# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2347094'
loop_
_audit_author_name
_audit_author_address
'Shin Takemoto'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C46.643 H36 Ir N4 P2 Ru, C H2 Cl2, 2(C F3 O3 S), 0.357(C)'
_chemical_formula_sum            'C50 H43 Cl2 F6 Ir N4 O6 P2 Ru S2'
_chemical_formula_weight         1400.11
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0649(4)
_cell_length_b                   14.1192(5)
_cell_length_c                   15.0990(6)
_cell_angle_alpha                79.524(6)
_cell_angle_beta                 69.725(5)
_cell_angle_gamma                87.357(6)
_cell_volume                     2568.70(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20808
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    3.205
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24941
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.441
_diffrn_reflns_theta_min         3.029
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'RIGAKU RAXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9723
_reflns_number_total             11646
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+2.3357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Ir1-C3 \\sim Ir1-C3A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C3A)
4. Others
 Fixed Sof: C3(0.64266) C3A(0.35734)
5.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C45(H45), C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.22852(2) 0.40388(2) 0.58330(2) 0.01687(4) Uani 1 1 d . . . A 1
Ru1 Ru 0.18238(2) 0.23350(2) 0.71615(2) 0.01324(6) Uani 1 1 d . . . . .
Cl1 Cl 0.52380(13) 0.67114(11) 0.95088(11) 0.0618(4) Uani 1 1 d . . . . .
Cl2 Cl 0.61932(13) 0.70268(10) 0.74240(11) 0.0583(4) Uani 1 1 d . . . . .
S1 S 0.16164(9) 0.76722(8) 0.83823(8) 0.0350(2) Uani 1 1 d . . . . .
S2 S 0.69427(9) -0.02433(7) 0.78733(7) 0.0273(2) Uani 1 1 d . . . . .
P1 P 0.34964(7) 0.31702(6) 0.63469(6) 0.01624(18) Uani 1 1 d . . . . .
P2 P 0.06366(7) 0.33596(6) 0.66023(7) 0.01750(18) Uani 1 1 d . . . . .
F1 F 0.1627(3) 0.6576(2) 0.7155(2) 0.0580(8) Uani 1 1 d . . . . .
F2 F 0.0671(3) 0.5998(2) 0.8608(3) 0.0692(10) Uani 1 1 d . . . . .
F3 F 0.0059(2) 0.7177(2) 0.7845(2) 0.0559(8) Uani 1 1 d . . . . .
F4 F 0.7355(2) 0.11393(18) 0.8679(2) 0.0423(7) Uani 1 1 d . . . . .
F5 F 0.6394(3) 0.15704(19) 0.7779(2) 0.0513(7) Uani 1 1 d . . . . .
F6 F 0.5676(2) 0.0712(2) 0.9175(2) 0.0458(7) Uani 1 1 d . . . . .
O1 O 0.2598(3) 0.7203(3) 0.8440(3) 0.0521(9) Uani 1 1 d . . . . .
O2 O 0.1791(3) 0.8488(2) 0.7616(3) 0.0516(9) Uani 1 1 d . . . . .
O3 O 0.0812(3) 0.7804(3) 0.9273(3) 0.0550(10) Uani 1 1 d . . . . .
O4 O 0.7986(2) 0.0010(2) 0.7148(2) 0.0379(7) Uani 1 1 d . . . . .
O5 O 0.6954(3) -0.0966(2) 0.8676(2) 0.0411(8) Uani 1 1 d . . . . .
O6 O 0.6068(2) -0.0361(2) 0.7519(2) 0.0370(7) Uani 1 1 d . . . . .
N1 N 0.1811(2) 0.14972(19) 0.6159(2) 0.0154(6) Uani 1 1 d . . . . .
N2 N 0.0523(2) 0.1347(2) 0.7975(2) 0.0163(6) Uani 1 1 d . . . . .
N3 N 0.1797(2) 0.2896(2) 0.8361(2) 0.0179(6) Uani 1 1 d . . . . .
N4 N 0.2661(2) 0.1273(2) 0.7813(2) 0.0168(6) Uani 1 1 d . . . . .
C1 C 0.1642(4) 0.5215(3) 0.5014(4) 0.0421(12) Uani 1 1 d . . . A 1
C2 C 0.3548(4) 0.5118(3) 0.4896(4) 0.0432(12) Uani 1 1 d . . . A 1
C5 C 0.4601(3) 0.2522(3) 0.5600(3) 0.0185(7) Uani 1 1 d . . . . .
C6 C 0.5045(3) 0.1702(3) 0.6002(3) 0.0243(8) Uani 1 1 d . . . . .
H6 H 0.477742 0.148964 0.667720 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5862(3) 0.1202(3) 0.5433(3) 0.0321(9) Uani 1 1 d . . . . .
H7 H 0.615334 0.064937 0.571735 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6265(4) 0.1500(3) 0.4446(3) 0.0371(10) Uani 1 1 d . . . . .
H8 H 0.682468 0.114999 0.405430 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5840(3) 0.2315(3) 0.4035(3) 0.0346(10) Uani 1 1 d . . . . .
H9 H 0.612203 0.253038 0.336106 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5003(3) 0.2818(3) 0.4609(3) 0.0267(8) Uani 1 1 d . . . . .
H10 H 0.470621 0.336511 0.432187 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4111(3) 0.3730(2) 0.7046(3) 0.0195(7) Uani 1 1 d . . . . .
C12 C 0.5000(3) 0.3354(3) 0.7293(3) 0.0252(8) Uani 1 1 d . . . . .
H12 H 0.532565 0.278212 0.708058 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5416(4) 0.3805(3) 0.7846(3) 0.0339(10) Uani 1 1 d . . . . .
H13 H 0.601650 0.353674 0.801774 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4954(4) 0.4641(3) 0.8145(3) 0.0375(11) Uani 1 1 d . . . . .
H14 H 0.523890 0.495063 0.852033 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4066(4) 0.5038(3) 0.7897(3) 0.0338(10) Uani 1 1 d . . . . .
H15 H 0.374675 0.561221 0.810609 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3658(3) 0.4584(3) 0.7345(3) 0.0266(8) Uani 1 1 d . . . . .
H16 H 0.306326 0.485722 0.716717 0.032 Uiso 1 1 calc R U . . .
C17 C -0.0489(3) 0.3924(3) 0.7424(3) 0.0228(8) Uani 1 1 d . . . . .
C18 C -0.1167(4) 0.3407(4) 0.8289(4) 0.0497(14) Uani 1 1 d . . . . .
H18 H -0.101695 0.275123 0.847793 0.060 Uiso 1 1 calc R U . . .
C19 C -0.2056(4) 0.3830(4) 0.8880(4) 0.0514(14) Uani 1 1 d . . . . .
H19 H -0.250329 0.346603 0.947205 0.062 Uiso 1 1 calc R U . . .
C20 C -0.2294(3) 0.4763(3) 0.8621(4) 0.0385(11) Uani 1 1 d . . . . .
H20 H -0.291261 0.504833 0.902266 0.046 Uiso 1 1 calc R U . . .
C21 C -0.1635(4) 0.5289(3) 0.7773(4) 0.0490(13) Uani 1 1 d . . . . .
H21 H -0.179791 0.594188 0.758977 0.059 Uiso 1 1 calc R U . . .
C22 C -0.0731(4) 0.4877(3) 0.7179(4) 0.0363(10) Uani 1 1 d . . . . .
H22 H -0.027484 0.525404 0.659982 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0032(3) 0.2897(2) 0.5882(3) 0.0211(8) Uani 1 1 d . . . . .
C24 C -0.1097(3) 0.2527(3) 0.6269(3) 0.0296(9) Uani 1 1 d . . . . .
H24 H -0.149678 0.250326 0.693189 0.036 Uiso 1 1 calc R U . . .
C25 C -0.1579(4) 0.2193(3) 0.5690(3) 0.0331(10) Uani 1 1 d . . . . .
H25 H -0.230713 0.194606 0.595705 0.040 Uiso 1 1 calc R U . . .
C26 C -0.0995(4) 0.2221(3) 0.4728(3) 0.0342(10) Uani 1 1 d . . . . .
H26 H -0.132668 0.199933 0.433205 0.041 Uiso 1 1 calc R U . . .
C27 C 0.0077(4) 0.2572(3) 0.4335(3) 0.0303(9) Uani 1 1 d . . . . .
H27 H 0.048386 0.257562 0.367719 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0545(3) 0.2916(3) 0.4915(3) 0.0255(8) Uani 1 1 d . . . . .
H28 H 0.127090 0.316858 0.464513 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2458(3) 0.1608(2) 0.5232(3) 0.0188(7) Uani 1 1 d . . . . .
H29 H 0.299219 0.211315 0.499050 0.023 Uiso 1 1 calc R U . . .
C30 C 0.2385(3) 0.1025(3) 0.4613(3) 0.0227(8) Uani 1 1 d . . . . .
H30 H 0.287384 0.111427 0.396922 0.027 Uiso 1 1 calc R U . . .
C31 C 0.1585(3) 0.0309(3) 0.4950(3) 0.0252(8) Uani 1 1 d . . . . .
H31 H 0.150173 -0.008893 0.453348 0.030 Uiso 1 1 calc R U . . .
C32 C 0.0910(3) 0.0180(3) 0.5897(3) 0.0226(8) Uani 1 1 d . . . . .
H32 H 0.035762 -0.030898 0.614060 0.027 Uiso 1 1 calc R U . . .
C33 C 0.1046(3) 0.0772(2) 0.6496(2) 0.0163(7) Uani 1 1 d . . . . .
C34 C -0.0039(3) 0.1284(3) 0.8920(3) 0.0197(7) Uani 1 1 d . . . . .
H34 H 0.005049 0.178088 0.923637 0.024 Uiso 1 1 calc R U . . .
C35 C -0.0737(3) 0.0525(3) 0.9439(3) 0.0235(8) Uani 1 1 d . . . . .
H35 H -0.114441 0.050805 1.009914 0.028 Uiso 1 1 calc R U . . .
C36 C -0.0837(3) -0.0214(3) 0.8986(3) 0.0266(8) Uani 1 1 d . . . . .
H36 H -0.129060 -0.075975 0.933847 0.032 Uiso 1 1 calc R U . . .
C37 C -0.0272(3) -0.0153(3) 0.8019(3) 0.0233(8) Uani 1 1 d . . . . .
H37 H -0.033974 -0.065263 0.769662 0.028 Uiso 1 1 calc R U . . .
C38 C 0.0393(3) 0.0642(2) 0.7521(3) 0.0168(7) Uani 1 1 d . . . . .
C39 C 0.1334(3) 0.3718(3) 0.8632(3) 0.0233(8) Uani 1 1 d . . . . .
H39 H 0.097421 0.410569 0.825029 0.028 Uiso 1 1 calc R U . . .
C40 C 0.1362(4) 0.4019(3) 0.9445(3) 0.0328(9) Uani 1 1 d . . . . .
H40 H 0.101859 0.459792 0.961931 0.039 Uiso 1 1 calc R U . . .
C41 C 0.1889(4) 0.3476(3) 0.9997(3) 0.0317(9) Uani 1 1 d . . . . .
H41 H 0.191144 0.367334 1.055940 0.038 Uiso 1 1 calc R U . . .
C42 C 0.2387(3) 0.2641(3) 0.9729(3) 0.0268(8) Uani 1 1 d . . . . .
H42 H 0.276621 0.226180 1.009934 0.032 Uiso 1 1 calc R U . . .
C43 C 0.2329(3) 0.2360(2) 0.8914(3) 0.0185(7) Uani 1 1 d . . . . .
C44 C 0.2998(3) 0.0428(2) 0.7526(3) 0.0203(7) Uani 1 1 d . . . . .
H44 H 0.289081 0.029776 0.696842 0.024 Uiso 1 1 calc R U . . .
C45 C 0.3493(3) -0.0256(3) 0.8010(3) 0.0239(8) Uani 1 1 d . . . . .
H45 H 0.370880 -0.085118 0.779637 0.029 Uiso 1 1 calc R U . . .
C46 C 0.3669(3) -0.0065(3) 0.8803(3) 0.0255(8) Uani 1 1 d . . . . .
H46 H 0.402659 -0.051929 0.913615 0.031 Uiso 1 1 calc R U . . .
C47 C 0.3321(3) 0.0798(3) 0.9116(3) 0.0247(8) Uani 1 1 d . . . . .
H47 H 0.343586 0.093855 0.966630 0.030 Uiso 1 1 calc R U . . .
C48 C 0.2798(3) 0.1458(3) 0.8612(2) 0.0183(7) Uani 1 1 d . . . . .
C49 C 0.0972(4) 0.6825(3) 0.7967(3) 0.0377(10) Uani 1 1 d . . . . .
C50 C 0.6571(3) 0.0850(3) 0.8405(3) 0.0304(9) Uani 1 1 d . . . . .
C51 C 0.5201(4) 0.7405(3) 0.8423(4) 0.0461(13) Uani 1 1 d . . . . .
H51A H 0.533319 0.809168 0.841417 0.055 Uiso 1 1 calc R U . . .
H51B H 0.446769 0.734264 0.838217 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2705(6) 0.5064(5) 0.4523(5) 0.0382(15) Uani 0.6427 1 d . . P A 1
C3A C 0.2619(12) 0.5533(8) 0.5086(10) 0.0382(15) Uani 0.3573 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Ru1 2.7776(3) . ?
Ir1 P1 2.2218(9) . ?
Ir1 P2 2.2271(9) . ?
Ir1 C1 2.199(4) . ?
Ir1 C2 2.208(4) . ?
Ir1 C3 2.142(6) . ?
Ru1 P1 2.3508(9) . ?
Ru1 P2 2.3384(9) . ?
Ru1 N1 2.088(3) . ?
Ru1 N2 2.120(3) . ?
Ru1 N3 2.094(3) . ?
Ru1 N4 2.113(3) . ?
Cl1 C51 1.765(5) . ?
Cl2 C51 1.765(6) . ?
S1 O1 1.438(4) . ?
S1 O2 1.440(4) . ?
S1 O3 1.428(4) . ?
S1 C49 1.807(5) . ?
S2 O4 1.433(3) . ?
S2 O5 1.440(3) . ?
S2 O6 1.446(3) . ?
S2 C50 1.837(5) . ?
P1 C5 1.822(4) . ?
P1 C11 1.826(4) . ?
P2 C17 1.823(4) . ?
P2 C23 1.829(4) . ?
F1 C49 1.327(6) . ?
F2 C49 1.350(5) . ?
F3 C49 1.330(6) . ?
F4 C50 1.334(5) . ?
F5 C50 1.327(5) . ?
F6 C50 1.323(5) . ?
N1 C29 1.346(5) . ?
N1 C33 1.364(4) . ?
N2 C34 1.348(5) . ?
N2 C38 1.353(4) . ?
N3 C39 1.348(5) . ?
N3 C43 1.369(5) . ?
N4 C44 1.347(5) . ?
N4 C48 1.352(4) . ?
C1 C3 1.357(9) . ?
C2 C3 1.409(9) . ?
C5 C6 1.404(5) . ?
C5 C10 1.392(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(5) . ?
C11 C16 1.399(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(6) . ?
C17 C22 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.357(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(5) . ?
C23 C28 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(5) . ?
C33 C38 1.468(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(5) . ?
C43 C48 1.466(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.369(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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
P1 Ir1 Ru1 54.74(2) . . ?
P1 Ir1 P2 109.06(3) . . ?
P2 Ir1 Ru1 54.37(2) . . ?
C1 Ir1 Ru1 146.60(12) . . ?
C1 Ir1 P1 158.66(12) . . ?
C1 Ir1 P2 92.28(12) . . ?
C1 Ir1 C2 67.03(17) . . ?
C2 Ir1 Ru1 146.37(12) . . ?
C2 Ir1 P1 91.63(13) . . ?
C2 Ir1 P2 159.10(13) . . ?
C3 Ir1 Ru1 163.1(2) . . ?
C3 Ir1 P1 124.0(2) . . ?
C3 Ir1 P2 124.3(2) . . ?
C3 Ir1 C1 36.4(2) . . ?
C3 Ir1 C2 37.8(2) . . ?
P1 Ru1 Ir1 50.51(2) . . ?
P2 Ru1 Ir1 50.72(2) . . ?
P2 Ru1 P1 101.19(3) . . ?
N1 Ru1 Ir1 93.86(7) . . ?
N1 Ru1 P1 100.44(8) . . ?
N1 Ru1 P2 86.74(8) . . ?
N1 Ru1 N2 78.03(11) . . ?
N1 Ru1 N3 167.94(11) . . ?
N1 Ru1 N4 92.20(11) . . ?
N2 Ru1 Ir1 141.18(8) . . ?
N2 Ru1 P1 167.98(8) . . ?
N2 Ru1 P2 90.66(8) . . ?
N3 Ru1 Ir1 98.15(8) . . ?
N3 Ru1 P1 86.45(8) . . ?
N3 Ru1 P2 101.74(9) . . ?
N3 Ru1 N2 93.17(11) . . ?
N3 Ru1 N4 78.01(11) . . ?
N4 Ru1 Ir1 138.80(8) . . ?
N4 Ru1 P1 88.32(8) . . ?
N4 Ru1 P2 170.47(8) . . ?
N4 Ru1 N2 79.86(11) . . ?
O1 S1 O2 114.5(2) . . ?
O1 S1 C49 104.1(2) . . ?
O2 S1 C49 100.9(2) . . ?
O3 S1 O1 116.1(2) . . ?
O3 S1 O2 114.9(2) . . ?
O3 S1 C49 103.6(2) . . ?
O4 S2 O5 115.4(2) . . ?
O4 S2 O6 115.16(18) . . ?
O4 S2 C50 103.02(19) . . ?
O5 S2 O6 114.47(19) . . ?
O5 S2 C50 103.00(19) . . ?
O6 S2 C50 103.27(19) . . ?
Ir1 P1 Ru1 74.75(3) . . ?
C5 P1 Ir1 124.21(12) . . ?
C5 P1 Ru1 116.96(11) . . ?
C5 P1 C11 104.97(16) . . ?
C11 P1 Ir1 116.41(12) . . ?
C11 P1 Ru1 118.06(12) . . ?
Ir1 P2 Ru1 74.90(3) . . ?
C17 P2 Ir1 123.90(12) . . ?
C17 P2 Ru1 121.03(13) . . ?
C17 P2 C23 102.13(17) . . ?
C23 P2 Ir1 117.17(13) . . ?
C23 P2 Ru1 117.44(12) . . ?
C29 N1 Ru1 127.1(2) . . ?
C29 N1 C33 117.8(3) . . ?
C33 N1 Ru1 115.1(2) . . ?
C34 N2 Ru1 125.1(2) . . ?
C34 N2 C38 119.1(3) . . ?
C38 N2 Ru1 114.9(2) . . ?
C39 N3 Ru1 127.4(3) . . ?
C39 N3 C43 117.6(3) . . ?
C43 N3 Ru1 115.0(2) . . ?
C44 N4 Ru1 125.3(2) . . ?
C44 N4 C48 119.0(3) . . ?
C48 N4 Ru1 115.5(2) . . ?
C3 C1 Ir1 69.5(3) . . ?
C3 C2 Ir1 68.6(3) . . ?
C6 C5 P1 121.2(3) . . ?
C10 C5 P1 120.3(3) . . ?
C10 C5 C6 118.6(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 C9 120.3(4) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 P1 123.6(3) . . ?
C12 C11 C16 118.8(3) . . ?
C16 C11 P1 117.6(3) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 P2 121.8(3) . . ?
C22 C17 P2 120.5(3) . . ?
C22 C17 C18 117.6(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 120.6(4) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 P2 122.4(3) . . ?
C28 C23 P2 118.6(3) . . ?
C28 C23 C24 119.1(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 120.9(4) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
N1 C29 H29 118.4 . . ?
N1 C29 C30 123.3(3) . . ?
C30 C29 H29 118.4 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
N1 C33 C32 121.5(3) . . ?
N1 C33 C38 116.2(3) . . ?
C32 C33 C38 122.3(3) . . ?
N2 C34 H34 119.0 . . ?
N2 C34 C35 122.1(3) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
N2 C38 C33 115.0(3) . . ?
N2 C38 C37 121.0(3) . . ?
C37 C38 C33 123.9(3) . . ?
N3 C39 H39 118.8 . . ?
N3 C39 C40 122.5(4) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(4) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.3(4) . . ?
C43 C42 H42 120.4 . . ?
N3 C43 C42 121.7(3) . . ?
N3 C43 C48 116.2(3) . . ?
C42 C43 C48 122.1(3) . . ?
N4 C44 H44 118.7 . . ?
N4 C44 C45 122.6(3) . . ?
C45 C44 H44 118.7 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 118.9(4) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.3(3) . . ?
C48 C47 H47 120.4 . . ?
N4 C48 C43 115.3(3) . . ?
N4 C48 C47 120.6(3) . . ?
C47 C48 C43 124.0(3) . . ?
F1 C49 S1 112.4(3) . . ?
F1 C49 F2 106.3(4) . . ?
F1 C49 F3 109.1(4) . . ?
F2 C49 S1 112.0(3) . . ?
F3 C49 S1 111.1(3) . . ?
F3 C49 F2 105.6(4) . . ?
F4 C50 S2 112.1(3) . . ?
F5 C50 S2 110.7(3) . . ?
F5 C50 F4 107.4(3) . . ?
F6 C50 S2 111.7(3) . . ?
F6 C50 F4 106.8(4) . . ?
F6 C50 F5 107.9(4) . . ?
Cl1 C51 Cl2 111.2(3) . . ?
Cl1 C51 H51A 109.4 . . ?
Cl1 C51 H51B 109.4 . . ?
Cl2 C51 H51A 109.4 . . ?
Cl2 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C1 C3 Ir1 74.1(4) . . ?
C1 C3 C2 123.2(7) . . ?
C2 C3 Ir1 73.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P1 C5 C6 -153.4(2) . . . . ?
Ir1 P1 C5 C10 24.8(3) . . . . ?
Ir1 P1 C11 C12 -169.6(3) . . . . ?
Ir1 P1 C11 C16 10.3(3) . . . . ?
Ir1 P2 C17 C18 -137.6(4) . . . . ?
Ir1 P2 C17 C22 45.9(4) . . . . ?
Ir1 P2 C23 C24 -174.7(3) . . . . ?
Ir1 P2 C23 C28 5.2(3) . . . . ?
Ir1 C1 C3 C2 -57.6(5) . . . . ?
Ir1 C2 C3 C1 57.8(5) . . . . ?
Ru1 P1 C5 C6 -64.0(3) . . . . ?
Ru1 P1 C5 C10 114.2(3) . . . . ?
Ru1 P1 C11 C12 104.3(3) . . . . ?
Ru1 P1 C11 C16 -75.8(3) . . . . ?
Ru1 P2 C17 C18 -45.4(4) . . . . ?
Ru1 P2 C17 C22 138.1(3) . . . . ?
Ru1 P2 C23 C24 98.9(3) . . . . ?
Ru1 P2 C23 C28 -81.2(3) . . . . ?
Ru1 N1 C29 C30 -179.2(3) . . . . ?
Ru1 N1 C33 C32 177.2(3) . . . . ?
Ru1 N1 C33 C38 -3.9(4) . . . . ?
Ru1 N2 C34 C35 -168.2(3) . . . . ?
Ru1 N2 C38 C33 -10.0(4) . . . . ?
Ru1 N2 C38 C37 167.2(3) . . . . ?
Ru1 N3 C39 C40 179.7(3) . . . . ?
Ru1 N3 C43 C42 179.7(3) . . . . ?
Ru1 N3 C43 C48 -2.5(4) . . . . ?
Ru1 N4 C44 C45 -176.7(3) . . . . ?
Ru1 N4 C48 C43 0.9(4) . . . . ?
Ru1 N4 C48 C47 178.7(3) . . . . ?
P1 C5 C6 C7 178.5(3) . . . . ?
P1 C5 C10 C9 -179.2(3) . . . . ?
P1 C11 C12 C13 -178.6(3) . . . . ?
P1 C11 C16 C15 178.5(3) . . . . ?
P2 C17 C18 C19 -176.2(4) . . . . ?
P2 C17 C22 C21 175.4(4) . . . . ?
P2 C23 C24 C25 179.2(3) . . . . ?
P2 C23 C28 C27 179.9(3) . . . . ?
O1 S1 C49 F1 -55.2(4) . . . . ?
O1 S1 C49 F2 64.4(4) . . . . ?
O1 S1 C49 F3 -177.8(3) . . . . ?
O2 S1 C49 F1 63.7(4) . . . . ?
O2 S1 C49 F2 -176.7(4) . . . . ?
O2 S1 C49 F3 -58.9(4) . . . . ?
O3 S1 C49 F1 -177.1(3) . . . . ?
O3 S1 C49 F2 -57.5(4) . . . . ?
O3 S1 C49 F3 60.3(4) . . . . ?
O4 S2 C50 F4 -52.7(3) . . . . ?
O4 S2 C50 F5 67.2(3) . . . . ?
O4 S2 C50 F6 -172.5(3) . . . . ?
O5 S2 C50 F4 67.7(3) . . . . ?
O5 S2 C50 F5 -172.4(3) . . . . ?
O5 S2 C50 F6 -52.2(3) . . . . ?
O6 S2 C50 F4 -172.9(3) . . . . ?
O6 S2 C50 F5 -53.0(3) . . . . ?
O6 S2 C50 F6 67.3(3) . . . . ?
N1 C29 C30 C31 2.2(6) . . . . ?
N1 C33 C38 N2 9.3(4) . . . . ?
N1 C33 C38 C37 -167.8(3) . . . . ?
N2 C34 C35 C36 2.3(6) . . . . ?
N3 C39 C40 C41 0.9(6) . . . . ?
N3 C43 C48 N4 1.1(4) . . . . ?
N3 C43 C48 C47 -176.7(3) . . . . ?
N4 C44 C45 C46 -1.3(6) . . . . ?
C5 P1 C11 C12 -28.1(3) . . . . ?
C5 P1 C11 C16 151.8(3) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C6 C5 C10 C9 -0.9(5) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C8 C9 C10 C5 1.5(6) . . . . ?
C10 C5 C6 C7 0.2(5) . . . . ?
C11 P1 C5 C6 69.0(3) . . . . ?
C11 P1 C5 C10 -112.8(3) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C11 C16 C15 -1.6(6) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C16 C11 C12 C13 1.5(6) . . . . ?
C17 P2 C23 C24 -36.0(3) . . . . ?
C17 P2 C23 C28 143.9(3) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
C18 C17 C22 C21 -1.3(7) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C17 1.1(8) . . . . ?
C22 C17 C18 C19 0.4(8) . . . . ?
C23 P2 C17 C18 87.4(4) . . . . ?
C23 P2 C17 C22 -89.1(3) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C24 C23 C28 C27 -0.2(5) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C25 C26 C27 C28 -1.6(6) . . . . ?
C26 C27 C28 C23 1.3(6) . . . . ?
C28 C23 C24 C25 -0.7(6) . . . . ?
C29 N1 C33 C32 -1.9(5) . . . . ?
C29 N1 C33 C38 177.0(3) . . . . ?
C29 C30 C31 C32 -2.0(6) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 N1 2.0(5) . . . . ?
C31 C32 C33 C38 -176.9(3) . . . . ?
C32 C33 C38 N2 -171.9(3) . . . . ?
C32 C33 C38 C37 11.1(5) . . . . ?
C33 N1 C29 C30 -0.2(5) . . . . ?
C34 N2 C38 C33 -179.6(3) . . . . ?
C34 N2 C38 C37 -2.4(5) . . . . ?
C34 C35 C36 C37 -2.8(6) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C36 C37 C38 N2 1.9(5) . . . . ?
C36 C37 C38 C33 178.8(3) . . . . ?
C38 N2 C34 C35 0.3(5) . . . . ?
C39 N3 C43 C42 0.6(5) . . . . ?
C39 N3 C43 C48 178.4(3) . . . . ?
C39 C40 C41 C42 0.3(6) . . . . ?
C40 C41 C42 C43 -1.0(6) . . . . ?
C41 C42 C43 N3 0.5(6) . . . . ?
C41 C42 C43 C48 -177.2(4) . . . . ?
C42 C43 C48 N4 178.9(3) . . . . ?
C42 C43 C48 C47 1.2(5) . . . . ?
C43 N3 C39 C40 -1.3(5) . . . . ?
C44 N4 C48 C43 -175.3(3) . . . . ?
C44 N4 C48 C47 2.5(5) . . . . ?
C44 C45 C46 C47 1.7(6) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C46 C47 C48 N4 -2.0(5) . . . . ?
C46 C47 C48 C43 175.6(3) . . . . ?
C48 N4 C44 C45 -0.9(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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2347096'
loop_
_audit_author_name
_audit_author_address
'Shin Takemoto'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H36 N4 P2 Rh Ru, 2(C F3 O3 S), C H4 O'
_chemical_formula_sum            'C50 H45 F6 N4 O7 P2 Rh Ru S2'
_chemical_formula_weight         1257.94
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8700(6)
_cell_length_b                   13.8567(6)
_cell_length_c                   14.2225(7)
_cell_angle_alpha                99.607(7)
_cell_angle_beta                 95.647(7)
_cell_angle_gamma                92.404(7)
_cell_volume                     2484.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20169
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23068
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.044
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9404
_reflns_number_total             11096
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.857
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11096
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+7.6929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Rh-C3 \\sim Rh-C
 with sigma of 0.02
 C2-C3 \\sim C2-C
 with sigma of 0.02
 C1-C3 \\sim C1-C
 with sigma of 0.02
 C50-F5 \\sim C50-F6
 with sigma of 0.02
 C50-F7 \\sim C50-F8
 with sigma of 0.02
 F7-F6 \\sim F8-F6
 with sigma of 0.02
 S2-O4 \\sim S2-O5
 with sigma of 0.02
 S2-O6 \\sim S2-O7
 with sigma of 0.02
 S2-O8 \\sim S3-O8
 with sigma of 0.02
 S2-O6 \\sim S3-O6
 with sigma of 0.02
 S2-C50 \\sim S3-C50
 with sigma of 0.02
 S2-O4 \\sim S3-O4
 with sigma of 0.02
 S2-O5 \\sim S3-O5
 with sigma of 0.02
 S2-O7 \\sim S3-O7
 with sigma of 0.02
 S2-O8 \\sim S2-O9
 with sigma of 0.02
 O8-S3 \\sim O9-S3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C)
Uanis(F5) = Uanis(F6)
Uanis(O9) = Uanis(O8)
Uanis(F7) = Uanis(F8)
Uanis(F6) = Uanis(F5)
Uanis(S3) = Uanis(S2)
Uanis(O7) = Uanis(O6)
Uanis(O4) = Uanis(O5)
4. Others
 Sof(O5)=1-FVAR(1)
 Sof(O4)=FVAR(1)
 Sof(O7)=1-FVAR(2)
 Sof(O6)=FVAR(2)
 Sof(S3)=1-FVAR(3)
 Sof(S2)=FVAR(3)
 Sof(O9)=1-FVAR(4)
 Sof(O8)=FVAR(4)
 Fixed Sof: F7(0.49856) C3(0.4785) C(0.5215) F5(0.53682) F6(0.46318) F8(0.50144)
5.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C15(H15), C33(H33), C36(H36), C39(H39), C28(H28), C17(H17),
 C23(H23), C14(H14), C27(H27), C46(H46), C11(H11), C43(H43), C13(H13), C34(H34),
  C35(H35), C21(H21), C26(H26), C24(H24), C41(H41), C9(H9), C6(H6), C7(H7),
 C44(H44), C31(H31), C25(H25), C5(H5), C45(H45), C29(H29), C12(H12), C18(H18),
 C40(H40), C8(H8), C30(H30), C20(H20), C19(H19)
5.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C)
5.c Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh Rh 0.23776(2) 0.90133(2) 0.91826(2) 0.01556(7) Uani 1 1 d D . . . .
Ru Ru 0.21597(2) 0.72997(2) 0.78499(2) 0.01371(7) Uani 1 1 d . . . . .
P1 P 0.36547(7) 0.83218(6) 0.84259(6) 0.01554(16) Uani 1 1 d . . . . .
P2 P 0.08840(7) 0.81614(6) 0.86559(6) 0.01512(16) Uani 1 1 d . . . . .
S1 S 0.81127(7) 0.70905(7) 0.32733(7) 0.02672(19) Uani 1 1 d . . . . .
S2 S 0.3527(3) 0.6707(3) 0.3208(3) 0.0339(6) Uani 0.582(6) 1 d D . P A 1
N3 N 0.2661(2) 0.64595(19) 0.8878(2) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.1599(2) 0.7936(2) 0.66732(19) 0.0181(6) Uani 1 1 d . . . . .
O2 O 0.9069(2) 0.7671(2) 0.3273(2) 0.0356(7) Uani 1 1 d . . . . .
N4 N 0.3089(2) 0.6279(2) 0.7087(2) 0.0205(6) Uani 1 1 d . . . . .
N2 N 0.0972(2) 0.6258(2) 0.7143(2) 0.0185(6) Uani 1 1 d . . . . .
O4 O 0.7686(2) 0.6556(2) 0.2355(2) 0.0361(7) Uani 1 1 d . . . . .
O3 O 0.8089(2) 0.6559(2) 0.4061(2) 0.0399(7) Uani 1 1 d . . . . .
F3 F 0.7428(3) 0.8542(2) 0.4422(3) 0.0676(10) Uani 1 1 d . . . . .
F4 F 0.6217(2) 0.7615(2) 0.3517(3) 0.0757(12) Uani 1 1 d . . . . .
F5 F 0.2852(3) 0.8378(2) 0.3706(3) 0.0702(10) Uani 1 1 d . . . B 1
C38 C 0.2424(3) 0.6585(2) 0.9791(2) 0.0200(7) Uani 1 1 d . . . . .
H38 H 0.197663 0.708893 0.999476 0.024 Uiso 1 1 calc R U . . .
C16 C -0.0094(3) 0.8768(2) 0.7983(2) 0.0204(7) Uani 1 1 d . . . . .
C4 C 0.4357(3) 0.8890(3) 0.7579(2) 0.0201(7) Uani 1 1 d . . . . .
C10 C 0.4704(3) 0.7846(2) 0.9144(2) 0.0178(6) Uani 1 1 d . . . . .
C22 C 0.0125(3) 0.7495(3) 0.9386(2) 0.0198(7) Uani 1 1 d . . . . .
O10 O 0.2667(3) 0.3702(3) 0.2718(3) 0.0553(9) Uani 1 1 d . . . . .
H10 H 0.273366 0.429700 0.266961 0.083 Uiso 1 1 calc R U . . .
C15 C 0.4609(3) 0.7855(2) 1.0116(2) 0.0196(7) Uani 1 1 d . . . . .
H15 H 0.399301 0.807735 1.037731 0.024 Uiso 1 1 calc R U . . .
C37 C 0.0392(3) 0.6521(2) 0.6388(2) 0.0193(7) Uani 1 1 d . . . . .
F1 F 0.7168(3) 0.8634(2) 0.2907(3) 0.0787(12) Uani 1 1 d . . . . .
C32 C 0.0735(3) 0.7460(3) 0.6132(2) 0.0200(7) Uani 1 1 d . . . . .
C47 C 0.3519(3) 0.5620(2) 0.7593(3) 0.0231(7) Uani 1 1 d . . . . .
C42 C 0.3310(3) 0.5737(2) 0.8594(3) 0.0201(7) Uani 1 1 d . . . . .
C33 C 0.0761(3) 0.5374(3) 0.7381(3) 0.0235(7) Uani 1 1 d . . . . .
H33 H 0.118575 0.518159 0.789455 0.028 Uiso 1 1 calc R U . . .
C36 C -0.0444(3) 0.5918(3) 0.5893(3) 0.0248(7) Uani 1 1 d . . . . .
H36 H -0.085414 0.611712 0.537410 0.030 Uiso 1 1 calc R U . . .
C39 C 0.2801(3) 0.6014(3) 1.0445(3) 0.0258(8) Uani 1 1 d . . . . .
H39 H 0.260513 0.611884 1.107908 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1948(3) 0.8788(3) 0.6450(2) 0.0241(7) Uani 1 1 d . . . . .
H28 H 0.254412 0.913034 0.682443 0.029 Uiso 1 1 calc R U . . .
C17 C 0.0208(3) 0.9677(3) 0.7754(3) 0.0268(8) Uani 1 1 d . . . . .
H17 H 0.090651 0.993890 0.793504 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0177(3) 0.7796(3) 1.0377(3) 0.0277(8) Uani 1 1 d . . . . .
H23 H 0.059019 0.837022 1.067463 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5407(3) 0.7541(2) 1.0706(3) 0.0238(7) Uani 1 1 d . . . . .
H14 H 0.533105 0.754034 1.136372 0.029 Uiso 1 1 calc R U . . .
C27 C -0.0486(3) 0.6651(3) 0.8963(3) 0.0247(7) Uani 1 1 d . . . . .
H27 H -0.054201 0.644585 0.828741 0.030 Uiso 1 1 calc R U . . .
C46 C 0.4085(3) 0.4870(3) 0.7152(3) 0.0327(9) Uani 1 1 d . . . . .
H46 H 0.440350 0.442391 0.751491 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3449(3) 1.0175(3) 1.0046(3) 0.0317(9) Uani 1 1 d D . . . .
C11 C 0.5615(3) 0.7511(3) 0.8772(3) 0.0231(7) Uani 1 1 d . . . . .
H11 H 0.568802 0.748840 0.811025 0.028 Uiso 1 1 calc R U . . .
C43 C 0.3183(3) 0.6182(3) 0.6149(3) 0.0289(8) Uani 1 1 d . . . . .
H43 H 0.286280 0.663368 0.579527 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6316(3) 0.7230(3) 1.0329(3) 0.0254(8) Uani 1 1 d . . . . .
H13 H 0.687053 0.703074 1.073183 0.030 Uiso 1 1 calc R U . . .
C34 C -0.0051(3) 0.4737(3) 0.6905(3) 0.0264(8) Uani 1 1 d . . . . .
H34 H -0.017732 0.411495 0.708294 0.032 Uiso 1 1 calc R U . . .
C35 C -0.0674(3) 0.5023(3) 0.6164(3) 0.0283(8) Uani 1 1 d . . . . .
H35 H -0.125502 0.461106 0.584408 0.034 Uiso 1 1 calc R U . . .
C21 C -0.1124(3) 0.8397(3) 0.7718(3) 0.0286(8) Uani 1 1 d . . . . .
H21 H -0.134840 0.778674 0.787338 0.034 Uiso 1 1 calc R U . . .
C26 C -0.1014(3) 0.6108(3) 0.9524(3) 0.0336(9) Uani 1 1 d . . . . .
H26 H -0.141644 0.552566 0.923232 0.040 Uiso 1 1 calc R U . . .
C24 C -0.0372(3) 0.7262(3) 1.0932(3) 0.0342(9) Uani 1 1 d . . . . .
H24 H -0.034615 0.747982 1.160365 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3716(3) 0.5148(3) 0.9230(3) 0.0281(8) Uani 1 1 d . . . . .
H41 H 0.416661 0.464783 0.902231 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4605(3) 0.9898(3) 0.7758(3) 0.0283(8) Uani 1 1 d . . . . .
H9 H 0.441373 1.028776 0.832254 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5155(3) 0.8784(3) 0.6099(3) 0.0346(9) Uani 1 1 d . . . . .
H6 H 0.533156 0.840037 0.552492 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5404(3) 0.9779(3) 0.6289(3) 0.0337(9) Uani 1 1 d . . . . .
H7 H 0.576179 1.008081 0.585104 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3732(4) 0.5446(3) 0.5676(3) 0.0383(10) Uani 1 1 d . . . . .
H44 H 0.379752 0.540083 0.501040 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0225(3) 0.7836(3) 0.5379(3) 0.0301(8) Uani 1 1 d . . . . .
H31 H -0.037873 0.749405 0.501663 0.036 Uiso 1 1 calc R U . . .
C25 C -0.0956(3) 0.6413(3) 1.0508(3) 0.0352(9) Uani 1 1 d . . . . .
H25 H -0.131707 0.603982 1.089020 0.042 Uiso 1 1 calc R U . . .
C1 C 0.1581(3) 1.0086(3) 1.0143(3) 0.0338(9) Uani 1 1 d D . . . .
C5 C 0.4647(3) 0.8340(3) 0.6748(3) 0.0301(8) Uani 1 1 d . . . . .
H5 H 0.449514 0.765130 0.662110 0.036 Uiso 1 1 calc R U . . .
C45 C 0.4181(4) 0.4779(3) 0.6187(4) 0.0419(11) Uani 1 1 d . . . . .
H45 H 0.455288 0.426246 0.587544 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1476(3) 0.9190(3) 0.5699(3) 0.0321(9) Uani 1 1 d . . . . .
H29 H 0.175403 0.978914 0.555696 0.038 Uiso 1 1 calc R U . . .
O8 O 0.4073(8) 0.7047(10) 0.2471(8) 0.056(2) Uani 0.584(15) 1 d . . P A 1
C12 C 0.6414(3) 0.7210(3) 0.9368(3) 0.0273(8) Uani 1 1 d . . . . .
H12 H 0.703366 0.698860 0.911180 0.033 Uiso 1 1 calc R U . . .
C18 C -0.0496(4) 1.0200(3) 0.7267(3) 0.0360(10) Uani 1 1 d . . . . .
H18 H -0.028222 1.081679 0.711780 0.043 Uiso 1 1 calc R U . . .
C40 C 0.3460(3) 0.5293(3) 1.0164(3) 0.0304(9) Uani 1 1 d . . . . .
H40 H 0.373774 0.489993 1.060370 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5133(3) 1.0338(3) 0.7116(3) 0.0355(9) Uani 1 1 d . . . . .
H8 H 0.530591 1.102358 0.724692 0.043 Uiso 1 1 calc R U . . .
C30 C 0.0600(4) 0.8712(3) 0.5159(3) 0.0360(10) Uani 1 1 d . . . . .
H30 H 0.025999 0.897885 0.464574 0.043 Uiso 1 1 calc R U . . .
C20 C -0.1823(4) 0.8926(3) 0.7225(3) 0.0408(11) Uani 1 1 d . . . . .
H20 H -0.252336 0.867121 0.704022 0.049 Uiso 1 1 calc R U . . .
C19 C -0.1507(4) 0.9816(3) 0.7002(3) 0.0452(12) Uani 1 1 d . . . . .
H19 H -0.199039 1.016808 0.666292 0.054 Uiso 1 1 calc R U . . .
C49 C 0.7177(4) 0.8008(3) 0.3541(4) 0.0500(13) Uani 1 1 d . . . . .
O1 O 0.2512(8) 0.5729(6) 0.2551(7) 0.0497(16) Uani 0.522(9) 1 d . . P A 1
C48 C 0.3145(5) 0.3569(4) 0.3602(4) 0.0596(15) Uani 1 1 d . . . . .
H48A H 0.316143 0.286660 0.362118 0.089 Uiso 1 1 calc R U . . .
H48B H 0.274881 0.388334 0.411159 0.089 Uiso 1 1 calc R U . . .
H48C H 0.386075 0.386462 0.369666 0.089 Uiso 1 1 calc R U . . .
C50 C 0.2472(4) 0.7521(4) 0.3255(6) 0.082(2) Uani 1 1 d D . . . .
O6 O 0.4096(6) 0.6832(5) 0.4141(4) 0.0621(16) Uani 0.602(6) 1 d . . P A 1
F7 F 0.1772(6) 0.7446(5) 0.2643(6) 0.0682(15) Uani 0.4986 1 d D . P A 1
C3 C 0.2427(6) 1.0534(5) 0.9862(6) 0.0287(12) Uani 0.4785 1 d D . P C 1
C C 0.2632(6) 0.9992(5) 1.0547(5) 0.0287(12) Uani 0.5215 1 d D . P C 2
F6 F 0.1892(5) 0.7158(5) 0.4060(5) 0.0669(14) Uani 0.5368 1 d D . P A 1
F2 F 0.1473(5) 0.7472(6) 0.3297(7) 0.0669(14) Uani 0.4632 1 d D . P A 2
F8 F 0.2309(6) 0.7776(5) 0.2204(5) 0.0682(15) Uani 0.5014 1 d D . P A 2
O5 O 0.3247(9) 0.6451(8) 0.4100(6) 0.0621(16) Uani 0.398(6) 1 d . . P A 2
O9 O 0.3043(9) 0.5751(7) 0.2908(7) 0.0497(16) Uani 0.478(9) 1 d . . P A 2
S3 S 0.3157(4) 0.6484(4) 0.3108(4) 0.0339(6) Uani 0.418(6) 1 d D . P A 2
O7 O 0.4046(13) 0.6738(15) 0.2700(11) 0.056(2) Uani 0.416(15) 1 d . . 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
Rh Ru 2.7653(4) . ?
Rh P1 2.2167(9) . ?
Rh P2 2.2093(9) . ?
Rh C2 2.195(4) . ?
Rh C1 2.203(4) . ?
Rh C3 2.162(7) . ?
Rh C 2.162(6) . ?
Ru P1 2.3351(9) . ?
Ru P2 2.3481(9) . ?
Ru N3 2.088(3) . ?
Ru N1 2.100(3) . ?
Ru N4 2.120(3) . ?
Ru N2 2.112(3) . ?
P1 C4 1.833(4) . ?
P1 C10 1.825(3) . ?
P2 C16 1.824(3) . ?
P2 C22 1.825(4) . ?
S1 O2 1.442(3) . ?
S1 O4 1.434(3) . ?
S1 O3 1.442(3) . ?
S1 C49 1.808(5) . ?
S2 O8 1.448(10) . ?
S2 O1 1.899(11) . ?
S2 C50 1.800(7) . ?
S2 O6 1.430(7) . ?
N3 C38 1.347(4) . ?
N3 C42 1.365(4) . ?
N1 C32 1.365(4) . ?
N1 C28 1.343(4) . ?
N4 C47 1.357(5) . ?
N4 C43 1.336(5) . ?
N2 C37 1.357(4) . ?
N2 C33 1.347(4) . ?
F3 C49 1.346(6) . ?
F4 C49 1.324(6) . ?
F5 C50 1.302(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(5) . ?
C16 C17 1.401(5) . ?
C16 C21 1.394(5) . ?
C4 C9 1.395(5) . ?
C4 C5 1.388(5) . ?
C10 C15 1.398(5) . ?
C10 C11 1.399(5) . ?
C22 C23 1.396(5) . ?
C22 C27 1.394(5) . ?
O10 H10 0.8400 . ?
O10 C48 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(5) . ?
C37 C32 1.471(5) . ?
C37 C36 1.389(5) . ?
F1 C49 1.351(6) . ?
C32 C31 1.388(5) . ?
C47 C42 1.459(5) . ?
C47 C46 1.393(5) . ?
C42 C41 1.395(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.375(6) . ?
C2 C3 1.440(9) . ?
C2 C 1.365(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.380(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(5) . ?
C35 H35 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.393(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.384(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(6) . ?
C6 C5 1.390(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.382(6) . ?
C25 H25 0.9500 . ?
C1 C3 1.357(9) . ?
C1 C 1.437(8) . ?
C5 H5 0.9500 . ?
C45 H45 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.377(6) . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.377(7) . ?
C40 H40 0.9500 . ?
C8 H8 0.9500 . ?
C30 H30 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.379(7) . ?
C19 H19 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 F7 1.178(9) . ?
C50 F6 1.566(10) . ?
C50 F2 1.292(8) . ?
C50 F8 1.587(11) . ?
C50 S3 1.712(7) . ?
O5 O9 1.796(14) . ?
O5 S3 1.412(10) . ?
O9 S3 1.008(10) . ?
S3 O7 1.390(14) . ?

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
P1 Rh Ru 54.56(2) . . ?
P2 Rh Ru 54.97(2) . . ?
P2 Rh P1 109.47(3) . . ?
C2 Rh Ru 147.03(11) . . ?
C2 Rh P1 92.60(11) . . ?
C2 Rh P2 157.93(11) . . ?
C2 Rh C1 66.79(16) . . ?
C1 Rh Ru 146.12(12) . . ?
C1 Rh P1 159.29(12) . . ?
C1 Rh P2 91.17(12) . . ?
C3 Rh Ru 163.5(2) . . ?
C3 Rh P1 124.5(2) . . ?
C3 Rh P2 121.8(2) . . ?
C3 Rh C2 38.6(2) . . ?
C3 Rh C1 36.2(2) . . ?
C Rh Ru 160.4(2) . . ?
C Rh P1 123.7(2) . . ?
C Rh P2 123.2(2) . . ?
C Rh C2 36.5(2) . . ?
C Rh C1 38.4(2) . . ?
P1 Ru Rh 50.67(2) . . ?
P1 Ru P2 101.00(3) . . ?
P2 Ru Rh 50.39(2) . . ?
N3 Ru Rh 92.32(8) . . ?
N3 Ru P1 86.10(8) . . ?
N3 Ru P2 99.29(8) . . ?
N3 Ru N1 171.13(11) . . ?
N3 Ru N4 77.46(11) . . ?
N3 Ru N2 94.82(11) . . ?
N1 Ru Rh 96.46(8) . . ?
N1 Ru P1 100.45(8) . . ?
N1 Ru P2 85.43(8) . . ?
N1 Ru N4 96.43(11) . . ?
N1 Ru N2 77.68(11) . . ?
N4 Ru Rh 140.13(8) . . ?
N4 Ru P1 89.89(8) . . ?
N4 Ru P2 168.46(8) . . ?
N2 Ru Rh 139.25(8) . . ?
N2 Ru P1 169.83(8) . . ?
N2 Ru P2 88.86(8) . . ?
N2 Ru N4 80.45(11) . . ?
Rh P1 Ru 74.77(3) . . ?
C4 P1 Rh 123.60(11) . . ?
C4 P1 Ru 119.10(12) . . ?
C10 P1 Rh 117.61(11) . . ?
C10 P1 Ru 118.33(11) . . ?
C10 P1 C4 102.89(16) . . ?
Rh P2 Ru 74.64(3) . . ?
C16 P2 Rh 116.41(12) . . ?
C16 P2 Ru 119.55(11) . . ?
C16 P2 C22 104.08(16) . . ?
C22 P2 Rh 124.47(12) . . ?
C22 P2 Ru 116.71(11) . . ?
O2 S1 C49 102.9(2) . . ?
O4 S1 O2 115.19(18) . . ?
O4 S1 O3 115.29(19) . . ?
O4 S1 C49 103.3(2) . . ?
O3 S1 O2 114.99(18) . . ?
O3 S1 C49 102.5(2) . . ?
O8 S2 O1 105.7(6) . . ?
O8 S2 C50 100.0(6) . . ?
C50 S2 O1 86.0(4) . . ?
O6 S2 O8 115.8(6) . . ?
O6 S2 O1 131.9(5) . . ?
O6 S2 C50 108.5(4) . . ?
C38 N3 Ru 125.9(2) . . ?
C38 N3 C42 118.0(3) . . ?
C42 N3 Ru 116.1(2) . . ?
C32 N1 Ru 115.2(2) . . ?
C28 N1 Ru 126.9(2) . . ?
C28 N1 C32 117.6(3) . . ?
C47 N4 Ru 115.4(2) . . ?
C43 N4 Ru 125.1(3) . . ?
C43 N4 C47 119.2(3) . . ?
C37 N2 Ru 115.7(2) . . ?
C33 N2 Ru 125.4(2) . . ?
C33 N2 C37 118.9(3) . . ?
N3 C38 H38 118.5 . . ?
N3 C38 C39 123.1(3) . . ?
C39 C38 H38 118.5 . . ?
C17 C16 P2 117.4(3) . . ?
C21 C16 P2 123.8(3) . . ?
C21 C16 C17 118.7(3) . . ?
C9 C4 P1 120.1(3) . . ?
C5 C4 P1 121.5(3) . . ?
C5 C4 C9 118.4(3) . . ?
C15 C10 P1 118.4(3) . . ?
C15 C10 C11 118.8(3) . . ?
C11 C10 P1 122.8(3) . . ?
C23 C22 P2 120.9(3) . . ?
C27 C22 P2 120.2(3) . . ?
C27 C22 C23 118.9(3) . . ?
C48 O10 H10 109.5 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
N2 C37 C32 115.0(3) . . ?
N2 C37 C36 121.1(3) . . ?
C36 C37 C32 123.8(3) . . ?
N1 C32 C37 115.8(3) . . ?
N1 C32 C31 121.8(3) . . ?
C31 C32 C37 122.3(3) . . ?
N4 C47 C42 115.5(3) . . ?
N4 C47 C46 120.7(4) . . ?
C46 C47 C42 123.8(3) . . ?
N3 C42 C47 115.6(3) . . ?
N3 C42 C41 121.0(3) . . ?
C41 C42 C47 123.4(3) . . ?
N2 C33 H33 118.8 . . ?
N2 C33 C34 122.5(3) . . ?
C34 C33 H33 118.8 . . ?
C37 C36 H36 120.3 . . ?
C37 C36 C35 119.3(3) . . ?
C35 C36 H36 120.3 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.0(4) . . ?
C40 C39 H39 120.5 . . ?
N1 C28 H28 118.5 . . ?
N1 C28 C29 122.9(3) . . ?
C29 C28 H28 118.5 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(4) . . ?
C26 C27 H27 119.8 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.6(4) . . ?
C45 C46 H46 120.2 . . ?
C3 C2 Rh 69.4(3) . . ?
C C2 Rh 70.4(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
N4 C43 H43 118.8 . . ?
N4 C43 C44 122.4(4) . . ?
C44 C43 H43 118.8 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(3) . . ?
C35 C34 H34 120.7 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.7(4) . . ?
C20 C21 H21 120.1 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(4) . . ?
C45 C44 H44 120.6 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.6(4) . . ?
C30 C31 H31 120.2 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C3 C1 Rh 70.2(3) . . ?
C C1 Rh 69.2(3) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C46 C45 C44 119.4(4) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29 120.4 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 119.9 . . ?
C31 C30 H30 120.6 . . ?
C29 C30 C31 118.8(3) . . ?
C29 C30 H30 120.6 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
F3 C49 S1 111.0(4) . . ?
F3 C49 F1 107.3(4) . . ?
F4 C49 S1 112.2(3) . . ?
F4 C49 F3 107.2(5) . . ?
F4 C49 F1 108.5(4) . . ?
F1 C49 S1 110.3(4) . . ?
O10 C48 H48A 109.5 . . ?
O10 C48 H48B 109.5 . . ?
O10 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F5 C50 S2 107.6(4) . . ?
F5 C50 F6 100.2(6) . . ?
F7 C50 S2 122.5(6) . . ?
F7 C50 F5 121.2(7) . . ?
F7 C50 F6 99.7(6) . . ?
F6 C50 S2 99.7(5) . . ?
F2 C50 F8 91.0(7) . . ?
F2 C50 S3 121.1(6) . . ?
F8 C50 S3 103.3(5) . . ?
C2 C3 Rh 72.0(3) . . ?
C1 C3 Rh 73.5(3) . . ?
C1 C3 C2 119.8(6) . . ?
C2 C Rh 73.1(3) . . ?
C2 C C1 119.5(6) . . ?
C1 C Rh 72.3(3) . . ?
S3 O5 O9 34.0(4) . . ?
S3 O9 O5 51.6(6) . . ?
O5 S3 C50 92.3(6) . . ?
O9 S3 C50 140.7(9) . . ?
O9 S3 O5 94.4(8) . . ?
O9 S3 O7 105.2(11) . . ?
O7 S3 C50 105.2(9) . . ?
O7 S3 O5 118.7(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh P1 C4 C9 38.5(3) . . . . ?
Rh P1 C4 C5 -141.0(3) . . . . ?
Rh P1 C10 C15 5.9(3) . . . . ?
Rh P1 C10 C11 -171.5(2) . . . . ?
Rh P2 C16 C17 7.1(3) . . . . ?
Rh P2 C16 C21 -170.5(3) . . . . ?
Rh P2 C22 C23 27.6(3) . . . . ?
Rh P2 C22 C27 -149.8(2) . . . . ?
Rh C2 C3 C1 58.0(5) . . . . ?
Rh C2 C C1 -57.6(5) . . . . ?
Rh C1 C3 C2 -57.2(5) . . . . ?
Rh C1 C C2 57.9(5) . . . . ?
Ru P1 C4 C9 129.1(3) . . . . ?
Ru P1 C4 C5 -50.5(3) . . . . ?
Ru P1 C10 C15 -81.0(3) . . . . ?
Ru P1 C10 C11 101.6(3) . . . . ?
Ru P2 C16 C17 -79.5(3) . . . . ?
Ru P2 C16 C21 102.8(3) . . . . ?
Ru P2 C22 C23 116.8(3) . . . . ?
Ru P2 C22 C27 -60.6(3) . . . . ?
Ru N3 C38 C39 -178.6(3) . . . . ?
Ru N3 C42 C47 -3.0(4) . . . . ?
Ru N3 C42 C41 178.2(3) . . . . ?
Ru N1 C32 C37 -6.2(4) . . . . ?
Ru N1 C32 C31 174.6(3) . . . . ?
Ru N1 C28 C29 -174.8(3) . . . . ?
Ru N4 C47 C42 -2.2(4) . . . . ?
Ru N4 C47 C46 175.5(3) . . . . ?
Ru N4 C43 C44 -174.4(3) . . . . ?
Ru N2 C37 C32 4.6(4) . . . . ?
Ru N2 C37 C36 -176.9(3) . . . . ?
Ru N2 C33 C34 178.0(3) . . . . ?
P1 C4 C9 C8 -179.6(3) . . . . ?
P1 C4 C5 C6 178.4(3) . . . . ?
P1 C10 C15 C14 -177.1(3) . . . . ?
P1 C10 C11 C12 176.2(3) . . . . ?
P2 C16 C17 C18 -178.2(3) . . . . ?
P2 C16 C21 C20 178.4(3) . . . . ?
P2 C22 C23 C24 -177.4(3) . . . . ?
P2 C22 C27 C26 176.0(3) . . . . ?
N3 C38 C39 C40 1.0(5) . . . . ?
N3 C42 C41 C40 0.1(5) . . . . ?
N1 C32 C31 C30 0.6(6) . . . . ?
N1 C28 C29 C30 1.1(6) . . . . ?
O2 S1 C49 F3 -63.8(4) . . . . ?
O2 S1 C49 F4 176.1(4) . . . . ?
O2 S1 C49 F1 55.0(4) . . . . ?
N4 C47 C42 N3 3.4(4) . . . . ?
N4 C47 C42 C41 -177.9(3) . . . . ?
N4 C47 C46 C45 -2.0(6) . . . . ?
N4 C43 C44 C45 1.2(6) . . . . ?
N2 C37 C32 N1 1.1(4) . . . . ?
N2 C37 C32 C31 -179.8(3) . . . . ?
N2 C37 C36 C35 -1.4(5) . . . . ?
N2 C33 C34 C35 -0.7(6) . . . . ?
O4 S1 C49 F3 176.0(3) . . . . ?
O4 S1 C49 F4 55.9(5) . . . . ?
O4 S1 C49 F1 -65.2(4) . . . . ?
O3 S1 C49 F3 55.8(4) . . . . ?
O3 S1 C49 F4 -64.2(5) . . . . ?
O3 S1 C49 F1 174.7(3) . . . . ?
C38 N3 C42 C47 178.6(3) . . . . ?
C38 N3 C42 C41 -0.2(5) . . . . ?
C38 C39 C40 C41 -1.1(5) . . . . ?
C16 P2 C22 C23 -109.1(3) . . . . ?
C16 P2 C22 C27 73.4(3) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C16 C21 C20 C19 -0.4(7) . . . . ?
C4 P1 C10 C15 145.4(3) . . . . ?
C4 P1 C10 C11 -32.0(3) . . . . ?
C4 C9 C8 C7 0.7(6) . . . . ?
C10 P1 C4 C9 -97.7(3) . . . . ?
C10 P1 C4 C5 82.7(3) . . . . ?
C10 C15 C14 C13 1.0(5) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C22 P2 C16 C17 148.0(3) . . . . ?
C22 P2 C16 C21 -29.6(3) . . . . ?
C22 C23 C24 C25 1.5(6) . . . . ?
C22 C27 C26 C25 1.4(6) . . . . ?
C15 C10 C11 C12 -1.1(5) . . . . ?
C15 C14 C13 C12 -1.6(5) . . . . ?
C37 N2 C33 C34 -2.4(5) . . . . ?
C37 C32 C31 C30 -178.5(4) . . . . ?
C37 C36 C35 C34 -1.7(6) . . . . ?
C32 N1 C28 C29 -0.5(5) . . . . ?
C32 C37 C36 C35 176.9(3) . . . . ?
C32 C31 C30 C29 -0.1(7) . . . . ?
C47 N4 C43 C44 -1.8(6) . . . . ?
C47 C42 C41 C40 -178.6(3) . . . . ?
C47 C46 C45 C44 1.3(6) . . . . ?
C42 N3 C38 C39 -0.4(5) . . . . ?
C42 C47 C46 C45 175.5(4) . . . . ?
C42 C41 C40 C39 0.6(6) . . . . ?
C33 N2 C37 C32 -175.0(3) . . . . ?
C33 N2 C37 C36 3.5(5) . . . . ?
C33 C34 C35 C36 2.7(6) . . . . ?
C36 C37 C32 N1 -177.4(3) . . . . ?
C36 C37 C32 C31 1.8(5) . . . . ?
C28 N1 C32 C37 178.8(3) . . . . ?
C28 N1 C32 C31 -0.3(5) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C17 C16 C21 C20 0.8(6) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C23 C22 C27 C26 -1.4(5) . . . . ?
C23 C24 C25 C26 -1.6(6) . . . . ?
C14 C13 C12 C11 0.8(6) . . . . ?
C27 C22 C23 C24 0.0(5) . . . . ?
C27 C26 C25 C24 0.1(6) . . . . ?
C46 C47 C42 N3 -174.2(3) . . . . ?
C46 C47 C42 C41 4.5(6) . . . . ?
C11 C10 C15 C14 0.4(5) . . . . ?
C43 N4 C47 C42 -175.5(3) . . . . ?
C43 N4 C47 C46 2.2(5) . . . . ?
C43 C44 C45 C46 -0.9(7) . . . . ?
C21 C16 C17 C18 -0.4(5) . . . . ?
C21 C20 C19 C18 -0.3(7) . . . . ?
C9 C4 C5 C6 -1.2(6) . . . . ?
C6 C7 C8 C9 -0.2(7) . . . . ?
C7 C6 C5 C4 1.7(7) . . . . ?
C5 C4 C9 C8 0.0(6) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
O8 S2 C50 F5 -75.4(8) . . . . ?
O8 S2 C50 F7 72.4(10) . . . . ?
O8 S2 C50 F6 -179.5(6) . . . . ?
O1 S2 C50 F5 179.4(6) . . . . ?
O1 S2 C50 F7 -32.8(9) . . . . ?
O1 S2 C50 F6 75.3(5) . . . . ?
O6 S2 C50 F5 46.3(7) . . . . ?
O6 S2 C50 F7 -165.9(9) . . . . ?
O6 S2 C50 F6 -57.8(6) . . . . ?
F2 C50 S3 O5 -83.7(10) . . . . ?
F2 C50 S3 O9 16.0(16) . . . . ?
F2 C50 S3 O7 155.7(11) . . . . ?
F8 C50 S3 O5 176.9(7) . . . . ?
F8 C50 S3 O9 -83.3(13) . . . . ?
F8 C50 S3 O7 56.3(9) . . . . ?
O5 O9 S3 C50 -99.1(12) . . . . ?
O5 O9 S3 O7 121.3(10) . . . . ?
O9 O5 S3 C50 141.3(9) . . . . ?
O9 O5 S3 O7 -110.0(14) . . . . ?

_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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2367600'
loop_
_audit_author_name
_audit_author_address
'Shin Takemoto'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-08-13 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            'C50 H53 B2 F8 Fe Ir N4 P2'
_chemical_formula_weight         1193.57

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   10.3466(5)
_cell_length_b                   13.4938(6)
_cell_length_c                   19.4429(8)
_cell_angle_alpha                99.672(7)
_cell_angle_beta                 102.510(7)
_cell_angle_gamma                106.984(7)
_cell_volume                     2455.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    21779
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.40

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.138
_shelx_estimated_absorpt_T_min   0.367
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23696
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.058
_diffrn_reflns_theta_max         27.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11124
_reflns_number_gt                10074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+1.1094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11124
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.32358(2) 0.56766(2) 0.71863(2) 0.01257(3) Uani 1 1 d . . . . .
Fe1 Fe 0.07730(3) 0.45470(3) 0.86648(2) 0.01576(7) Uani 1 1 d . . . . .
P1 P 0.39350(6) 0.51877(5) 0.82874(3) 0.01271(11) Uani 1 1 d . . . . .
P2 P 0.07771(6) 0.49628(5) 0.69724(3) 0.01451(11) Uani 1 1 d . . . . .
N1 N 0.3493(2) 0.72152(16) 0.78283(11) 0.0187(4) Uani 1 1 d . . . . .
F7 F 0.85090(18) 1.19083(14) 1.08133(9) 0.0373(4) Uani 1 1 d . . . . .
F6 F 0.64151(19) 1.14339(17) 0.99658(11) 0.0470(5) Uani 1 1 d . . . . .
F8 F 0.8448(2) 1.19436(16) 0.96425(10) 0.0455(5) Uani 1 1 d . . . . .
F5 F 0.7754(3) 1.03634(16) 0.99485(12) 0.0622(6) Uani 1 1 d . . . . .
C11 C 0.2876(2) 0.51888(19) 0.89083(12) 0.0161(4) Uani 1 1 d . . . . .
C27 C 0.4278(2) 0.39299(18) 0.82118(13) 0.0169(4) Uani 1 1 d . . . . .
C16 C -0.0015(2) 0.4326(2) 0.75957(12) 0.0176(5) Uani 1 1 d . . . . .
F4 F 0.2975(2) 0.23885(19) 0.57400(13) 0.0639(6) Uani 1 1 d . . . . .
F2 F 0.4139(2) 0.2570(2) 0.49127(13) 0.0661(7) Uani 1 1 d . . . . .
C00F C -0.0180(2) 0.38563(19) 0.61649(12) 0.0180(5) Uani 1 1 d . . . . .
C00G C 0.0439(3) 0.3196(2) 0.58316(13) 0.0220(5) Uani 1 1 d . . . . .
H00G H 0.143492 0.338800 0.596488 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5299(2) 0.5566(2) 0.69691(13) 0.0182(5) Uani 1 1 d . . . . .
H2 H 0.581110 0.524217 0.731408 0.022 Uiso 1 1 calc R U . . .
F1 F 0.2105(2) 0.1190(2) 0.46765(13) 0.0693(7) Uani 1 1 d . . . . .
C21 C 0.5632(2) 0.61730(18) 0.88390(12) 0.0151(4) Uani 1 1 d . . . . .
C9 C 0.3776(3) 0.8075(2) 0.81513(14) 0.0225(5) Uani 1 1 d . . . . .
C5 C 0.2837(3) 0.5627(2) 0.59550(12) 0.0226(5) Uani 1 1 d . . . . .
H5 H 0.184924 0.519077 0.566047 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2293(2) 0.60076(19) 0.90963(12) 0.0180(5) Uani 1 1 d . . . . .
H15 H 0.237742 0.661791 0.890338 0.022 Uiso 1 1 calc R U . . .
C28 C 0.3985(3) 0.3206(2) 0.75486(14) 0.0220(5) Uani 1 1 d . . . . .
H28 H 0.352998 0.333685 0.711071 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6890(2) 0.6059(2) 0.87491(13) 0.0193(5) Uani 1 1 d . . . . .
H22 H 0.686962 0.542324 0.844370 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2979(3) 0.6648(2) 0.63013(13) 0.0218(5) Uani 1 1 d . . . . .
H6 H 0.207940 0.680571 0.620863 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5688(3) 0.7095(2) 0.93125(13) 0.0216(5) Uani 1 1 d . . . . .
H26 H 0.484361 0.717587 0.938736 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5657(3) 0.7430(2) 0.67680(14) 0.0217(5) Uani 1 1 d . . . . .
H8A H 0.598720 0.716985 0.635476 0.026 Uiso 1 1 calc R U . . .
H8B H 0.637587 0.812246 0.705813 0.026 Uiso 1 1 calc R U . . .
C17 C 0.0105(3) 0.3346(2) 0.77513(13) 0.0227(5) Uani 1 1 d . . . . .
H17 H 0.065287 0.296399 0.757252 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5547(2) 0.66372(19) 0.72381(13) 0.0173(5) Uani 1 1 d . . . . .
H1 H 0.619326 0.693999 0.774335 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5019(3) 0.5033(2) 0.61786(14) 0.0249(5) Uani 1 1 d . . . . .
H3A H 0.467496 0.424787 0.611464 0.030 Uiso 1 1 calc R U . . .
H3B H 0.591867 0.522710 0.604930 0.030 Uiso 1 1 calc R U . . .
C00V C 0.0013(2) 0.6002(2) 0.68591(13) 0.0184(5) Uani 1 1 d . . . . .
C14 C 0.1569(3) 0.5746(2) 0.96210(12) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.109136 0.615415 0.984161 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4274(3) 0.7616(2) 0.64675(14) 0.0224(5) Uani 1 1 d . . . . .
H7A H 0.419988 0.819710 0.682595 0.027 Uiso 1 1 calc R U . . .
H7B H 0.430517 0.786137 0.601718 0.027 Uiso 1 1 calc R U . . .
F3 F 0.4060(3) 0.1230(2) 0.54770(16) 0.0783(8) Uani 1 1 d . . . . .
C4 C 0.3941(3) 0.5328(2) 0.56464(13) 0.0261(6) Uani 1 1 d . . . . .
H4A H 0.445721 0.593775 0.547723 0.031 Uiso 1 1 calc R U . . .
H4B H 0.345294 0.471460 0.521641 0.031 Uiso 1 1 calc R U . . .
C19 C -0.1397(3) 0.3817(2) 0.83481(14) 0.0278(6) Uani 1 1 d . . . . .
H19 H -0.202046 0.380873 0.864294 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2489(2) 0.4418(2) 0.93283(13) 0.0218(5) Uani 1 1 d . . . . .
H12 H 0.272914 0.378867 0.931963 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8170(3) 0.6871(2) 0.91034(14) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.901909 0.679635 0.903053 0.031 Uiso 1 1 calc R U . . .
C013 C -0.1654(3) 0.3550(2) 0.59592(13) 0.0244(5) Uani 1 1 d . . . . .
H013 H -0.209513 0.398625 0.618452 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1684(3) 0.4776(2) 0.97568(13) 0.0256(6) Uani 1 1 d . . . . .
H13 H 0.128571 0.441883 1.008256 0.031 Uiso 1 1 calc R U . . .
C015 C -0.0390(3) 0.2258(2) 0.53058(14) 0.0285(6) Uani 1 1 d . . . . .
H015 H 0.004342 0.181358 0.508311 0.034 Uiso 1 1 calc R U . . .
C016 C 0.0187(3) 0.6784(2) 0.74779(14) 0.0236(5) Uani 1 1 d . . . . .
H016 H 0.063823 0.673599 0.794567 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4358(3) 0.2291(2) 0.75269(16) 0.0286(6) Uani 1 1 d . . . . .
H29 H 0.417847 0.180972 0.707264 0.034 Uiso 1 1 calc R U . . .
C018 C -0.0630(3) 0.6093(2) 0.61731(14) 0.0245(5) Uani 1 1 d . . . . .
H018 H -0.074168 0.557217 0.574919 0.029 Uiso 1 1 calc R U . . .
C20 C -0.0973(2) 0.4600(2) 0.79640(13) 0.0221(5) Uani 1 1 d . . . . .
H20 H -0.127015 0.520193 0.795172 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4941(2) 0.3720(2) 0.88544(14) 0.0201(5) Uani 1 1 d . . . . .
H32 H 0.516515 0.421525 0.930834 0.024 Uiso 1 1 calc R U . . .
C01B C -0.2472(3) 0.2622(2) 0.54323(14) 0.0306(6) Uani 1 1 d . . . . .
H01B H -0.346824 0.242828 0.529358 0.037 Uiso 1 1 calc R U . . .
C18 C -0.0741(3) 0.3051(2) 0.82205(14) 0.0283(6) Uani 1 1 d . . . . .
H18 H -0.084656 0.244055 0.841505 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5271(3) 0.2790(2) 0.88285(15) 0.0256(5) Uani 1 1 d . . . . .
H31 H 0.569121 0.263875 0.926567 0.031 Uiso 1 1 calc R U . . .
C01E C -0.1844(3) 0.1970(2) 0.51049(15) 0.0319(6) Uani 1 1 d . . . . .
H01E H -0.240763 0.132888 0.474501 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6973(3) 0.7894(2) 0.96746(16) 0.0320(6) Uani 1 1 d . . . . .
H25 H 0.700583 0.851603 1.000045 0.038 Uiso 1 1 calc R U . . .
C01G C -0.1107(3) 0.6949(2) 0.61122(16) 0.0302(6) Uani 1 1 d . . . . .
H01G H -0.154640 0.700947 0.564597 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4988(3) 0.2080(2) 0.81637(16) 0.0288(6) Uani 1 1 d . . . . .
H30 H 0.522592 0.144972 0.814602 0.035 Uiso 1 1 calc R U . . .
N2 N -0.2519(4) 0.0686(3) 0.3119(2) 0.0600(9) Uani 1 1 d . . . . .
C24 C 0.8206(3) 0.7787(2) 0.95623(17) 0.0340(6) Uani 1 1 d . . . . .
H24 H 0.908037 0.834418 0.980104 0.041 Uiso 1 1 calc R U . . .
C01K C -0.0300(3) 0.7630(2) 0.74081(17) 0.0321(6) Uani 1 1 d . . . . .
H01K H -0.019185 0.815435 0.782911 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4176(4) 0.9175(2) 0.85615(17) 0.0406(8) Uani 1 1 d . . . . .
H10A H 0.343257 0.946309 0.839161 0.061 Uiso 1 1 calc R U . . .
H10B H 0.505791 0.960509 0.849041 0.061 Uiso 1 1 calc R U . . .
H10C H 0.430828 0.919844 0.907934 0.061 Uiso 1 1 calc R U . . .
C01M C -0.0944(3) 0.7710(2) 0.67259(18) 0.0330(6) Uani 1 1 d . . . . .
H01M H -0.127427 0.828940 0.668070 0.040 Uiso 1 1 calc R U . . .
B2 B 0.7773(4) 1.1406(3) 1.00848(18) 0.0298(7) Uani 1 1 d . . . . .
C33 C -0.1872(4) 0.0233(3) 0.33736(19) 0.0422(8) Uani 1 1 d . . . . .
N4 N 0.6621(4) 0.0116(3) 0.7605(2) 0.0696(10) Uani 1 1 d . . . . .
B1 B 0.3337(3) 0.1825(3) 0.51941(17) 0.0281(6) Uani 1 1 d . . . . .
C37 C 0.6721(4) 0.0405(3) 0.7092(2) 0.0500(9) Uani 1 1 d . . . . .
C36 C 0.9514(5) 0.9986(4) 0.8748(2) 0.0669(12) Uani 1 1 d . . . . .
H36A H 0.870697 0.939543 0.841071 0.100 Uiso 1 1 calc R U . . .
H36B H 0.917878 1.043696 0.906496 0.100 Uiso 1 1 calc R U . . .
H36C H 1.013579 0.969677 0.904465 0.100 Uiso 1 1 calc R U . . .
C34 C -0.1034(4) -0.0357(3) 0.3692(3) 0.0647(12) Uani 1 1 d . . . . .
H34A H -0.110912 -0.097331 0.331769 0.097 Uiso 1 1 calc R U . . .
H34B H -0.137954 -0.060651 0.408474 0.097 Uiso 1 1 calc R U . . .
H34C H -0.004639 0.011005 0.388693 0.097 Uiso 1 1 calc R U . . .
C35 C 1.0263(7) 1.0603(5) 0.8350(3) 0.0879(17) Uani 1 1 d . . . . .
C38 C 0.6848(7) 0.0754(5) 0.6465(3) 0.0926(17) Uani 1 1 d . . . . .
H38A H 0.677197 0.015199 0.607905 0.139 Uiso 1 1 calc R U . . .
H38B H 0.776586 0.131546 0.656979 0.139 Uiso 1 1 calc R U . . .
H38C H 0.609671 0.103969 0.630503 0.139 Uiso 1 1 calc R U . . .
N3 N 1.0793(9) 1.1095(6) 0.8007(5) 0.168(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.145(2) . ?
Ir1 C2 2.306(2) . ?
Ir1 C5 2.325(2) . ?
Ir1 C1 2.334(2) . ?
Ir1 C6 2.348(2) . ?
Ir1 P2 2.3554(6) . ?
Ir1 P1 2.3715(6) . ?
Fe1 C16 1.997(2) . ?
Fe1 C11 2.006(2) . ?
Fe1 C17 2.026(3) . ?
Fe1 C12 2.028(2) . ?
Fe1 C15 2.031(2) . ?
Fe1 C20 2.042(2) . ?
Fe1 C13 2.058(2) . ?
Fe1 C18 2.063(3) . ?
Fe1 C19 2.073(3) . ?
Fe1 C14 2.074(2) . ?
P1 C11 1.798(2) . ?
P1 C27 1.822(2) . ?
P1 C21 1.829(2) . ?
P2 C16 1.802(2) . ?
P2 C00V 1.821(2) . ?
P2 C00F 1.830(2) . ?
N1 C9 1.142(3) . ?
F7 B2 1.398(4) . ?
F6 B2 1.386(4) . ?
F8 B2 1.388(4) . ?
F5 B2 1.381(4) . ?
C11 C15 1.438(3) . ?
C11 C12 1.447(3) . ?
C27 C28 1.394(3) . ?
C27 C32 1.405(3) . ?
C16 C20 1.437(3) . ?
C16 C17 1.439(3) . ?
F4 B1 1.383(4) . ?
F2 B1 1.376(4) . ?
C00F C00G 1.394(3) . ?
C00F C013 1.403(3) . ?
C00G C015 1.390(4) . ?
C00G H00G 0.9500 . ?
C2 C1 1.379(3) . ?
C2 C3 1.509(3) . ?
C2 H2 1.0000 . ?
F1 B1 1.374(4) . ?
C21 C26 1.396(3) . ?
C21 C22 1.397(3) . ?
C9 C10 1.453(4) . ?
C5 C6 1.379(4) . ?
C5 C4 1.520(4) . ?
C5 H5 1.0000 . ?
C15 C14 1.423(3) . ?
C15 H15 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C6 C7 1.502(3) . ?
C6 H6 1.0000 . ?
C26 C25 1.388(4) . ?
C26 H26 0.9500 . ?
C8 C1 1.515(3) . ?
C8 C7 1.533(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C17 C18 1.422(3) . ?
C17 H17 0.9500 . ?
C1 H1 1.0000 . ?
C3 C4 1.540(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C00V C018 1.398(3) . ?
C00V C016 1.401(4) . ?
C14 C13 1.411(4) . ?
C14 H14 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
F3 B1 1.352(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C19 C18 1.410(4) . ?
C19 C20 1.416(4) . ?
C19 H19 0.9500 . ?
C12 C13 1.423(4) . ?
C12 H12 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C013 C01B 1.382(4) . ?
C013 H013 0.9500 . ?
C13 H13 0.9500 . ?
C015 C01E 1.385(4) . ?
C015 H015 0.9500 . ?
C016 C01K 1.391(4) . ?
C016 H016 0.9500 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C018 C01G 1.396(4) . ?
C018 H018 0.9500 . ?
C20 H20 0.9500 . ?
C32 C31 1.390(3) . ?
C32 H32 0.9500 . ?
C01B C01E 1.388(4) . ?
C01B H01B 0.9500 . ?
C18 H18 0.9500 . ?
C31 C30 1.389(4) . ?
C31 H31 0.9500 . ?
C01E H01E 0.9500 . ?
C25 C24 1.383(4) . ?
C25 H25 0.9500 . ?
C01G C01M 1.380(4) . ?
C01G H01G 0.9500 . ?
C30 H30 0.9500 . ?
N2 C33 1.123(5) . ?
C24 H24 0.9500 . ?
C01K C01M 1.386(4) . ?
C01K H01K 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C01M H01M 0.9500 . ?
C33 C34 1.451(5) . ?
N4 C37 1.145(5) . ?
C37 C38 1.398(6) . ?
C36 C35 1.412(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N3 1.132(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N1 Ir1 C2 112.94(8) . . ?
N1 Ir1 C5 112.18(9) . . ?
C2 Ir1 C5 77.42(9) . . ?
N1 Ir1 C1 79.15(8) . . ?
C2 Ir1 C1 34.57(9) . . ?
C5 Ir1 C1 83.03(8) . . ?
N1 Ir1 C6 77.87(8) . . ?
C2 Ir1 C6 90.48(8) . . ?
C5 Ir1 C6 34.31(9) . . ?
C1 Ir1 C6 76.01(8) . . ?
N1 Ir1 P2 95.89(6) . . ?
C2 Ir1 P2 150.82(6) . . ?
C5 Ir1 P2 87.95(6) . . ?
C1 Ir1 P2 167.11(6) . . ?
C6 Ir1 P2 91.35(6) . . ?
N1 Ir1 P1 87.97(5) . . ?
C2 Ir1 P1 87.21(6) . . ?
C5 Ir1 P1 158.17(7) . . ?
C1 Ir1 P1 93.13(6) . . ?
C6 Ir1 P1 163.48(7) . . ?
P2 Ir1 P1 98.62(2) . . ?
C16 Fe1 C11 107.90(9) . . ?
C16 Fe1 C17 41.90(10) . . ?
C11 Fe1 C17 107.87(10) . . ?
C16 Fe1 C12 136.40(10) . . ?
C11 Fe1 C12 42.04(9) . . ?
C17 Fe1 C12 107.77(11) . . ?
C16 Fe1 C15 110.51(10) . . ?
C11 Fe1 C15 41.72(9) . . ?
C17 Fe1 C15 138.49(10) . . ?
C12 Fe1 C15 69.76(10) . . ?
C16 Fe1 C20 41.67(9) . . ?
C11 Fe1 C20 138.82(9) . . ?
C17 Fe1 C20 69.31(11) . . ?
C12 Fe1 C20 177.03(11) . . ?
C15 Fe1 C20 112.73(10) . . ?
C16 Fe1 C13 177.02(10) . . ?
C11 Fe1 C13 69.33(9) . . ?
C17 Fe1 C13 137.29(11) . . ?
C12 Fe1 C13 40.75(10) . . ?
C15 Fe1 C13 68.28(10) . . ?
C20 Fe1 C13 141.23(10) . . ?
C16 Fe1 C18 69.37(10) . . ?
C11 Fe1 C18 137.12(11) . . ?
C17 Fe1 C18 40.69(10) . . ?
C12 Fe1 C18 109.46(11) . . ?
C15 Fe1 C18 178.82(11) . . ?
C20 Fe1 C18 68.02(11) . . ?
C13 Fe1 C18 111.78(11) . . ?
C16 Fe1 C19 69.06(9) . . ?
C11 Fe1 C19 176.03(10) . . ?
C17 Fe1 C19 68.17(11) . . ?
C12 Fe1 C19 138.61(11) . . ?
C15 Fe1 C19 141.28(11) . . ?
C20 Fe1 C19 40.24(10) . . ?
C13 Fe1 C19 113.66(10) . . ?
C18 Fe1 C19 39.87(12) . . ?
C16 Fe1 C14 140.67(11) . . ?
C11 Fe1 C14 69.21(9) . . ?
C17 Fe1 C14 176.27(11) . . ?
C12 Fe1 C14 68.52(11) . . ?
C15 Fe1 C14 40.55(9) . . ?
C20 Fe1 C14 114.40(11) . . ?
C13 Fe1 C14 39.94(11) . . ?
C18 Fe1 C14 140.19(10) . . ?
C19 Fe1 C14 114.76(10) . . ?
C11 P1 C27 105.88(11) . . ?
C11 P1 C21 101.89(11) . . ?
C27 P1 C21 102.93(11) . . ?
C11 P1 Ir1 118.46(8) . . ?
C27 P1 Ir1 116.70(8) . . ?
C21 P1 Ir1 108.91(7) . . ?
C16 P2 C00V 104.75(11) . . ?
C16 P2 C00F 96.18(11) . . ?
C00V P2 C00F 105.76(11) . . ?
C16 P2 Ir1 122.32(8) . . ?
C00V P2 Ir1 109.65(8) . . ?
C00F P2 Ir1 116.29(8) . . ?
C9 N1 Ir1 171.96(19) . . ?
C15 C11 C12 107.1(2) . . ?
C15 C11 P1 124.87(17) . . ?
C12 C11 P1 127.94(18) . . ?
C15 C11 Fe1 70.07(13) . . ?
C12 C11 Fe1 69.79(13) . . ?
P1 C11 Fe1 126.95(12) . . ?
C28 C27 C32 119.2(2) . . ?
C28 C27 P1 123.12(18) . . ?
C32 C27 P1 117.61(18) . . ?
C20 C16 C17 107.1(2) . . ?
C20 C16 P2 128.62(19) . . ?
C17 C16 P2 123.98(18) . . ?
C20 C16 Fe1 70.83(13) . . ?
C17 C16 Fe1 70.13(13) . . ?
P2 C16 Fe1 128.99(13) . . ?
C00G C00F C013 118.5(2) . . ?
C00G C00F P2 123.73(18) . . ?
C013 C00F P2 116.76(19) . . ?
C015 C00G C00F 120.6(2) . . ?
C015 C00G H00G 119.7 . . ?
C00F C00G H00G 119.7 . . ?
C1 C2 C3 124.8(2) . . ?
C1 C2 Ir1 73.86(13) . . ?
C3 C2 Ir1 109.59(16) . . ?
C1 C2 H2 113.8 . . ?
C3 C2 H2 113.8 . . ?
Ir1 C2 H2 113.8 . . ?
C26 C21 C22 118.9(2) . . ?
C26 C21 P1 120.33(17) . . ?
C22 C21 P1 120.53(18) . . ?
N1 C9 C10 178.4(3) . . ?
C6 C5 C4 124.8(2) . . ?
C6 C5 Ir1 73.74(13) . . ?
C4 C5 Ir1 112.20(16) . . ?
C6 C5 H5 113.2 . . ?
C4 C5 H5 113.2 . . ?
Ir1 C5 H5 113.2 . . ?
C14 C15 C11 108.2(2) . . ?
C14 C15 Fe1 71.35(14) . . ?
C11 C15 Fe1 68.21(13) . . ?
C14 C15 H15 125.9 . . ?
C11 C15 H15 125.9 . . ?
Fe1 C15 H15 126.1 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C5 C6 C7 125.1(2) . . ?
C5 C6 Ir1 71.95(13) . . ?
C7 C6 Ir1 110.14(15) . . ?
C5 C6 H6 113.9 . . ?
C7 C6 H6 114.0 . . ?
Ir1 C6 H6 113.9 . . ?
C25 C26 C21 120.3(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C1 C8 C7 114.27(19) . . ?
C1 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C1 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C18 C17 C16 107.8(2) . . ?
C18 C17 Fe1 71.05(15) . . ?
C16 C17 Fe1 67.97(13) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe1 C17 H17 126.4 . . ?
C2 C1 C8 122.9(2) . . ?
C2 C1 Ir1 71.57(13) . . ?
C8 C1 Ir1 113.81(15) . . ?
C2 C1 H1 113.9 . . ?
C8 C1 H1 113.9 . . ?
Ir1 C1 H1 113.9 . . ?
C2 C3 C4 114.6(2) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C018 C00V C016 119.3(2) . . ?
C018 C00V P2 122.0(2) . . ?
C016 C00V P2 118.38(18) . . ?
C13 C14 C15 108.1(2) . . ?
C13 C14 Fe1 69.41(15) . . ?
C15 C14 Fe1 68.10(14) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Fe1 C14 H14 128.1 . . ?
C6 C7 C8 114.2(2) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C5 C4 C3 115.19(19) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C18 C19 C20 108.7(2) . . ?
C18 C19 Fe1 69.70(15) . . ?
C20 C19 Fe1 68.70(14) . . ?
C18 C19 H19 125.7 . . ?
C20 C19 H19 125.7 . . ?
Fe1 C19 H19 127.5 . . ?
C13 C12 C11 107.3(2) . . ?
C13 C12 Fe1 70.75(14) . . ?
C11 C12 Fe1 68.17(13) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
Fe1 C12 H12 126.3 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C01B C013 C00F 120.7(3) . . ?
C01B C013 H013 119.7 . . ?
C00F C013 H013 119.7 . . ?
C14 C13 C12 109.2(2) . . ?
C14 C13 Fe1 70.65(14) . . ?
C12 C13 Fe1 68.50(14) . . ?
C14 C13 H13 125.4 . . ?
C12 C13 H13 125.4 . . ?
Fe1 C13 H13 127.0 . . ?
C01E C015 C00G 120.3(3) . . ?
C01E C015 H015 119.8 . . ?
C00G C015 H015 119.8 . . ?
C01K C016 C00V 120.1(2) . . ?
C01K C016 H016 120.0 . . ?
C00V C016 H016 120.0 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C01G C018 C00V 119.9(3) . . ?
C01G C018 H018 120.1 . . ?
C00V C018 H018 120.1 . . ?
C19 C20 C16 108.0(2) . . ?
C19 C20 Fe1 71.06(15) . . ?
C16 C20 Fe1 67.50(13) . . ?
C19 C20 H20 126.0 . . ?
C16 C20 H20 126.0 . . ?
Fe1 C20 H20 127.0 . . ?
C31 C32 C27 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C013 C01B C01E 120.3(3) . . ?
C013 C01B H01B 119.8 . . ?
C01E C01B H01B 119.8 . . ?
C19 C18 C17 108.4(2) . . ?
C19 C18 Fe1 70.43(15) . . ?
C17 C18 Fe1 68.26(14) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
Fe1 C18 H18 127.1 . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C015 C01E C01B 119.6(3) . . ?
C015 C01E H01E 120.2 . . ?
C01B C01E H01E 120.2 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C01M C01G C018 120.3(3) . . ?
C01M C01G H01G 119.8 . . ?
C018 C01G H01G 119.8 . . ?
C29 C30 C31 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C01M C01K C016 120.2(3) . . ?
C01M C01K H01K 119.9 . . ?
C016 C01K H01K 119.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C01G C01M C01K 120.2(3) . . ?
C01G C01M H01M 119.9 . . ?
C01K C01M H01M 119.9 . . ?
F5 B2 F6 110.7(3) . . ?
F5 B2 F8 109.8(3) . . ?
F6 B2 F8 110.0(2) . . ?
F5 B2 F7 108.5(3) . . ?
F6 B2 F7 108.5(3) . . ?
F8 B2 F7 109.3(3) . . ?
N2 C33 C34 179.2(4) . . ?
F3 B1 F1 111.2(3) . . ?
F3 B1 F2 111.7(3) . . ?
F1 B1 F2 110.6(3) . . ?
F3 B1 F4 109.2(3) . . ?
F1 B1 F4 107.2(3) . . ?
F2 B1 F4 106.7(3) . . ?
N4 C37 C38 179.6(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 176.1(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C27 P1 C11 C15 -176.4(2) . . . . ?
C21 P1 C11 C15 76.3(2) . . . . ?
Ir1 P1 C11 C15 -43.1(2) . . . . ?
C27 P1 C11 C12 6.1(2) . . . . ?
C21 P1 C11 C12 -101.3(2) . . . . ?
Ir1 P1 C11 C12 139.35(19) . . . . ?
C27 P1 C11 Fe1 -86.13(16) . . . . ?
C21 P1 C11 Fe1 166.55(14) . . . . ?
Ir1 P1 C11 Fe1 47.15(18) . . . . ?
C11 P1 C27 C28 126.2(2) . . . . ?
C21 P1 C27 C28 -127.2(2) . . . . ?
Ir1 P1 C27 C28 -8.1(2) . . . . ?
C11 P1 C27 C32 -57.4(2) . . . . ?
C21 P1 C27 C32 49.2(2) . . . . ?
Ir1 P1 C27 C32 168.35(15) . . . . ?
C00V P2 C16 C20 -3.4(2) . . . . ?
C00F P2 C16 C20 -111.5(2) . . . . ?
Ir1 P2 C16 C20 121.9(2) . . . . ?
C00V P2 C16 C17 169.5(2) . . . . ?
C00F P2 C16 C17 61.4(2) . . . . ?
Ir1 P2 C16 C17 -65.2(2) . . . . ?
C00V P2 C16 Fe1 -99.48(17) . . . . ?
C00F P2 C16 Fe1 152.40(17) . . . . ?
Ir1 P2 C16 Fe1 25.8(2) . . . . ?
C16 P2 C00F C00G -108.0(2) . . . . ?
C00V P2 C00F C00G 144.7(2) . . . . ?
Ir1 P2 C00F C00G 22.8(2) . . . . ?
C16 P2 C00F C013 60.2(2) . . . . ?
C00V P2 C00F C013 -47.1(2) . . . . ?
Ir1 P2 C00F C013 -169.04(16) . . . . ?
C013 C00F C00G C015 0.2(4) . . . . ?
P2 C00F C00G C015 168.2(2) . . . . ?
C11 P1 C21 C26 -38.4(2) . . . . ?
C27 P1 C21 C26 -148.02(18) . . . . ?
Ir1 P1 C21 C26 87.51(18) . . . . ?
C11 P1 C21 C22 146.91(18) . . . . ?
C27 P1 C21 C22 37.3(2) . . . . ?
Ir1 P1 C21 C22 -87.15(18) . . . . ?
C12 C11 C15 C14 0.1(3) . . . . ?
P1 C11 C15 C14 -177.84(17) . . . . ?
Fe1 C11 C15 C14 60.38(17) . . . . ?
C12 C11 C15 Fe1 -60.24(16) . . . . ?
P1 C11 C15 Fe1 121.78(18) . . . . ?
C32 C27 C28 C29 -0.5(4) . . . . ?
P1 C27 C28 C29 175.86(19) . . . . ?
C26 C21 C22 C23 -2.5(3) . . . . ?
P1 C21 C22 C23 172.18(18) . . . . ?
C4 C5 C6 C7 -3.7(4) . . . . ?
Ir1 C5 C6 C7 102.3(2) . . . . ?
C4 C5 C6 Ir1 -106.1(2) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
P1 C21 C26 C25 -173.3(2) . . . . ?
C20 C16 C17 C18 -1.4(3) . . . . ?
P2 C16 C17 C18 -175.58(18) . . . . ?
Fe1 C16 C17 C18 60.15(18) . . . . ?
C20 C16 C17 Fe1 -61.54(16) . . . . ?
P2 C16 C17 Fe1 124.27(18) . . . . ?
C3 C2 C1 C8 -4.0(4) . . . . ?
Ir1 C2 C1 C8 -106.9(2) . . . . ?
C3 C2 C1 Ir1 102.9(2) . . . . ?
C7 C8 C1 C2 94.2(3) . . . . ?
C7 C8 C1 Ir1 11.5(3) . . . . ?
C1 C2 C3 C4 -46.3(3) . . . . ?
Ir1 C2 C3 C4 37.3(3) . . . . ?
C16 P2 C00V C018 -127.4(2) . . . . ?
C00F P2 C00V C018 -26.4(2) . . . . ?
Ir1 P2 C00V C018 99.70(19) . . . . ?
C16 P2 C00V C016 58.2(2) . . . . ?
C00F P2 C00V C016 159.14(19) . . . . ?
Ir1 P2 C00V C016 -74.74(19) . . . . ?
C11 C15 C14 C13 -0.5(3) . . . . ?
Fe1 C15 C14 C13 57.97(18) . . . . ?
C11 C15 C14 Fe1 -58.43(16) . . . . ?
C5 C6 C7 C8 -43.6(3) . . . . ?
Ir1 C6 C7 C8 38.1(3) . . . . ?
C1 C8 C7 C6 -33.5(3) . . . . ?
C6 C5 C4 C3 89.8(3) . . . . ?
Ir1 C5 C4 C3 4.7(3) . . . . ?
C2 C3 C4 C5 -28.5(3) . . . . ?
C15 C11 C12 C13 0.2(3) . . . . ?
P1 C11 C12 C13 178.12(19) . . . . ?
Fe1 C11 C12 C13 -60.20(17) . . . . ?
C15 C11 C12 Fe1 60.41(16) . . . . ?
P1 C11 C12 Fe1 -121.7(2) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C00G C00F C013 C01B -0.7(4) . . . . ?
P2 C00F C013 C01B -169.5(2) . . . . ?
C15 C14 C13 C12 0.6(3) . . . . ?
Fe1 C14 C13 C12 57.77(18) . . . . ?
C15 C14 C13 Fe1 -57.17(17) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
Fe1 C12 C13 C14 -59.07(18) . . . . ?
C11 C12 C13 Fe1 58.57(17) . . . . ?
C00F C00G C015 C01E 0.2(4) . . . . ?
C018 C00V C016 C01K 1.2(4) . . . . ?
P2 C00V C016 C01K 175.8(2) . . . . ?
C27 C28 C29 C30 1.7(4) . . . . ?
C016 C00V C018 C01G -0.9(4) . . . . ?
P2 C00V C018 C01G -175.25(19) . . . . ?
C18 C19 C20 C16 -0.8(3) . . . . ?
Fe1 C19 C20 C16 57.54(16) . . . . ?
C18 C19 C20 Fe1 -58.33(19) . . . . ?
C17 C16 C20 C19 1.3(3) . . . . ?
P2 C16 C20 C19 175.17(19) . . . . ?
Fe1 C16 C20 C19 -59.75(17) . . . . ?
C17 C16 C20 Fe1 61.09(16) . . . . ?
P2 C16 C20 Fe1 -125.1(2) . . . . ?
C28 C27 C32 C31 -1.4(3) . . . . ?
P1 C27 C32 C31 -177.94(19) . . . . ?
C00F C013 C01B C01E 0.8(4) . . . . ?
C20 C19 C18 C17 -0.1(3) . . . . ?
Fe1 C19 C18 C17 -57.81(18) . . . . ?
C20 C19 C18 Fe1 57.73(18) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
Fe1 C17 C18 C19 59.14(19) . . . . ?
C16 C17 C18 Fe1 -58.23(17) . . . . ?
C27 C32 C31 C30 2.1(4) . . . . ?
C00G C015 C01E C01B -0.1(4) . . . . ?
C013 C01B C01E C015 -0.4(4) . . . . ?
C21 C26 C25 C24 0.7(4) . . . . ?
C00V C018 C01G C01M 0.2(4) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C32 C31 C30 C29 -0.9(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C26 C25 C24 C23 -1.7(4) . . . . ?
C00V C016 C01K C01M -0.8(4) . . . . ?
C018 C01G C01M C01K 0.2(4) . . . . ?
C016 C01K C01M C01G 0.1(4) . . . . ?

_refine_diff_density_max         1.133
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2347095'
loop_
_audit_author_name
_audit_author_address
'Shin Takemoto'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 Ir N7 P2 Ru, 2(B F4), C4 H10 O'
_chemical_formula_sum            'C54 H53 B2 F8 Ir N7 O P2 Ru'
_chemical_formula_weight         1344.86
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
O O 0.0106 0.0060 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5215(5)
_cell_length_b                   24.1984(11)
_cell_length_c                   22.4372(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.811(7)
_cell_angle_gamma                90
_cell_volume                     5700.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33382
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         3.073
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8520
_reflns_number_total             12980
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.059
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         12980
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+129.6750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B,H26C} of C26, All C(H,H) groups
 At 1.5 times of:
  {H22A,H22B,H22C} of C22, {H53A,H53B,H53C} of C53, {H24A,H24B,H24C} of C24B,
  {H55A,H55B,H55C} of C55
2. Restrained distances
 F3-B7 \\sim F3A-B7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(F16) = Uiso(F16A)
Uiso(F3A) = Uiso(F3)
4. Others
 Fixed Sof: F3(0.6372) F16(0.61484) F16A(0.38516) F3A(0.3628)
5.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C56(H56A,H56B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), 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)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C24B(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68701(5) 0.20604(2) 0.41793(2) 0.04114(16) Uani 1 1 d . . . . .
Ru1 Ru 0.77584(8) 0.33074(4) 0.47681(4) 0.0330(2) Uani 1 1 d . . . . .
P1 P 0.8471(3) 0.23973(14) 0.48470(13) 0.0373(7) Uani 1 1 d . . . . .
P2 P 0.7201(3) 0.29462(14) 0.38366(13) 0.0373(7) Uani 1 1 d . . . . .
F1 F 1.1715(11) 0.3327(6) 0.6149(5) 0.108(4) Uani 1 1 d . . . . .
F2 F 1.3090(7) 0.3875(4) 0.6669(4) 0.073(3) Uani 1 1 d . . . . .
F5 F 1.1049(8) 0.4153(4) 0.6490(5) 0.082(3) Uani 1 1 d . . . . .
F4 F 1.1493(10) 0.3465(5) 0.7129(5) 0.095(4) Uani 1 1 d . . . . .
O83 O 0.292(3) 0.5592(12) 0.9044(12) 0.198(10) Uiso 1 1 d . . . . .
N1 N 0.6180(9) 0.2894(4) 0.5023(4) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.7597(9) 0.3578(4) 0.5667(4) 0.035(2) Uani 1 1 d . . . . .
N3 N 0.6919(9) 0.4073(4) 0.4546(4) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.9313(9) 0.3800(4) 0.4621(4) 0.037(2) Uani 1 1 d . . . . .
N5 N 0.5394(11) 0.1868(6) 0.3521(6) 0.058(3) Uani 1 1 d . . . . .
N6 N 0.6660(13) 0.1271(6) 0.4583(7) 0.066(4) Uani 1 1 d . . . . .
N7 N 0.8104(10) 0.1654(5) 0.3629(5) 0.051(3) Uani 1 1 d . . . . .
C1 C 0.5749(11) 0.2417(6) 0.4753(5) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.4587(12) 0.2197(6) 0.4940(6) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.425368 0.186809 0.475867 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3933(12) 0.2447(6) 0.5375(6) 0.053(3) Uani 1 1 d . . . . .
H3 H 0.311592 0.231327 0.546177 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4466(12) 0.2897(5) 0.5692(6) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.406012 0.305979 0.601473 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5626(11) 0.3094(5) 0.5510(5) 0.036(3) Uani 1 1 d . . . . .
C6 C 0.8397(11) 0.3922(5) 0.5980(5) 0.040(3) Uani 1 1 d . . . . .
H6 H 0.922940 0.397614 0.585012 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8057(12) 0.4196(6) 0.6478(5) 0.043(3) Uani 1 1 d . . . . .
H7 H 0.865964 0.442248 0.669650 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6855(12) 0.4143(6) 0.6659(5) 0.045(3) Uani 1 1 d . . . . .
H8 H 0.658308 0.435325 0.698510 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6038(11) 0.3775(5) 0.6357(5) 0.039(3) Uani 1 1 d . . . . .
H9 H 0.521602 0.370700 0.649218 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6428(12) 0.3505(5) 0.5854(5) 0.038(3) Uani 1 1 d . . . . .
C11 C 0.5653(11) 0.4196(6) 0.4548(5) 0.040(3) Uani 1 1 d . . . . .
H11 H 0.509546 0.392657 0.469418 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5154(13) 0.4687(6) 0.4350(7) 0.053(3) Uani 1 1 d . . . . .
H12 H 0.426543 0.475464 0.435378 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5966(14) 0.5088(7) 0.4143(8) 0.063(4) Uani 1 1 d . . . . .
H13 H 0.564148 0.543256 0.399932 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7269(13) 0.4972(6) 0.4151(7) 0.055(4) Uani 1 1 d . . . . .
H14 H 0.783954 0.524077 0.401293 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7723(11) 0.4475(5) 0.4355(5) 0.040(3) Uani 1 1 d . . . . .
C16 C 1.0558(11) 0.3658(5) 0.4760(6) 0.041(3) Uani 1 1 d . . . . .
H16 H 1.074270 0.330552 0.493107 0.050 Uiso 1 1 calc R U . . .
C17 C 1.1553(12) 0.4011(6) 0.4658(7) 0.053(3) Uani 1 1 d . . . . .
H17 H 1.241078 0.390350 0.475462 0.064 Uiso 1 1 calc R U . . .
C18 C 1.1275(14) 0.4516(7) 0.4415(8) 0.064(4) Uani 1 1 d . . . . .
H18 H 1.194410 0.475902 0.432439 0.076 Uiso 1 1 calc R U . . .
C19 C 1.0016(13) 0.4676(6) 0.4300(8) 0.058(4) Uani 1 1 d . . . . .
H19 H 0.981797 0.503196 0.414002 0.070 Uiso 1 1 calc R U . . .
C20 C 0.9073(11) 0.4320(6) 0.4419(5) 0.042(3) Uani 1 1 d . . . . .
C21 C 0.4699(14) 0.1755(7) 0.3150(7) 0.057(4) Uani 1 1 d . . . . .
C22 C 0.3772(13) 0.1651(7) 0.2635(7) 0.060(4) Uani 1 1 d . . . . .
H22A H 0.422572 0.162246 0.226867 0.090 Uiso 1 1 calc R U . . .
H22B H 0.316189 0.195744 0.259668 0.090 Uiso 1 1 calc R U . . .
H22C H 0.331495 0.130569 0.269899 0.090 Uiso 1 1 calc R U . . .
C25 C 0.8787(14) 0.1432(7) 0.3341(7) 0.056(4) Uani 1 1 d . . . . .
C26 C 0.9668(15) 0.1174(9) 0.2947(8) 0.082(6) Uani 1 1 d . . . . .
H26A H 1.018092 0.146089 0.276881 0.098 Uiso 1 1 calc R U . . .
H26B H 0.918260 0.097126 0.262958 0.098 Uiso 1 1 calc R U . . .
H26C H 1.022919 0.091840 0.317763 0.098 Uiso 1 1 calc R U . . .
C27 C 0.9983(12) 0.2106(5) 0.4609(5) 0.041(3) Uani 1 1 d . . . . .
C28 C 1.0624(12) 0.2371(6) 0.4172(6) 0.045(3) Uani 1 1 d . . . . .
H28 H 1.038031 0.272980 0.403477 0.054 Uiso 1 1 calc R U . . .
C29 C 1.1667(12) 0.2085(7) 0.3935(7) 0.054(4) Uani 1 1 d . . . . .
H29 H 1.212458 0.226229 0.363849 0.065 Uiso 1 1 calc R U . . .
C30 C 1.2031(12) 0.1572(6) 0.4116(7) 0.052(3) Uani 1 1 d . . . . .
H30 H 1.269917 0.138337 0.393685 0.062 Uiso 1 1 calc R U . . .
C31 C 1.1390(14) 0.1328(6) 0.4578(7) 0.056(4) Uani 1 1 d . . . . .
H31 H 1.166266 0.097971 0.473327 0.067 Uiso 1 1 calc R U . . .
C32 C 1.0375(14) 0.1588(6) 0.4805(6) 0.052(3) Uani 1 1 d . . . . .
H32 H 0.992927 0.140929 0.510530 0.063 Uiso 1 1 calc R U . . .
C33 C 0.8520(14) 0.2160(5) 0.5617(6) 0.047(3) Uani 1 1 d . . . . .
C34 C 0.7623(15) 0.1825(6) 0.5879(7) 0.060(4) Uani 1 1 d . . . . .
H34 H 0.691083 0.168274 0.564611 0.072 Uiso 1 1 calc R U . . .
C35 C 0.780(2) 0.1703(7) 0.6497(8) 0.074(5) Uani 1 1 d . . . . .
H35 H 0.720651 0.146940 0.667771 0.089 Uiso 1 1 calc R U . . .
C36 C 0.882(2) 0.1920(8) 0.6838(7) 0.073(5) Uani 1 1 d . . . . .
H36 H 0.893204 0.183123 0.725024 0.087 Uiso 1 1 calc R U . . .
C37 C 0.962(2) 0.2245(8) 0.6599(7) 0.079(6) Uani 1 1 d . . . . .
H37 H 1.030088 0.239542 0.684839 0.095 Uiso 1 1 calc R U . . .
C38 C 0.9540(14) 0.2385(7) 0.5995(6) 0.055(4) Uani 1 1 d . . . . .
H38 H 1.014917 0.262518 0.583794 0.066 Uiso 1 1 calc R U . . .
C39 C 0.8198(12) 0.2957(6) 0.3188(5) 0.046(3) Uani 1 1 d . . . . .
C40 C 0.7879(13) 0.2613(7) 0.2701(6) 0.056(4) Uani 1 1 d . . . . .
H40 H 0.716011 0.237607 0.271044 0.067 Uiso 1 1 calc R U . . .
C41 C 0.8600(17) 0.2612(9) 0.2203(7) 0.079(6) Uani 1 1 d . . . . .
H41 H 0.835918 0.238578 0.186756 0.095 Uiso 1 1 calc R U . . .
C42 C 0.9656(16) 0.2939(9) 0.2201(7) 0.084(6) Uani 1 1 d . . . . .
H42 H 1.018386 0.291368 0.187480 0.101 Uiso 1 1 calc R U . . .
C43 C 0.9980(15) 0.3302(8) 0.2654(7) 0.072(5) Uani 1 1 d . . . . .
H43 H 1.069659 0.353922 0.263691 0.086 Uiso 1 1 calc R U . . .
C44 C 0.9205(13) 0.3313(7) 0.3154(6) 0.054(4) Uani 1 1 d . . . . .
H44 H 0.939006 0.357111 0.346676 0.065 Uiso 1 1 calc R U . . .
C45 C 0.5794(11) 0.3302(5) 0.3522(5) 0.035(2) Uani 1 1 d . . . . .
C46 C 0.4536(12) 0.3171(6) 0.3646(5) 0.044(3) Uani 1 1 d . . . . .
H46 H 0.438907 0.284441 0.386578 0.053 Uiso 1 1 calc R U . . .
C47 C 0.3519(13) 0.3493(7) 0.3466(6) 0.055(4) Uani 1 1 d . . . . .
H47 H 0.269347 0.339520 0.357689 0.066 Uiso 1 1 calc R U . . .
C48 C 0.3673(14) 0.3964(7) 0.3121(7) 0.058(4) Uani 1 1 d . . . . .
H48 H 0.296453 0.419040 0.299966 0.070 Uiso 1 1 calc R U . . .
C49 C 0.4897(14) 0.4096(6) 0.2958(6) 0.053(3) Uani 1 1 d . . . . .
H49 H 0.503067 0.441287 0.272021 0.063 Uiso 1 1 calc R U . . .
C50 C 0.5903(12) 0.3765(6) 0.3145(5) 0.047(3) Uani 1 1 d . . . . .
H50 H 0.671897 0.385096 0.301299 0.057 Uiso 1 1 calc R U . . .
C53 C 0.475(4) 0.5136(17) 0.9159(18) 0.199(17) Uiso 1 1 d . . . . .
H53A H 0.419672 0.482760 0.902540 0.298 Uiso 1 1 calc R U . . .
H53B H 0.463550 0.521341 0.958078 0.298 Uiso 1 1 calc R U . . .
H53C H 0.564027 0.503679 0.911067 0.298 Uiso 1 1 calc R U . . .
C54 C 0.440(5) 0.565(2) 0.878(2) 0.24(2) Uiso 1 1 d . . . . .
H54A H 0.442143 0.559653 0.834606 0.293 Uiso 1 1 calc R U . . .
H54B H 0.486380 0.599085 0.891478 0.293 Uiso 1 1 calc R U . . .
C55 C 0.099(3) 0.6021(15) 0.9081(16) 0.167(13) Uiso 1 1 d . . . . .
H55A H 0.064162 0.568395 0.889141 0.250 Uiso 1 1 calc R U . . .
H55B H 0.039920 0.632897 0.899306 0.250 Uiso 1 1 calc R U . . .
H55C H 0.109642 0.596655 0.951431 0.250 Uiso 1 1 calc R U . . .
C56 C 0.231(4) 0.6157(18) 0.883(2) 0.202(17) Uiso 1 1 d . . . . .
H56A H 0.273327 0.648018 0.903033 0.243 Uiso 1 1 calc R U . . .
H56B H 0.226233 0.620274 0.839360 0.243 Uiso 1 1 calc R U . . .
B1 B 1.1861(17) 0.3695(9) 0.6598(9) 0.063(5) Uani 1 1 d . . . . .
F8 F 0.701(3) 0.0351(12) 0.6538(13) 0.238(11) Uiso 1 1 d . . . . .
F6 F 0.660(2) 0.0065(9) 0.7374(10) 0.193(8) Uiso 1 1 d . . . . .
F3 F 0.848(2) -0.0114(10) 0.7072(11) 0.129(7) Uiso 0.6372 1 d D . P A 1
F16 F 0.649(3) -0.0394(15) 0.6363(17) 0.184(11) Uiso 0.6148 1 d . . P A 1
F16A F 0.673(6) -0.057(2) 0.682(3) 0.184(11) Uiso 0.3852 1 d . . P A 1
B7 B 0.732(4) -0.0064(17) 0.6865(18) 0.129(11) Uiso 1 1 d D . . . .
F3A F 0.773(5) -0.0548(16) 0.685(2) 0.129(7) Uiso 0.3628 1 d D . P A 1
C24B C 0.673(4) 0.0275(17) 0.5041(19) 0.214(18) Uiso 1 1 d . . . B 1
H24A H 0.620200 0.001246 0.480385 0.321 Uiso 1 1 calc R U . B 1
H24B H 0.642497 0.030438 0.544224 0.321 Uiso 1 1 calc R U . B 1
H24C H 0.761795 0.014553 0.506979 0.321 Uiso 1 1 calc R U . B 1
C23A C 0.666(2) 0.0865(9) 0.4727(12) 0.098(7) Uani 1 1 d . . . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.326(3) . ?
Ir1 P2 2.311(3) . ?
Ir1 N5 2.124(13) . ?
Ir1 N6 2.131(15) . ?
Ir1 N7 2.096(11) . ?
Ir1 C1 1.999(12) . ?
Ru1 P1 2.329(3) . ?
Ru1 P2 2.305(3) . ?
Ru1 N1 2.052(9) . ?
Ru1 N2 2.137(9) . ?
Ru1 N3 2.099(11) . ?
Ru1 N4 2.069(10) . ?
P1 C27 1.851(12) . ?
P1 C33 1.819(13) . ?
P2 C39 1.850(12) . ?
P2 C45 1.814(12) . ?
F1 B1 1.34(2) . ?
F2 B1 1.36(2) . ?
F5 B1 1.41(2) . ?
F4 B1 1.39(2) . ?
O83 C54 1.71(5) . ?
O83 C56 1.57(4) . ?
N1 C1 1.368(16) . ?
N1 C5 1.361(14) . ?
N2 C6 1.349(15) . ?
N2 C10 1.338(15) . ?
N3 C11 1.365(14) . ?
N3 C15 1.375(15) . ?
N4 C16 1.370(15) . ?
N4 C20 1.356(16) . ?
N5 C21 1.104(18) . ?
N6 C23A 1.03(2) . ?
N7 C25 1.132(17) . ?
C1 C2 1.422(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(16) . ?
C5 C10 1.486(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.360(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.40(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.362(19) . ?
C15 C20 1.467(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.39(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.354(18) . ?
C21 C22 1.48(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 C26 1.463(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.385(18) . ?
C27 C32 1.381(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.430(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.35(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.40(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(19) . ?
C33 C38 1.43(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.42(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.38(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.30(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.39(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(18) . ?
C39 C44 1.372(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.36(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.37(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.430(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.407(17) . ?
C45 C50 1.412(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.363(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.40(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(19) . ?
C50 H50 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.54(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.57(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
F8 B7 1.28(4) . ?
F6 B7 1.45(4) . ?
F3 B7 1.28(4) . ?
F3 F3A 1.38(5) . ?
F16 F16A 1.13(6) . ?
F16 B7 1.60(5) . ?
F16 F3A 1.69(6) . ?
F16A B7 1.38(7) . ?
F16A F3A 1.06(6) . ?
B7 F3A 1.25(4) . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C24B C23A 1.59(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
P2 Ir1 P1 76.74(11) . . ?
N5 Ir1 P1 171.9(4) . . ?
N5 Ir1 P2 95.2(4) . . ?
N5 Ir1 N6 90.4(6) . . ?
N6 Ir1 P1 97.6(4) . . ?
N6 Ir1 P2 174.0(4) . . ?
N7 Ir1 P1 95.4(3) . . ?
N7 Ir1 P2 97.3(3) . . ?
N7 Ir1 N5 86.5(4) . . ?
N7 Ir1 N6 85.1(5) . . ?
C1 Ir1 P1 82.4(4) . . ?
C1 Ir1 P2 85.6(4) . . ?
C1 Ir1 N5 96.2(5) . . ?
C1 Ir1 N6 91.7(5) . . ?
C1 Ir1 N7 175.9(5) . . ?
P2 Ru1 P1 76.80(12) . . ?
N1 Ru1 P1 77.3(3) . . ?
N1 Ru1 P2 84.6(3) . . ?
N1 Ru1 N2 76.7(4) . . ?
N1 Ru1 N3 99.3(4) . . ?
N1 Ru1 N4 171.3(4) . . ?
N2 Ru1 P1 105.3(3) . . ?
N2 Ru1 P2 160.1(3) . . ?
N3 Ru1 P1 168.9(3) . . ?
N3 Ru1 P2 92.4(3) . . ?
N3 Ru1 N2 84.0(4) . . ?
N4 Ru1 P1 107.6(3) . . ?
N4 Ru1 P2 103.3(3) . . ?
N4 Ru1 N2 95.0(4) . . ?
N4 Ru1 N3 77.2(4) . . ?
Ir1 P1 Ru1 93.83(12) . . ?
C27 P1 Ir1 106.2(4) . . ?
C27 P1 Ru1 128.1(4) . . ?
C33 P1 Ir1 118.4(5) . . ?
C33 P1 Ru1 111.1(4) . . ?
C33 P1 C27 100.6(6) . . ?
Ru1 P2 Ir1 94.87(12) . . ?
C39 P2 Ir1 112.4(5) . . ?
C39 P2 Ru1 125.8(4) . . ?
C45 P2 Ir1 115.6(4) . . ?
C45 P2 Ru1 109.0(4) . . ?
C45 P2 C39 100.2(6) . . ?
C56 O83 C54 101(3) . . ?
C1 N1 Ru1 122.6(7) . . ?
C5 N1 Ru1 116.6(8) . . ?
C5 N1 C1 120.6(9) . . ?
C6 N2 Ru1 126.5(8) . . ?
C10 N2 Ru1 112.9(8) . . ?
C10 N2 C6 118.2(10) . . ?
C11 N3 Ru1 125.9(9) . . ?
C11 N3 C15 117.9(11) . . ?
C15 N3 Ru1 116.1(8) . . ?
C16 N4 Ru1 125.0(8) . . ?
C20 N4 Ru1 117.2(8) . . ?
C20 N4 C16 117.6(10) . . ?
C21 N5 Ir1 174.4(12) . . ?
C23A N6 Ir1 170.4(17) . . ?
C25 N7 Ir1 178.5(13) . . ?
N1 C1 Ir1 117.2(8) . . ?
N1 C1 C2 116.9(11) . . ?
C2 C1 Ir1 125.8(10) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(13) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(12) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 121.7 . . ?
C5 C4 C3 116.5(11) . . ?
C5 C4 H4 121.7 . . ?
N1 C5 C4 122.8(11) . . ?
N1 C5 C10 113.3(10) . . ?
C4 C5 C10 123.6(11) . . ?
N2 C6 H6 118.8 . . ?
N2 C6 C7 122.5(11) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(12) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(11) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(11) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C5 115.3(10) . . ?
N2 C10 C9 121.3(11) . . ?
C9 C10 C5 123.3(11) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 N3 123.0(12) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(12) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(14) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(13) . . ?
C15 C14 H14 119.9 . . ?
N3 C15 C20 113.6(11) . . ?
C14 C15 N3 121.3(11) . . ?
C14 C15 C20 125.0(12) . . ?
N4 C16 H16 119.0 . . ?
N4 C16 C17 122.1(12) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(13) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(14) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(14) . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C15 115.3(11) . . ?
C19 C20 N4 122.3(12) . . ?
C19 C20 C15 122.4(13) . . ?
N5 C21 C22 175.2(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C25 C26 177(2) . . ?
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 . . ?
C28 C27 P1 119.7(10) . . ?
C32 C27 P1 119.8(10) . . ?
C32 C27 C28 119.8(12) . . ?
C27 C28 H28 121.3 . . ?
C27 C28 C29 117.4(13) . . ?
C29 C28 H28 121.3 . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.8(14) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.8(12) . . ?
C31 C30 H30 121.1 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(14) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.5(13) . . ?
C31 C32 H32 119.3 . . ?
C34 C33 P1 127.1(12) . . ?
C34 C33 C38 118.1(13) . . ?
C38 C33 P1 114.6(10) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(17) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(16) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(15) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 118.3 . . ?
C36 C37 C38 123.3(18) . . ?
C38 C37 H37 118.3 . . ?
C33 C38 H38 120.7 . . ?
C37 C38 C33 118.6(15) . . ?
C37 C38 H38 120.7 . . ?
C40 C39 P2 119.1(10) . . ?
C44 C39 P2 122.3(10) . . ?
C44 C39 C40 118.5(12) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(14) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(15) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.2(14) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 121.1 . . ?
C42 C43 C44 117.8(14) . . ?
C44 C43 H43 121.1 . . ?
C39 C44 C43 121.0(14) . . ?
C39 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 P2 124.7(9) . . ?
C46 C45 C50 114.3(11) . . ?
C50 C45 P2 120.9(9) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.9(13) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(14) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.8 . . ?
C47 C48 C49 118.3(14) . . ?
C49 C48 H48 120.8 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.5(14) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 H50 118.1 . . ?
C49 C50 C45 123.7(12) . . ?
C49 C50 H50 118.1 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
O83 C54 H54A 114.3 . . ?
O83 C54 H54B 114.3 . . ?
C53 C54 O83 86(3) . . ?
C53 C54 H54A 114.3 . . ?
C53 C54 H54B 114.3 . . ?
H54A C54 H54B 111.4 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
O83 C56 H56A 113.0 . . ?
O83 C56 H56B 113.0 . . ?
C55 C56 O83 94(3) . . ?
C55 C56 H56A 113.0 . . ?
C55 C56 H56B 113.0 . . ?
H56A C56 H56B 110.4 . . ?
F1 B1 F2 111.0(16) . . ?
F1 B1 F5 110.7(15) . . ?
F1 B1 F4 110.6(16) . . ?
F2 B1 F5 109.1(15) . . ?
F2 B1 F4 110.0(15) . . ?
F4 B1 F5 105.2(15) . . ?
B7 F3 F3A 55.8(17) . . ?
F16A F16 B7 58(4) . . ?
F16A F16 F3A 38(4) . . ?
B7 F16 F3A 44.6(18) . . ?
F16 F16A B7 78(5) . . ?
F3A F16A F16 101(6) . . ?
F3A F16A B7 60(4) . . ?
F8 B7 F6 99(3) . . ?
F8 B7 F3 119(4) . . ?
F8 B7 F16 83(3) . . ?
F8 B7 F16A 124(4) . . ?
F6 B7 F16 112(3) . . ?
F3 B7 F6 106(3) . . ?
F3 B7 F16 132(4) . . ?
F3 B7 F16A 111(5) . . ?
F16A B7 F6 89(4) . . ?
F16A B7 F16 44(3) . . ?
F3A B7 F8 143(5) . . ?
F3A B7 F6 115(4) . . ?
F3A B7 F3 66(3) . . ?
F3A B7 F16 72(3) . . ?
F3A B7 F16A 47(3) . . ?
F3 F3A F16 118(3) . . ?
F16A F3A F3 127(5) . . ?
F16A F3A F16 41(4) . . ?
F16A F3A B7 73(5) . . ?
B7 F3A F3 57.8(19) . . ?
B7 F3A F16 64(3) . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23A C24B H24A 109.5 . . ?
C23A C24B H24B 109.5 . . ?
C23A C24B H24C 109.5 . . ?
N6 C23A C24B 172(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P1 C27 C28 85.5(11) . . . . ?
Ir1 P1 C27 C32 -85.6(11) . . . . ?
Ir1 P1 C33 C34 -6.0(14) . . . . ?
Ir1 P1 C33 C38 179.6(9) . . . . ?
Ir1 P2 C39 C40 50.6(13) . . . . ?
Ir1 P2 C39 C44 -132.8(12) . . . . ?
Ir1 P2 C45 C46 22.3(11) . . . . ?
Ir1 P2 C45 C50 -161.1(8) . . . . ?
Ir1 C1 C2 C3 174.3(11) . . . . ?
Ru1 P1 C27 C28 -23.0(13) . . . . ?
Ru1 P1 C27 C32 165.9(9) . . . . ?
Ru1 P1 C33 C34 100.8(12) . . . . ?
Ru1 P1 C33 C38 -73.6(11) . . . . ?
Ru1 P2 C39 C40 164.8(10) . . . . ?
Ru1 P2 C39 C44 -18.7(15) . . . . ?
Ru1 P2 C45 C46 -83.0(10) . . . . ?
Ru1 P2 C45 C50 93.5(9) . . . . ?
Ru1 N1 C1 Ir1 9.6(13) . . . . ?
Ru1 N1 C1 C2 -175.0(10) . . . . ?
Ru1 N1 C5 C4 172.2(10) . . . . ?
Ru1 N1 C5 C10 -12.9(13) . . . . ?
Ru1 N2 C6 C7 161.1(10) . . . . ?
Ru1 N2 C10 C5 19.9(13) . . . . ?
Ru1 N2 C10 C9 -163.5(9) . . . . ?
Ru1 N3 C11 C12 -174.2(10) . . . . ?
Ru1 N3 C15 C14 174.3(11) . . . . ?
Ru1 N3 C15 C20 -8.0(13) . . . . ?
Ru1 N4 C16 C17 -179.0(10) . . . . ?
Ru1 N4 C20 C15 2.6(14) . . . . ?
Ru1 N4 C20 C19 -179.2(11) . . . . ?
P1 C27 C28 C29 -170.0(10) . . . . ?
P1 C27 C32 C31 171.1(12) . . . . ?
P1 C33 C34 C35 -177.2(11) . . . . ?
P1 C33 C38 C37 177.3(13) . . . . ?
P2 C39 C40 C41 179.5(15) . . . . ?
P2 C39 C44 C43 178.3(13) . . . . ?
P2 C45 C46 C47 170.9(10) . . . . ?
P2 C45 C50 C49 -170.8(11) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
N1 C5 C10 N2 -5.4(15) . . . . ?
N1 C5 C10 C9 178.1(11) . . . . ?
N2 C6 C7 C8 -3(2) . . . . ?
N3 C11 C12 C13 -1(2) . . . . ?
N3 C15 C20 N4 3.6(16) . . . . ?
N3 C15 C20 C19 -174.6(13) . . . . ?
N4 C16 C17 C18 0(2) . . . . ?
C1 N1 C5 C4 -12.5(18) . . . . ?
C1 N1 C5 C10 162.4(11) . . . . ?
C1 C2 C3 C4 -7(2) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 N1 4.8(19) . . . . ?
C3 C4 C5 C10 -169.5(12) . . . . ?
C4 C5 C10 N2 169.4(12) . . . . ?
C4 C5 C10 C9 -7.1(19) . . . . ?
C5 N1 C1 Ir1 -165.4(9) . . . . ?
C5 N1 C1 C2 10.1(18) . . . . ?
C6 N2 C10 C5 -176.4(10) . . . . ?
C6 N2 C10 C9 0.2(18) . . . . ?
C6 C7 C8 C9 5(2) . . . . ?
C7 C8 C9 C10 -5.0(19) . . . . ?
C8 C9 C10 N2 2.4(19) . . . . ?
C8 C9 C10 C5 178.7(12) . . . . ?
C10 N2 C6 C7 -0.1(18) . . . . ?
C11 N3 C15 C14 -2.7(18) . . . . ?
C11 N3 C15 C20 175.0(10) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 N3 1(2) . . . . ?
C13 C14 C15 C20 -176.0(14) . . . . ?
C14 C15 C20 N4 -178.9(13) . . . . ?
C14 C15 C20 C19 3(2) . . . . ?
C15 N3 C11 C12 2.5(18) . . . . ?
C16 N4 C20 C15 -172.0(10) . . . . ?
C16 N4 C20 C19 6.2(18) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C17 C18 C19 C20 -2(3) . . . . ?
C18 C19 C20 N4 -3(2) . . . . ?
C18 C19 C20 C15 175.0(14) . . . . ?
C20 N4 C16 C17 -4.8(18) . . . . ?
C27 P1 C33 C34 -121.1(13) . . . . ?
C27 P1 C33 C38 64.5(11) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C27 C32 C31 0(2) . . . . ?
C28 C29 C30 C31 -3(2) . . . . ?
C29 C30 C31 C32 4(2) . . . . ?
C30 C31 C32 C27 -3(2) . . . . ?
C32 C27 C28 C29 1.1(19) . . . . ?
C33 P1 C27 C28 -150.6(11) . . . . ?
C33 P1 C27 C32 38.3(12) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C33 C38 C37 2(2) . . . . ?
C34 C35 C36 C37 1(3) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
C36 C37 C38 C33 0(3) . . . . ?
C38 C33 C34 C35 -3(2) . . . . ?
C39 P2 C45 C46 143.4(11) . . . . ?
C39 P2 C45 C50 -40.1(11) . . . . ?
C39 C40 C41 C42 2(3) . . . . ?
C40 C39 C44 C43 -5(2) . . . . ?
C40 C41 C42 C43 -5(3) . . . . ?
C41 C42 C43 C44 3(3) . . . . ?
C42 C43 C44 C39 2(3) . . . . ?
C44 C39 C40 C41 3(2) . . . . ?
C45 P2 C39 C40 -72.7(13) . . . . ?
C45 P2 C39 C44 103.8(13) . . . . ?
C45 C46 C47 C48 3(2) . . . . ?
C46 C45 C50 C49 6.1(18) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
C48 C49 C50 C45 -3(2) . . . . ?
C50 C45 C46 C47 -5.9(18) . . . . ?
C54 O83 C56 C55 178(3) . . . . ?
C56 O83 C54 C53 169(3) . . . . ?
F8 B7 F3A F3 108(7) . . . . ?
F8 B7 F3A F16 -49(7) . . . . ?
F8 B7 F3A F16A -92(8) . . . . ?
F6 B7 F3A F3 -97(4) . . . . ?
F6 B7 F3A F16 106(4) . . . . ?
F6 B7 F3A F16A 63(5) . . . . ?
F3 B7 F3A F16 -157(3) . . . . ?
F3 B7 F3A F16A 160(6) . . . . ?
F16 F16A B7 F8 23(7) . . . . ?
F16 F16A B7 F6 123(4) . . . . ?
F16 F16A B7 F3 -130(5) . . . . ?
F16 F16A B7 F3A -111(6) . . . . ?
F16 F16A F3A F3 90(8) . . . . ?
F16 F16A F3A B7 69(5) . . . . ?
F16 B7 F3A F3 157(3) . . . . ?
F16 B7 F3A F16A -43(4) . . . . ?
F16A F16 B7 F8 -161(6) . . . . ?
F16A F16 B7 F6 -64(5) . . . . ?
F16A F16 B7 F3 75(7) . . . . ?
F16A F16 B7 F3A 46(4) . . . . ?
F16A F16 F3A F3 -116(7) . . . . ?
F16A F16 F3A B7 -94(6) . . . . ?
F16A B7 F3A F3 -160(6) . . . . ?
F16A B7 F3A F16 43(4) . . . . ?
B7 F3 F3A F16 23(3) . . . . ?
B7 F3 F3A F16A -24(7) . . . . ?
B7 F16 F16A F3A -56(4) . . . . ?
B7 F16 F3A F3 -22(3) . . . . ?
B7 F16 F3A F16A 94(6) . . . . ?
B7 F16A F3A F3 21(6) . . . . ?
B7 F16A F3A F16 -69(5) . . . . ?
F3A F3 B7 F8 -139(5) . . . . ?
F3A F3 B7 F6 111(4) . . . . ?
F3A F3 B7 F16 -30(5) . . . . ?
F3A F3 B7 F16A 15(4) . . . . ?
F3A F16 F16A B7 56(4) . . . . ?
F3A F16 B7 F8 153(5) . . . . ?
F3A F16 B7 F6 -110(4) . . . . ?
F3A F16 B7 F3 29(5) . . . . ?
F3A F16 B7 F16A -46(4) . . . . ?
F3A F16A B7 F8 134(6) . . . . ?
F3A F16A B7 F6 -126(5) . . . . ?
F3A F16A B7 F3 -20(5) . . . . ?
F3A F16A B7 F16 111(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT201_shelxl              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: the specific issue arises from disorder in a MeCN ligand, 
where the methyl carbon exhibits oblate thermal ellipsoid characteristics. 
This means the carbon atom shows a flattened, elongated spread in the 
electron density, which complicates anisotropic refinement. 
Because of these characteristics, it was not possible to refine this 
atom anisotropically.
;
_vrf_PLAT220_shelxl              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio 
RESPONSE: The alert refers to minor disorder in the MeCN ligands. 
The large Ueq values for the carbon atoms in these ligands compared to others 
in the structure suggest that these carbon atoms have more positional freedom. 
This increased freedom might be due to partial occupancy or dynamic disorder, 
where the atoms can occupy multiple positions within the crystal lattice. 
However, the disorder is minor and does not necessitate the use of split atom 
models in crystallographic refinements.
;
_vrf_PLAT342_shelxl              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02217 Ang.  
RESPONSE: This alert is generated due to a disorder in the structure and 
relatively poor diffraction quality of the sample.
;
# end Validation Reply Form
