 C44 1.541(19) . ?
C40 Ir1 2.199(9) . ?
C41 C42 1.44(2) . ?
C41 C45 1.523(16) . ?
C41 Ir1 2.190(10) . ?
C42 C43 1.402(15) . ?
C42 C46 1.538(17) . ?
C42 Ir1 2.230(9) . ?
C43 C47 1.496(17) . ?
C43 Ir1 2.211(9) . ?
C48 C49 1.424(16) . ?
C48 C52 1.498(17) . ?
C48 C54 1.539(15) . ?
C48 Ir2 2.186(9) . ?
C49 C50 1.471(13) . ?
C49 C55 1.503(15) . ?
C49 Ir2 2.218(9) . ?
C50 C51 1.452(15) . ?
C50 Ir2 2.238(9) . ?
C51 C52 1.425(18) . ?
C51 C56 1.490(16) . ?
C51 Ir2 2.219(10) . ?
C52 C53 1.56(2) . ?
C52 Ir2 2.177(10) . ?
F1 P1 1.529(13) . ?
F2 P1 1.500(13) . ?
F3 P1 1.510(12) . ?
F4 P1 1.536(12) . ?
F5 P1 1.541(12) . ?
F6 P1 1.456(11) . ?
F7 P2 1.481(12) . ?
F8 P2 1.516(11) . ?
F9 P2 1.517(11) . ?
F10 P2 1.560(11) . ?
F11 P2 1.525(10) . ?
F12 P2 1.570(10) . ?
Ir1 N4 2.135(7) . ?
Ir1 S1 2.348(2) . ?
Ir1 S2 2.407(2) . ?
Ir2 N1 2.137(7) . ?
Ir2 S2 2.337(2) . ?
Ir2 S1 2.402(2) . ?
N1 N2 1.415(11) . ?
N4 N5 1.425(11) . ?
Cl1 C57 1.793(10) . ?
Cl2 C57 1.792(10) . ?

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
N2 C1 N3 121.7(9) . . ?
N2 C1 S2 122.5(8) . . ?
N3 C1 S2 115.7(8) . . ?
N1 C2 C4 126.5(10) . . ?
N1 C2 C3 119.2(9) . . ?
C4 C2 C3 114.1(8) . . ?
C5 C4 C8 106.1(10) . . ?
C5 C4 C2 123.5(11) . . ?
C8 C4 C2 130.4(10) . . ?
C5 C4 Fe2 66.8(6) . . ?
C8 C4 Fe2 68.7(7) . . ?
C2 C4 Fe2 127.8(6) . . ?
C6 C5 C4 109.9(14) . . ?
C6 C5 Fe2 69.9(8) . . ?
C4 C5 Fe2 71.8(6) . . ?
C5 C6 C7 109.6(12) . . ?
C5 C6 Fe2 69.9(7) . . ?
C7 C6 Fe2 71.1(9) . . ?
C6 C7 C8 108.7(15) . . ?
C6 C7 Fe2 68.7(9) . . ?
C8 C7 Fe2 69.7(8) . . ?
C4 C8 C7 105.7(15) . . ?
C4 C8 Fe2 69.9(7) . . ?
C7 C8 Fe2 68.3(9) . . ?
C13 C9 C10 108.0 . . ?
C13 C9 Fe2 70.2(6) . . ?
C10 C9 Fe2 69.2(5) . . ?
C11 C10 C9 108.0 . . ?
C11 C10 Fe2 70.0(6) . . ?
C9 C10 Fe2 69.7(5) . . ?
C10 C11 C12 108.0 . . ?
C10 C11 Fe2 69.0(6) . . ?
C12 C11 Fe2 70.2(6) . . ?
C13 C12 C11 108.0 . . ?
C13 C12 Fe2 69.5(5) . . ?
C11 C12 Fe2 69.1(6) . . ?
C9 C13 C12 108.0 . . ?
C9 C13 Fe2 68.9(6) . . ?
C12 C13 Fe2 69.9(5) . . ?
N5 C14 N6 121.1(8) . . ?
N5 C14 S1 123.9(7) . . ?
N6 C14 S1 115.0(7) . . ?
N4 C15 C17 126.6(9) . . ?
N4 C15 C16 117.6(8) . . ?
C17 C15 C16 115.7(8) . . ?
C21 C17 C18 108.0 . . ?
C21 C17 C15 131.0(7) . . ?
C18 C17 C15 121.0(7) . . ?
C21 C17 Fe1 68.6(4) . . ?
C18 C17 Fe1 69.3(4) . . ?
C15 C17 Fe1 127.8(6) . . ?
C19 C18 C17 108.0 . . ?
C19 C18 Fe1 68.2(3) . . ?
C17 C18 Fe1 70.1(3) . . ?
C18 C19 C20 108.0 . . ?
C18 C19 Fe1 70.7(3) . . ?
C20 C19 Fe1 68.9(4) . . ?
C21 C20 C19 108.0 . . ?
C21 C20 Fe1 70.4(3) . . ?
C19 C20 Fe1 69.6(4) . . ?
C20 C21 C17 108.0 . . ?
C20 C21 Fe1 68.3(3) . . ?
C17 C21 Fe1 70.6(3) . . ?
C23 C22 C26 108.0 . . ?
C23 C22 Fe1 70.3(5) . . ?
C26 C22 Fe1 70.3(6) . . ?
C22 C23 C24 108.0 . . ?
C22 C23 Fe1 68.2(5) . . ?
C24 C23 Fe1 71.3(6) . . ?
C25 C24 C23 108.0 . . ?
C25 C24 Fe1 69.8(5) . . ?
C23 C24 Fe1 67.9(6) . . ?
C24 C25 C26 108.0 . . ?
C24 C25 Fe1 69.8(5) . . ?
C26 C25 Fe1 67.9(5) . . ?
C22 C26 C25 108.0 . . ?
C22 C26 Fe1 68.2(6) . . ?
C25 C26 Fe1 71.3(6) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C50 121.4(6) . . ?
C32 C27 C50 118.6(6) . . ?
C27 C28 C29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C39 125.1(6) . . ?
C38 C33 C39 114.7(6) . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C40 C39 C43 109.7(9) . . ?
C40 C39 C33 125.9(9) . . ?
C43 C39 C33 123.7(9) . . ?
C40 C39 Ir1 71.5(5) . . ?
C43 C39 Ir1 71.7(5) . . ?
C33 C39 Ir1 130.6(6) . . ?
C39 C40 C41 105.9(10) . . ?
C39 C40 C44 124.9(11) . . ?
C41 C40 C44 129.2(12) . . ?
C39 C40 Ir1 70.9(5) . . ?
C41 C40 Ir1 70.6(6) . . ?
C44 C40 Ir1 124.1(8) . . ?
C40 C41 C42 109.2(9) . . ?
C40 C41 C45 121.9(16) . . ?
C42 C41 C45 128.8(15) . . ?
C40 C41 Ir1 71.3(6) . . ?
C42 C41 Ir1 72.5(6) . . ?
C45 C41 Ir1 124.8(8) . . ?
C43 C42 C41 107.6(10) . . ?
C43 C42 C46 126.1(14) . . ?
C41 C42 C46 125.6(13) . . ?
C43 C42 Ir1 70.9(5) . . ?
C41 C42 Ir1 69.5(6) . . ?
C46 C42 Ir1 132.4(8) . . ?
C42 C43 C39 107.6(10) . . ?
C42 C43 C47 126.0(11) . . ?
C39 C43 C47 126.0(10) . . ?
C42 C43 Ir1 72.3(6) . . ?
C39 C43 Ir1 70.2(5) . . ?
C47 C43 Ir1 128.7(8) . . ?
C49 C48 C52 107.7(10) . . ?
C49 C48 C54 126.8(11) . . ?
C52 C48 C54 125.2(12) . . ?
C49 C48 Ir2 72.4(5) . . ?
C52 C48 Ir2 69.6(5) . . ?
C54 C48 Ir2 127.3(8) . . ?
C48 C49 C50 108.8(9) . . ?
C48 C49 C55 125.5(10) . . ?
C50 C49 C55 125.6(10) . . ?
C48 C49 Ir2 69.9(6) . . ?
C50 C49 Ir2 71.5(5) . . ?
C55 C49 Ir2 128.1(7) . . ?
C51 C50 C49 106.8(9) . . ?
C51 C50 C27 127.9(9) . . ?
C49 C50 C27 124.7(9) . . ?
C51 C50 Ir2 70.3(5) . . ?
C49 C50 Ir2 70.0(5) . . ?
C27 C50 Ir2 131.8(6) . . ?
C52 C51 C50 109.8(10) . . ?
C52 C51 C56 124.5(12) . . ?
C50 C51 C56 125.7(11) . . ?
C52 C51 Ir2 69.5(6) . . ?
C50 C51 Ir2 71.7(5) . . ?
C56 C51 Ir2 126.3(8) . . ?
C51 C52 C48 106.9(10) . . ?
C51 C52 C53 127.3(13) . . ?
C48 C52 C53 125.8(13) . . ?
C51 C52 Ir2 72.7(6) . . ?
C48 C52 Ir2 70.3(5) . . ?
C53 C52 Ir2 124.2(9) . . ?
C22 Fe1 C20 136.6(8) . . ?
C22 Fe1 C19 111.3(7) . . ?
C20 Fe1 C19 41.54(16) . . ?
C22 Fe1 C26 41.57(19) . . ?
C20 Fe1 C26 105.4(6) . . ?
C19 Fe1 C26 107.8(5) . . ?
C22 Fe1 C23 41.6(2) . . ?
C20 Fe1 C23 173.6(7) . . ?
C19 Fe1 C23 142.9(9) . . ?
C26 Fe1 C23 69.6(2) . . ?
C22 Fe1 C21 175.8(9) . . ?
C20 Fe1 C21 41.34(18) . . ?
C19 Fe1 C21 69.5(2) . . ?
C26 Fe1 C21 134.2(9) . . ?
C23 Fe1 C21 139.8(7) . . ?
C22 Fe1 C18 114.6(8) . . ?
C20 Fe1 C18 69.4(2) . . ?
C19 Fe1 C18 41.07(17) . . ?
C26 Fe1 C18 139.4(8) . . ?
C23 Fe1 C18 117.0(7) . . ?
C21 Fe1 C18 68.84(17) . . ?
C22 Fe1 C17 143.4(9) . . ?
C20 Fe1 C17 69.1(2) . . ?
C19 Fe1 C17 68.96(19) . . ?
C26 Fe1 C17 174.5(7) . . ?
C23 Fe1 C17 115.8(5) . . ?
C21 Fe1 C17 40.77(14) . . ?
C18 Fe1 C17 40.62(14) . . ?
C22 Fe1 C25 69.2(2) . . ?
C20 Fe1 C25 105.0(7) . . ?
C19 Fe1 C25 134.3(7) . . ?
C26 Fe1 C25 40.8(2) . . ?
C23 Fe1 C25 68.7(3) . . ?
C21 Fe1 C25 107.2(8) . . ?
C18 Fe1 C25 174.3(7) . . ?
C17 Fe1 C25 138.4(8) . . ?
C22 Fe1 C24 69.2(2) . . ?
C20 Fe1 C24 134.3(9) . . ?
C19 Fe1 C24 174.5(8) . . ?
C26 Fe1 C24 68.7(3) . . ?
C23 Fe1 C24 40.8(2) . . ?
C21 Fe1 C24 109.6(7) . . ?
C18 Fe1 C24 144.1(7) . . ?
C17 Fe1 C24 114.1(5) . . ?
C25 Fe1 C24 40.4(3) . . ?
C5 Fe2 C6 40.2(6) . . ?
C5 Fe2 C10 168.1(13) . . ?
C6 Fe2 C10 128.4(12) . . ?
C5 Fe2 C9 150.8(12) . . ?
C6 Fe2 C9 167.8(15) . . ?
C10 Fe2 C9 41.1(3) . . ?
C5 Fe2 C7 68.0(8) . . ?
C6 Fe2 C7 40.1(7) . . ?
C10 Fe2 C7 105.0(10) . . ?
C9 Fe2 C7 129.7(14) . . ?
C5 Fe2 C11 131.2(11) . . ?
C6 Fe2 C11 106.8(6) . . ?
C10 Fe2 C11 41.0(2) . . ?
C9 Fe2 C11 68.9(3) . . ?
C7 Fe2 C11 112.2(8) . . ?
C5 Fe2 C13 119.4(10) . . ?
C6 Fe2 C13 149.6(14) . . ?
C10 Fe2 C13 68.8(3) . . ?
C9 Fe2 C13 40.8(2) . . ?
C7 Fe2 C13 170.2(15) . . ?
C11 Fe2 C13 68.6(3) . . ?
C5 Fe2 C8 69.7(7) . . ?
C6 Fe2 C8 69.6(7) . . ?
C10 Fe2 C8 112.1(10) . . ?
C9 Fe2 C8 106.8(8) . . ?
C7 Fe2 C8 42.0(6) . . ?
C11 Fe2 C8 144.4(12) . . ?
C13 Fe2 C8 132.1(11) . . ?
C5 Fe2 C12 111.2(8) . . ?
C6 Fe2 C12 116.2(10) . . ?
C10 Fe2 C12 68.7(3) . . ?
C9 Fe2 C12 68.6(3) . . ?
C7 Fe2 C12 145.6(12) . . ?
C11 Fe2 C12 40.7(2) . . ?
C13 Fe2 C12 40.6(2) . . ?
C8 Fe2 C12 172.4(12) . . ?
C5 Fe2 C4 41.4(4) . . ?
C6 Fe2 C4 69.0(4) . . ?
C10 Fe2 C4 146.8(12) . . ?
C9 Fe2 C4 116.6(8) . . ?
C7 Fe2 C4 69.2(5) . . ?
C11 Fe2 C4 172.1(12) . . ?
C13 Fe2 C4 111.5(5) . . ?
C8 Fe2 C4 41.5(5) . . ?
C12 Fe2 C4 134.3(10) . . ?
N4 Ir1 C41 94.1(3) . . ?
N4 Ir1 C39 149.0(3) . . ?
C41 Ir1 C39 62.5(4) . . ?
N4 Ir1 C40 111.4(3) . . ?
C41 Ir1 C40 38.0(5) . . ?
C39 Ir1 C40 37.7(4) . . ?
N4 Ir1 C43 149.0(3) . . ?
C41 Ir1 C43 62.8(4) . . ?
C39 Ir1 C43 38.1(4) . . ?
C40 Ir1 C43 63.9(4) . . ?
N4 Ir1 C42 112.4(4) . . ?
C41 Ir1 C42 38.0(5) . . ?
C39 Ir1 C42 62.4(4) . . ?
C40 Ir1 C42 63.8(5) . . ?
C43 Ir1 C42 36.8(4) . . ?
N4 Ir1 S1 80.6(2) . . ?
C41 Ir1 S1 131.1(5) . . ?
C39 Ir1 S1 99.2(2) . . ?
C40 Ir1 S1 99.1(3) . . ?
C43 Ir1 S1 130.0(3) . . ?
C42 Ir1 S1 161.0(3) . . ?
N4 Ir1 S2 96.2(2) . . ?
C41 Ir1 S2 149.1(5) . . ?
C39 Ir1 S2 114.4(3) . . ?
C40 Ir1 S2 151.8(3) . . ?
C43 Ir1 S2 95.2(3) . . ?
C42 Ir1 S2 111.5(4) . . ?
S1 Ir1 S2 79.46(7) . . ?
N1 Ir2 C52 108.0(4) . . ?
N1 Ir2 C48 147.2(4) . . ?
C52 Ir2 C48 40.2(4) . . ?
N1 Ir2 C49 154.2(3) . . ?
C52 Ir2 C49 65.0(4) . . ?
C48 Ir2 C49 37.7(4) . . ?
N1 Ir2 C51 95.0(4) . . ?
C52 Ir2 C51 37.8(5) . . ?
C48 Ir2 C51 64.4(4) . . ?
C49 Ir2 C51 63.9(4) . . ?
N1 Ir2 C50 115.7(3) . . ?
C52 Ir2 C50 64.4(5) . . ?
C48 Ir2 C50 64.2(4) . . ?
C49 Ir2 C50 38.5(3) . . ?
C51 Ir2 C50 38.0(4) . . ?
N1 Ir2 S2 80.7(2) . . ?
C52 Ir2 S2 100.8(4) . . ?
C48 Ir2 S2 95.9(3) . . ?
C49 Ir2 S2 124.4(3) . . ?
C51 Ir2 S2 135.0(3) . . ?
C50 Ir2 S2 160.1(2) . . ?
N1 Ir2 S1 95.78(19) . . ?
C52 Ir2 S1 156.0(4) . . ?
C48 Ir2 S1 115.9(3) . . ?
C49 Ir2 S1 94.6(3) . . ?
C51 Ir2 S1 144.9(3) . . ?
C50 Ir2 S1 108.1(3) . . ?
S2 Ir2 S1 79.79(7) . . ?
C2 N1 N2 114.5(8) . . ?
C2 N1 Ir2 130.2(7) . . ?
N2 N1 Ir2 114.6(5) . . ?
C1 N2 N1 116.3(8) . . ?
C15 N4 N5 113.8(7) . . ?
C15 N4 Ir1 131.1(6) . . ?
N5 N4 Ir1 114.1(5) . . ?
C14 N5 N4 115.7(7) . . ?
F6 P1 F2 96.0(12) . . ?
F6 P1 F3 92.2(12) . . ?
F2 P1 F3 90.7(11) . . ?
F6 P1 F1 89.6(11) . . ?
F2 P1 F1 91.0(11) . . ?
F3 P1 F1 177.3(11) . . ?
F6 P1 F4 85.0(9) . . ?
F2 P1 F4 175.9(10) . . ?
F3 P1 F4 85.3(10) . . ?
F1 P1 F4 93.0(10) . . ?
F6 P1 F5 171.3(12) . . ?
F2 P1 F5 92.4(11) . . ?
F3 P1 F5 89.8(11) . . ?
F1 P1 F5 88.1(11) . . ?
F4 P1 F5 86.8(10) . . ?
F7 P2 F8 91.6(9) . . ?
F7 P2 F9 176.8(11) . . ?
F8 P2 F9 88.0(9) . . ?
F7 P2 F11 93.7(10) . . ?
F8 P2 F11 96.3(8) . . ?
F9 P2 F11 89.6(9) . . ?
F7 P2 F10 86.6(8) . . ?
F8 P2 F10 177.8(9) . . ?
F9 P2 F10 93.6(9) . . ?
F11 P2 F10 85.2(7) . . ?
F7 P2 F12 93.7(10) . . ?
F8 P2 F12 88.9(8) . . ?
F9 P2 F12 83.0(9) . . ?
F11 P2 F12 170.8(9) . . ?
F10 P2 F12 89.8(7) . . ?
C14 S1 Ir1 93.7(3) . . ?
C14 S1 Ir2 112.4(3) . . ?
Ir1 S1 Ir2 99.58(8) . . ?
C1 S2 Ir2 94.3(3) . . ?
C1 S2 Ir1 111.6(3) . . ?
Ir2 S2 Ir1 99.76(8) . . ?
Cl2 C57 Cl1 100.2(11) . . ?

_refine_diff_density_max         2.602
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.172

