# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 2380939'
loop_
_audit_author_name
_audit_author_address
'Paul D. Boyle'
;Western University
Canada
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-01-07 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         ?
_chemical_formula_sum            'C31 H54 Cl Fe P2 Rh'
_chemical_formula_weight         682.89
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'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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                   10.804(5)
_cell_length_b                   12.852(6)
_cell_length_c                   13.813(8)
_cell_angle_alpha                64.45(2)
_cell_angle_beta                 67.097(11)
_cell_angle_gamma                83.367(16)
_cell_volume                     1590.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      28.04
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    1.178
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100161
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.766
_diffrn_reflns_theta_max         33.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12715
_reflns_number_gt                9734
_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       Apex3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    Mercury
_computing_publication_material  XRayStructureReports
_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)+(0.0377P)²+0.1808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12715
_refine_ls_number_parameters     362
_refine_ls_number_restraints     359
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.050
_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
Rh1 Rh 0.97295(2) 0.56203(2) 0.28551(2) 0.01582(4) Uani 1 1 d . . . . .
Fe1 Fe 0.71535(3) 0.78240(2) 0.21782(2) 0.01536(6) Uani 1 1 d . . . . .
Cl1 Cl 0.74879(4) 0.61689(4) 0.36878(4) 0.01564(9) Uani 1 1 d . . . . .
P1 P 0.50549(5) 0.78781(4) 0.33137(4) 0.01490(9) Uani 1 1 d . . . . .
P2 P 0.62946(5) 0.66234(5) 0.18261(4) 0.01683(10) Uani 1 1 d . . . . .
C1 C 1.0306(2) 0.72602(19) 0.1483(2) 0.0283(5) Uani 1 1 d . . . . .
H1A H 1.103026 0.759679 0.155152 0.034 Uiso 1 1 calc R U . . .
H1B H 1.071027 0.715459 0.075552 0.034 Uiso 1 1 calc R U . . .
C2 C 0.9288(2) 0.81320(18) 0.13407(19) 0.0256(5) Uani 1 1 d . . . . .
C3 C 0.8740(2) 0.87500(18) 0.2057(2) 0.0280(5) Uani 1 1 d . . . . .
C4 C 0.7829(2) 0.95355(17) 0.1649(2) 0.0272(5) Uani 1 1 d . . . . .
C5 C 0.7749(2) 0.93775(18) 0.07105(19) 0.0247(4) Uani 1 1 d . . . . .
C6 C 0.8682(2) 0.85340(19) 0.05032(19) 0.0263(5) Uani 1 1 d . . . . .
C7 C 0.9193(3) 0.8644(2) 0.2989(2) 0.0366(6) Uani 1 1 d . . . . .
H7A H 1.013634 0.893462 0.264101 0.055 Uiso 1 1 calc R U . . .
H7B H 0.910681 0.783072 0.353855 0.055 Uiso 1 1 calc R U . . .
H7C H 0.863378 0.909729 0.339793 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7258(3) 1.05015(19) 0.1983(3) 0.0388(6) Uani 1 1 d . . . . .
H8A H 0.791473 1.116766 0.152796 0.058 Uiso 1 1 calc R U . . .
H8B H 0.705485 1.025050 0.281030 0.058 Uiso 1 1 calc R U . . .
H8C H 0.643024 1.072003 0.183112 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7014(2) 1.01123(19) -0.0063(2) 0.0290(5) Uani 1 1 d . . . . .
H9A H 0.760784 1.077738 -0.070801 0.043 Uiso 1 1 calc R U . . .
H9B H 0.620926 1.038462 0.038534 0.043 Uiso 1 1 calc R U . . .
H9C H 0.674935 0.965152 -0.036919 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9121(2) 0.8286(2) -0.05409(19) 0.0323(5) Uani 1 1 d . . . . .
H10A H 0.971256 0.893296 -0.121754 0.048 Uiso 1 1 calc R U . . .
H10B H 0.832913 0.818518 -0.067962 0.048 Uiso 1 1 calc R U . . .
H10C H 0.960931 0.757818 -0.041007 0.048 Uiso 1 1 calc R U . . .
C11 C 1.1293(2) 0.48177(19) 0.20371(18) 0.0222(4) Uani 1 1 d . . . . .
H11 H 1.174976 0.512315 0.117492 0.027 Uiso 1 1 calc R U . . .
C12 C 1.1682(2) 0.51891(18) 0.27100(18) 0.0210(4) Uani 1 1 d . . . . .
H12 H 1.243855 0.578081 0.236321 0.025 Uiso 1 1 calc R U . . .
C13 C 1.1374(2) 0.41475(18) 0.38949(18) 0.0212(4) Uani 1 1 d . . . . .
H13 H 1.182040 0.416532 0.440049 0.025 Uiso 1 1 calc R U . . .
C14 C 0.9824(2) 0.40814(17) 0.43748(18) 0.0194(4) Uani 1 1 d . . . . .
H14 H 0.925197 0.393958 0.519422 0.023 Uiso 1 1 calc R U . . .
C15 C 0.9444(2) 0.37207(17) 0.37179(18) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.856665 0.328796 0.401097 0.025 Uiso 1 1 calc R U . . .
C16 C 1.0757(2) 0.35568(19) 0.28176(19) 0.0241(4) Uani 1 1 d . . . . .
H16 H 1.068373 0.307725 0.243080 0.029 Uiso 1 1 calc R U . . .
C17 C 1.1666(2) 0.3137(2) 0.3527(2) 0.0262(5) Uani 1 1 d . . . . .
H17A H 1.262533 0.313578 0.304563 0.031 Uiso 1 1 calc R U . . .
H17B H 1.135000 0.237257 0.419230 0.031 Uiso 1 1 calc R U . . .
C18 C 0.39393(19) 0.67690(17) 0.34656(18) 0.0189(4) Uani 1 1 d . . . . .
H18A H 0.329369 0.639606 0.427832 0.023 Uiso 1 1 calc R U . . .
H18B H 0.342030 0.714130 0.296280 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4788(2) 0.58665(16) 0.31216(17) 0.0185(4) Uani 1 1 d . . . . .
H19A H 0.426792 0.543059 0.294827 0.022 Uiso 1 1 calc R U . . .
H19B H 0.505446 0.531453 0.376293 0.022 Uiso 1 1 calc R U . . .
C20 C 0.4725(2) 0.74955(19) 0.48425(18) 0.0220(4) Uani 1 1 d . . . . .
H20A H 0.374145 0.747481 0.526533 0.026 Uiso 1 1 calc R U . . .
H20B H 0.502134 0.670877 0.518625 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5424(3) 0.8323(2) 0.5022(2) 0.0370(6) Uani 1 1 d . . . . .
H21A H 0.640957 0.832549 0.462382 0.044 Uiso 1 1 calc R U . . .
H21B H 0.514858 0.911495 0.466111 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5101(3) 0.8008(3) 0.6281(3) 0.0529(9) Uani 1 1 d . . . . .
H22A H 0.533508 0.721325 0.665174 0.079 Uiso 1 1 calc R U . . .
H22B H 0.413696 0.807127 0.666573 0.079 Uiso 1 1 calc R U . . .
H22C H 0.562035 0.853554 0.634515 0.079 Uiso 1 1 calc R U . . .
C23 C 0.4087(2) 0.91706(18) 0.29335(19) 0.0226(4) Uani 1 1 d . . . . .
H23A H 0.456026 0.981491 0.288911 0.027 Uiso 1 1 calc R U . . .
H23B H 0.411191 0.938067 0.214693 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2622(2) 0.9092(2) 0.3733(2) 0.0347(6) Uani 1 1 d . . . . .
H24A H 0.213459 0.844422 0.379751 0.042 Uiso 1 1 calc R U . . .
H24B H 0.258014 0.892146 0.451662 0.042 Uiso 1 1 calc R U . . .
C25 C 0.1926(3) 1.0197(2) 0.3307(2) 0.0361(6) Uani 1 1 d . . . . .
H25A H 0.240692 1.084250 0.323729 0.054 Uiso 1 1 calc R U . . .
H25B H 0.099596 1.011066 0.385975 0.054 Uiso 1 1 calc R U . . .
H25C H 0.192501 1.035002 0.254769 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5608(2) 0.71862(18) 0.06737(17) 0.0204(4) Uani 1 1 d . . . . .
H26A H 0.480242 0.760455 0.091761 0.025 Uiso 1 1 calc R U . . .
H26B H 0.628508 0.776183 -0.003161 0.025 Uiso 1 1 calc R U . . .
C27 C 0.5212(2) 0.6328(2) 0.03361(19) 0.0241(4) Uani 1 1 d . . . . .
H27A H 0.602861 0.597674 -0.001464 0.029 Uiso 1 1 calc R U . . .
H27B H 0.459970 0.570103 0.104121 0.029 Uiso 1 1 calc R U . . .
C28 C 0.4520(2) 0.6903(2) -0.0519(2) 0.0301(5) Uani 1 1 d . . . . .
H28A H 0.511375 0.753813 -0.120897 0.045 Uiso 1 1 calc R U . . .
H28B H 0.367998 0.720740 -0.015580 0.045 Uiso 1 1 calc R U . . .
H28C H 0.431851 0.633515 -0.074317 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7010(4) 0.5181(4) 0.1846(4) 0.0167(8) Uani 0.512(5) 1 d . . P A 1
H29A H 0.712352 0.473111 0.259216 0.020 Uiso 0.512(5) 1 calc R U P A 1
H29B H 0.633896 0.474014 0.182002 0.020 Uiso 0.512(5) 1 calc R U P A 1
C30 C 0.8341(4) 0.5263(3) 0.0872(4) 0.0200(9) Uani 0.512(5) 1 d . . P A 1
H30A H 0.903295 0.567965 0.089998 0.024 Uiso 0.512(5) 1 calc R U P A 1
H30B H 0.824553 0.570808 0.011752 0.024 Uiso 0.512(5) 1 calc R U P A 1
C31 C 0.8792(5) 0.4066(4) 0.0973(4) 0.0247(10) Uani 0.512(5) 1 d . . P A 1
H31A H 0.967977 0.413867 0.036487 0.037 Uiso 0.512(5) 1 calc R U P A 1
H31B H 0.814177 0.367646 0.088420 0.037 Uiso 0.512(5) 1 calc R U P A 1
H31C H 0.884452 0.361253 0.173503 0.037 Uiso 0.512(5) 1 calc R U P A 1
C29' C 0.7534(4) 0.5669(4) 0.1388(4) 0.0140(8) Uani 0.488(5) 1 d . . P A 2
H29C H 0.783009 0.592937 0.054089 0.017 Uiso 0.488(5) 1 calc R U P A 2
H29D H 0.833038 0.573439 0.155091 0.017 Uiso 0.488(5) 1 calc R U P A 2
C30' C 0.7021(4) 0.4407(3) 0.1995(4) 0.0178(9) Uani 0.488(5) 1 d . . P A 2
H30C H 0.620934 0.433550 0.185603 0.021 Uiso 0.488(5) 1 calc R U P A 2
H30D H 0.676374 0.412780 0.284141 0.021 Uiso 0.488(5) 1 calc R U P A 2
C31' C 0.8094(5) 0.3661(4) 0.1555(4) 0.0217(10) Uani 0.488(5) 1 d . . P A 2
H31D H 0.831085 0.390726 0.072701 0.033 Uiso 0.488(5) 1 calc R U P A 2
H31E H 0.775258 0.284929 0.198239 0.033 Uiso 0.488(5) 1 calc R U P A 2
H31F H 0.890631 0.374663 0.167457 0.033 Uiso 0.488(5) 1 calc R U P A 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
Rh1 C12 2.072(2) . ?
Rh1 C11 2.076(2) . ?
Rh1 C1 2.089(2) . ?
Rh1 C15 2.203(2) . ?
Rh1 C14 2.206(2) . ?
Rh1 Cl1 2.4128(10) . ?
Fe1 C5 2.074(2) . ?
Fe1 C3 2.111(2) . ?
Fe1 C6 2.113(2) . ?
Fe1 C4 2.115(2) . ?
Fe1 C2 2.134(2) . ?
Fe1 P2 2.1928(9) . ?
Fe1 P1 2.2125(10) . ?
Fe1 Cl1 2.3635(12) . ?
P1 C20 1.840(2) . ?
P1 C23 1.844(2) . ?
P1 C18 1.863(2) . ?
P2 C29' 1.815(4) . ?
P2 C19 1.842(2) . ?
P2 C26 1.846(2) . ?
P2 C29 1.918(4) . ?
C1 C2 1.482(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C6 1.424(3) . ?
C2 C3 1.440(4) . ?
C3 C4 1.420(3) . ?
C3 C7 1.496(3) . ?
C4 C5 1.430(3) . ?
C4 C8 1.494(3) . ?
C5 C6 1.437(3) . ?
C5 C9 1.510(3) . ?
C6 C10 1.495(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.415(3) . ?
C11 C16 1.532(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.540(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.539(3) . ?
C13 C17 1.547(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.380(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.545(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.545(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.517(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.504(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.522(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.518(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.525(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.519(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.514(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29' C30' 1.522(6) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' C31' 1.526(6) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Rh1 C11 39.87(8) . . ?
C12 Rh1 C1 94.43(8) . . ?
C11 Rh1 C1 94.59(10) . . ?
C12 Rh1 C15 79.70(8) . . ?
C11 Rh1 C15 66.97(9) . . ?
C1 Rh1 C15 157.53(9) . . ?
C12 Rh1 C14 66.98(8) . . ?
C11 Rh1 C14 79.83(9) . . ?
C1 Rh1 C14 157.04(8) . . ?
C15 Rh1 C14 36.48(8) . . ?
C12 Rh1 Cl1 157.10(6) . . ?
C11 Rh1 Cl1 160.61(6) . . ?
C1 Rh1 Cl1 92.36(7) . . ?
C15 Rh1 Cl1 101.45(6) . . ?
C14 Rh1 Cl1 100.19(6) . . ?
C5 Fe1 C3 66.83(9) . . ?
C5 Fe1 C6 40.12(9) . . ?
C3 Fe1 C6 66.12(10) . . ?
C5 Fe1 C4 39.92(10) . . ?
C3 Fe1 C4 39.27(8) . . ?
C6 Fe1 C4 66.38(10) . . ?
C5 Fe1 C2 66.99(8) . . ?
C3 Fe1 C2 39.67(10) . . ?
C6 Fe1 C2 39.19(8) . . ?
C4 Fe1 C2 66.33(9) . . ?
C5 Fe1 P2 109.00(8) . . ?
C3 Fe1 P2 154.56(7) . . ?
C6 Fe1 P2 94.16(8) . . ?
C4 Fe1 P2 147.93(7) . . ?
C2 Fe1 P2 114.95(7) . . ?
C5 Fe1 P1 109.70(7) . . ?
C3 Fe1 P1 120.48(8) . . ?
C6 Fe1 P1 147.38(6) . . ?
C4 Fe1 P1 98.14(7) . . ?
C2 Fe1 P1 160.12(7) . . ?
P2 Fe1 P1 84.86(4) . . ?
C5 Fe1 Cl1 154.50(6) . . ?
C3 Fe1 Cl1 90.48(7) . . ?
C6 Fe1 Cl1 121.07(7) . . ?
C4 Fe1 Cl1 125.31(7) . . ?
C2 Fe1 Cl1 88.24(6) . . ?
P2 Fe1 Cl1 86.30(4) . . ?
P1 Fe1 Cl1 91.45(4) . . ?
Fe1 Cl1 Rh1 106.05(4) . . ?
C20 P1 C23 102.31(10) . . ?
C20 P1 C18 101.12(10) . . ?
C23 P1 C18 100.79(10) . . ?
C20 P1 Fe1 117.22(7) . . ?
C23 P1 Fe1 121.82(8) . . ?
C18 P1 Fe1 110.56(7) . . ?
C29' P2 C19 114.12(17) . . ?
C29' P2 C26 102.11(15) . . ?
C19 P2 C26 101.52(10) . . ?
C19 P2 C29 91.07(15) . . ?
C26 P2 C29 105.39(14) . . ?
C29' P2 Fe1 111.53(14) . . ?
C19 P2 Fe1 107.43(8) . . ?
C26 P2 Fe1 119.99(8) . . ?
C29 P2 Fe1 124.90(13) . . ?
C2 C1 Rh1 119.63(15) . . ?
C2 C1 H1A 107.4 . . ?
Rh1 C1 H1A 107.4 . . ?
C2 C1 H1B 107.4 . . ?
Rh1 C1 H1B 107.4 . . ?
H1A C1 H1B 106.9 . . ?
C6 C2 C3 107.11(19) . . ?
C6 C2 C1 128.6(2) . . ?
C3 C2 C1 124.3(2) . . ?
C6 C2 Fe1 69.64(12) . . ?
C3 C2 Fe1 69.34(12) . . ?
C1 C2 Fe1 126.72(14) . . ?
C4 C3 C2 108.7(2) . . ?
C4 C3 C7 127.0(2) . . ?
C2 C3 C7 124.0(2) . . ?
C4 C3 Fe1 70.50(12) . . ?
C2 C3 Fe1 71.00(12) . . ?
C7 C3 Fe1 129.27(16) . . ?
C3 C4 C5 107.9(2) . . ?
C3 C4 C8 125.9(2) . . ?
C5 C4 C8 125.3(2) . . ?
C3 C4 Fe1 70.22(12) . . ?
C5 C4 Fe1 68.48(12) . . ?
C8 C4 Fe1 135.27(17) . . ?
C4 C5 C6 107.67(19) . . ?
C4 C5 C9 126.1(2) . . ?
C6 C5 C9 125.4(2) . . ?
C4 C5 Fe1 71.60(12) . . ?
C6 C5 Fe1 71.43(12) . . ?
C9 C5 Fe1 130.66(15) . . ?
C2 C6 C5 108.5(2) . . ?
C2 C6 C10 125.5(2) . . ?
C5 C6 C10 125.1(2) . . ?
C2 C6 Fe1 71.17(13) . . ?
C5 C6 Fe1 68.45(12) . . ?
C10 C6 Fe1 134.50(16) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 105.69(18) . . ?
C12 C11 Rh1 69.91(12) . . ?
C16 C11 Rh1 99.08(13) . . ?
C12 C11 H11 123.0 . . ?
C16 C11 H11 123.0 . . ?
Rh1 C11 H11 123.0 . . ?
C11 C12 C13 106.15(18) . . ?
C11 C12 Rh1 70.22(12) . . ?
C13 C12 Rh1 99.01(13) . . ?
C11 C12 H12 122.8 . . ?
C13 C12 H12 122.8 . . ?
Rh1 C12 H12 122.8 . . ?
C14 C13 C12 100.31(16) . . ?
C14 C13 C17 100.84(17) . . ?
C12 C13 C17 100.82(17) . . ?
C14 C13 H13 117.3 . . ?
C12 C13 H13 117.3 . . ?
C17 C13 H13 117.3 . . ?
C15 C14 C13 106.56(18) . . ?
C15 C14 Rh1 71.64(12) . . ?
C13 C14 Rh1 93.61(12) . . ?
C15 C14 H14 123.6 . . ?
C13 C14 H14 123.6 . . ?
Rh1 C14 H14 123.6 . . ?
C14 C15 C16 106.49(18) . . ?
C14 C15 Rh1 71.89(12) . . ?
C16 C15 Rh1 93.54(13) . . ?
C14 C15 H15 123.6 . . ?
C16 C15 H15 123.6 . . ?
Rh1 C15 H15 123.6 . . ?
C11 C16 C17 101.46(18) . . ?
C11 C16 C15 100.35(16) . . ?
C17 C16 C15 100.68(17) . . ?
C11 C16 H16 117.1 . . ?
C17 C16 H16 117.1 . . ?
C15 C16 H16 117.1 . . ?
C16 C17 C13 93.78(16) . . ?
C16 C17 H17A 113.0 . . ?
C13 C17 H17A 113.0 . . ?
C16 C17 H17B 113.0 . . ?
C13 C17 H17B 113.0 . . ?
H17A C17 H17B 110.4 . . ?
C19 C18 P1 109.50(13) . . ?
C19 C18 H18A 109.8 . . ?
P1 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
P1 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 P2 107.82(13) . . ?
C18 C19 H19A 110.1 . . ?
P2 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
P2 C19 H19B 110.1 . . ?
H19A C19 H19B 108.5 . . ?
C21 C20 P1 114.13(17) . . ?
C21 C20 H20A 108.7 . . ?
P1 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
P1 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 112.9(2) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P1 117.68(16) . . ?
C24 C23 H23A 107.9 . . ?
P1 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
P1 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C25 C24 C23 112.6(2) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P2 118.23(15) . . ?
C27 C26 H26A 107.8 . . ?
P2 C26 H26A 107.8 . . ?
C27 C26 H26B 107.8 . . ?
P2 C26 H26B 107.8 . . ?
H26A C26 H26B 107.1 . . ?
C28 C27 C26 111.76(18) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P2 115.9(3) . . ?
C30 C29 H29A 108.3 . . ?
P2 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
P2 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 110.9(4) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30' C29' P2 113.8(3) . . ?
C30' C29' H29C 108.8 . . ?
P2 C29' H29C 108.8 . . ?
C30' C29' H29D 108.8 . . ?
P2 C29' H29D 108.8 . . ?
H29C C29' H29D 107.7 . . ?
C29' C30' C31' 111.1(3) . . ?
C29' C30' H30C 109.4 . . ?
C31' C30' H30C 109.4 . . ?
C29' C30' H30D 109.4 . . ?
C31' C30' H30D 109.4 . . ?
H30C C30' H30D 108.0 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 C1 C2 C6 -106.2(2) . . . . ?
Rh1 C1 C2 C3 74.7(3) . . . . ?
Rh1 C1 C2 Fe1 -13.9(3) . . . . ?
C6 C2 C3 C4 -1.1(2) . . . . ?
C1 C2 C3 C4 178.19(19) . . . . ?
Fe1 C2 C3 C4 -60.72(15) . . . . ?
C6 C2 C3 C7 -175.2(2) . . . . ?
C1 C2 C3 C7 4.0(3) . . . . ?
Fe1 C2 C3 C7 125.1(2) . . . . ?
C6 C2 C3 Fe1 59.66(14) . . . . ?
C1 C2 C3 Fe1 -121.1(2) . . . . ?
C2 C3 C4 C5 2.7(2) . . . . ?
C7 C3 C4 C5 176.7(2) . . . . ?
Fe1 C3 C4 C5 -58.28(14) . . . . ?
C2 C3 C4 C8 -166.8(2) . . . . ?
C7 C3 C4 C8 7.2(4) . . . . ?
Fe1 C3 C4 C8 132.2(2) . . . . ?
C2 C3 C4 Fe1 61.03(14) . . . . ?
C7 C3 C4 Fe1 -125.0(2) . . . . ?
C3 C4 C5 C6 -3.4(2) . . . . ?
C8 C4 C5 C6 166.2(2) . . . . ?
Fe1 C4 C5 C6 -62.72(14) . . . . ?
C3 C4 C5 C9 -173.24(19) . . . . ?
C8 C4 C5 C9 -3.6(3) . . . . ?
Fe1 C4 C5 C9 127.4(2) . . . . ?
C3 C4 C5 Fe1 59.37(15) . . . . ?
C8 C4 C5 Fe1 -131.0(2) . . . . ?
C3 C2 C6 C5 -1.0(2) . . . . ?
C1 C2 C6 C5 179.8(2) . . . . ?
Fe1 C2 C6 C5 58.44(14) . . . . ?
C3 C2 C6 C10 168.7(2) . . . . ?
C1 C2 C6 C10 -10.5(3) . . . . ?
Fe1 C2 C6 C10 -131.8(2) . . . . ?
C3 C2 C6 Fe1 -59.46(14) . . . . ?
C1 C2 C6 Fe1 121.3(2) . . . . ?
C4 C5 C6 C2 2.7(2) . . . . ?
C9 C5 C6 C2 172.69(19) . . . . ?
Fe1 C5 C6 C2 -60.12(15) . . . . ?
C4 C5 C6 C10 -167.1(2) . . . . ?
C9 C5 C6 C10 2.9(3) . . . . ?
Fe1 C5 C6 C10 130.1(2) . . . . ?
C4 C5 C6 Fe1 62.83(14) . . . . ?
C9 C5 C6 Fe1 -127.2(2) . . . . ?
C16 C11 C12 C13 -0.1(2) . . . . ?
Rh1 C11 C12 C13 93.96(14) . . . . ?
C16 C11 C12 Rh1 -94.11(14) . . . . ?
C11 C12 C13 C14 -69.30(19) . . . . ?
Rh1 C12 C13 C14 2.59(16) . . . . ?
C11 C12 C13 C17 34.0(2) . . . . ?
Rh1 C12 C13 C17 105.85(14) . . . . ?
C12 C13 C14 C15 69.5(2) . . . . ?
C17 C13 C14 C15 -33.7(2) . . . . ?
C12 C13 C14 Rh1 -2.41(15) . . . . ?
C17 C13 C14 Rh1 -105.65(14) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
Rh1 C14 C15 C16 88.33(14) . . . . ?
C13 C14 C15 Rh1 -88.31(14) . . . . ?
C12 C11 C16 C17 -33.9(2) . . . . ?
Rh1 C11 C16 C17 -105.41(15) . . . . ?
C12 C11 C16 C15 69.4(2) . . . . ?
Rh1 C11 C16 C15 -2.16(16) . . . . ?
C14 C15 C16 C11 -70.1(2) . . . . ?
Rh1 C15 C16 C11 2.01(15) . . . . ?
C14 C15 C16 C17 33.8(2) . . . . ?
Rh1 C15 C16 C17 105.90(15) . . . . ?
C11 C16 C17 C13 51.87(19) . . . . ?
C15 C16 C17 C13 -51.12(19) . . . . ?
C14 C13 C17 C16 51.27(19) . . . . ?
C12 C13 C17 C16 -51.57(19) . . . . ?
C20 P1 C18 C19 -106.21(15) . . . . ?
C23 P1 C18 C19 148.80(14) . . . . ?
Fe1 P1 C18 C19 18.66(15) . . . . ?
P1 C18 C19 P2 -41.20(16) . . . . ?
C29' P2 C19 C18 172.92(17) . . . . ?
C26 P2 C19 C18 -78.05(15) . . . . ?
C29 P2 C19 C18 176.00(17) . . . . ?
Fe1 P2 C19 C18 48.73(14) . . . . ?
C23 P1 C20 C21 -71.62(18) . . . . ?
C18 P1 C20 C21 -175.40(16) . . . . ?
Fe1 P1 C20 C21 64.37(17) . . . . ?
P1 C20 C21 C22 178.25(18) . . . . ?
C20 P1 C23 C24 -50.6(2) . . . . ?
C18 P1 C23 C24 53.45(19) . . . . ?
Fe1 P1 C23 C24 176.07(15) . . . . ?
P1 C23 C24 C25 -178.19(17) . . . . ?
C29' P2 C26 C27 47.2(2) . . . . ?
C19 P2 C26 C27 -70.81(17) . . . . ?
C29 P2 C26 C27 23.5(2) . . . . ?
Fe1 P2 C26 C27 171.11(13) . . . . ?
P2 C26 C27 C28 173.44(16) . . . . ?
P2 C29 C30 C31 -179.2(3) . . . . ?
C19 P2 C29' C30' 12.0(3) . . . . ?
C26 P2 C29' C30' -96.6(3) . . . . ?
Fe1 P2 C29' C30' 134.0(3) . . . . ?
P2 C29' C30' C31' 177.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19B Cl1 0.99 2.91 3.401(2) 111.4 . yes
C20 H20B Cl1 0.99 2.90 3.439(2) 115.4 . yes
C29^a H29A^a Cl1 0.99 2.98 3.509(4) 114.3 . yes

_refine_diff_density_max         1.241
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.109
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# 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_Complex_7
_database_code_depnum_ccdc_archive 'CCDC 2380943'
loop_
_audit_author_name
_audit_author_address
'Paul D. Boyle'
;Western University
Canada
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H70 Cl Fe Ir P4'
_chemical_formula_sum            'C50 H70 Cl Fe Ir P4'
_chemical_formula_weight         1078.44
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.555(4)
_cell_length_b                   24.575(7)
_cell_length_c                   15.940(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.275(9)
_cell_angle_gamma                90
_cell_volume                     4823(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.284
_exptl_absorpt_coefficient_mu    3.278
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_correction_T_min  0.4004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.249
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            221640
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.090
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18932
_reflns_number_total             24558
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_refine_diff_density_max         1.910
_refine_diff_density_min         -2.227
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         24558
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+3.6246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{P1, P1'}
{P2, P2'}
{C15, C15'}
{C22, C22'}
{C23, C23'}
2. Restrained distances
 P1-C11 = P1'-C11' = P2-C12 = P2'-C12'
 1.85 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
Uanis(P1) = Uanis(P1')
Uanis(P2) = Uanis(P2')
Uanis(C15) = Uanis(C15')
Uanis(C22) = Uanis(C22')
Uanis(C23) = Uanis(C23')
Uanis(C11) = Uanis(C11')
Uanis(C12) = Uanis(C12')
Uanis(C13) = Uanis(C13')
Uanis(C14) = Uanis(C14')
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C22, C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C22', C23', C24'}
{C11, C12, C13, C14, C15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C11', C12', C13', C14', C15'}
6. Others
 Sof(P1')=Sof(P2')=Sof(C11')=Sof(H11C)=Sof(H11D)=Sof(C12')=Sof(H12C)=Sof(H12D)=
 Sof(C13')=Sof(H13C)=Sof(H13D)=Sof(C14')=Sof(H14C)=Sof(H14D)=Sof(C15')=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C22')=Sof(H22C)=Sof(H22D)=Sof(C23')=Sof(H23C)=Sof(H23D)=Sof(C24')=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C11'(H11C,H11D), C12'(H12C,H12D), C13'(H13C,H13D), C14'(H14C,H14D), C16(H16A,
 H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B),
 C23(H23A,H23B), C22'(H22C,H22D), C23'(H23C,H23D), C25(H25A,H25B), C26(H26A,
 H26B)
7.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C15'(H15D,H15E,H15F), C24(H24A,H24B,H24C), C24'(H24D,
 H24E,H24F)
7.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
7.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.23474(2) 0.63732(2) 0.34665(2) 0.01448(2) Uani 1 1 d . . . . .
Fe1 Fe 0.41114(2) 0.77108(2) 0.36720(2) 0.01343(5) Uani 1 1 d . . . . .
Cl1 Cl 0.32684(4) 0.70274(2) 0.27483(3) 0.01812(8) Uani 1 1 d . . . . .
P1 P 0.30087(4) 0.83290(2) 0.29598(3) 0.01684(9) Uani 0.941(3) 1 d D . P A 1
P2 P 0.51210(5) 0.78467(2) 0.27031(3) 0.02038(10) Uani 0.941(3) 1 d D . P A 1
P1' P 0.30087(4) 0.83290(2) 0.29598(3) 0.01684(9) Uani 0.059(3) 1 d D . P A 2
P2' P 0.51210(5) 0.78467(2) 0.27031(3) 0.02038(10) Uani 0.059(3) 1 d D . P A 2
P3 P 0.14806(4) 0.58249(2) 0.41422(3) 0.01588(8) Uani 1 1 d . . . . .
P4 P 0.18119(4) 0.58328(2) 0.23342(3) 0.01667(9) Uani 1 1 d . . . . .
C1 C 0.27804(17) 0.68519(8) 0.46033(12) 0.0188(3) Uani 1 1 d . . . . .
H1A H 0.212072 0.704965 0.468372 0.023 Uiso 1 1 calc R U . . .
H1B H 0.297333 0.659712 0.509040 0.023 Uiso 1 1 calc R U . . .
C2 C 0.36769(16) 0.72585(7) 0.46737(11) 0.0152(3) Uani 1 1 d . . . . .
C3 C 0.36198(16) 0.78224(8) 0.48623(11) 0.0159(3) Uani 1 1 d . . . . .
C4 C 0.46637(16) 0.80647(7) 0.48702(11) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.53845(16) 0.76357(8) 0.47353(11) 0.0166(3) Uani 1 1 d . . . . .
C6 C 0.47783(16) 0.71424(7) 0.45994(11) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.27072(18) 0.80960(8) 0.51803(12) 0.0210(4) Uani 1 1 d . . . . .
H7A H 0.280023 0.804360 0.579988 0.032 Uiso 1 1 calc R U . . .
H7B H 0.201408 0.793730 0.489628 0.032 Uiso 1 1 calc R U . . .
H7C H 0.271101 0.848605 0.505274 0.032 Uiso 1 1 calc R U . . .
C8 C 0.49937(18) 0.86341(8) 0.51383(13) 0.0223(4) Uani 1 1 d . . . . .
H8A H 0.529099 0.864153 0.575428 0.033 Uiso 1 1 calc R U . . .
H8B H 0.435878 0.887368 0.500957 0.033 Uiso 1 1 calc R U . . .
H8C H 0.554742 0.875954 0.482650 0.033 Uiso 1 1 calc R U . . .
C9 C 0.65934(17) 0.76861(9) 0.48632(13) 0.0233(4) Uani 1 1 d . . . . .
H9A H 0.692188 0.757284 0.544586 0.035 Uiso 1 1 calc R U . . .
H9B H 0.678776 0.806533 0.477659 0.035 Uiso 1 1 calc R U . . .
H9C H 0.686214 0.745308 0.445091 0.035 Uiso 1 1 calc R U . . .
C10 C 0.52168(18) 0.65879(8) 0.44849(13) 0.0217(4) Uani 1 1 d . . . . .
H10A H 0.530566 0.638705 0.502532 0.033 Uiso 1 1 calc R U . . .
H10B H 0.592207 0.662083 0.431319 0.033 Uiso 1 1 calc R U . . .
H10C H 0.471015 0.639206 0.404126 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3516(2) 0.85440(9) 0.19883(13) 0.0226(4) Uani 0.941(3) 1 d D . P A 1
H11A H 0.289601 0.861966 0.151502 0.027 Uiso 0.941(3) 1 calc R U P A 1
H11B H 0.395238 0.888064 0.210943 0.027 Uiso 0.941(3) 1 calc R U P A 1
C12 C 0.4211(2) 0.80898(10) 0.17330(13) 0.0220(4) Uani 0.941(3) 1 d D . P A 1
H12A H 0.464054 0.822735 0.131850 0.026 Uiso 0.941(3) 1 calc R U P A 1
H12B H 0.374415 0.778875 0.146107 0.026 Uiso 0.941(3) 1 calc R U P A 1
C13 C 0.16269(18) 0.81093(9) 0.24939(14) 0.0222(4) Uani 0.941(3) 1 d D . P A 1
H13A H 0.124144 0.841333 0.215653 0.027 Uiso 0.941(3) 1 calc R U P A 1
H13B H 0.166625 0.780428 0.209537 0.027 Uiso 0.941(3) 1 calc R U P A 1
C14 C 0.09685(19) 0.79276(10) 0.31514(15) 0.0258(5) Uani 0.941(3) 1 d D . P A 1
H14A H 0.092691 0.823266 0.354943 0.031 Uiso 0.941(3) 1 calc R U P A 1
H14B H 0.135345 0.762366 0.348946 0.031 Uiso 0.941(3) 1 calc R U P A 1
C15 C -0.0189(2) 0.77431(11) 0.27558(17) 0.0315(5) Uani 0.941(3) 1 d D . P A 1
H15A H -0.056589 0.763217 0.321136 0.047 Uiso 0.941(3) 1 calc R U P A 1
H15B H -0.058305 0.804441 0.243166 0.047 Uiso 0.941(3) 1 calc R U P A 1
H15C H -0.015607 0.743479 0.237162 0.047 Uiso 0.941(3) 1 calc R U P A 1
C11' C 0.299(2) 0.8278(15) 0.1805(6) 0.0226(4) Uani 0.059(3) 1 d D . P A 2
H11C H 0.266749 0.793315 0.155150 0.027 Uiso 0.059(3) 1 calc R U P A 2
H11D H 0.263214 0.859327 0.147720 0.027 Uiso 0.059(3) 1 calc R U P A 2
C12' C 0.422(2) 0.8292(13) 0.193(2) 0.0220(4) Uani 0.059(3) 1 d D . P A 2
H12C H 0.444305 0.867130 0.207840 0.026 Uiso 0.059(3) 1 calc R U P A 2
H12D H 0.439791 0.822023 0.135985 0.026 Uiso 0.059(3) 1 calc R U P A 2
C13' C 0.147(2) 0.8244(12) 0.2998(19) 0.0222(4) Uani 0.059(3) 1 d D . P A 2
H13C H 0.138639 0.826159 0.360302 0.027 Uiso 0.059(3) 1 calc R U P A 2
H13D H 0.106428 0.855538 0.269542 0.027 Uiso 0.059(3) 1 calc R U P A 2
C14' C 0.0944(16) 0.7719(12) 0.261(2) 0.0258(5) Uani 0.059(3) 1 d D . P A 2
H14C H 0.095168 0.770176 0.198843 0.031 Uiso 0.059(3) 1 calc R U P A 2
H14D H 0.132945 0.739705 0.289245 0.031 Uiso 0.059(3) 1 calc R U P A 2
C15' C -0.0189(2) 0.77431(11) 0.27558(17) 0.0315(5) Uani 0.059(3) 1 d D . P A 2
H15D H -0.058302 0.741582 0.251989 0.047 Uiso 0.059(3) 1 calc R U P A 2
H15E H -0.017704 0.776328 0.337149 0.047 Uiso 0.059(3) 1 calc R U P A 2
H15F H -0.055234 0.806599 0.247341 0.047 Uiso 0.059(3) 1 calc R U P A 2
C16 C 0.28075(18) 0.90038(8) 0.34059(13) 0.0224(4) Uani 1 1 d . . . . .
H16A H 0.245829 0.895184 0.390573 0.027 Uiso 1 1 calc R U . A 1
H16B H 0.353116 0.916662 0.361883 0.027 Uiso 1 1 calc R U . A 1
C17 C 0.2130(2) 0.94124(9) 0.28040(16) 0.0334(6) Uani 1 1 d . . . . .
H17A H 0.243956 0.945055 0.228141 0.040 Uiso 1 1 calc R U . . .
H17B H 0.137984 0.927247 0.263129 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2099(2) 0.99688(10) 0.32202(18) 0.0378(6) Uani 1 1 d . . . . .
H18A H 0.166599 1.021951 0.281212 0.057 Uiso 1 1 calc R U . . .
H18B H 0.284041 1.010994 0.338862 0.057 Uiso 1 1 calc R U . . .
H18C H 0.177168 0.993476 0.372759 0.057 Uiso 1 1 calc R U . . .
C19 C 0.57575(19) 0.72738(10) 0.22183(14) 0.0262(4) Uani 1 1 d . . . . .
H19A H 0.523367 0.696830 0.212355 0.031 Uiso 1 1 calc R U . A 1
H19B H 0.587564 0.739233 0.165000 0.031 Uiso 1 1 calc R U . A 1
C20 C 0.6824(2) 0.70604(11) 0.27208(16) 0.0322(5) Uani 1 1 d . . . . .
H20A H 0.671881 0.693796 0.329060 0.039 Uiso 1 1 calc R U . . .
H20B H 0.736343 0.735935 0.280852 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7267(3) 0.65903(12) 0.22722(17) 0.0380(6) Uani 1 1 d . . . . .
H21A H 0.794683 0.646040 0.262690 0.057 Uiso 1 1 calc R U . . .
H21B H 0.740542 0.671385 0.171868 0.057 Uiso 1 1 calc R U . . .
H21C H 0.673586 0.629356 0.218179 0.057 Uiso 1 1 calc R U . . .
C22 C 0.6192(2) 0.83639(10) 0.29065(16) 0.0285(4) Uani 0.843(7) 1 d D . P A 3
H22A H 0.588800 0.869212 0.313243 0.034 Uiso 0.843(7) 1 calc R U P A 3
H22B H 0.677923 0.822586 0.336414 0.034 Uiso 0.843(7) 1 calc R U P A 3
C23 C 0.6702(3) 0.85382(13) 0.2158(2) 0.0475(8) Uani 0.843(7) 1 d D . P A 3
H23A H 0.702129 0.821636 0.192608 0.057 Uiso 0.843(7) 1 calc R U P A 3
H23B H 0.613228 0.868837 0.169841 0.057 Uiso 0.843(7) 1 calc R U P A 3
C24 C 0.7564(4) 0.89560(15) 0.2420(4) 0.0725(19) Uani 0.843(7) 1 d D . P A 3
H24A H 0.787486 0.905892 0.192430 0.109 Uiso 0.843(7) 1 calc R U P A 3
H24B H 0.724794 0.927775 0.263993 0.109 Uiso 0.843(7) 1 calc R U P A 3
H24C H 0.813634 0.880607 0.286744 0.109 Uiso 0.843(7) 1 calc R U P A 3
C22' C 0.6192(2) 0.83639(10) 0.29065(16) 0.0285(4) Uani 0.157(7) 1 d D . P A 4
H22C H 0.588800 0.869212 0.313243 0.034 Uiso 0.157(7) 1 calc R U P A 4
H22D H 0.677923 0.822586 0.336414 0.034 Uiso 0.157(7) 1 calc R U P A 4
C23' C 0.6702(3) 0.85382(13) 0.2158(2) 0.0475(8) Uani 0.157(7) 1 d D . P A 4
H23C H 0.750003 0.852981 0.235875 0.057 Uiso 0.157(7) 1 calc R U P A 4
H23D H 0.652485 0.825434 0.171173 0.057 Uiso 0.157(7) 1 calc R U P A 4
C24' C 0.6431(17) 0.9069(6) 0.1735(12) 0.044(5) Uani 0.157(7) 1 d D . P A 4
H24D H 0.683230 0.911186 0.126988 0.067 Uiso 0.157(7) 1 calc R U P A 4
H24E H 0.564911 0.908482 0.150119 0.067 Uiso 0.157(7) 1 calc R U P A 4
H24F H 0.663081 0.936214 0.215254 0.067 Uiso 0.157(7) 1 calc R U P A 4
C25 C 0.05674(17) 0.53785(8) 0.33905(13) 0.0213(4) Uani 1 1 d . . . . .
H25A H 0.037097 0.505225 0.369161 0.026 Uiso 1 1 calc R U . . .
H25B H -0.010721 0.557493 0.313666 0.026 Uiso 1 1 calc R U . . .
C26 C 0.11836(18) 0.52147(8) 0.26975(13) 0.0221(4) Uani 1 1 d . . . . .
H26A H 0.068011 0.504680 0.221072 0.026 Uiso 1 1 calc R U . . .
H26B H 0.175305 0.494549 0.292665 0.026 Uiso 1 1 calc R U . . .
C27 C 0.22506(17) 0.53420(8) 0.49064(12) 0.0180(3) Uani 1 1 d . . . . .
C28 C 0.33729(18) 0.54010(9) 0.51298(14) 0.0241(4) Uani 1 1 d . . . . .
H28 H 0.371802 0.568989 0.489004 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3997(2) 0.50420(10) 0.57005(15) 0.0291(5) Uani 1 1 d . . . . .
H29 H 0.476056 0.509135 0.585713 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3503(2) 0.46125(9) 0.60397(15) 0.0275(4) Uani 1 1 d . . . . .
H30 H 0.392897 0.436389 0.642133 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2392(2) 0.45462(9) 0.58229(15) 0.0277(4) Uani 1 1 d . . . . .
H31 H 0.205240 0.425396 0.605946 0.033 Uiso 1 1 calc R U . . .
C32 C 0.17666(19) 0.49085(8) 0.52558(14) 0.0235(4) Uani 1 1 d . . . . .
H32 H 0.100241 0.485928 0.510608 0.028 Uiso 1 1 calc R U . . .
C33 C 0.05198(16) 0.61330(8) 0.47343(12) 0.0182(3) Uani 1 1 d . . . . .
C34 C -0.01489(18) 0.65432(9) 0.43026(14) 0.0230(4) Uani 1 1 d . . . . .
H34 H -0.005664 0.665643 0.375142 0.028 Uiso 1 1 calc R U . . .
C35 C -0.09386(19) 0.67837(10) 0.46696(16) 0.0275(4) Uani 1 1 d . . . . .
H35 H -0.138681 0.706018 0.436903 0.033 Uiso 1 1 calc R U . . .
C36 C -0.10829(19) 0.66243(10) 0.54755(15) 0.0273(4) Uani 1 1 d . . . . .
H36 H -0.163807 0.678436 0.572223 0.033 Uiso 1 1 calc R U . . .
C37 C -0.04100(19) 0.62302(10) 0.59150(14) 0.0254(4) Uani 1 1 d . . . . .
H37 H -0.049766 0.612317 0.647017 0.030 Uiso 1 1 calc R U . . .
C38 C 0.03929(17) 0.59893(8) 0.55525(13) 0.0206(4) Uani 1 1 d . . . . .
H38 H 0.085913 0.572425 0.586612 0.025 Uiso 1 1 calc R U . . .
C39 C 0.07712(16) 0.60706(9) 0.14305(12) 0.0200(3) Uani 1 1 d . . . . .
C40 C 0.06974(19) 0.66308(10) 0.12987(14) 0.0261(4) Uani 1 1 d . . . . .
H40 H 0.115817 0.686699 0.167931 0.031 Uiso 1 1 calc R U . . .
C41 C -0.0043(2) 0.68494(11) 0.06158(17) 0.0336(5) Uani 1 1 d . . . . .
H41 H -0.007564 0.723212 0.053016 0.040 Uiso 1 1 calc R U . . .
C42 C -0.0728(2) 0.65144(13) 0.00651(17) 0.0368(6) Uani 1 1 d . . . . .
H42 H -0.123538 0.666513 -0.039722 0.044 Uiso 1 1 calc R U . . .
C43 C -0.0675(2) 0.59540(13) 0.01880(17) 0.0391(6) Uani 1 1 d . . . . .
H43 H -0.114417 0.572078 -0.019147 0.047 Uiso 1 1 calc R U . . .
C44 C 0.0070(2) 0.57348(11) 0.08696(15) 0.0307(5) Uani 1 1 d . . . . .
H44 H 0.009964 0.535196 0.095301 0.037 Uiso 1 1 calc R U . . .
C45 C 0.28221(17) 0.55172(8) 0.17868(12) 0.0190(3) Uani 1 1 d . . . . .
C46 C 0.3851(2) 0.54335(14) 0.22731(17) 0.0421(7) Uani 1 1 d . . . . .
H46 H 0.401746 0.556504 0.284424 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4641(2) 0.51608(15) 0.19389(19) 0.0514(9) Uani 1 1 d . . . . .
H47 H 0.533723 0.510213 0.228613 0.062 Uiso 1 1 calc R U . . .
C48 C 0.4425(2) 0.49745(10) 0.11092(15) 0.0301(5) Uani 1 1 d . . . . .
H48 H 0.496625 0.478801 0.088027 0.036 Uiso 1 1 calc R U . . .
C49 C 0.3415(2) 0.50625(11) 0.06185(15) 0.0329(5) Uani 1 1 d . . . . .
H49 H 0.325605 0.493539 0.004470 0.039 Uiso 1 1 calc R U . . .
C50 C 0.2624(2) 0.53340(10) 0.09486(14) 0.0292(5) Uani 1 1 d . . . . .
H50 H 0.193351 0.539598 0.059461 0.035 Uiso 1 1 calc R U . . .


_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 Cl1 2.3979(6) . ?
Ir1 P3 2.1490(6) . ?
Ir1 P4 2.2357(7) . ?
Ir1 C1 2.1397(19) . ?
Fe1 Cl1 2.3451(7) . ?
Fe1 P1 2.2134(7) . ?
Fe1 P2 2.2065(8) . ?
Fe1 P1' 2.2134(7) . ?
Fe1 P2' 2.2065(8) . ?
Fe1 C2 2.1032(19) . ?
Fe1 C3 2.1246(19) . ?
Fe1 C4 2.0897(18) . ?
Fe1 C5 2.0981(19) . ?
Fe1 C6 2.0866(18) . ?
P1 C11 1.863(2) . ?
P1 C13 1.830(2) . ?
P1 C16 1.841(2) . ?
P2 C12 1.834(2) . ?
P2 C19 1.860(2) . ?
P2 C22 1.833(2) . ?
P1' C11' 1.840(8) . ?
P1' C13' 1.96(3) . ?
P1' C16 1.841(2) . ?
P2' C12' 1.860(8) . ?
P2' C19 1.860(2) . ?
P2' C22' 1.833(2) . ?
P3 C25 1.849(2) . ?
P3 C27 1.8348(19) . ?
P3 C33 1.834(2) . ?
P4 C26 1.856(2) . ?
P4 C39 1.841(2) . ?
P4 C45 1.845(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.493(3) . ?
C2 C3 1.423(3) . ?
C2 C6 1.439(3) . ?
C3 C4 1.437(3) . ?
C3 C7 1.500(3) . ?
C4 C5 1.433(3) . ?
C4 C8 1.498(3) . ?
C5 C6 1.425(3) . ?
C5 C9 1.496(3) . ?
C6 C10 1.494(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C11' C12' 1.521(19) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C13' C14' 1.524(19) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C14' C15' 1.488(18) . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.527(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.524(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.514(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.491(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C22' C23' 1.522(4) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C23' C24' 1.477(14) . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.522(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.392(3) . ?
C27 C32 1.395(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(3) . ?
C33 C38 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(3) . ?
C39 C44 1.396(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.395(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(3) . ?
C45 C50 1.386(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.371(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(3) . ?
C50 H50 0.9500 . ?

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
P3 Ir1 Cl1 176.719(18) . . ?
P3 Ir1 P4 86.02(3) . . ?
P4 Ir1 Cl1 96.30(3) . . ?
C1 Ir1 Cl1 88.24(6) . . ?
C1 Ir1 P3 89.42(6) . . ?
C1 Ir1 P4 175.41(6) . . ?
P1 Fe1 Cl1 90.54(3) . . ?
P2 Fe1 Cl1 85.38(3) . . ?
P2 Fe1 P1 85.67(3) . . ?
P1' Fe1 Cl1 90.54(3) . . ?
P2' Fe1 Cl1 85.38(3) . . ?
P2' Fe1 P1' 85.67(3) . . ?
C2 Fe1 Cl1 86.90(5) . . ?
C2 Fe1 P1 121.54(6) . . ?
C2 Fe1 P2 151.78(6) . . ?
C2 Fe1 P1' 121.54(6) . . ?
C2 Fe1 P2' 151.78(6) . . ?
C2 Fe1 C3 39.33(7) . . ?
C3 Fe1 Cl1 118.61(6) . . ?
C3 Fe1 P1 96.18(5) . . ?
C3 Fe1 P2 155.85(6) . . ?
C3 Fe1 P1' 96.18(5) . . ?
C3 Fe1 P2' 155.85(6) . . ?
C4 Fe1 Cl1 154.19(5) . . ?
C4 Fe1 P1 104.22(6) . . ?
C4 Fe1 P2 116.32(6) . . ?
C4 Fe1 P1' 104.22(6) . . ?
C4 Fe1 P2' 116.32(6) . . ?
C4 Fe1 C2 67.36(7) . . ?
C4 Fe1 C3 39.87(8) . . ?
C4 Fe1 C5 40.01(7) . . ?
C5 Fe1 Cl1 128.55(5) . . ?
C5 Fe1 P1 140.90(5) . . ?
C5 Fe1 P2 97.33(6) . . ?
C5 Fe1 P1' 140.90(5) . . ?
C5 Fe1 P2' 97.33(6) . . ?
C5 Fe1 C2 67.04(8) . . ?
C5 Fe1 C3 66.32(8) . . ?
C6 Fe1 Cl1 91.98(5) . . ?
C6 Fe1 P1 161.27(6) . . ?
C6 Fe1 P2 113.04(6) . . ?
C6 Fe1 P1' 161.27(6) . . ?
C6 Fe1 P2' 113.04(6) . . ?
C6 Fe1 C2 40.18(8) . . ?
C6 Fe1 C3 66.43(7) . . ?
C6 Fe1 C4 67.39(7) . . ?
C6 Fe1 C5 39.83(7) . . ?
Fe1 Cl1 Ir1 112.40(3) . . ?
C11 P1 Fe1 109.87(8) . . ?
C13 P1 Fe1 116.99(8) . . ?
C13 P1 C11 101.39(11) . . ?
C13 P1 C16 103.40(11) . . ?
C16 P1 Fe1 122.64(7) . . ?
C16 P1 C11 99.25(10) . . ?
C12 P2 Fe1 106.94(8) . . ?
C12 P2 C19 98.25(11) . . ?
C19 P2 Fe1 121.91(8) . . ?
C22 P2 Fe1 118.90(9) . . ?
C22 P2 C12 103.74(12) . . ?
C22 P2 C19 103.79(12) . . ?
C11' P1' Fe1 110.6(10) . . ?
C11' P1' C13' 101.7(11) . . ?
C11' P1' C16 118.1(11) . . ?
C13' P1' Fe1 115.7(10) . . ?
C16 P1' Fe1 122.64(7) . . ?
C16 P1' C13' 82.7(8) . . ?
C12' P2' Fe1 101.3(10) . . ?
C19 P2' Fe1 121.91(8) . . ?
C19 P2' C12' 115.1(13) . . ?
C22' P2' Fe1 118.90(9) . . ?
C22' P2' C12' 92.3(11) . . ?
C22' P2' C19 103.79(12) . . ?
C25 P3 Ir1 110.97(7) . . ?
C27 P3 Ir1 119.05(7) . . ?
C27 P3 C25 103.06(9) . . ?
C33 P3 Ir1 116.58(7) . . ?
C33 P3 C25 101.05(10) . . ?
C33 P3 C27 103.86(9) . . ?
C26 P4 Ir1 108.26(7) . . ?
C39 P4 Ir1 119.91(7) . . ?
C39 P4 C26 102.95(10) . . ?
C39 P4 C45 102.23(9) . . ?
C45 P4 Ir1 120.36(7) . . ?
C45 P4 C26 100.19(10) . . ?
Ir1 C1 H1A 107.4 . . ?
Ir1 C1 H1B 107.4 . . ?
H1A C1 H1B 106.9 . . ?
C2 C1 Ir1 119.65(13) . . ?
C2 C1 H1A 107.4 . . ?
C2 C1 H1B 107.4 . . ?
C1 C2 Fe1 126.89(12) . . ?
C3 C2 Fe1 71.15(11) . . ?
C3 C2 C1 126.84(18) . . ?
C3 C2 C6 107.42(16) . . ?
C6 C2 Fe1 69.29(10) . . ?
C6 C2 C1 125.69(17) . . ?
C2 C3 Fe1 69.53(10) . . ?
C2 C3 C4 108.78(17) . . ?
C2 C3 C7 125.55(18) . . ?
C4 C3 Fe1 68.76(10) . . ?
C4 C3 C7 124.53(17) . . ?
C7 C3 Fe1 137.25(13) . . ?
C3 C4 Fe1 71.37(10) . . ?
C3 C4 C8 126.19(18) . . ?
C5 C4 Fe1 70.31(10) . . ?
C5 C4 C3 107.19(16) . . ?
C5 C4 C8 125.64(18) . . ?
C8 C4 Fe1 132.33(13) . . ?
C4 C5 Fe1 69.68(10) . . ?
C4 C5 C9 124.91(17) . . ?
C6 C5 Fe1 69.65(10) . . ?
C6 C5 C4 108.33(17) . . ?
C6 C5 C9 126.03(18) . . ?
C9 C5 Fe1 134.02(14) . . ?
C2 C6 Fe1 70.53(10) . . ?
C2 C6 C10 125.01(17) . . ?
C5 C6 Fe1 70.52(10) . . ?
C5 C6 C2 108.17(16) . . ?
C5 C6 C10 126.57(18) . . ?
C10 C6 Fe1 129.08(13) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.9 . . ?
P1 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 P1 108.77(14) . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
P2 C12 H12A 110.1 . . ?
P2 C12 H12B 110.1 . . ?
C11 C12 P2 108.00(15) . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
P1 C13 H13A 108.8 . . ?
P1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 P1 113.97(15) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C13 C14 C15 113.7(2) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1' C11' H11C 113.1 . . ?
P1' C11' H11D 113.1 . . ?
H11C C11' H11D 110.5 . . ?
C12' C11' P1' 93.1(17) . . ?
C12' C11' H11C 113.1 . . ?
C12' C11' H11D 113.1 . . ?
P2' C12' H12C 106.6 . . ?
P2' C12' H12D 106.6 . . ?
C11' C12' P2' 123.0(19) . . ?
C11' C12' H12C 106.6 . . ?
C11' C12' H12D 106.6 . . ?
H12C C12' H12D 106.5 . . ?
P1' C13' H13C 108.4 . . ?
P1' C13' H13D 108.4 . . ?
H13C C13' H13D 107.5 . . ?
C14' C13' P1' 115.3(18) . . ?
C14' C13' H13C 108.4 . . ?
C14' C13' H13D 108.4 . . ?
C13' C14' H14C 110.8 . . ?
C13' C14' H14D 110.8 . . ?
H14C C14' H14D 108.9 . . ?
C15' C14' C13' 104.5(18) . . ?
C15' C14' H14C 110.8 . . ?
C15' C14' H14D 110.8 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
P1 C16 H16A 108.1 . . ?
P1 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 P1 116.82(14) . . ?
C17 C16 P1' 116.82(14) . . ?
C17 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 112.02(19) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19A 108.1 . . ?
P2 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 P2 116.74(16) . . ?
C20 C19 P2' 116.74(16) . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C19 C20 C21 112.4(2) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22A 107.9 . . ?
P2 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 P2 117.6(2) . . ?
C23 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.6(3) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2' C22' H22C 107.9 . . ?
P2' C22' H22D 107.9 . . ?
H22C C22' H22D 107.2 . . ?
C23' C22' P2' 117.6(2) . . ?
C23' C22' H22C 107.9 . . ?
C23' C22' H22D 107.9 . . ?
C22' C23' H23C 107.1 . . ?
C22' C23' H23D 107.1 . . ?
H23C C23' H23D 106.8 . . ?
C24' C23' C22' 120.8(8) . . ?
C24' C23' H23C 107.1 . . ?
C24' C23' H23D 107.1 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
P3 C25 H25A 110.4 . . ?
P3 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 P3 106.78(14) . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
P4 C26 H26A 110.0 . . ?
P4 C26 H26B 110.0 . . ?
C25 C26 P4 108.52(14) . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C28 C27 P3 118.56(15) . . ?
C28 C27 C32 118.40(18) . . ?
C32 C27 P3 123.02(16) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.8(2) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 P3 115.78(16) . . ?
C38 C33 P3 125.83(16) . . ?
C38 C33 C34 118.4(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.3(2) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.5(2) . . ?
C37 C38 H38 119.7 . . ?
C40 C39 P4 116.61(15) . . ?
C40 C39 C44 118.20(19) . . ?
C44 C39 P4 125.18(17) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.9(2) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(2) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(2) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.9(2) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 P4 116.71(16) . . ?
C46 C45 C50 117.6(2) . . ?
C50 C45 P4 125.63(17) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(2) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.9(2) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(2) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.2(2) . . ?
C49 C50 H50 119.4 . . ?

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
Ir1 P3 C25 C26 40.42(15) . . . . ?
Ir1 P3 C27 C28 10.1(2) . . . . ?
Ir1 P3 C27 C32 -167.98(15) . . . . ?
Ir1 P3 C33 C34 44.15(17) . . . . ?
Ir1 P3 C33 C38 -136.94(16) . . . . ?
Ir1 P4 C26 C25 36.12(15) . . . . ?
Ir1 P4 C39 C40 27.4(2) . . . . ?
Ir1 P4 C39 C44 -153.40(19) . . . . ?
Ir1 P4 C45 C46 26.3(2) . . . . ?
Ir1 P4 C45 C50 -157.08(18) . . . . ?
Ir1 C1 C2 Fe1 32.1(2) . . . . ?
Ir1 C1 C2 C3 125.40(17) . . . . ?
Ir1 C1 C2 C6 -57.6(2) . . . . ?
Fe1 P1 C11 C12 24.51(17) . . . . ?
Fe1 P1 C13 C14 63.03(19) . . . . ?
Fe1 P1 C16 C17 172.88(17) . . . . ?
Fe1 P2 C12 C11 48.35(17) . . . . ?
Fe1 P2 C19 C20 -83.1(2) . . . . ?
Fe1 P2 C22 C23 -166.63(19) . . . . ?
Fe1 P1' C11' C12' -51(2) . . . . ?
Fe1 P1' C16 C17 172.88(17) . . . . ?
Fe1 P2' C12' C11' -28(3) . . . . ?
Fe1 P2' C19 C20 -83.1(2) . . . . ?
Fe1 P2' C22' C23' -166.63(19) . . . . ?
Fe1 C2 C3 C4 -57.63(12) . . . . ?
Fe1 C2 C3 C7 134.15(18) . . . . ?
Fe1 C2 C6 C5 60.77(12) . . . . ?
Fe1 C2 C6 C10 -124.67(18) . . . . ?
Fe1 C3 C4 C5 -61.55(12) . . . . ?
Fe1 C3 C4 C8 129.34(18) . . . . ?
Fe1 C4 C5 C6 -59.11(12) . . . . ?
Fe1 C4 C5 C9 130.18(19) . . . . ?
Fe1 C5 C6 C2 -60.78(12) . . . . ?
Fe1 C5 C6 C10 124.77(19) . . . . ?
P1 C11 C12 P2 -45.13(19) . . . . ?
P1 C13 C14 C15 -179.91(17) . . . . ?
P1 C16 C17 C18 -175.2(2) . . . . ?
P2 C19 C20 C21 179.46(19) . . . . ?
P2 C22 C23 C24 -179.5(3) . . . . ?
P1' C11' C12' P2' 50(3) . . . . ?
P1' C13' C14' C15' 177.3(18) . . . . ?
P1' C16 C17 C18 -175.2(2) . . . . ?
P2' C19 C20 C21 179.46(19) . . . . ?
P2' C22' C23' C24' 105.1(9) . . . . ?
P3 C25 C26 P4 -46.68(16) . . . . ?
P3 C27 C28 C29 -179.34(18) . . . . ?
P3 C27 C32 C31 178.79(17) . . . . ?
P3 C33 C34 C35 176.70(18) . . . . ?
P3 C33 C38 C37 -176.06(16) . . . . ?
P4 C39 C40 C41 178.1(2) . . . . ?
P4 C39 C44 C43 -178.3(2) . . . . ?
P4 C45 C46 C47 174.9(3) . . . . ?
P4 C45 C50 C49 -174.6(2) . . . . ?
C1 C2 C3 Fe1 -122.47(18) . . . . ?
C1 C2 C3 C4 179.90(16) . . . . ?
C1 C2 C3 C7 11.7(3) . . . . ?
C1 C2 C6 Fe1 121.24(17) . . . . ?
C1 C2 C6 C5 -177.99(16) . . . . ?
C1 C2 C6 C10 -3.4(3) . . . . ?
C2 C3 C4 Fe1 58.10(12) . . . . ?
C2 C3 C4 C5 -3.45(19) . . . . ?
C2 C3 C4 C8 -172.56(17) . . . . ?
C3 C2 C6 Fe1 -61.27(12) . . . . ?
C3 C2 C6 C5 -0.49(19) . . . . ?
C3 C2 C6 C10 174.07(17) . . . . ?
C3 C4 C5 Fe1 62.24(12) . . . . ?
C3 C4 C5 C6 3.1(2) . . . . ?
C3 C4 C5 C9 -167.58(18) . . . . ?
C4 C5 C6 Fe1 59.13(12) . . . . ?
C4 C5 C6 C2 -1.6(2) . . . . ?
C4 C5 C6 C10 -176.10(17) . . . . ?
C6 C2 C3 Fe1 60.08(12) . . . . ?
C6 C2 C3 C4 2.45(19) . . . . ?
C6 C2 C3 C7 -165.77(17) . . . . ?
C7 C3 C4 Fe1 -133.54(17) . . . . ?
C7 C3 C4 C5 164.91(17) . . . . ?
C7 C3 C4 C8 -4.2(3) . . . . ?
C8 C4 C5 Fe1 -128.58(19) . . . . ?
C8 C4 C5 C6 172.31(17) . . . . ?
C8 C4 C5 C9 1.6(3) . . . . ?
C9 C5 C6 Fe1 -130.3(2) . . . . ?
C9 C5 C6 C2 168.92(18) . . . . ?
C9 C5 C6 C10 -5.5(3) . . . . ?
C11 P1 C13 C14 -177.52(17) . . . . ?
C11 P1 C16 C17 52.0(2) . . . . ?
C12 P2 C19 C20 160.9(2) . . . . ?
C12 P2 C22 C23 -48.1(2) . . . . ?
C13 P1 C11 C12 -99.89(17) . . . . ?
C13 P1 C16 C17 -52.2(2) . . . . ?
C11' P1' C16 C17 28.2(10) . . . . ?
C12' P2' C19 C20 153.8(11) . . . . ?
C12' P2' C22' C23' -62.4(12) . . . . ?
C13' P1' C11' C12' -174.4(19) . . . . ?
C13' P1' C16 C17 -71.2(10) . . . . ?
C16 P1 C11 C12 154.30(16) . . . . ?
C16 P1 C13 C14 -75.01(19) . . . . ?
C16 P1' C11' C12' 97.7(19) . . . . ?
C19 P2 C12 C11 175.40(17) . . . . ?
C19 P2 C22 C23 54.1(2) . . . . ?
C19 P2' C12' C11' 106(3) . . . . ?
C19 P2' C22' C23' 54.1(2) . . . . ?
C22 P2 C12 C11 -78.13(18) . . . . ?
C22 P2 C19 C20 54.5(2) . . . . ?
C22' P2' C12' C11' -148(3) . . . . ?
C22' P2' C19 C20 54.5(2) . . . . ?
C25 P3 C27 C28 133.44(18) . . . . ?
C25 P3 C27 C32 -44.7(2) . . . . ?
C25 P3 C33 C34 -76.21(17) . . . . ?
C25 P3 C33 C38 102.70(18) . . . . ?
C26 P4 C39 C40 147.63(18) . . . . ?
C26 P4 C39 C44 -33.2(2) . . . . ?
C26 P4 C45 C46 -92.0(2) . . . . ?
C26 P4 C45 C50 84.6(2) . . . . ?
C27 P3 C25 C26 -88.10(15) . . . . ?
C27 P3 C33 C34 177.22(15) . . . . ?
C27 P3 C33 C38 -3.9(2) . . . . ?
C27 C28 C29 C30 1.3(4) . . . . ?
C28 C27 C32 C31 0.7(3) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C27 -0.4(3) . . . . ?
C32 C27 C28 C29 -1.1(3) . . . . ?
C33 P3 C25 C26 164.69(14) . . . . ?
C33 P3 C27 C28 -121.50(18) . . . . ?
C33 P3 C27 C32 60.38(19) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C34 C33 C38 C37 2.8(3) . . . . ?
C34 C35 C36 C37 1.4(4) . . . . ?
C35 C36 C37 C38 -0.9(3) . . . . ?
C36 C37 C38 C33 -1.3(3) . . . . ?
C38 C33 C34 C35 -2.3(3) . . . . ?
C39 P4 C26 C25 -91.81(15) . . . . ?
C39 P4 C45 C46 162.2(2) . . . . ?
C39 P4 C45 C50 -21.2(2) . . . . ?
C39 C40 C41 C42 0.9(4) . . . . ?
C40 C39 C44 C43 0.9(4) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C42 C43 C44 C39 -0.4(4) . . . . ?
C44 C39 C40 C41 -1.1(4) . . . . ?
C45 P4 C26 C25 163.00(14) . . . . ?
C45 P4 C39 C40 -108.75(18) . . . . ?
C45 P4 C39 C44 70.4(2) . . . . ?
C45 C46 C47 C48 1.1(6) . . . . ?
C46 C45 C50 C49 2.0(4) . . . . ?
C46 C47 C48 C49 -0.1(5) . . . . ?
C47 C48 C49 C50 0.0(5) . . . . ?
C48 C49 C50 C45 -1.0(4) . . . . ?
C50 C45 C46 C47 -2.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex_3
_database_code_depnum_ccdc_archive 'CCDC 2380940'
loop_
_audit_author_name
_audit_author_address
'Paul D. Boyle'
;Western University
Canada
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H58 Cl Fe P2 Rh'
_chemical_formula_sum            'C32 H58 Cl Fe P2 Rh'
_chemical_formula_weight         698.93
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.649(16)
_cell_length_b                   11.405(4)
_cell_length_c                   18.757(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.453(8)
_cell_angle_gamma                90
_cell_volume                     6525(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    110
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.822358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13009
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.042
_diffrn_reflns_theta_max         23.042
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9085
_reflns_number_total             13009
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         13009
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+20.8304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.69686
 0.30314
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C15(H15), C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B),
  C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Rh1 Rh 0.61588(2) 0.22247(5) 0.29948(3) 0.0229(2) Uani 1 1 d . . . . .
Fe1 Fe 0.63131(3) 0.44927(8) 0.45730(5) 0.0167(3) Uani 1 1 d . . . . .
Cl1 Cl 0.66485(6) 0.29016(15) 0.41272(8) 0.0194(4) Uani 1 1 d . . . . .
P1 P 0.69238(6) 0.48790(15) 0.54338(9) 0.0165(4) Uani 1 1 d . . . . .
P2 P 0.61739(6) 0.32891(16) 0.54193(9) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.5920(3) 0.3944(7) 0.2787(4) 0.040(2) Uani 1 1 d . . . . .
H1A H 0.607326 0.431580 0.244937 0.048 Uiso 1 1 calc R U . . .
H1B H 0.560556 0.389453 0.251670 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5959(3) 0.4742(6) 0.3429(4) 0.0269(18) Uani 1 1 d . . . . .
C3 C 0.6292(3) 0.5607(6) 0.3678(4) 0.0263(17) Uani 1 1 d . . . . .
C4 C 0.6190(2) 0.6239(6) 0.4270(3) 0.0184(16) Uani 1 1 d . . . . .
C5 C 0.5816(2) 0.5719(6) 0.4419(4) 0.0212(16) Uani 1 1 d . . . . .
C6 C 0.5670(2) 0.4781(6) 0.3892(4) 0.0248(17) Uani 1 1 d . . . . .
C7 C 0.6646(3) 0.5905(7) 0.3314(4) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.652283 0.637812 0.287090 0.060 Uiso 1 1 calc R U . . .
H7B H 0.677014 0.518123 0.317331 0.060 Uiso 1 1 calc R U . . .
H7C H 0.687711 0.635111 0.365923 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6396(2) 0.7375(6) 0.4592(4) 0.0258(18) Uani 1 1 d . . . . .
H8A H 0.627409 0.801982 0.425358 0.039 Uiso 1 1 calc R U . . .
H8B H 0.671357 0.733596 0.466142 0.039 Uiso 1 1 calc R U . . .
H8C H 0.633393 0.751176 0.506981 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5567(2) 0.6232(6) 0.4928(4) 0.0278(19) Uani 1 1 d . . . . .
H9A H 0.540115 0.691866 0.469313 0.042 Uiso 1 1 calc R U . . .
H9B H 0.577443 0.646766 0.539407 0.042 Uiso 1 1 calc R U . . .
H9C H 0.536483 0.564352 0.502797 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5253(2) 0.4086(7) 0.3776(4) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.501363 0.450536 0.343195 0.057 Uiso 1 1 calc R U . . .
H10B H 0.518332 0.398304 0.425048 0.057 Uiso 1 1 calc R U . . .
H10C H 0.529175 0.331574 0.356968 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5641(3) 0.1529(7) 0.2162(4) 0.0333(19) Uani 1 1 d . . . . .
H11 H 0.536551 0.200476 0.204142 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5970(3) 0.1940(7) 0.1854(4) 0.0303(19) Uani 1 1 d . . . . .
H12 H 0.588834 0.267415 0.155775 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6296(3) 0.1203(7) 0.1614(4) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.651376 0.172504 0.148321 0.047 Uiso 1 1 calc R U . . .
H13B H 0.614260 0.077019 0.116123 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6539(3) 0.0320(7) 0.2193(4) 0.0309(19) Uani 1 1 d . . . . .
H14A H 0.639222 -0.045114 0.208725 0.037 Uiso 1 1 calc R U . . .
H14B H 0.684180 0.022950 0.214644 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6560(2) 0.0668(6) 0.2984(4) 0.0237(17) Uani 1 1 d . . . . .
H15 H 0.686280 0.071244 0.332117 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6241(2) 0.0385(6) 0.3330(4) 0.0248(17) Uani 1 1 d . . . . .
H16 H 0.635245 0.025971 0.387547 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5828(3) -0.0292(7) 0.2966(4) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.590792 -0.111420 0.289314 0.041 Uiso 1 1 calc R U . . .
H17B H 0.563489 -0.030095 0.330397 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5575(3) 0.0206(8) 0.2230(4) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.525920 0.004628 0.215891 0.054 Uiso 1 1 calc R U . . .
H18B H 0.566807 -0.020111 0.183083 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7082(2) 0.3514(6) 0.5949(3) 0.0170(16) Uani 1 1 d . . . . .
H19A H 0.716300 0.290944 0.563051 0.020 Uiso 1 1 calc R U . . .
H19B H 0.733559 0.364758 0.638330 0.020 Uiso 1 1 calc R U . . .
C20 C 0.6677(2) 0.3126(6) 0.6198(3) 0.0172(16) Uani 1 1 d . . . . .
H20A H 0.665049 0.361098 0.662203 0.021 Uiso 1 1 calc R U . . .
H20B H 0.671061 0.229695 0.636079 0.021 Uiso 1 1 calc R U . . .
C21 C 0.7421(2) 0.5396(6) 0.5200(4) 0.0206(17) Uani 1 1 d . . . . .
H21A H 0.735867 0.617207 0.495809 0.025 Uiso 1 1 calc R U . . .
H21B H 0.765466 0.550883 0.566569 0.025 Uiso 1 1 calc R U . . .
C22 C 0.7596(2) 0.4591(6) 0.4697(4) 0.0234(17) Uani 1 1 d . . . . .
H22A H 0.735046 0.433930 0.427731 0.028 Uiso 1 1 calc R U . . .
H22B H 0.772409 0.388153 0.497631 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7943(2) 0.5194(6) 0.4399(4) 0.0272(18) Uani 1 1 d . . . . .
H23A H 0.804200 0.465805 0.406806 0.041 Uiso 1 1 calc R U . . .
H23B H 0.819304 0.541229 0.481220 0.041 Uiso 1 1 calc R U . . .
H23C H 0.781835 0.590047 0.412555 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6906(2) 0.5926(6) 0.6184(3) 0.0196(17) Uani 1 1 d . . . . .
H24A H 0.692444 0.673047 0.599645 0.024 Uiso 1 1 calc R U . . .
H24B H 0.661690 0.584922 0.628906 0.024 Uiso 1 1 calc R U . . .
C25 C 0.7262(2) 0.5791(6) 0.6914(3) 0.0219(17) Uani 1 1 d . . . . .
H25A H 0.721548 0.504482 0.715207 0.026 Uiso 1 1 calc R U . . .
H25B H 0.755213 0.574938 0.680909 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7264(2) 0.6795(7) 0.7447(4) 0.031(2) Uani 1 1 d . . . . .
H26A H 0.747882 0.663374 0.791920 0.046 Uiso 1 1 calc R U . . .
H26B H 0.697176 0.687363 0.752805 0.046 Uiso 1 1 calc R U . . .
H26C H 0.734183 0.752460 0.723721 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6057(2) 0.1725(6) 0.5199(4) 0.0188(16) Uani 1 1 d . . . . .
H27A H 0.629104 0.141405 0.499182 0.023 Uiso 1 1 calc R U . . .
H27B H 0.607805 0.130409 0.566901 0.023 Uiso 1 1 calc R U . . .
C28 C 0.5614(2) 0.1416(6) 0.4661(4) 0.0226(17) Uani 1 1 d . . . . .
H28A H 0.537971 0.188050 0.478672 0.027 Uiso 1 1 calc R U . . .
H28B H 0.561992 0.162344 0.415152 0.027 Uiso 1 1 calc R U . . .
C29 C 0.5513(2) 0.0109(6) 0.4696(4) 0.0285(19) Uani 1 1 d . . . . .
H29A H 0.524337 -0.007853 0.431360 0.043 Uiso 1 1 calc R U . . .
H29B H 0.547315 -0.007904 0.518391 0.043 Uiso 1 1 calc R U . . .
H29C H 0.575618 -0.035256 0.461229 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5764(2) 0.3649(6) 0.5920(4) 0.0198(17) Uani 1 1 d . . . . .
H30A H 0.585150 0.439392 0.618972 0.024 Uiso 1 1 calc R U . . .
H30B H 0.547974 0.378856 0.555150 0.024 Uiso 1 1 calc R U . . .
C31 C 0.5691(2) 0.2736(6) 0.6473(4) 0.0231(17) Uani 1 1 d . . . . .
H31A H 0.556633 0.201840 0.620009 0.028 Uiso 1 1 calc R U . . .
H31B H 0.597774 0.252650 0.681315 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5385(2) 0.3150(7) 0.6931(4) 0.0291(19) Uani 1 1 d . . . . .
H32A H 0.534381 0.251499 0.725783 0.044 Uiso 1 1 calc R U . . .
H32B H 0.510112 0.336991 0.659921 0.044 Uiso 1 1 calc R U . . .
H32C H 0.551490 0.383002 0.722891 0.044 Uiso 1 1 calc R U . . .


_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
Rh1 Cl1 2.3990(19) . ?
Rh1 C1 2.100(8) . ?
Rh1 C11 2.096(7) . ?
Rh1 C12 2.088(7) . ?
Rh1 C15 2.185(7) . ?
Rh1 C16 2.186(7) . ?
Fe1 Cl1 2.365(2) . ?
Fe1 P1 2.208(2) . ?
Fe1 P2 2.230(2) . ?
Fe1 C2 2.158(7) . ?
Fe1 C3 2.093(7) . ?
Fe1 C4 2.079(7) . ?
Fe1 C5 2.068(7) . ?
Fe1 C6 2.120(7) . ?
P1 C19 1.831(7) . ?
P1 C21 1.841(7) . ?
P1 C24 1.857(6) . ?
P2 C20 1.861(6) . ?
P2 C27 1.846(7) . ?
P2 C30 1.841(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.489(10) . ?
C2 C3 1.427(10) . ?
C2 C6 1.420(10) . ?
C3 C4 1.431(9) . ?
C3 C7 1.499(10) . ?
C4 C5 1.418(10) . ?
C4 C8 1.503(9) . ?
C5 C6 1.447(9) . ?
C5 C9 1.507(9) . ?
C6 C10 1.504(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.399(10) . ?
C11 C18 1.533(11) . ?
C12 H12 1.0000 . ?
C12 C13 1.491(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.530(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(9) . ?
C15 H15 1.0000 . ?
C15 C16 1.374(10) . ?
C16 H16 1.0000 . ?
C16 C17 1.516(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.510(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.543(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.533(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.533(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.530(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.529(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.528(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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 Rh1 Cl1 88.9(2) . . ?
C1 Rh1 C15 159.7(3) . . ?
C1 Rh1 C16 163.5(3) . . ?
C11 Rh1 Cl1 167.0(2) . . ?
C11 Rh1 C1 92.5(3) . . ?
C11 Rh1 C15 91.5(3) . . ?
C11 Rh1 C16 82.0(3) . . ?
C12 Rh1 Cl1 154.0(2) . . ?
C12 Rh1 C1 87.9(3) . . ?
C12 Rh1 C11 39.1(3) . . ?
C12 Rh1 C15 82.7(3) . . ?
C12 Rh1 C16 97.2(3) . . ?
C15 Rh1 Cl1 91.72(19) . . ?
C15 Rh1 C16 36.6(3) . . ?
C16 Rh1 Cl1 93.15(19) . . ?
P1 Fe1 Cl1 91.36(7) . . ?
P1 Fe1 P2 84.42(8) . . ?
P2 Fe1 Cl1 88.39(8) . . ?
C2 Fe1 Cl1 84.98(19) . . ?
C2 Fe1 P1 145.3(2) . . ?
C2 Fe1 P2 129.8(2) . . ?
C3 Fe1 Cl1 96.0(2) . . ?
C3 Fe1 P1 107.5(2) . . ?
C3 Fe1 P2 167.2(2) . . ?
C3 Fe1 C2 39.2(3) . . ?
C3 Fe1 C6 66.5(3) . . ?
C4 Fe1 Cl1 135.03(19) . . ?
C4 Fe1 P1 94.1(2) . . ?
C4 Fe1 P2 136.6(2) . . ?
C4 Fe1 C2 65.9(3) . . ?
C4 Fe1 C3 40.1(3) . . ?
C4 Fe1 C6 66.9(3) . . ?
C5 Fe1 Cl1 150.07(19) . . ?
C5 Fe1 P1 116.9(2) . . ?
C5 Fe1 P2 103.2(2) . . ?
C5 Fe1 C2 66.3(3) . . ?
C5 Fe1 C3 67.5(3) . . ?
C5 Fe1 C4 40.0(3) . . ?
C5 Fe1 C6 40.4(3) . . ?
C6 Fe1 Cl1 110.8(2) . . ?
C6 Fe1 P1 157.3(2) . . ?
C6 Fe1 P2 100.6(2) . . ?
C6 Fe1 C2 38.8(3) . . ?
Fe1 Cl1 Rh1 108.36(7) . . ?
C19 P1 Fe1 106.3(2) . . ?
C19 P1 C21 105.5(3) . . ?
C19 P1 C24 101.9(3) . . ?
C21 P1 Fe1 121.9(2) . . ?
C21 P1 C24 100.1(3) . . ?
C24 P1 Fe1 119.0(2) . . ?
C20 P2 Fe1 109.3(2) . . ?
C27 P2 Fe1 120.1(2) . . ?
C27 P2 C20 99.1(3) . . ?
C30 P2 Fe1 121.8(2) . . ?
C30 P2 C20 101.2(3) . . ?
C30 P2 C27 101.7(3) . . ?
Rh1 C1 H1A 107.8 . . ?
Rh1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
C2 C1 Rh1 118.2(5) . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
C1 C2 Fe1 129.3(5) . . ?
C3 C2 Fe1 68.0(4) . . ?
C3 C2 C1 125.7(7) . . ?
C6 C2 Fe1 69.2(4) . . ?
C6 C2 C1 125.8(7) . . ?
C6 C2 C3 108.5(6) . . ?
C2 C3 Fe1 72.9(4) . . ?
C2 C3 C4 107.6(7) . . ?
C2 C3 C7 125.7(7) . . ?
C4 C3 Fe1 69.4(4) . . ?
C4 C3 C7 126.1(7) . . ?
C7 C3 Fe1 129.4(5) . . ?
C3 C4 Fe1 70.5(4) . . ?
C3 C4 C8 125.7(7) . . ?
C5 C4 Fe1 69.6(4) . . ?
C5 C4 C3 108.4(6) . . ?
C5 C4 C8 125.2(6) . . ?
C8 C4 Fe1 133.4(5) . . ?
C4 C5 Fe1 70.4(4) . . ?
C4 C5 C6 107.8(6) . . ?
C4 C5 C9 124.6(6) . . ?
C6 C5 Fe1 71.7(4) . . ?
C6 C5 C9 126.5(7) . . ?
C9 C5 Fe1 132.9(5) . . ?
C2 C6 Fe1 72.1(4) . . ?
C2 C6 C5 107.5(6) . . ?
C2 C6 C10 125.3(6) . . ?
C5 C6 Fe1 67.9(4) . . ?
C5 C6 C10 126.6(7) . . ?
C10 C6 Fe1 132.0(5) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Rh1 C11 H11 115.1 . . ?
C12 C11 Rh1 70.1(4) . . ?
C12 C11 H11 115.1 . . ?
C12 C11 C18 119.8(7) . . ?
C18 C11 Rh1 114.0(5) . . ?
C18 C11 H11 115.1 . . ?
Rh1 C12 H12 113.6 . . ?
C11 C12 Rh1 70.8(4) . . ?
C11 C12 H12 113.6 . . ?
C11 C12 C13 125.9(8) . . ?
C13 C12 Rh1 111.4(5) . . ?
C13 C12 H12 113.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C12 C13 C14 114.5(6) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.8(6) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
Rh1 C15 H15 114.5 . . ?
C14 C15 Rh1 110.3(5) . . ?
C14 C15 H15 114.5 . . ?
C16 C15 Rh1 71.7(4) . . ?
C16 C15 C14 123.6(7) . . ?
C16 C15 H15 114.5 . . ?
Rh1 C16 H16 114.5 . . ?
C15 C16 Rh1 71.7(4) . . ?
C15 C16 H16 114.5 . . ?
C15 C16 C17 124.1(6) . . ?
C17 C16 Rh1 109.7(5) . . ?
C17 C16 H16 114.5 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.7(7) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C11 C18 H18A 108.9 . . ?
C11 C18 H18B 108.9 . . ?
C17 C18 C11 113.4(7) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
P1 C19 H19A 110.6 . . ?
P1 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 P1 105.7(4) . . ?
C20 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
P2 C20 H20A 109.7 . . ?
P2 C20 H20B 109.7 . . ?
C19 C20 P2 109.9(4) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
P1 C21 H21A 108.4 . . ?
P1 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 P1 115.4(5) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.8(6) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 108.1 . . ?
P1 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 P1 116.7(5) . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.7(6) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27A 107.9 . . ?
P2 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 P2 117.6(5) . . ?
C28 C27 H27A 107.9 . . ?
C28 C27 H27B 107.9 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.2(6) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 108.1 . . ?
P2 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C31 C30 P2 116.7(5) . . ?
C31 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.8(6) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 C1 C2 Fe1 9.5(11) . . . . ?
Rh1 C1 C2 C3 99.0(8) . . . . ?
Rh1 C1 C2 C6 -81.8(9) . . . . ?
Rh1 C11 C12 C13 103.0(7) . . . . ?
Rh1 C11 C18 C17 12.6(9) . . . . ?
Rh1 C12 C13 C14 30.6(9) . . . . ?
Rh1 C15 C16 C17 101.8(7) . . . . ?
Rh1 C16 C17 C18 29.0(8) . . . . ?
Fe1 P1 C19 C20 -53.6(4) . . . . ?
Fe1 P1 C21 C22 -57.8(6) . . . . ?
Fe1 P1 C24 C25 155.0(4) . . . . ?
Fe1 P2 C20 C19 -18.3(5) . . . . ?
Fe1 P2 C27 C28 -71.8(6) . . . . ?
Fe1 P2 C30 C31 178.5(4) . . . . ?
Fe1 C2 C3 C4 -61.1(4) . . . . ?
Fe1 C2 C3 C7 126.6(7) . . . . ?
Fe1 C2 C6 C5 58.8(4) . . . . ?
Fe1 C2 C6 C10 -129.3(7) . . . . ?
Fe1 C3 C4 C5 -59.4(5) . . . . ?
Fe1 C3 C4 C8 130.0(7) . . . . ?
Fe1 C4 C5 C6 -62.4(5) . . . . ?
Fe1 C4 C5 C9 129.2(7) . . . . ?
Fe1 C5 C6 C2 -61.5(5) . . . . ?
Fe1 C5 C6 C10 126.7(7) . . . . ?
P1 C19 C20 P2 44.2(5) . . . . ?
P1 C21 C22 C23 167.7(5) . . . . ?
P1 C24 C25 C26 171.0(5) . . . . ?
P2 C27 C28 C29 -164.5(5) . . . . ?
P2 C30 C31 C32 173.4(5) . . . . ?
C1 C2 C3 Fe1 -123.4(7) . . . . ?
C1 C2 C3 C4 175.5(6) . . . . ?
C1 C2 C3 C7 3.2(11) . . . . ?
C1 C2 C6 Fe1 124.1(7) . . . . ?
C1 C2 C6 C5 -177.0(6) . . . . ?
C1 C2 C6 C10 -5.1(11) . . . . ?
C2 C3 C4 Fe1 63.3(5) . . . . ?
C2 C3 C4 C5 3.8(8) . . . . ?
C2 C3 C4 C8 -166.7(6) . . . . ?
C3 C2 C6 Fe1 -56.5(5) . . . . ?
C3 C2 C6 C5 2.3(8) . . . . ?
C3 C2 C6 C10 174.2(6) . . . . ?
C3 C4 C5 Fe1 60.0(5) . . . . ?
C3 C4 C5 C6 -2.4(8) . . . . ?
C3 C4 C5 C9 -170.8(6) . . . . ?
C4 C5 C6 Fe1 61.6(5) . . . . ?
C4 C5 C6 C2 0.1(7) . . . . ?
C4 C5 C6 C10 -171.7(7) . . . . ?
C6 C2 C3 Fe1 57.3(5) . . . . ?
C6 C2 C3 C4 -3.8(8) . . . . ?
C6 C2 C3 C7 -176.1(6) . . . . ?
C7 C3 C4 Fe1 -124.4(7) . . . . ?
C7 C3 C4 C5 176.1(6) . . . . ?
C7 C3 C4 C8 5.5(11) . . . . ?
C8 C4 C5 Fe1 -129.4(6) . . . . ?
C8 C4 C5 C6 168.2(6) . . . . ?
C8 C4 C5 C9 -0.1(10) . . . . ?
C9 C5 C6 Fe1 -130.3(7) . . . . ?
C9 C5 C6 C2 168.1(6) . . . . ?
C9 C5 C6 C10 -3.6(11) . . . . ?
C11 C12 C13 C14 -50.6(10) . . . . ?
C12 C11 C18 C17 92.6(9) . . . . ?
C12 C13 C14 C15 -24.7(10) . . . . ?
C13 C14 C15 Rh1 6.9(8) . . . . ?
C13 C14 C15 C16 87.9(9) . . . . ?
C14 C15 C16 Rh1 -102.6(6) . . . . ?
C14 C15 C16 C17 -0.8(11) . . . . ?
C15 C16 C17 C18 -51.7(10) . . . . ?
C16 C17 C18 C11 -27.8(10) . . . . ?
C18 C11 C12 Rh1 -107.0(7) . . . . ?
C18 C11 C12 C13 -4.0(11) . . . . ?
C19 P1 C21 C22 63.1(5) . . . . ?
C19 P1 C24 C25 38.6(6) . . . . ?
C20 P2 C27 C28 169.6(5) . . . . ?
C20 P2 C30 C31 -60.2(6) . . . . ?
C21 P1 C19 C20 175.8(4) . . . . ?
C21 P1 C24 C25 -69.7(6) . . . . ?
C24 P1 C19 C20 71.7(5) . . . . ?
C24 P1 C21 C22 168.5(5) . . . . ?
C27 P2 C20 C19 108.2(5) . . . . ?
C27 P2 C30 C31 41.6(6) . . . . ?
C30 P2 C20 C19 -147.9(5) . . . . ?
C30 P2 C27 C28 66.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.69686
2 0.30314
####################################################################### 
# 
# 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_Complex_4
_database_code_depnum_ccdc_archive 'CCDC 2380941'
loop_
_audit_author_name
_audit_author_address
'Paul D. Boyle'
;Western University
Canada
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H58 Cl Fe Ir P2'
_chemical_formula_sum            'C32 H58 Cl Fe Ir P2'
_chemical_formula_weight         788.22
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.472(13)
_cell_length_b                   11.404(4)
_cell_length_c                   18.851(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.854(10)
_cell_angle_gamma                90
_cell_volume                     6508(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.263
_exptl_absorpt_coefficient_mu    4.732
_exptl_absorpt_correction_T_max  0.6591
_exptl_absorpt_correction_T_min  0.4085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            152914
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.144
_diffrn_reflns_theta_min         1.345
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12715
_reflns_number_total             16668
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         16668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+3.1576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C15(H15), C16(H16)
1.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B),
  C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B)
1.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.38465(2) 0.22249(2) 0.70042(2) 0.01576(2) Uani 1 1 d . . . . .
Fe1 Fe 0.36918(2) 0.44936(2) 0.54240(2) 0.01232(5) Uani 1 1 d . . . . .
Cl1 Cl 0.33652(2) 0.29006(4) 0.58771(2) 0.01567(8) Uani 1 1 d . . . . .
P1 P 0.30760(2) 0.48720(4) 0.45657(3) 0.01207(9) Uani 1 1 d . . . . .
P2 P 0.38312(2) 0.32862(4) 0.45835(3) 0.01286(9) Uani 1 1 d . . . . .
C1 C 0.41095(11) 0.3921(2) 0.71890(12) 0.0346(7) Uani 1 1 d . . . . .
H1A H 0.397558 0.430487 0.754693 0.042 Uiso 1 1 calc R U . . .
H1B H 0.442938 0.384230 0.743316 0.042 Uiso 1 1 calc R U . . .
C2 C 0.40603(9) 0.47407(18) 0.65542(11) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.37193(8) 0.56011(18) 0.63198(11) 0.0212(4) Uani 1 1 d . . . . .
C4 C 0.38106(7) 0.62440(16) 0.57300(11) 0.0168(4) Uani 1 1 d . . . . .
C5 C 0.41861(7) 0.57403(17) 0.55652(11) 0.0170(4) Uani 1 1 d . . . . .
C6 C 0.43417(8) 0.48017(18) 0.60837(12) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.33702(10) 0.5874(2) 0.66972(14) 0.0342(6) Uani 1 1 d . . . . .
H7A H 0.349805 0.634609 0.713846 0.051 Uiso 1 1 calc R U . . .
H7B H 0.325296 0.514169 0.683978 0.051 Uiso 1 1 calc R U . . .
H7C H 0.313080 0.631404 0.636067 0.051 Uiso 1 1 calc R U . . .
C8 C 0.35958(8) 0.73784(17) 0.54182(13) 0.0229(4) Uani 1 1 d . . . . .
H8A H 0.372533 0.802438 0.574981 0.034 Uiso 1 1 calc R U . . .
H8B H 0.327800 0.733630 0.536885 0.034 Uiso 1 1 calc R U . . .
H8C H 0.364397 0.751416 0.493272 0.034 Uiso 1 1 calc R U . . .
C9 C 0.44236(8) 0.6257(2) 0.50498(13) 0.0232(4) Uani 1 1 d . . . . .
H9A H 0.458555 0.695848 0.527444 0.035 Uiso 1 1 calc R U . . .
H9B H 0.420895 0.647133 0.458494 0.035 Uiso 1 1 calc R U . . .
H9C H 0.463169 0.568021 0.495304 0.035 Uiso 1 1 calc R U . . .
C10 C 0.47602(8) 0.4110(2) 0.61884(16) 0.0325(6) Uani 1 1 d . . . . .
H10A H 0.500578 0.453716 0.651931 0.049 Uiso 1 1 calc R U . . .
H10B H 0.482098 0.399582 0.571019 0.049 Uiso 1 1 calc R U . . .
H10C H 0.472709 0.334486 0.640418 0.049 Uiso 1 1 calc R U . . .
C11 C 0.43665(8) 0.1491(2) 0.78271(12) 0.0254(5) Uani 1 1 d . . . . .
H11 H 0.464889 0.194546 0.794086 0.030 Uiso 1 1 calc R U . . .
C12 C 0.40401(8) 0.19561(19) 0.81362(11) 0.0231(4) Uani 1 1 d . . . . .
H12 H 0.413396 0.268978 0.842743 0.028 Uiso 1 1 calc R U . . .
C13 C 0.37098(9) 0.1237(2) 0.83994(12) 0.0278(5) Uani 1 1 d . . . . .
H13A H 0.349523 0.177141 0.853056 0.033 Uiso 1 1 calc R U . . .
H13B H 0.386679 0.080573 0.885073 0.033 Uiso 1 1 calc R U . . .
C14 C 0.34572(9) 0.0353(2) 0.78186(13) 0.0245(5) Uani 1 1 d . . . . .
H14A H 0.360496 -0.041979 0.791492 0.029 Uiso 1 1 calc R U . . .
H14B H 0.315362 0.026171 0.786751 0.029 Uiso 1 1 calc R U . . .
C15 C 0.34329(7) 0.07327(17) 0.70323(12) 0.0186(4) Uani 1 1 d . . . . .
H15 H 0.312618 0.079697 0.669963 0.022 Uiso 1 1 calc R U . . .
C16 C 0.37507(7) 0.04180(17) 0.66765(11) 0.0187(4) Uani 1 1 d . . . . .
H16 H 0.363108 0.029841 0.613275 0.022 Uiso 1 1 calc R U . . .
C17 C 0.41569(9) -0.0315(2) 0.70291(13) 0.0257(5) Uani 1 1 d . . . . .
H17A H 0.434997 -0.034003 0.669363 0.031 Uiso 1 1 calc R U . . .
H17B H 0.406353 -0.112784 0.709363 0.031 Uiso 1 1 calc R U . . .
C18 C 0.44193(9) 0.0162(2) 0.77734(14) 0.0294(5) Uani 1 1 d . . . . .
H18A H 0.473572 -0.002719 0.785123 0.035 Uiso 1 1 calc R U . . .
H18B H 0.431838 -0.022528 0.816852 0.035 Uiso 1 1 calc R U . . .
C19 C 0.29167(7) 0.35020(16) 0.40514(10) 0.0145(3) Uani 1 1 d . . . . .
H19A H 0.283862 0.289563 0.437004 0.017 Uiso 1 1 calc R U . . .
H19B H 0.265957 0.363176 0.361931 0.017 Uiso 1 1 calc R U . . .
C20 C 0.33206(7) 0.31211(17) 0.38034(11) 0.0151(3) Uani 1 1 d . . . . .
H20A H 0.334470 0.360916 0.338178 0.018 Uiso 1 1 calc R U . . .
H20B H 0.328675 0.229285 0.364020 0.018 Uiso 1 1 calc R U . . .
C21 C 0.25750(7) 0.53898(17) 0.47910(12) 0.0175(4) Uani 1 1 d . . . . .
H21A H 0.263599 0.617094 0.502601 0.021 Uiso 1 1 calc R U . . .
H21B H 0.233782 0.548783 0.432617 0.021 Uiso 1 1 calc R U . . .
C22 C 0.24070(7) 0.45820(18) 0.53017(12) 0.0191(4) Uani 1 1 d . . . . .
H22A H 0.227603 0.387075 0.502642 0.023 Uiso 1 1 calc R U . . .
H22B H 0.265865 0.433352 0.571621 0.023 Uiso 1 1 calc R U . . .
C23 C 0.20626(8) 0.5184(2) 0.56064(13) 0.0242(4) Uani 1 1 d . . . . .
H23A H 0.196711 0.464641 0.593841 0.036 Uiso 1 1 calc R U . . .
H23B H 0.180786 0.540359 0.519833 0.036 Uiso 1 1 calc R U . . .
H23C H 0.219109 0.588908 0.587873 0.036 Uiso 1 1 calc R U . . .
C24 C 0.30933(7) 0.59127(17) 0.38197(10) 0.0153(3) Uani 1 1 d . . . . .
H24A H 0.307685 0.671835 0.400612 0.018 Uiso 1 1 calc R U . . .
H24B H 0.338391 0.583187 0.371647 0.018 Uiso 1 1 calc R U . . .
C25 C 0.27341(7) 0.57852(19) 0.30902(11) 0.0194(4) Uani 1 1 d . . . . .
H25A H 0.277888 0.503772 0.285331 0.023 Uiso 1 1 calc R U . . .
H25B H 0.244217 0.574883 0.319248 0.023 Uiso 1 1 calc R U . . .
C26 C 0.27339(9) 0.6791(2) 0.25587(12) 0.0263(5) Uani 1 1 d . . . . .
H26A H 0.251315 0.663814 0.208923 0.039 Uiso 1 1 calc R U . . .
H26B H 0.302677 0.685672 0.247435 0.039 Uiso 1 1 calc R U . . .
H26C H 0.266179 0.752430 0.277050 0.039 Uiso 1 1 calc R U . . .
C27 C 0.39480(7) 0.17199(17) 0.48029(11) 0.0161(4) Uani 1 1 d . . . . .
H27A H 0.371019 0.140663 0.500112 0.019 Uiso 1 1 calc R U . . .
H27B H 0.393024 0.130028 0.433594 0.019 Uiso 1 1 calc R U . . .
C28 C 0.43909(7) 0.14171(18) 0.53487(12) 0.0196(4) Uani 1 1 d . . . . .
H28A H 0.462840 0.187975 0.522901 0.023 Uiso 1 1 calc R U . . .
H28B H 0.438234 0.162953 0.585384 0.023 Uiso 1 1 calc R U . . .
C29 C 0.44932(8) 0.0112(2) 0.53213(13) 0.0246(4) Uani 1 1 d . . . . .
H29A H 0.476322 -0.007344 0.570825 0.037 Uiso 1 1 calc R U . . .
H29B H 0.453520 -0.008062 0.483836 0.037 Uiso 1 1 calc R U . . .
H29C H 0.424679 -0.034739 0.539972 0.037 Uiso 1 1 calc R U . . .
C30 C 0.42424(7) 0.36472(17) 0.40838(11) 0.0171(4) Uani 1 1 d . . . . .
H30A H 0.415067 0.438531 0.380800 0.021 Uiso 1 1 calc R U . . .
H30B H 0.452876 0.379786 0.445103 0.021 Uiso 1 1 calc R U . . .
C31 C 0.43149(8) 0.27180(18) 0.35421(12) 0.0199(4) Uani 1 1 d . . . . .
H31A H 0.444383 0.200888 0.382212 0.024 Uiso 1 1 calc R U . . .
H31B H 0.402522 0.249670 0.320639 0.024 Uiso 1 1 calc R U . . .
C32 C 0.46169(8) 0.3125(2) 0.30834(13) 0.0231(4) Uani 1 1 d . . . . .
H32A H 0.464021 0.250656 0.273521 0.035 Uiso 1 1 calc R U . . .
H32B H 0.491071 0.329682 0.340943 0.035 Uiso 1 1 calc R U . . .
H32C H 0.449434 0.383498 0.281020 0.035 Uiso 1 1 calc R U . . .


_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 Cl1 2.3758(8) . ?
Ir1 C1 2.095(2) . ?
Ir1 C11 2.097(2) . ?
Ir1 C12 2.076(2) . ?
Ir1 C15 2.152(2) . ?
Ir1 C16 2.149(2) . ?
Fe1 Cl1 2.3592(8) . ?
Fe1 P1 2.2014(9) . ?
Fe1 P2 2.2314(8) . ?
Fe1 C2 2.148(2) . ?
Fe1 C3 2.091(2) . ?
Fe1 C4 2.083(2) . ?
Fe1 C5 2.070(2) . ?
Fe1 C6 2.113(2) . ?
P1 C19 1.835(2) . ?
P1 C21 1.839(2) . ?
P1 C24 1.852(2) . ?
P2 C20 1.868(2) . ?
P2 C27 1.848(2) . ?
P2 C30 1.843(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.493(3) . ?
C2 C3 1.432(3) . ?
C2 C6 1.416(4) . ?
C3 C4 1.425(3) . ?
C3 C7 1.496(3) . ?
C4 C5 1.423(3) . ?
C4 C8 1.503(3) . ?
C5 C6 1.442(3) . ?
C5 C9 1.499(3) . ?
C6 C10 1.502(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.415(4) . ?
C11 C18 1.531(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.510(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.540(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.395(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.520(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.532(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.530(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.523(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.529(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.526(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.531(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.522(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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 Ir1 Cl1 88.61(7) . . ?
C1 Ir1 C11 92.99(10) . . ?
C1 Ir1 C15 160.07(11) . . ?
C1 Ir1 C16 162.01(11) . . ?
C11 Ir1 Cl1 165.71(7) . . ?
C11 Ir1 C15 91.23(9) . . ?
C11 Ir1 C16 81.37(9) . . ?
C12 Ir1 Cl1 154.65(7) . . ?
C12 Ir1 C1 88.49(9) . . ?
C12 Ir1 C11 39.64(10) . . ?
C12 Ir1 C15 82.39(9) . . ?
C12 Ir1 C16 97.63(8) . . ?
C15 Ir1 Cl1 92.08(6) . . ?
C16 Ir1 Cl1 92.79(6) . . ?
C16 Ir1 C15 37.85(8) . . ?
P1 Fe1 Cl1 91.95(3) . . ?
P1 Fe1 P2 84.46(3) . . ?
P2 Fe1 Cl1 88.37(3) . . ?
C2 Fe1 Cl1 84.98(6) . . ?
C2 Fe1 P1 146.27(7) . . ?
C2 Fe1 P2 128.87(7) . . ?
C3 Fe1 Cl1 95.67(6) . . ?
C3 Fe1 P1 108.00(7) . . ?
C3 Fe1 P2 166.70(7) . . ?
C3 Fe1 C2 39.46(9) . . ?
C3 Fe1 C6 66.70(10) . . ?
C4 Fe1 Cl1 134.48(6) . . ?
C4 Fe1 P1 94.07(6) . . ?
C4 Fe1 P2 137.11(6) . . ?
C4 Fe1 C2 65.93(8) . . ?
C4 Fe1 C3 39.92(8) . . ?
C4 Fe1 C6 66.80(8) . . ?
C5 Fe1 Cl1 150.30(6) . . ?
C5 Fe1 P1 116.08(6) . . ?
C5 Fe1 P2 103.20(7) . . ?
C5 Fe1 C2 66.37(8) . . ?
C5 Fe1 C3 67.52(9) . . ?
C5 Fe1 C4 40.06(9) . . ?
C5 Fe1 C6 40.31(8) . . ?
C6 Fe1 Cl1 111.25(6) . . ?
C6 Fe1 P1 156.39(6) . . ?
C6 Fe1 P2 100.02(7) . . ?
C6 Fe1 C2 38.81(10) . . ?
Fe1 Cl1 Ir1 109.82(3) . . ?
C19 P1 Fe1 106.26(7) . . ?
C19 P1 C21 105.53(10) . . ?
C19 P1 C24 101.82(9) . . ?
C21 P1 Fe1 122.10(8) . . ?
C21 P1 C24 100.05(9) . . ?
C24 P1 Fe1 118.76(7) . . ?
C20 P2 Fe1 109.11(7) . . ?
C27 P2 Fe1 120.21(7) . . ?
C27 P2 C20 98.89(9) . . ?
C30 P2 Fe1 121.79(7) . . ?
C30 P2 C20 101.15(10) . . ?
C30 P2 C27 101.88(9) . . ?
Ir1 C1 H1A 107.4 . . ?
Ir1 C1 H1B 107.4 . . ?
H1A C1 H1B 106.9 . . ?
C2 C1 Ir1 119.67(15) . . ?
C2 C1 H1A 107.4 . . ?
C2 C1 H1B 107.4 . . ?
C1 C2 Fe1 128.51(15) . . ?
C3 C2 Fe1 68.14(11) . . ?
C3 C2 C1 125.5(2) . . ?
C6 C2 Fe1 69.25(12) . . ?
C6 C2 C1 126.0(2) . . ?
C6 C2 C3 108.50(18) . . ?
C2 C3 Fe1 72.40(12) . . ?
C2 C3 C7 125.6(2) . . ?
C4 C3 Fe1 69.72(11) . . ?
C4 C3 C2 107.4(2) . . ?
C4 C3 C7 126.5(2) . . ?
C7 C3 Fe1 129.49(16) . . ?
C3 C4 Fe1 70.36(11) . . ?
C3 C4 C8 125.7(2) . . ?
C5 C4 Fe1 69.49(11) . . ?
C5 C4 C3 108.62(19) . . ?
C5 C4 C8 125.02(19) . . ?
C8 C4 Fe1 133.55(15) . . ?
C4 C5 Fe1 70.45(12) . . ?
C4 C5 C6 107.47(19) . . ?
C4 C5 C9 125.02(19) . . ?
C6 C5 Fe1 71.43(12) . . ?
C6 C5 C9 126.4(2) . . ?
C9 C5 Fe1 132.62(15) . . ?
C2 C6 Fe1 71.93(13) . . ?
C2 C6 C5 107.8(2) . . ?
C2 C6 C10 124.6(2) . . ?
C5 C6 Fe1 68.26(12) . . ?
C5 C6 C10 127.0(2) . . ?
C10 C6 Fe1 131.57(16) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Ir1 C11 H11 114.9 . . ?
C12 C11 Ir1 69.37(13) . . ?
C12 C11 H11 114.9 . . ?
C12 C11 C18 120.1(2) . . ?
C18 C11 Ir1 115.02(15) . . ?
C18 C11 H11 114.9 . . ?
Ir1 C12 H12 113.6 . . ?
C11 C12 Ir1 70.99(13) . . ?
C11 C12 H12 113.6 . . ?
C11 C12 C13 125.0(2) . . ?
C13 C12 Ir1 112.51(16) . . ?
C13 C12 H12 113.6 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C12 C13 C14 112.96(19) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.58(18) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
Ir1 C15 H15 114.4 . . ?
C14 C15 Ir1 112.22(15) . . ?
C14 C15 H15 114.4 . . ?
C16 C15 Ir1 70.95(12) . . ?
C16 C15 C14 122.8(2) . . ?
C16 C15 H15 114.4 . . ?
Ir1 C16 H16 114.2 . . ?
C15 C16 Ir1 71.20(12) . . ?
C15 C16 H16 114.2 . . ?
C15 C16 C17 123.98(19) . . ?
C17 C16 Ir1 111.49(15) . . ?
C17 C16 H16 114.2 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18 112.74(19) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C11 C18 H18A 109.2 . . ?
C11 C18 H18B 109.2 . . ?
C17 C18 C11 111.94(19) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
P1 C19 H19A 110.6 . . ?
P1 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 P1 105.84(13) . . ?
C20 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
P2 C20 H20A 109.7 . . ?
P2 C20 H20B 109.7 . . ?
C19 C20 P2 109.77(13) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
P1 C21 H21A 108.6 . . ?
P1 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 P1 114.73(14) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.77(17) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 108.1 . . ?
P1 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 P1 116.99(14) . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.78(18) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27A 108.0 . . ?
P2 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 P2 117.26(14) . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.06(18) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 108.3 . . ?
P2 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 P2 116.07(14) . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.43(18) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19A Cl1 0.99 2.87 3.414(2) 115.3 . yes
C22 H22B Cl1 0.99 2.71 3.487(3) 135.8 . yes
C27 H27A Cl1 0.99 2.79 3.363(2) 117.4 . yes

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
Ir1 C1 C2 Fe1 6.2(4) . . . . ?
Ir1 C1 C2 C3 95.2(3) . . . . ?
Ir1 C1 C2 C6 -84.9(3) . . . . ?
Ir1 C11 C12 C13 104.7(2) . . . . ?
Ir1 C11 C18 C17 14.1(3) . . . . ?
Ir1 C12 C13 C14 30.5(3) . . . . ?
Ir1 C15 C16 C17 103.7(2) . . . . ?
Ir1 C16 C17 C18 29.3(2) . . . . ?
Fe1 P1 C19 C20 -53.85(13) . . . . ?
Fe1 P1 C21 C22 -57.19(18) . . . . ?
Fe1 P1 C24 C25 155.27(14) . . . . ?
Fe1 P2 C20 C19 -18.58(15) . . . . ?
Fe1 P2 C27 C28 -71.09(17) . . . . ?
Fe1 P2 C30 C31 177.99(13) . . . . ?
Fe1 C2 C3 C4 -61.27(13) . . . . ?
Fe1 C2 C3 C7 126.4(2) . . . . ?
Fe1 C2 C6 C5 59.05(14) . . . . ?
Fe1 C2 C6 C10 -128.5(2) . . . . ?
Fe1 C3 C4 C5 -59.15(14) . . . . ?
Fe1 C3 C4 C8 130.1(2) . . . . ?
Fe1 C4 C5 C6 -62.22(13) . . . . ?
Fe1 C4 C5 C9 128.9(2) . . . . ?
Fe1 C5 C6 C2 -61.38(15) . . . . ?
Fe1 C5 C6 C10 126.4(2) . . . . ?
P1 C19 C20 P2 44.45(15) . . . . ?
P1 C21 C22 C23 166.72(16) . . . . ?
P1 C24 C25 C26 171.05(16) . . . . ?
P2 C27 C28 C29 -164.99(15) . . . . ?
P2 C30 C31 C32 173.25(16) . . . . ?
C1 C2 C3 Fe1 -122.5(2) . . . . ?
C1 C2 C3 C4 176.19(19) . . . . ?
C1 C2 C3 C7 3.9(3) . . . . ?
C1 C2 C6 Fe1 123.2(2) . . . . ?
C1 C2 C6 C5 -177.74(19) . . . . ?
C1 C2 C6 C10 -5.3(3) . . . . ?
C2 C3 C4 Fe1 63.01(14) . . . . ?
C2 C3 C4 C5 3.9(2) . . . . ?
C2 C3 C4 C8 -166.87(19) . . . . ?
C3 C2 C6 Fe1 -56.87(14) . . . . ?
C3 C2 C6 C5 2.2(2) . . . . ?
C3 C2 C6 C10 174.60(19) . . . . ?
C3 C4 C5 Fe1 59.69(14) . . . . ?
C3 C4 C5 C6 -2.5(2) . . . . ?
C3 C4 C5 C9 -171.37(19) . . . . ?
C4 C5 C6 Fe1 61.59(14) . . . . ?
C4 C5 C6 C2 0.2(2) . . . . ?
C4 C5 C6 C10 -172.0(2) . . . . ?
C6 C2 C3 Fe1 57.54(14) . . . . ?
C6 C2 C3 C4 -3.7(2) . . . . ?
C6 C2 C3 C7 -176.1(2) . . . . ?
C7 C3 C4 Fe1 -124.8(2) . . . . ?
C7 C3 C4 C5 176.1(2) . . . . ?
C7 C3 C4 C8 5.4(3) . . . . ?
C8 C4 C5 Fe1 -129.5(2) . . . . ?
C8 C4 C5 C6 168.27(19) . . . . ?
C8 C4 C5 C9 -0.6(3) . . . . ?
C9 C5 C6 Fe1 -129.8(2) . . . . ?
C9 C5 C6 C2 168.85(19) . . . . ?
C9 C5 C6 C10 -3.3(3) . . . . ?
C11 C12 C13 C14 -51.5(3) . . . . ?
C12 C11 C18 C17 93.9(3) . . . . ?
C12 C13 C14 C15 -25.6(3) . . . . ?
C13 C14 C15 Ir1 9.2(3) . . . . ?
C13 C14 C15 C16 90.2(3) . . . . ?
C14 C15 C16 Ir1 -104.7(2) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 -51.9(3) . . . . ?
C16 C17 C18 C11 -28.3(3) . . . . ?
C18 C11 C12 Ir1 -107.7(2) . . . . ?
C18 C11 C12 C13 -3.0(3) . . . . ?
C19 P1 C21 C22 63.97(17) . . . . ?
C19 P1 C24 C25 39.09(18) . . . . ?
C20 P2 C27 C28 170.58(16) . . . . ?
C20 P2 C30 C31 -61.03(17) . . . . ?
C21 P1 C19 C20 175.19(13) . . . . ?
C21 P1 C24 C25 -69.26(18) . . . . ?
C24 P1 C19 C20 71.12(14) . . . . ?
C24 P1 C21 C22 169.34(16) . . . . ?
C27 P2 C20 C19 107.81(14) . . . . ?
C27 P2 C30 C31 40.65(18) . . . . ?
C30 P2 C20 C19 -148.12(14) . . . . ?
C30 P2 C27 C28 67.11(17) . . . . ?

