#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:30:12 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134132
loop_
_publ_author_name
'Durfy, Connor S.'
'Huang, Michelle'
'Zurakowski, Joseph A.'
'Boyle, Paul D.'
'Drover, Marcus W.'
_publ_section_title
;
 Ring strain governs transmetalation behaviour at a tucked-in iron
 complex.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3323
_journal_page_last               3326
_journal_paper_doi               10.1039/d4cc06176d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C50 H70 Cl Fe Ir P4'
_chemical_formula_sum            'C50 H70 Cl Fe Ir P4'
_chemical_formula_weight         1078.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-08-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.275(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.555(4)
_cell_length_b                   24.575(7)
_cell_length_c                   15.940(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      2.52
_cell_volume                     4823(3)
_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
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_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_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_source                   'sealed tube'
_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_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.485
_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
_refine_diff_density_max         1.910
_refine_diff_density_min         -2.227
_refine_diff_density_rms         0.129
_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_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0330
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18932
_reflns_number_total             24558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06176d3.cif
_cod_data_source_block           Complex_7
_cod_depositor_comments
'Adding full bibliography for 7134131--7134135.cif.'
_cod_original_cell_volume        4823(2)
_cod_database_code               7134132
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.496
_shelx_estimated_absorpt_t_min   0.284
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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'
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_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_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) . . . . ?
