# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_inu49-1
_database_code_depnum_ccdc_archive 'CCDC 2299411'
loop_
_audit_author_name
_audit_author_address
'Junseong Lee'
;Chonnam National University
South Korea
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H60 B Cl2 F2 Ir2 N4 O2'
_chemical_formula_sum            'C53 H60 B Cl2 F2 Ir2 N4 O2'
_chemical_formula_weight         1289.16
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.1069(4)
_cell_length_b                   21.8645(5)
_cell_length_c                   15.7566(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.6914(16)
_cell_angle_gamma                90
_cell_volume                     5204.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.824
_cell_measurement_theta_min      2.586
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    5.262
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1168 before and 0.0572 after correction. The Ratio of minimum to maximum transmission is 0.7003. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            67017
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6717
_reflns_number_total             9517
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         9.418
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9517
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0830
_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)+(0.0987P)²+144.3309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2215
_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
2. Rigid bond restraints
 C14, C15, C16, C17, C18, C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim
C22 \\sim C23: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C44(H44)
4.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.54509(4) 0.73217(3) 0.16461(5) 0.0420(2) Uani 1 1 d . . . . .
Ir2 Ir 0.47576(4) 1.12805(2) 0.38555(4) 0.0311(2) Uani 1 1 d . . . . .
Cl1 Cl 0.4661(3) 0.7060(2) 0.0366(3) 0.0555(12) Uani 1 1 d . . . . .
Cl2 Cl 0.6224(3) 1.0954(2) 0.3499(3) 0.0468(10) Uani 1 1 d . . . . .
F1 F -0.1317(6) 0.9735(5) 0.1753(7) 0.053(3) Uani 1 1 d . . . . .
F2 F -0.1162(6) 0.8704(4) 0.1860(7) 0.053(3) Uani 1 1 d . . . . .
O1 O 0.4793(7) 0.8173(4) 0.1605(8) 0.041(3) Uani 1 1 d . . . . .
O2 O 0.4299(6) 1.0432(4) 0.3366(7) 0.032(2) Uani 1 1 d . . . . .
N1 N 0.4289(8) 0.7135(5) 0.2227(8) 0.033(3) Uani 1 1 d . . . . .
N2 N 0.4641(9) 1.1459(5) 0.2576(8) 0.039(3) Uani 1 1 d . . . . .
N3 N -0.0119(9) 0.9351(6) 0.2624(9) 0.038(3) Uani 1 1 d . . . . .
N4 N -0.0073(9) 0.9257(5) 0.1055(8) 0.033(3) Uani 1 1 d . . . . .
C1 C 0.4087(11) 0.9323(6) 0.2219(10) 0.033(4) Uani 1 1 d . . . . .
H1 H 0.465(11) 0.933(7) 0.219(10) 0.039 Uiso 1 1 d . U . . .
C2 C 0.3646(10) 0.9881(6) 0.2252(9) 0.031(3) Uani 1 1 d . . . . .
C3 C 0.2735(9) 0.9905(6) 0.2098(9) 0.029(3) Uani 1 1 d . . . . .
H3 H 0.2439 1.0288 0.2101 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2259(9) 0.9373(6) 0.1939(10) 0.030(3) Uani 1 1 d . . . . .
C5 C 0.2699(10) 0.8829(6) 0.1886(10) 0.034(4) Uani 1 1 d . . . . .
H5 H 0.2375 0.8470 0.1740 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3607(11) 0.8782(7) 0.2039(10) 0.038(4) Uani 1 1 d . . . . .
C7 C 0.4070(10) 0.8186(6) 0.2002(10) 0.033(4) Uani 1 1 d . . . . .
C8 C 0.3749(9) 0.7650(6) 0.2393(10) 0.029(3) Uani 1 1 d . . . . .
C9 C 0.2973(12) 0.7452(7) 0.2874(11) 0.041(4) Uani 1 1 d . . . . .
C10 C 0.3082(12) 0.6826(7) 0.2927(11) 0.044(4) Uani 1 1 d . . . . .
H10 H 0.2680 0.6556 0.3197 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3852(13) 0.6641(7) 0.2537(11) 0.047(4) Uani 1 1 d . . . . .
C12 C 0.2250(11) 0.7811(7) 0.3261(11) 0.040(4) Uani 1 1 d . . . . .
H12A H 0.1858 0.7536 0.3571 0.059 Uiso 1 1 calc R U . . .
H12B H 0.1912 0.8021 0.2813 0.059 Uiso 1 1 calc R U . . .
H12C H 0.2504 0.8114 0.3653 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4213(14) 0.6012(7) 0.2366(15) 0.062(6) Uani 1 1 d . . . . .
H13A H 0.4479 0.5847 0.2888 0.094 Uiso 1 1 calc R U . . .
H13B H 0.4663 0.6036 0.1925 0.094 Uiso 1 1 calc R U . . .
H13C H 0.3731 0.5743 0.2175 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6572(14) 0.7678(11) 0.2305(16) 0.072(4) Uani 1 1 d . U . . .
C15 C 0.6397(14) 0.7138(12) 0.2653(16) 0.076(4) Uani 1 1 d . U . . .
C16 C 0.6504(12) 0.6683(10) 0.1971(16) 0.068(3) Uani 1 1 d . U . . .
C17 C 0.6711(12) 0.6984(9) 0.1215(14) 0.059(3) Uani 1 1 d . U . . .
C18 C 0.6757(12) 0.7626(9) 0.1382(15) 0.060(3) Uani 1 1 d . U . . .
C19 C 0.6639(18) 0.8280(14) 0.2793(19) 0.106(7) Uani 1 1 d . U . . .
H19A H 0.6433 0.8616 0.2429 0.158 Uiso 1 1 calc R U . . .
H19B H 0.7256 0.8352 0.2964 0.158 Uiso 1 1 calc R U . . .
H19C H 0.6270 0.8259 0.3299 0.158 Uiso 1 1 calc R U . . .
C20 C 0.614(2) 0.7016(17) 0.3576(18) 0.116(7) Uani 1 1 d . U . . .
H20A H 0.6660 0.7065 0.3946 0.174 Uiso 1 1 calc R U . . .
H20B H 0.5911 0.6598 0.3626 0.174 Uiso 1 1 calc R U . . .
H20C H 0.5680 0.7307 0.3745 0.174 Uiso 1 1 calc R U . . .
C21 C 0.6460(17) 0.5974(11) 0.207(2) 0.105(7) Uani 1 1 d . U . . .
H21A H 0.6262 0.5792 0.1530 0.157 Uiso 1 1 calc R U . . .
H21B H 0.6042 0.5868 0.2515 0.157 Uiso 1 1 calc R U . . .
H21C H 0.7049 0.5816 0.2218 0.157 Uiso 1 1 calc R U . . .
C22 C 0.6824(15) 0.6647(12) 0.0415(15) 0.078(5) Uani 1 1 d . U . . .
H22A H 0.7445 0.6523 0.0362 0.117 Uiso 1 1 calc R U . . .
H22B H 0.6657 0.6910 -0.0064 0.117 Uiso 1 1 calc R U . . .
H22C H 0.6446 0.6282 0.0416 0.117 Uiso 1 1 calc R U . . .
C23 C 0.6999(15) 0.8108(11) 0.0817(17) 0.083(6) Uani 1 1 d . U . . .
H23A H 0.7646 0.8145 0.0806 0.125 Uiso 1 1 calc R U . . .
H23B H 0.6743 0.8494 0.1013 0.125 Uiso 1 1 calc R U . . .
H23C H 0.6775 0.8016 0.0245 0.125 Uiso 1 1 calc R U . . .
C24 C 0.4103(9) 1.0434(6) 0.2577(9) 0.027(3) Uani 1 1 d . . . . .
C25 C 0.4277(11) 1.0951(7) 0.2097(11) 0.042(4) Uani 1 1 d . . . . .
C26 C 0.4279(13) 1.1101(8) 0.1222(12) 0.051(5) Uani 1 1 d . . . . .
C27 C 0.4662(14) 1.1668(8) 0.1162(11) 0.053(5) Uani 1 1 d . . . . .
C28 C 0.4870(11) 1.1877(7) 0.2021(11) 0.043(4) Uani 1 1 d . . . . .
C29 C 0.3993(14) 1.0685(8) 0.0491(11) 0.054(5) Uani 1 1 d . . . . .
H29A H 0.3350 1.0630 0.0501 0.081 Uiso 1 1 calc R U . . .
H29B H 0.4285 1.0287 0.0551 0.081 Uiso 1 1 calc R U . . .
H29C H 0.4162 1.0872 -0.0049 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5327(14) 1.2458(8) 0.2256(11) 0.054(5) Uani 1 1 d . . . . .
H30A H 0.5331 1.2504 0.2874 0.080 Uiso 1 1 calc R U . . .
H30B H 0.5014 1.2804 0.1995 0.080 Uiso 1 1 calc R U . . .
H30C H 0.5937 1.2447 0.2052 0.080 Uiso 1 1 calc R U . . .
C31 C 0.4201(11) 1.1130(6) 0.5088(9) 0.033(4) Uani 1 1 d . . . . .
C32 C 0.5032(11) 1.1405(6) 0.5207(9) 0.033(4) Uani 1 1 d . . . . .
C33 C 0.5023(11) 1.1993(6) 0.4765(10) 0.036(4) Uani 1 1 d . . . . .
C34 C 0.4166(11) 1.2070(6) 0.4417(10) 0.036(4) Uani 1 1 d . . . . .
C35 C 0.3643(10) 1.1533(7) 0.4586(10) 0.034(4) Uani 1 1 d . . . . .
C36 C 0.3902(12) 1.0515(7) 0.5423(11) 0.045(4) Uani 1 1 d . . . . .
H36A H 0.4419 1.0280 0.5616 0.068 Uiso 1 1 calc R U . . .
H36B H 0.3593 1.0290 0.4970 0.068 Uiso 1 1 calc R U . . .
H36C H 0.3500 1.0577 0.5899 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5811(11) 1.1162(7) 0.5673(10) 0.041(4) Uani 1 1 d . . . . .
H37A H 0.5934 1.1420 0.6169 0.062 Uiso 1 1 calc R U . . .
H37B H 0.6325 1.1164 0.5299 0.062 Uiso 1 1 calc R U . . .
H37C H 0.5690 1.0743 0.5858 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5754(14) 1.2431(8) 0.4774(12) 0.058(6) Uani 1 1 d . . . . .
H38A H 0.5582 1.2796 0.4451 0.088 Uiso 1 1 calc R U . . .
H38B H 0.6275 1.2243 0.4515 0.088 Uiso 1 1 calc R U . . .
H38C H 0.5895 1.2546 0.5361 0.088 Uiso 1 1 calc R U . . .
C39 C 0.3801(14) 1.2632(7) 0.3966(11) 0.051(5) Uani 1 1 d . . . . .
H39A H 0.3516 1.2900 0.4379 0.076 Uiso 1 1 calc R U . . .
H39B H 0.3366 1.2505 0.3534 0.076 Uiso 1 1 calc R U . . .
H39C H 0.4286 1.2852 0.3694 0.076 Uiso 1 1 calc R U . . .
C40 C 0.2665(12) 1.1451(8) 0.4392(13) 0.052(5) Uani 1 1 d . . . . .
H40A H 0.2523 1.1014 0.4377 0.077 Uiso 1 1 calc R U . . .
H40B H 0.2522 1.1635 0.3840 0.077 Uiso 1 1 calc R U . . .
H40C H 0.2318 1.1651 0.4834 0.077 Uiso 1 1 calc R U . . .
C41 C 0.1259(10) 0.9376(6) 0.1896(10) 0.031(4) Uani 1 1 d . . . . .
C42 C 0.0833(10) 0.9317(6) 0.1103(11) 0.036(4) Uani 1 1 d . . . . .
C43 C 0.1162(11) 0.9303(7) 0.0271(12) 0.044(4) Uani 1 1 d . . . . .
C44 C 0.0428(12) 0.9241(8) -0.0256(12) 0.050(5) Uani 1 1 d . . . . .
H44 H 0.0436 0.9216 -0.0857 0.060 Uiso 1 1 calc R U . . .
C45 C -0.0319(12) 0.9221(7) 0.0242(12) 0.045(4) Uani 1 1 d . . . . .
C46 C 0.2114(12) 0.9340(8) -0.0024(12) 0.051(5) Uani 1 1 d . . . . .
H46A H 0.2376 0.8931 -0.0022 0.077 Uiso 1 1 calc R U . . .
H46B H 0.2453 0.9607 0.0359 0.077 Uiso 1 1 calc R U . . .
H46C H 0.2127 0.9508 -0.0601 0.077 Uiso 1 1 calc R U . . .
C47 C -0.1248(11) 0.9129(8) -0.0064(12) 0.051(5) Uani 1 1 d . . . . .
H47A H -0.1372 0.8690 -0.0108 0.076 Uiso 1 1 calc R U . . .
H47B H -0.1325 0.9320 -0.0622 0.076 Uiso 1 1 calc R U . . .
H47C H -0.1658 0.9315 0.0338 0.076 Uiso 1 1 calc R U . . .
C48 C 0.0819(9) 0.9409(6) 0.2632(10) 0.029(3) Uani 1 1 d . . . . .
C49 C 0.1074(11) 0.9467(6) 0.3517(10) 0.035(4) Uani 1 1 d . . . . .
C50 C 0.0338(14) 0.9435(10) 0.3965(14) 0.056(5) Uani 1 1 d . . . . .
H50 H 0.024(14) 0.946(10) 0.448(13) 0.068 Uiso 1 1 d . U . . .
C51 C -0.0416(12) 0.9368(8) 0.3417(14) 0.054(5) Uani 1 1 d . . . . .
C52 C 0.1983(11) 0.9559(7) 0.3881(11) 0.042(4) Uani 1 1 d . . . . .
H52A H 0.1968 0.9507 0.4499 0.063 Uiso 1 1 calc R U . . .
H52B H 0.2189 0.9973 0.3747 0.063 Uiso 1 1 calc R U . . .
H52C H 0.2388 0.9258 0.3637 0.063 Uiso 1 1 calc R U . . .
C53 C -0.1363(13) 0.9293(11) 0.3669(13) 0.065(6) Uani 1 1 d . . . . .
H53A H -0.1700 0.9656 0.3499 0.098 Uiso 1 1 calc R U . . .
H53B H -0.1394 0.9241 0.4286 0.098 Uiso 1 1 calc R U . . .
H53C H -0.1613 0.8931 0.3388 0.098 Uiso 1 1 calc R U . . .
B1 B -0.0703(14) 0.9248(8) 0.1802(14) 0.046(5) 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 Cl1 2.401(5) . ?
Ir1 O1 2.111(10) . ?
Ir1 N1 2.031(12) . ?
Ir1 C14 2.12(2) . ?
Ir1 C15 2.16(2) . ?
Ir1 C16 2.174(18) . ?
Ir1 C17 2.159(17) . ?
Ir1 C18 2.128(19) . ?
Ir2 Cl2 2.400(4) . ?
Ir2 O2 2.122(9) . ?
Ir2 N2 2.058(12) . ?
Ir2 C31 2.151(15) . ?
Ir2 C32 2.181(14) . ?
Ir2 C33 2.152(14) . ?
Ir2 C34 2.141(15) . ?
Ir2 C35 2.124(16) . ?
F1 B1 1.41(2) . ?
F2 B1 1.38(2) . ?
O1 C7 1.265(19) . ?
O2 C24 1.273(17) . ?
N1 C8 1.415(18) . ?
N1 C11 1.36(2) . ?
N2 C25 1.447(19) . ?
N2 C28 1.316(19) . ?
N3 C48 1.422(19) . ?
N3 C51 1.33(2) . ?
N3 B1 1.58(2) . ?
N4 C42 1.38(2) . ?
N4 C45 1.33(2) . ?
N4 B1 1.52(3) . ?
C1 H1 0.86(16) . ?
C1 C2 1.39(2) . ?
C1 C6 1.42(2) . ?
C2 C3 1.39(2) . ?
C2 C24 1.481(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(18) . ?
C4 C5 1.37(2) . ?
C4 C41 1.51(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 C7 1.48(2) . ?
C7 C8 1.41(2) . ?
C8 C9 1.47(2) . ?
C9 C10 1.38(2) . ?
C9 C12 1.48(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.38(3) . ?
C11 C13 1.50(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.33(3) . ?
C14 C18 1.49(3) . ?
C14 C19 1.53(3) . ?
C15 C16 1.48(3) . ?
C15 C20 1.53(4) . ?
C16 C17 1.40(3) . ?
C16 C21 1.56(3) . ?
C17 C18 1.43(3) . ?
C17 C22 1.47(3) . ?
C18 C23 1.43(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.39(2) . ?
C25 C26 1.42(2) . ?
C26 C27 1.37(2) . ?
C26 C29 1.52(2) . ?
C27 C28 1.46(2) . ?
C28 C30 1.49(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.40(2) . ?
C31 C35 1.45(2) . ?
C31 C36 1.52(2) . ?
C32 C33 1.464(19) . ?
C32 C37 1.48(2) . ?
C33 C34 1.41(2) . ?
C33 C38 1.46(2) . ?
C34 C35 1.44(2) . ?
C34 C39 1.518(19) . ?
C35 C40 1.51(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.40(2) . ?
C41 C48 1.35(2) . ?
C42 C43 1.41(2) . ?
C43 C44 1.38(2) . ?
C43 C46 1.52(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.38(3) . ?
C45 C47 1.49(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.45(2) . ?
C49 C50 1.33(3) . ?
C49 C52 1.50(2) . ?
C50 H50 0.8(2) . ?
C50 C51 1.43(3) . ?
C51 C53 1.50(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
O1 Ir1 Cl1 87.4(3) . . ?
O1 Ir1 C14 93.7(7) . . ?
O1 Ir1 C15 119.6(8) . . ?
O1 Ir1 C16 156.5(7) . . ?
O1 Ir1 C17 135.1(6) . . ?
O1 Ir1 C18 99.0(6) . . ?
N1 Ir1 Cl1 84.7(4) . . ?
N1 Ir1 O1 77.4(5) . . ?
N1 Ir1 C14 122.8(8) . . ?
N1 Ir1 C15 101.5(7) . . ?
N1 Ir1 C16 113.5(7) . . ?
N1 Ir1 C17 147.5(6) . . ?
N1 Ir1 C18 163.6(7) . . ?
C14 Ir1 Cl1 152.1(7) . . ?
C14 Ir1 C15 36.1(9) . . ?
C14 Ir1 C16 62.8(9) . . ?
C14 Ir1 C17 65.0(9) . . ?
C14 Ir1 C18 41.0(9) . . ?
C15 Ir1 Cl1 153.0(7) . . ?
C15 Ir1 C16 39.8(9) . . ?
C16 Ir1 Cl1 113.6(7) . . ?
C17 Ir1 Cl1 94.9(6) . . ?
C17 Ir1 C15 65.8(9) . . ?
C17 Ir1 C16 37.7(8) . . ?
C18 Ir1 Cl1 111.3(6) . . ?
C18 Ir1 C15 66.1(9) . . ?
C18 Ir1 C16 64.5(8) . . ?
C18 Ir1 C17 38.9(8) . . ?
O2 Ir2 Cl2 87.3(3) . . ?
O2 Ir2 C31 93.7(5) . . ?
O2 Ir2 C32 121.4(5) . . ?
O2 Ir2 C33 158.9(5) . . ?
O2 Ir2 C34 136.0(5) . . ?
O2 Ir2 C35 99.6(5) . . ?
N2 Ir2 Cl2 84.0(4) . . ?
N2 Ir2 O2 77.6(4) . . ?
N2 Ir2 C31 152.0(6) . . ?
N2 Ir2 C32 161.0(5) . . ?
N2 Ir2 C33 121.9(5) . . ?
N2 Ir2 C34 102.7(5) . . ?
N2 Ir2 C35 115.0(6) . . ?
C31 Ir2 Cl2 122.5(4) . . ?
C31 Ir2 C32 37.8(6) . . ?
C31 Ir2 C33 65.2(6) . . ?
C32 Ir2 Cl2 95.7(4) . . ?
C33 Ir2 Cl2 101.9(5) . . ?
C33 Ir2 C32 39.5(5) . . ?
C34 Ir2 Cl2 136.7(4) . . ?
C34 Ir2 C31 65.2(6) . . ?
C34 Ir2 C32 64.6(5) . . ?
C34 Ir2 C33 38.4(6) . . ?
C35 Ir2 Cl2 160.7(4) . . ?
C35 Ir2 C31 39.6(6) . . ?
C35 Ir2 C32 65.3(6) . . ?
C35 Ir2 C33 66.0(6) . . ?
C35 Ir2 C34 39.5(6) . . ?
C7 O1 Ir1 114.4(9) . . ?
C24 O2 Ir2 115.0(8) . . ?
C8 N1 Ir1 115.3(9) . . ?
C11 N1 Ir1 138.3(12) . . ?
C11 N1 C8 106.4(13) . . ?
C25 N2 Ir2 113.2(9) . . ?
C28 N2 Ir2 139.7(11) . . ?
C28 N2 C25 106.7(13) . . ?
C48 N3 B1 124.6(15) . . ?
C51 N3 C48 109.7(13) . . ?
C51 N3 B1 125.7(15) . . ?
C42 N4 B1 126.1(13) . . ?
C45 N4 C42 109.0(14) . . ?
C45 N4 B1 124.9(14) . . ?
C2 C1 H1 118(10) . . ?
C2 C1 C6 119.8(14) . . ?
C6 C1 H1 121(10) . . ?
C1 C2 C3 119.9(12) . . ?
C1 C2 C24 120.5(13) . . ?
C3 C2 C24 119.0(13) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(13) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C41 121.3(13) . . ?
C5 C4 C3 119.3(13) . . ?
C5 C4 C41 119.2(12) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(13) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 120.2(14) . . ?
C5 C6 C1 118.3(14) . . ?
C5 C6 C7 121.5(13) . . ?
O1 C7 C6 116.8(14) . . ?
O1 C7 C8 120.0(13) . . ?
C8 C7 C6 123.2(15) . . ?
N1 C8 C9 109.1(12) . . ?
C7 C8 N1 112.2(13) . . ?
C7 C8 C9 138.6(14) . . ?
C8 C9 C12 130.7(14) . . ?
C10 C9 C8 103.1(15) . . ?
C10 C9 C12 126.1(16) . . ?
C9 C10 H10 124.3 . . ?
C9 C10 C11 111.3(16) . . ?
C11 C10 H10 124.3 . . ?
N1 C11 C10 110.0(14) . . ?
N1 C11 C13 119.0(17) . . ?
C10 C11 C13 130.9(16) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Ir1 73.4(14) . . ?
C15 C14 C18 112(2) . . ?
C15 C14 C19 125(3) . . ?
C18 C14 Ir1 69.7(12) . . ?
C18 C14 C19 123(2) . . ?
C19 C14 Ir1 127.6(16) . . ?
C14 C15 Ir1 70.4(14) . . ?
C14 C15 C16 106(2) . . ?
C14 C15 C20 127(3) . . ?
C16 C15 Ir1 70.6(12) . . ?
C16 C15 C20 127(2) . . ?
C20 C15 Ir1 123.7(17) . . ?
C15 C16 Ir1 69.6(11) . . ?
C15 C16 C21 127(2) . . ?
C17 C16 Ir1 70.6(10) . . ?
C17 C16 C15 109(2) . . ?
C17 C16 C21 124(2) . . ?
C21 C16 Ir1 129.0(16) . . ?
C16 C17 Ir1 71.7(11) . . ?
C16 C17 C18 108(2) . . ?
C16 C17 C22 121(2) . . ?
C18 C17 Ir1 69.4(10) . . ?
C18 C17 C22 130(2) . . ?
C22 C17 Ir1 123.5(15) . . ?
C14 C18 Ir1 69.4(11) . . ?
C17 C18 Ir1 71.7(11) . . ?
C17 C18 C14 104.2(19) . . ?
C17 C18 C23 128(2) . . ?
C23 C18 Ir1 126.7(15) . . ?
C23 C18 C14 127(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 C2 115.9(12) . . ?
O2 C24 C25 119.5(13) . . ?
C25 C24 C2 124.5(13) . . ?
C24 C25 N2 114.3(14) . . ?
C24 C25 C26 136.2(15) . . ?
C26 C25 N2 109.0(13) . . ?
C25 C26 C29 126.4(15) . . ?
C27 C26 C25 106.4(15) . . ?
C27 C26 C29 127.0(17) . . ?
C26 C27 C28 107.8(15) . . ?
N2 C28 C27 110.1(14) . . ?
N2 C28 C30 123.5(15) . . ?
C27 C28 C30 126.3(14) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Ir2 72.3(9) . . ?
C32 C31 C35 109.1(13) . . ?
C32 C31 C36 127.1(13) . . ?
C35 C31 Ir2 69.2(9) . . ?
C35 C31 C36 123.8(15) . . ?
C36 C31 Ir2 124.8(11) . . ?
C31 C32 Ir2 70.0(8) . . ?
C31 C32 C33 108.1(12) . . ?
C31 C32 C37 128.3(13) . . ?
C33 C32 Ir2 69.2(8) . . ?
C33 C32 C37 123.7(14) . . ?
C37 C32 Ir2 125.5(12) . . ?
C32 C33 Ir2 71.3(8) . . ?
C34 C33 Ir2 70.4(8) . . ?
C34 C33 C32 107.0(13) . . ?
C34 C33 C38 128.0(14) . . ?
C38 C33 Ir2 128.0(14) . . ?
C38 C33 C32 124.7(14) . . ?
C33 C34 Ir2 71.2(9) . . ?
C33 C34 C35 109.5(12) . . ?
C33 C34 C39 127.2(15) . . ?
C35 C34 Ir2 69.6(9) . . ?
C35 C34 C39 123.3(15) . . ?
C39 C34 Ir2 127.6(12) . . ?
C31 C35 Ir2 71.2(9) . . ?
C31 C35 C40 126.7(14) . . ?
C34 C35 Ir2 70.9(9) . . ?
C34 C35 C31 106.2(13) . . ?
C34 C35 C40 126.5(14) . . ?
C40 C35 Ir2 129.6(12) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C4 119.1(15) . . ?
C48 C41 C4 117.7(13) . . ?
C48 C41 C42 123.1(14) . . ?
N4 C42 C41 120.2(15) . . ?
N4 C42 C43 107.9(13) . . ?
C41 C42 C43 131.9(15) . . ?
C42 C43 C46 129.0(15) . . ?
C44 C43 C42 105.8(15) . . ?
C44 C43 C46 125.2(18) . . ?
C43 C44 H44 125.8 . . ?
C45 C44 C43 108.5(17) . . ?
C45 C44 H44 125.8 . . ?
N4 C45 C44 108.8(15) . . ?
N4 C45 C47 124.7(17) . . ?
C44 C45 C47 126.3(16) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 C49 105.6(13) . . ?
C41 C48 N3 119.4(13) . . ?
C41 C48 C49 134.9(14) . . ?
C48 C49 C52 127.9(15) . . ?
C50 C49 C48 107.0(15) . . ?
C50 C49 C52 125.1(16) . . ?
C49 C50 H50 133(10) . . ?
C49 C50 C51 110.6(19) . . ?
C51 C50 H50 117(10) . . ?
N3 C51 C50 107.1(17) . . ?
N3 C51 C53 125.4(17) . . ?
C50 C51 C53 127(2) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F1 B1 N3 107.4(14) . . ?
F1 B1 N4 111.4(14) . . ?
F2 B1 F1 108.8(15) . . ?
F2 B1 N3 110.2(14) . . ?
F2 B1 N4 112.4(15) . . ?
N4 B1 N3 106.5(14) . . ?

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 O1 C7 C6 176.4(10) . . . . ?
Ir1 O1 C7 C8 -2.8(18) . . . . ?
Ir1 N1 C8 C7 9.0(15) . . . . ?
Ir1 N1 C8 C9 -175.4(9) . . . . ?
Ir1 N1 C11 C10 175.6(12) . . . . ?
Ir1 N1 C11 C13 -8(3) . . . . ?
Ir1 C14 C15 C16 62.1(14) . . . . ?
Ir1 C14 C15 C20 -118(2) . . . . ?
Ir1 C14 C18 C17 -63.8(12) . . . . ?
Ir1 C14 C18 C23 121(2) . . . . ?
Ir1 C15 C16 C17 59.6(14) . . . . ?
Ir1 C15 C16 C21 -124(2) . . . . ?
Ir1 C16 C17 C18 59.9(13) . . . . ?
Ir1 C16 C17 C22 -118.7(18) . . . . ?
Ir1 C17 C18 C14 62.2(12) . . . . ?
Ir1 C17 C18 C23 -123(2) . . . . ?
Ir2 O2 C24 C2 -170.4(10) . . . . ?
Ir2 O2 C24 C25 6.0(18) . . . . ?
Ir2 N2 C25 C24 -2.1(18) . . . . ?
Ir2 N2 C25 C26 -176.0(12) . . . . ?
Ir2 N2 C28 C27 172.4(15) . . . . ?
Ir2 N2 C28 C30 -4(3) . . . . ?
Ir2 C31 C32 C33 58.9(11) . . . . ?
Ir2 C31 C32 C37 -120.0(17) . . . . ?
Ir2 C31 C35 C34 -62.6(11) . . . . ?
Ir2 C31 C35 C40 125.9(17) . . . . ?
Ir2 C32 C33 C34 61.7(11) . . . . ?
Ir2 C32 C33 C38 -123.8(18) . . . . ?
Ir2 C33 C34 C35 59.3(11) . . . . ?
Ir2 C33 C34 C39 -123.4(17) . . . . ?
Ir2 C34 C35 C31 62.9(11) . . . . ?
Ir2 C34 C35 C40 -125.7(17) . . . . ?
O1 C7 C8 N1 -4(2) . . . . ?
O1 C7 C8 C9 -177.7(17) . . . . ?
O2 C24 C25 N2 -3(2) . . . . ?
O2 C24 C25 C26 169.1(19) . . . . ?
N1 C8 C9 C10 -2.8(17) . . . . ?
N1 C8 C9 C12 174.6(15) . . . . ?
N2 C25 C26 C27 2(2) . . . . ?
N2 C25 C26 C29 176.9(18) . . . . ?
N3 C48 C49 C50 0.8(17) . . . . ?
N3 C48 C49 C52 -178.1(14) . . . . ?
N4 C42 C43 C44 0.6(17) . . . . ?
N4 C42 C43 C46 -178.9(16) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C1 C2 C24 O2 -68(2) . . . . ?
C1 C2 C24 C25 116.1(18) . . . . ?
C1 C6 C7 O1 -44(2) . . . . ?
C1 C6 C7 C8 134.8(16) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
C2 C1 C6 C7 180.0(15) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C2 C3 C4 C41 171.1(14) . . . . ?
C2 C24 C25 N2 173.4(14) . . . . ?
C2 C24 C25 C26 -15(3) . . . . ?
C3 C2 C24 O2 102.8(16) . . . . ?
C3 C2 C24 C25 -73(2) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C3 C4 C41 C42 106.8(17) . . . . ?
C3 C4 C41 C48 -76.1(18) . . . . ?
C4 C5 C6 C1 -3(3) . . . . ?
C4 C5 C6 C7 178.3(16) . . . . ?
C4 C41 C42 N4 173.5(12) . . . . ?
C4 C41 C42 C43 -6(2) . . . . ?
C4 C41 C48 N3 -173.6(12) . . . . ?
C4 C41 C48 C49 3(2) . . . . ?
C5 C4 C41 C42 -78.3(18) . . . . ?
C5 C4 C41 C48 98.8(17) . . . . ?
C5 C6 C7 O1 134.5(16) . . . . ?
C5 C6 C7 C8 -46(2) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C6 C1 C2 C24 169.7(15) . . . . ?
C6 C7 C8 N1 176.9(13) . . . . ?
C6 C7 C8 C9 3(3) . . . . ?
C7 C8 C9 C10 171.1(18) . . . . ?
C7 C8 C9 C12 -12(3) . . . . ?
C8 N1 C11 C10 -2.9(18) . . . . ?
C8 N1 C11 C13 173.1(15) . . . . ?
C8 C9 C10 C11 1.0(19) . . . . ?
C9 C10 C11 N1 1(2) . . . . ?
C9 C10 C11 C13 -174.2(18) . . . . ?
C11 N1 C8 C7 -172.1(13) . . . . ?
C11 N1 C8 C9 3.6(16) . . . . ?
C12 C9 C10 C11 -176.5(15) . . . . ?
C14 C15 C16 Ir1 -62.0(15) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C14 C15 C16 C21 174(2) . . . . ?
C15 C14 C18 Ir1 61.4(16) . . . . ?
C15 C14 C18 C17 -2(2) . . . . ?
C15 C14 C18 C23 -178(2) . . . . ?
C15 C16 C17 Ir1 -59.0(14) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C15 C16 C17 C22 -177.7(18) . . . . ?
C16 C17 C18 Ir1 -61.4(13) . . . . ?
C16 C17 C18 C14 1(2) . . . . ?
C16 C17 C18 C23 176(2) . . . . ?
C18 C14 C15 Ir1 -59.2(15) . . . . ?
C18 C14 C15 C16 3(2) . . . . ?
C18 C14 C15 C20 -177(2) . . . . ?
C19 C14 C15 Ir1 125(2) . . . . ?
C19 C14 C15 C16 -173(2) . . . . ?
C19 C14 C15 C20 7(4) . . . . ?
C19 C14 C18 Ir1 -122(2) . . . . ?
C19 C14 C18 C17 173.9(19) . . . . ?
C19 C14 C18 C23 -1(3) . . . . ?
C20 C15 C16 Ir1 118(2) . . . . ?
C20 C15 C16 C17 178(2) . . . . ?
C20 C15 C16 C21 -6(4) . . . . ?
C21 C16 C17 Ir1 125(2) . . . . ?
C21 C16 C17 C18 -175.5(19) . . . . ?
C21 C16 C17 C22 6(3) . . . . ?
C22 C17 C18 Ir1 117(2) . . . . ?
C22 C17 C18 C14 179(2) . . . . ?
C22 C17 C18 C23 -6(3) . . . . ?
C24 C2 C3 C4 -168.5(14) . . . . ?
C24 C25 C26 C27 -170(2) . . . . ?
C24 C25 C26 C29 5(4) . . . . ?
C25 N2 C28 C27 0(2) . . . . ?
C25 N2 C28 C30 -175.9(17) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 N2 1(2) . . . . ?
C26 C27 C28 C30 177.2(19) . . . . ?
C28 N2 C25 C24 172.2(15) . . . . ?
C28 N2 C25 C26 -2(2) . . . . ?
C29 C26 C27 C28 -176.6(19) . . . . ?
C31 C32 C33 Ir2 -59.4(11) . . . . ?
C31 C32 C33 C34 2.3(18) . . . . ?
C31 C32 C33 C38 176.8(17) . . . . ?
C32 C31 C35 Ir2 61.5(11) . . . . ?
C32 C31 C35 C34 -1.1(18) . . . . ?
C32 C31 C35 C40 -172.5(16) . . . . ?
C32 C33 C34 Ir2 -62.3(10) . . . . ?
C32 C33 C34 C35 -3.0(18) . . . . ?
C32 C33 C34 C39 174.3(16) . . . . ?
C33 C34 C35 Ir2 -60.3(12) . . . . ?
C33 C34 C35 C31 2.6(18) . . . . ?
C33 C34 C35 C40 174.0(16) . . . . ?
C35 C31 C32 Ir2 -59.6(11) . . . . ?
C35 C31 C32 C33 -0.7(18) . . . . ?
C35 C31 C32 C37 -179.7(16) . . . . ?
C36 C31 C32 Ir2 120.7(16) . . . . ?
C36 C31 C32 C33 179.6(15) . . . . ?
C36 C31 C32 C37 1(3) . . . . ?
C36 C31 C35 Ir2 -118.7(15) . . . . ?
C36 C31 C35 C34 178.6(15) . . . . ?
C36 C31 C35 C40 7(3) . . . . ?
C37 C32 C33 Ir2 119.6(15) . . . . ?
C37 C32 C33 C34 -178.7(15) . . . . ?
C37 C32 C33 C38 -4(3) . . . . ?
C38 C33 C34 Ir2 123.4(19) . . . . ?
C38 C33 C34 C35 -177.3(18) . . . . ?
C38 C33 C34 C39 0(3) . . . . ?
C39 C34 C35 Ir2 122.3(16) . . . . ?
C39 C34 C35 C31 -174.8(15) . . . . ?
C39 C34 C35 C40 -3(3) . . . . ?
C41 C4 C5 C6 -170.9(15) . . . . ?
C41 C42 C43 C44 -179.4(15) . . . . ?
C41 C42 C43 C46 1(3) . . . . ?
C41 C48 C49 C50 -175.9(17) . . . . ?
C41 C48 C49 C52 5(3) . . . . ?
C42 N4 C45 C44 1.6(18) . . . . ?
C42 N4 C45 C47 177.4(15) . . . . ?
C42 N4 B1 F1 119.3(15) . . . . ?
C42 N4 B1 F2 -118.2(15) . . . . ?
C42 N4 B1 N3 3(2) . . . . ?
C42 C41 C48 N3 3(2) . . . . ?
C42 C41 C48 C49 179.7(15) . . . . ?
C42 C43 C44 C45 0.3(19) . . . . ?
C43 C44 C45 N4 -1.2(19) . . . . ?
C43 C44 C45 C47 -177.0(16) . . . . ?
C45 N4 C42 C41 178.7(13) . . . . ?
C45 N4 C42 C43 -1.4(16) . . . . ?
C45 N4 B1 F1 -59.1(19) . . . . ?
C45 N4 B1 F2 63(2) . . . . ?
C45 N4 B1 N3 -175.9(13) . . . . ?
C46 C43 C44 C45 179.9(16) . . . . ?
C48 N3 C51 C50 -0.4(19) . . . . ?
C48 N3 C51 C53 -177.2(17) . . . . ?
C48 N3 B1 F1 -122.0(16) . . . . ?
C48 N3 B1 F2 119.6(17) . . . . ?
C48 N3 B1 N4 -2.5(19) . . . . ?
C48 C41 C42 N4 -3(2) . . . . ?
C48 C41 C42 C43 176.7(15) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
C49 C50 C51 N3 1(2) . . . . ?
C49 C50 C51 C53 177.6(19) . . . . ?
C51 N3 C48 C41 177.1(14) . . . . ?
C51 N3 C48 C49 -0.2(16) . . . . ?
C51 N3 B1 F1 61(2) . . . . ?
C51 N3 B1 F2 -57(2) . . . . ?
C51 N3 B1 N4 -179.3(14) . . . . ?
C52 C49 C50 C51 177.9(15) . . . . ?
B1 N3 C48 C41 0(2) . . . . ?
B1 N3 C48 C49 -177.4(13) . . . . ?
B1 N3 C51 C50 176.8(15) . . . . ?
B1 N3 C51 C53 0(3) . . . . ?
B1 N4 C42 C41 0(2) . . . . ?
B1 N4 C42 C43 -180.0(14) . . . . ?
B1 N4 C45 C44 -179.8(14) . . . . ?
B1 N4 C45 C47 -4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_inu49-1             
;
PROBLEM: Check Calcd Resid. Dens. 1.19Ang From Ir1 9.38 eA-3
RESPONSE: It is due to the subtle disorder of the Ir metal centers.
;
####################################################################### 
# 
# 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_inu50-1
_database_code_depnum_ccdc_archive 'CCDC 2299412'
loop_
_audit_author_name
_audit_author_address
'Junseong Lee'
;Chonnam National University
South Korea
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'0.804(C H2 Cl2), C50 H54.8 B Cl2 F2 N4 O2 Ru2, 0.3(C10 H14)'
_chemical_formula_sum            'C53.81 H60.61 B Cl3.61 F2 N4 O2 Ru2'
_chemical_formula_weight         1174.16
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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                   12.8846(5)
_cell_length_b                   22.2271(9)
_cell_length_c                   18.3548(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.285(2)
_cell_angle_gamma                90
_cell_volume                     5252.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.858
_cell_measurement_theta_min      2.637
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0860 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.8871. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2399
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_min         1.896
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5983
_reflns_number_total             9627
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         2.105
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9627
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.028
_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)+(0.0774P)²+8.9992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1716
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C38A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C33A)
\\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
3. Same fragment restrains
{C31, C32, C33, C34, C35, C36, C37, C38, C39, C40} sigma for 1-2: 0.02, 1-3:
0.04
as in
{C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A}
4. Others
 Sof(Cl3)=Sof(Cl4)=Sof(C54)=Sof(H54A)=Sof(H54B)=FVAR(1)
 Fixed Sof: C31(0.7) C32(0.7) H32(0.7) C33(0.7) H33(0.7) C34(0.7) C35(0.7)
 H35(0.7) C36(0.7) H36(0.7) C37(0.7) H37A(0.7) H37B(0.7) H37C(0.7) C38(0.7)
 H38(0.7) C39(0.7) H39A(0.7) H39B(0.7) H39C(0.7) C40(0.7) H40A(0.7) H40B(0.7)
 H40C(0.7) C31A(0.3) C32A(0.3) H32A(0.3) C33A(0.3) H33A(0.3) C34A(0.3)
 C35A(0.3) H35A(0.3) C36A(0.3) H36A(0.3) C37A(0.3) H37D(0.3) H37E(0.3)
 H37F(0.3) C38A(0.3) H38A(0.3) C39A(0.3) H39D(0.3) H39E(0.3) H39F(0.3)
 C40A(0.3) H40D(0.3) H40E(0.3) H40F(0.3)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C35(H35), C38(H38),
 C38A(H38A)
5.b Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C10(H10), C27(H27), C32(H32), C33(H33), C36(H36),
 C44(H44), C50(H50), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C37A(H37D,H37E,
 H37F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl3 Cl 0.2666(4) 0.57036(17) 0.3256(2) 0.1089(15) Uani 0.804(6) 1 d . . P . .
Cl4 Cl 0.2360(2) 0.48584(16) 0.43977(18) 0.0858(12) Uani 0.804(6) 1 d . . P . .
C54 C 0.3130(9) 0.5095(6) 0.3762(6) 0.076(4) Uani 0.804(6) 1 d . . P . .
H54A H 0.3254 0.4758 0.3424 0.091 Uiso 0.804(6) 1 calc R U P . .
H54B H 0.3808 0.5207 0.3996 0.091 Uiso 0.804(6) 1 calc R U P . .
Ru1 Ru 0.46373(4) 0.11428(3) 0.70575(3) 0.03614(18) Uani 1 1 d . . . A 1
Ru2 Ru 0.48682(4) 0.35269(3) 0.22529(3) 0.04082(19) Uani 1 1 d . . . A 1
Cl1 Cl 0.34757(12) 0.03277(8) 0.67552(10) 0.0452(5) Uani 1 1 d . . . A 1
Cl2 Cl 0.36226(14) 0.43263(10) 0.21868(12) 0.0625(6) Uani 1 1 d . . . A 1
F1 F -0.2210(3) 0.24020(19) 0.3712(2) 0.0531(11) Uani 1 1 d . . . A 1
F2 F -0.2201(3) 0.1933(2) 0.4811(3) 0.0655(13) Uani 1 1 d . . . A 1
O1 O 0.3756(3) 0.1680(2) 0.6337(2) 0.0375(11) Uani 1 1 d . . . A 1
O2 O 0.3888(3) 0.3076(2) 0.2960(2) 0.0404(12) Uani 1 1 d . . . A 1
N1 N 0.5216(4) 0.0917(2) 0.6090(3) 0.0323(12) Uani 1 1 d . U . A 1
N2 N 0.5281(4) 0.3906(2) 0.3242(3) 0.0383(14) Uani 1 1 d . . . A 1
N3 N -0.1004(4) 0.2745(3) 0.4649(3) 0.0395(14) Uani 1 1 d . . . A 1
N4 N -0.0764(4) 0.1762(3) 0.4046(3) 0.0399(14) Uani 1 1 d . . . A 1
C1 C 0.4030(5) 0.2469(3) 0.4691(4) 0.0322(15) Uani 1 1 d . . . A 1
H1 H 0.4766 0.2493 0.4738 0.039 Uiso 1 1 calc R U . A 1
C2 C 0.3506(4) 0.2094(3) 0.5145(3) 0.0290(14) Uani 1 1 d . . . A 1
C3 C 0.2423(5) 0.2084(3) 0.5089(3) 0.0316(15) Uani 1 1 d . . . A 1
H3 H 0.2049 0.1851 0.5425 0.038 Uiso 1 1 calc R U . A 1
C4 C 0.1881(4) 0.2410(3) 0.4551(3) 0.0303(15) Uani 1 1 d . . . A 1
C5 C 0.2419(5) 0.2774(3) 0.4089(4) 0.0341(15) Uani 1 1 d . . . A 1
H5 H 0.2053 0.2998 0.3720 0.041 Uiso 1 1 calc R U . A 1
C6 C 0.3497(5) 0.2815(3) 0.4163(3) 0.0300(15) Uani 1 1 d . . . A 1
C7 C 0.4055(5) 0.1687(3) 0.5673(3) 0.0328(15) Uani 1 1 d . . . A 1
C8 C 0.4862(5) 0.1303(3) 0.5487(4) 0.0337(16) Uani 1 1 d . . . A 1
C9 C 0.5305(5) 0.1090(3) 0.4824(4) 0.0411(17) Uani 1 1 d . . . A 1
C10 C 0.5902(5) 0.0601(3) 0.5037(4) 0.049(2) Uani 1 1 d . . . A 1
H10 H 0.6284 0.0353 0.4722 0.058 Uiso 1 1 calc R U . A 1
C11 C 0.5852(5) 0.0530(3) 0.5792(4) 0.0407(17) Uani 1 1 d . . . A 1
C12 C 0.5176(6) 0.1326(3) 0.4061(4) 0.051(2) Uani 1 1 d . . . A 1
H12A H 0.5616 0.1682 0.4008 0.077 Uiso 1 1 calc R U . A 1
H12B H 0.4448 0.1436 0.3960 0.077 Uiso 1 1 calc R U . A 1
H12C H 0.5380 0.1015 0.3717 0.077 Uiso 1 1 calc R U . A 1
C13 C 0.6343(5) 0.0037(3) 0.6245(4) 0.052(2) Uani 1 1 d . . . A 1
H13A H 0.6963 0.0191 0.6508 0.078 Uiso 1 1 calc R U . A 1
H13B H 0.6540 -0.0295 0.5926 0.078 Uiso 1 1 calc R U . A 1
H13C H 0.5846 -0.0109 0.6595 0.078 Uiso 1 1 calc R U . A 1
C14 C 0.4809(7) 0.0797(4) 0.8192(4) 0.059(2) Uani 1 1 d . . . A 1
C15 C 0.5777(6) 0.0804(4) 0.7871(4) 0.052(2) Uani 1 1 d . . . A 1
H15 H 0.6147 0.0417 0.7782 0.062 Uiso 1 1 calc R U . A 1
C16 C 0.6124(5) 0.1330(4) 0.7558(4) 0.049(2) Uani 1 1 d . . . A 1
H16 H 0.6742 0.1304 0.7247 0.058 Uiso 1 1 calc R U . A 1
C17 C 0.5558(6) 0.1869(3) 0.7546(4) 0.0470(19) Uani 1 1 d . . . A 1
C18 C 0.4560(6) 0.1845(4) 0.7862(4) 0.049(2) Uani 1 1 d . . . A 1
H18 H 0.4063 0.2185 0.7776 0.059 Uiso 1 1 calc R U . A 1
C19 C 0.4220(6) 0.1326(4) 0.8184(4) 0.054(2) Uani 1 1 d . . . A 1
H19 H 0.3472 0.1299 0.8306 0.065 Uiso 1 1 calc R U . A 1
C20 C 0.4405(9) 0.0211(5) 0.8514(6) 0.100(4) Uani 1 1 d . . . A 1
H20A H 0.4711 -0.0132 0.8265 0.151 Uiso 1 1 calc R U . A 1
H20B H 0.3647 0.0196 0.8447 0.151 Uiso 1 1 calc R U . A 1
H20C H 0.4597 0.0194 0.9036 0.151 Uiso 1 1 calc R U . A 1
C21 C 0.5997(8) 0.2446(4) 0.7214(5) 0.081(3) Uani 1 1 d . . . A 1
H21 H 0.6424 0.2643 0.7613 0.097 Uiso 1 1 calc R U . A 1
C22 C 0.6715(9) 0.2324(6) 0.6622(6) 0.119(5) Uani 1 1 d . U . A 1
H22A H 0.6336 0.2126 0.6216 0.179 Uiso 1 1 calc R U . A 1
H22B H 0.7278 0.2061 0.6805 0.179 Uiso 1 1 calc R U . A 1
H22C H 0.7008 0.2704 0.6454 0.179 Uiso 1 1 calc R U . A 1
C23 C 0.5154(11) 0.2888(5) 0.6997(7) 0.120(4) Uani 1 1 d . U . A 1
H23A H 0.5468 0.3255 0.6808 0.180 Uiso 1 1 calc R U . A 1
H23B H 0.4753 0.2988 0.7423 0.180 Uiso 1 1 calc R U . A 1
H23C H 0.4693 0.2710 0.6618 0.180 Uiso 1 1 calc R U . A 1
C24 C 0.4073(5) 0.3183(3) 0.3635(4) 0.0337(15) Uani 1 1 d . . . A 1
C25 C 0.4795(5) 0.3628(3) 0.3843(4) 0.0351(16) Uani 1 1 d . . . A 1
C26 C 0.5021(5) 0.3968(3) 0.4490(4) 0.0362(16) Uani 1 1 d . . . A 1
C27 C 0.5642(5) 0.4436(3) 0.4282(4) 0.0374(16) Uani 1 1 d . . . A 1
H27 H 0.5931 0.4740 0.4592 0.045 Uiso 1 1 calc R U . A 1
C28 C 0.5774(5) 0.4383(3) 0.3524(4) 0.0388(17) Uani 1 1 d . . . A 1
C29 C 0.4665(6) 0.3845(3) 0.5246(3) 0.0429(17) Uani 1 1 d . . . A 1
H29A H 0.3917 0.3762 0.5225 0.064 Uiso 1 1 calc R U . A 1
H29B H 0.4808 0.4197 0.5556 0.064 Uiso 1 1 calc R U . A 1
H29C H 0.5038 0.3495 0.5450 0.064 Uiso 1 1 calc R U . A 1
C30 C 0.6331(6) 0.4820(4) 0.3050(4) 0.055(2) Uani 1 1 d . . . A 1
H30A H 0.6953 0.4627 0.2866 0.082 Uiso 1 1 calc R U . A 1
H30B H 0.6535 0.5175 0.3337 0.082 Uiso 1 1 calc R U . A 1
H30C H 0.5870 0.4941 0.2639 0.082 Uiso 1 1 calc R U . A 1
C31 C 0.5646(15) 0.3753(8) 0.1256(12) 0.057(5) Uani 0.7 1 d D U P A 1
C32 C 0.6364(12) 0.3559(8) 0.1780(9) 0.043(3) Uani 0.7 1 d D U P A 1
H32 H 0.6940 0.3806 0.1917 0.051 Uiso 0.7 1 calc R U P A 1
C33 C 0.6241(12) 0.2984(7) 0.2116(8) 0.050(4) Uani 0.7 1 d D U P A 1
H33 H 0.6753 0.2858 0.2470 0.060 Uiso 0.7 1 calc R U P A 1
C34 C 0.5410(13) 0.2600(8) 0.1951(10) 0.059(5) Uani 0.7 1 d D U P A 1
C35 C 0.4715(19) 0.2798(10) 0.1416(15) 0.045(6) Uani 0.7 1 d D U P A 1
H35 H 0.4032 0.2584 0.1402 0.054 Uiso 0.7 1 calc R U P A 1
C36 C 0.4697(16) 0.3340(9) 0.1097(12) 0.062(7) Uani 0.7 1 d D U P A 1
H36 H 0.4128 0.3465 0.0788 0.074 Uiso 0.7 1 calc R U P A 1
C37 C 0.5733(15) 0.4354(8) 0.0918(10) 0.082(5) Uani 0.7 1 d D U P A 1
H37A H 0.5037 0.4522 0.0826 0.123 Uiso 0.7 1 calc R U P A 1
H37B H 0.6085 0.4317 0.0457 0.123 Uiso 0.7 1 calc R U P A 1
H37C H 0.6135 0.4620 0.1248 0.123 Uiso 0.7 1 calc R U P A 1
C38 C 0.5314(10) 0.2022(7) 0.2355(8) 0.057(4) Uani 0.7 1 d D U P A 1
H38 H 0.5450 0.2105 0.2886 0.068 Uiso 0.7 1 calc R U P A 1
C39 C 0.4226(11) 0.1762(7) 0.2256(8) 0.090(5) Uani 0.7 1 d D U P A 1
H39A H 0.4066 0.1693 0.1737 0.135 Uiso 0.7 1 calc R U P A 1
H39B H 0.3722 0.2046 0.2448 0.135 Uiso 0.7 1 calc R U P A 1
H39C H 0.4189 0.1380 0.2520 0.135 Uiso 0.7 1 calc R U P A 1
C40 C 0.6113(13) 0.1582(8) 0.2113(9) 0.109(6) Uani 0.7 1 d D U P A 1
H40A H 0.5920 0.1437 0.1622 0.163 Uiso 0.7 1 calc R U P A 1
H40B H 0.6150 0.1240 0.2451 0.163 Uiso 0.7 1 calc R U P A 1
H40C H 0.6793 0.1780 0.2108 0.163 Uiso 0.7 1 calc R U P A 1
C41 C 0.0722(5) 0.2352(3) 0.4469(3) 0.0298(15) Uani 1 1 d . . . A 1
C42 C 0.0323(4) 0.1847(3) 0.4120(4) 0.0322(15) Uani 1 1 d . . . A 1
C43 C 0.0803(5) 0.1347(3) 0.3776(4) 0.0453(19) Uani 1 1 d . . . A 1
C44 C 0.0008(6) 0.0980(4) 0.3520(5) 0.060(2) Uani 1 1 d . . . A 1
H44 H 0.0088 0.0608 0.3272 0.072 Uiso 1 1 calc R U . A 1
C45 C -0.0930(6) 0.1245(3) 0.3685(5) 0.056(2) Uani 1 1 d . . . A 1
C46 C 0.1929(5) 0.1226(3) 0.3693(5) 0.056(2) Uani 1 1 d . . . A 1
H46A H 0.2266 0.1589 0.3511 0.084 Uiso 1 1 calc R U . A 1
H46B H 0.2012 0.0897 0.3345 0.084 Uiso 1 1 calc R U . A 1
H46C H 0.2250 0.1114 0.4166 0.084 Uiso 1 1 calc R U . A 1
C47 C -0.2004(6) 0.1008(4) 0.3532(6) 0.084(3) Uani 1 1 d . . . A 1
H47A H -0.2302 0.0880 0.3990 0.126 Uiso 1 1 calc R U . A 1
H47B H -0.1975 0.0664 0.3200 0.126 Uiso 1 1 calc R U . A 1
H47C H -0.2438 0.1325 0.3307 0.126 Uiso 1 1 calc R U . A 1
C48 C 0.0082(5) 0.2805(3) 0.4732(3) 0.0354(16) Uani 1 1 d . . . A 1
C49 C 0.0297(6) 0.3355(4) 0.5087(4) 0.054(2) Uani 1 1 d . . . A 1
C50 C -0.0657(6) 0.3613(4) 0.5200(5) 0.063(2) Uani 1 1 d . . . A 1
H50 H -0.0763 0.3993 0.5421 0.076 Uiso 1 1 calc R U . A 1
C51 C -0.1429(6) 0.3235(4) 0.4942(4) 0.051(2) Uani 1 1 d . . . A 1
C52 C 0.1330(7) 0.3624(4) 0.5297(6) 0.089(4) Uani 1 1 d . . . A 1
H52A H 0.1737 0.3336 0.5595 0.134 Uiso 1 1 calc R U . A 1
H52B H 0.1228 0.3993 0.5577 0.134 Uiso 1 1 calc R U . A 1
H52C H 0.1703 0.3719 0.4856 0.134 Uiso 1 1 calc R U . A 1
C53 C -0.2583(5) 0.3321(4) 0.4944(5) 0.063(2) Uani 1 1 d . . . A 1
H53A H -0.2744 0.3670 0.5246 0.094 Uiso 1 1 calc R U . A 1
H53B H -0.2907 0.2960 0.5143 0.094 Uiso 1 1 calc R U . A 1
H53C H -0.2854 0.3388 0.4444 0.094 Uiso 1 1 calc R U . A 1
B1 B -0.1596(6) 0.2206(4) 0.4305(5) 0.044(2) Uani 1 1 d . . . A 1
C31A C 0.564(2) 0.2724(12) 0.1947(18) 0.019(7) Uani 0.3 1 d D U P B 2
C32A C 0.482(4) 0.285(2) 0.146(4) 0.051(18) Uani 0.3 1 d D U P B 2
H32A H 0.4279 0.2564 0.1380 0.061 Uiso 0.3 1 calc R U P B 2
C33A C 0.479(2) 0.3415(12) 0.1070(19) 0.026(10) Uani 0.3 1 d D U P B 2
H33A H 0.4285 0.3466 0.0686 0.031 Uiso 0.3 1 calc R U P B 2
C34A C 0.547(2) 0.3887(14) 0.123(2) 0.040(12) Uani 0.3 1 d D U P B 2
C35A C 0.629(3) 0.3750(14) 0.169(2) 0.047(12) Uani 0.3 1 d D U P B 2
H35A H 0.6828 0.4044 0.1742 0.056 Uiso 0.3 1 calc R U P B 2
C36A C 0.642(2) 0.3237(12) 0.2061(17) 0.029(7) Uani 0.3 1 d D U P B 2
H36A H 0.6990 0.3192 0.2398 0.035 Uiso 0.3 1 calc R U P B 2
C37A C 0.579(2) 0.2157(11) 0.2371(16) 0.045(8) Uani 0.3 1 d D U P B 2
H37D H 0.5204 0.2097 0.2687 0.068 Uiso 0.3 1 calc R U P B 2
H37E H 0.6436 0.2184 0.2670 0.068 Uiso 0.3 1 calc R U P B 2
H37F H 0.5833 0.1816 0.2034 0.068 Uiso 0.3 1 calc R U P B 2
C38A C 0.536(2) 0.4480(14) 0.0859(19) 0.058(11) Uani 0.3 1 d D U P B 2
H38A H 0.5428 0.4801 0.1240 0.069 Uiso 0.3 1 calc R U P B 2
C39A C 0.4308(17) 0.4531(11) 0.0492(11) 0.049(7) Uani 0.3 1 d D . P B 2
H39D H 0.4300 0.4314 0.0027 0.073 Uiso 0.3 1 calc R U P B 2
H39E H 0.4144 0.4956 0.0403 0.073 Uiso 0.3 1 calc R U P B 2
H39F H 0.3789 0.4356 0.0805 0.073 Uiso 0.3 1 calc R U P B 2
C40A C 0.626(2) 0.4547(12) 0.0350(13) 0.056(7) Uani 0.3 1 d D U P B 2
H40D H 0.6899 0.4408 0.0597 0.084 Uiso 0.3 1 calc R U P B 2
H40E H 0.6328 0.4971 0.0214 0.084 Uiso 0.3 1 calc R U P B 2
H40F H 0.6115 0.4306 -0.0090 0.084 Uiso 0.3 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C54 1.732(12) . ?
Cl4 C54 1.649(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
Ru1 Cl1 2.4007(18) . ?
Ru1 O1 2.084(4) . ?
Ru1 N1 2.016(5) . ?
Ru1 C14 2.223(8) . ?
Ru1 C15 2.186(7) . ?
Ru1 C16 2.132(7) . ?
Ru1 C17 2.175(7) . ?
Ru1 C18 2.153(7) . ?
Ru1 C19 2.196(8) . ?
Ru2 Cl2 2.394(2) . ?
Ru2 O2 2.101(4) . ?
Ru2 N2 2.052(6) . ?
Ru2 C31 2.18(2) . ?
Ru2 C32 2.146(16) . ?
Ru2 C33 2.164(13) . ?
Ru2 C34 2.251(18) . ?
Ru2 C35 2.24(3) . ?
Ru2 C36 2.16(2) . ?
F1 B1 1.390(9) . ?
F2 B1 1.376(9) . ?
O1 C7 1.293(7) . ?
O2 C24 1.275(7) . ?
N1 C8 1.459(8) . ?
N1 C11 1.322(8) . ?
N2 C25 1.431(9) . ?
N2 C28 1.330(8) . ?
N3 C48 1.408(8) . ?
N3 C51 1.342(9) . ?
N3 B1 1.541(10) . ?
N4 C42 1.415(8) . ?
N4 C45 1.339(9) . ?
N4 B1 1.547(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(9) . ?
C1 C6 1.396(9) . ?
C2 C3 1.395(8) . ?
C2 C7 1.485(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(8) . ?
C4 C5 1.379(9) . ?
C4 C41 1.502(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(8) . ?
C6 C24 1.489(9) . ?
C7 C8 1.398(9) . ?
C8 C9 1.444(9) . ?
C9 C10 1.379(10) . ?
C9 C12 1.499(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(10) . ?
C11 C13 1.501(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.401(12) . ?
C14 C19 1.399(12) . ?
C14 C20 1.531(12) . ?
C15 H15 1.0000 . ?
C15 C16 1.384(11) . ?
C16 H16 1.0000 . ?
C16 C17 1.403(10) . ?
C17 C18 1.432(11) . ?
C17 C21 1.537(11) . ?
C18 H18 1.0000 . ?
C18 C19 1.376(11) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.479(14) . ?
C21 C23 1.507(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.400(9) . ?
C25 C26 1.428(9) . ?
C26 C27 1.375(9) . ?
C26 C29 1.503(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.414(9) . ?
C28 C30 1.504(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.38(2) . ?
C31 C36 1.55(2) . ?
C31 C37 1.48(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.43(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.39(2) . ?
C34 C35 1.37(2) . ?
C34 C38 1.49(2) . ?
C35 H35 1.0000 . ?
C35 C36 1.34(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.520(17) . ?
C38 C40 1.502(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.381(9) . ?
C41 C48 1.398(9) . ?
C42 C43 1.432(9) . ?
C43 C44 1.377(10) . ?
C43 C46 1.489(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(11) . ?
C45 C47 1.496(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.408(10) . ?
C49 C50 1.380(10) . ?
C49 C52 1.495(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(11) . ?
C51 C53 1.499(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C31A C32A 1.38(3) . ?
C31A C36A 1.53(3) . ?
C31A C37A 1.49(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.45(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.38(3) . ?
C34A C35A 1.37(3) . ?
C34A C38A 1.48(3) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.34(3) . ?
C36A H36A 0.9500 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38A 1.0000 . ?
C38A C39A 1.50(2) . ?
C38A C40A 1.52(3) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 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
Cl3 C54 H54A 108.5 . . ?
Cl3 C54 H54B 108.5 . . ?
Cl4 C54 Cl3 115.1(7) . . ?
Cl4 C54 H54A 108.5 . . ?
Cl4 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
O1 Ru1 Cl1 88.10(13) . . ?
O1 Ru1 C14 145.5(3) . . ?
O1 Ru1 C15 164.8(3) . . ?
O1 Ru1 C16 128.2(3) . . ?
O1 Ru1 C17 96.3(2) . . ?
O1 Ru1 C18 88.9(2) . . ?
O1 Ru1 C19 110.1(3) . . ?
N1 Ru1 Cl1 81.84(15) . . ?
N1 Ru1 O1 78.19(19) . . ?
N1 Ru1 C14 135.5(3) . . ?
N1 Ru1 C15 104.7(3) . . ?
N1 Ru1 C16 94.1(3) . . ?
N1 Ru1 C17 109.4(3) . . ?
N1 Ru1 C18 144.4(3) . . ?
N1 Ru1 C19 171.4(3) . . ?
C14 Ru1 Cl1 89.6(2) . . ?
C15 Ru1 Cl1 107.1(2) . . ?
C15 Ru1 C14 37.1(3) . . ?
C15 Ru1 C19 66.7(3) . . ?
C16 Ru1 Cl1 142.0(2) . . ?
C16 Ru1 C14 67.0(3) . . ?
C16 Ru1 C15 37.4(3) . . ?
C16 Ru1 C17 38.0(3) . . ?
C16 Ru1 C18 68.2(3) . . ?
C16 Ru1 C19 78.9(3) . . ?
C17 Ru1 Cl1 168.5(2) . . ?
C17 Ru1 C14 80.7(3) . . ?
C17 Ru1 C15 68.5(3) . . ?
C17 Ru1 C19 67.9(3) . . ?
C18 Ru1 Cl1 131.3(2) . . ?
C18 Ru1 C14 67.3(3) . . ?
C18 Ru1 C15 80.2(3) . . ?
C18 Ru1 C17 38.6(3) . . ?
C18 Ru1 C19 36.9(3) . . ?
C19 Ru1 Cl1 100.6(2) . . ?
C19 Ru1 C14 36.9(3) . . ?
O2 Ru2 Cl2 88.12(14) . . ?
O2 Ru2 C31 159.4(5) . . ?
O2 Ru2 C32 146.8(5) . . ?
O2 Ru2 C33 108.7(4) . . ?
O2 Ru2 C34 85.2(5) . . ?
O2 Ru2 C35 92.3(6) . . ?
O2 Ru2 C36 118.3(5) . . ?
N2 Ru2 Cl2 83.64(16) . . ?
N2 Ru2 O2 77.9(2) . . ?
N2 Ru2 C31 122.4(5) . . ?
N2 Ru2 C32 98.0(5) . . ?
N2 Ru2 C33 98.5(4) . . ?
N2 Ru2 C34 121.5(5) . . ?
N2 Ru2 C35 156.6(5) . . ?
N2 Ru2 C36 163.4(5) . . ?
C31 Ru2 Cl2 96.7(6) . . ?
C31 Ru2 C34 81.2(6) . . ?
C31 Ru2 C35 67.8(8) . . ?
C32 Ru2 Cl2 124.5(5) . . ?
C32 Ru2 C31 37.1(6) . . ?
C32 Ru2 C33 38.7(6) . . ?
C32 Ru2 C34 68.8(6) . . ?
C32 Ru2 C35 78.6(8) . . ?
C32 Ru2 C36 70.6(7) . . ?
C33 Ru2 Cl2 163.2(4) . . ?
C33 Ru2 C31 68.0(7) . . ?
C33 Ru2 C34 36.7(5) . . ?
C33 Ru2 C35 64.3(7) . . ?
C33 Ru2 C36 80.3(6) . . ?
C34 Ru2 Cl2 151.7(4) . . ?
C35 Ru2 Cl2 117.5(5) . . ?
C35 Ru2 C34 35.7(6) . . ?
C36 Ru2 Cl2 92.9(6) . . ?
C36 Ru2 C31 41.8(6) . . ?
C36 Ru2 C34 66.6(7) . . ?
C36 Ru2 C35 35.4(6) . . ?
C7 O1 Ru1 115.4(4) . . ?
C24 O2 Ru2 114.6(4) . . ?
C8 N1 Ru1 114.0(4) . . ?
C11 N1 Ru1 141.6(5) . . ?
C11 N1 C8 104.4(5) . . ?
C25 N2 Ru2 113.5(4) . . ?
C28 N2 Ru2 140.8(5) . . ?
C28 N2 C25 105.2(6) . . ?
C48 N3 B1 126.3(6) . . ?
C51 N3 C48 107.4(6) . . ?
C51 N3 B1 126.2(6) . . ?
C42 N4 B1 125.5(6) . . ?
C45 N4 C42 107.5(6) . . ?
C45 N4 B1 127.0(6) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.0(6) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 C3 118.6(6) . . ?
C1 C2 C7 122.2(5) . . ?
C3 C2 C7 119.2(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C41 119.7(6) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 C41 120.7(6) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(6) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C24 120.7(5) . . ?
C5 C6 C1 119.5(6) . . ?
C5 C6 C24 119.6(6) . . ?
O1 C7 C2 118.1(6) . . ?
O1 C7 C8 118.4(6) . . ?
C8 C7 C2 123.5(6) . . ?
C7 C8 N1 112.7(5) . . ?
C7 C8 C9 136.8(6) . . ?
C9 C8 N1 108.9(5) . . ?
C8 C9 C12 129.8(6) . . ?
C10 C9 C8 104.8(6) . . ?
C10 C9 C12 125.5(7) . . ?
C9 C10 H10 125.6 . . ?
C9 C10 C11 108.8(6) . . ?
C11 C10 H10 125.6 . . ?
N1 C11 C10 113.0(6) . . ?
N1 C11 C13 120.1(6) . . ?
C10 C11 C13 126.5(6) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Ru1 70.0(4) . . ?
C15 C14 C20 119.6(9) . . ?
C19 C14 Ru1 70.5(4) . . ?
C19 C14 C15 118.6(8) . . ?
C19 C14 C20 121.8(9) . . ?
C20 C14 Ru1 129.3(6) . . ?
Ru1 C15 H15 119.8 . . ?
C14 C15 Ru1 72.9(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 Ru1 69.2(4) . . ?
C16 C15 C14 119.4(7) . . ?
C16 C15 H15 119.8 . . ?
Ru1 C16 H16 117.7 . . ?
C15 C16 Ru1 73.4(4) . . ?
C15 C16 H16 117.7 . . ?
C15 C16 C17 123.5(7) . . ?
C17 C16 Ru1 72.7(4) . . ?
C17 C16 H16 117.7 . . ?
C16 C17 Ru1 69.3(4) . . ?
C16 C17 C18 115.8(7) . . ?
C16 C17 C21 121.3(8) . . ?
C18 C17 Ru1 69.8(4) . . ?
C18 C17 C21 122.9(8) . . ?
C21 C17 Ru1 131.2(5) . . ?
Ru1 C18 H18 119.2 . . ?
C17 C18 Ru1 71.5(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 Ru1 73.3(5) . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 H18 119.2 . . ?
Ru1 C19 H19 118.3 . . ?
C14 C19 Ru1 72.6(5) . . ?
C14 C19 H19 118.3 . . ?
C18 C19 Ru1 69.9(4) . . ?
C18 C19 C14 121.8(8) . . ?
C18 C19 H19 118.3 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 106.0 . . ?
C22 C21 C17 112.9(9) . . ?
C22 C21 H21 106.0 . . ?
C22 C21 C23 113.0(10) . . ?
C23 C21 C17 112.1(9) . . ?
C23 C21 H21 106.0 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 C6 116.8(6) . . ?
O2 C24 C25 119.6(6) . . ?
C25 C24 C6 123.6(6) . . ?
C24 C25 N2 113.7(6) . . ?
C24 C25 C26 135.4(6) . . ?
C26 C25 N2 109.4(6) . . ?
C25 C26 C29 127.7(6) . . ?
C27 C26 C25 105.7(6) . . ?
C27 C26 C29 126.6(6) . . ?
C26 C27 H27 126.1 . . ?
C26 C27 C28 107.8(6) . . ?
C28 C27 H27 126.1 . . ?
N2 C28 C27 112.0(6) . . ?
N2 C28 C30 121.4(6) . . ?
C27 C28 C30 126.5(7) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Ru2 70.1(11) . . ?
C32 C31 C36 116.7(15) . . ?
C32 C31 C37 121.1(16) . . ?
C36 C31 Ru2 68.6(11) . . ?
C37 C31 Ru2 127.3(15) . . ?
C37 C31 C36 122.0(17) . . ?
Ru2 C32 H32 128.1 . . ?
C31 C32 Ru2 72.8(10) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(14) . . ?
C33 C32 Ru2 71.3(9) . . ?
C33 C32 H32 120.0 . . ?
Ru2 C33 H33 129.3 . . ?
C32 C33 Ru2 70.0(8) . . ?
C32 C33 H33 118.3 . . ?
C34 C33 Ru2 75.0(10) . . ?
C34 C33 C32 123.4(15) . . ?
C34 C33 H33 118.3 . . ?
C33 C34 Ru2 68.2(9) . . ?
C33 C34 C38 119.9(14) . . ?
C35 C34 Ru2 71.6(15) . . ?
C35 C34 C33 115.7(17) . . ?
C35 C34 C38 124.5(15) . . ?
C38 C34 Ru2 129.3(12) . . ?
Ru2 C35 H35 114.5 . . ?
C34 C35 Ru2 72.8(14) . . ?
C34 C35 H35 114.5 . . ?
C36 C35 Ru2 69.4(15) . . ?
C36 C35 C34 127(2) . . ?
C36 C35 H35 114.5 . . ?
Ru2 C36 H36 125.1 . . ?
C31 C36 Ru2 69.7(11) . . ?
C31 C36 H36 121.6 . . ?
C35 C36 Ru2 75.2(16) . . ?
C35 C36 C31 116.8(18) . . ?
C35 C36 H36 121.6 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 108.2 . . ?
C34 C38 C39 111.3(12) . . ?
C34 C38 C40 110.0(14) . . ?
C39 C38 H38 108.2 . . ?
C40 C38 H38 108.2 . . ?
C40 C38 C39 110.9(13) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C4 117.8(5) . . ?
C42 C41 C48 122.1(6) . . ?
C48 C41 C4 120.0(6) . . ?
N4 C42 C43 107.3(6) . . ?
C41 C42 N4 120.1(6) . . ?
C41 C42 C43 132.6(6) . . ?
C42 C43 C46 128.6(6) . . ?
C44 C43 C42 106.4(6) . . ?
C44 C43 C46 125.0(7) . . ?
C43 C44 H44 125.8 . . ?
C43 C44 C45 108.4(7) . . ?
C45 C44 H44 125.8 . . ?
N4 C45 C44 110.4(6) . . ?
N4 C45 C47 121.5(7) . . ?
C44 C45 C47 128.0(8) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 C49 108.0(6) . . ?
C41 C48 N3 119.4(6) . . ?
C41 C48 C49 132.6(6) . . ?
C48 C49 C52 128.6(7) . . ?
C50 C49 C48 105.7(7) . . ?
C50 C49 C52 125.7(8) . . ?
C49 C50 H50 125.3 . . ?
C51 C50 C49 109.4(7) . . ?
C51 C50 H50 125.3 . . ?
N3 C51 C50 109.5(6) . . ?
N3 C51 C53 121.7(8) . . ?
C50 C51 C53 128.9(7) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F1 B1 N3 109.5(6) . . ?
F1 B1 N4 109.8(7) . . ?
F2 B1 F1 110.3(6) . . ?
F2 B1 N3 110.6(7) . . ?
F2 B1 N4 110.1(6) . . ?
N3 B1 N4 106.5(5) . . ?
C32A C31A C36A 115(2) . . ?
C32A C31A C37A 126(2) . . ?
C37A C31A C36A 119(2) . . ?
C31A C32A H32A 120.1 . . ?
C31A C32A C33A 120(2) . . ?
C33A C32A H32A 120.1 . . ?
C32A C33A H33A 118.2 . . ?
C34A C33A C32A 124(3) . . ?
C34A C33A H33A 118.2 . . ?
C33A C34A C38A 122(2) . . ?
C35A C34A C33A 115(2) . . ?
C35A C34A C38A 122(2) . . ?
C34A C35A H35A 117.3 . . ?
C36A C35A C34A 125(3) . . ?
C36A C35A H35A 117.3 . . ?
C31A C36A H36A 119.9 . . ?
C35A C36A C31A 120(2) . . ?
C35A C36A H36A 119.9 . . ?
C31A C37A H37D 109.5 . . ?
C31A C37A H37E 109.5 . . ?
C31A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C34A C38A H38A 108.2 . . ?
C34A C38A C39A 109.7(19) . . ?
C34A C38A C40A 108(2) . . ?
C39A C38A H38A 108.2 . . ?
C39A C38A C40A 114(2) . . ?
C40A C38A H38A 108.2 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 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
Ru1 O1 C7 C2 -175.8(4) . . . . ?
Ru1 O1 C7 C8 5.4(7) . . . . ?
Ru1 N1 C8 C7 -10.4(7) . . . . ?
Ru1 N1 C8 C9 -178.6(4) . . . . ?
Ru1 N1 C11 C10 178.0(5) . . . . ?
Ru1 N1 C11 C13 4.4(11) . . . . ?
Ru1 C14 C15 C16 53.2(6) . . . . ?
Ru1 C14 C19 C18 -51.8(7) . . . . ?
Ru1 C15 C16 C17 55.3(6) . . . . ?
Ru1 C16 C17 C18 53.7(6) . . . . ?
Ru1 C16 C17 C21 -126.5(7) . . . . ?
Ru1 C17 C18 C19 56.4(6) . . . . ?
Ru1 C17 C21 C22 -59.8(12) . . . . ?
Ru1 C17 C21 C23 69.2(11) . . . . ?
Ru1 C18 C19 C14 53.0(7) . . . . ?
Ru2 O2 C24 C6 -172.1(4) . . . . ?
Ru2 O2 C24 C25 7.5(7) . . . . ?
Ru2 N2 C25 C24 -4.7(7) . . . . ?
Ru2 N2 C25 C26 -172.6(4) . . . . ?
Ru2 N2 C28 C27 170.0(5) . . . . ?
Ru2 N2 C28 C30 -6.2(11) . . . . ?
Ru2 C31 C32 C33 55.5(14) . . . . ?
Ru2 C31 C36 C35 -61(2) . . . . ?
Ru2 C32 C33 C34 55.3(14) . . . . ?
Ru2 C33 C34 C35 55(2) . . . . ?
Ru2 C33 C34 C38 -123.8(16) . . . . ?
Ru2 C34 C35 C36 46(3) . . . . ?
Ru2 C34 C38 C39 78.3(16) . . . . ?
Ru2 C34 C38 C40 -158.3(12) . . . . ?
Ru2 C35 C36 C31 57.6(19) . . . . ?
O1 C7 C8 N1 3.1(8) . . . . ?
O1 C7 C8 C9 166.7(7) . . . . ?
O2 C24 C25 N2 -1.9(8) . . . . ?
O2 C24 C25 C26 161.7(7) . . . . ?
N1 C8 C9 C10 -0.5(7) . . . . ?
N1 C8 C9 C12 179.5(7) . . . . ?
N2 C25 C26 C27 -0.8(7) . . . . ?
N2 C25 C26 C29 179.5(6) . . . . ?
N3 C48 C49 C50 -0.6(9) . . . . ?
N3 C48 C49 C52 -179.8(9) . . . . ?
N4 C42 C43 C44 -0.7(8) . . . . ?
N4 C42 C43 C46 178.9(7) . . . . ?
C1 C2 C3 C4 4.9(9) . . . . ?
C1 C2 C7 O1 132.0(6) . . . . ?
C1 C2 C7 C8 -49.3(9) . . . . ?
C1 C6 C24 O2 122.2(6) . . . . ?
C1 C6 C24 C25 -57.4(9) . . . . ?
C2 C1 C6 C5 -0.7(9) . . . . ?
C2 C1 C6 C24 -175.1(6) . . . . ?
C2 C3 C4 C5 -3.5(9) . . . . ?
C2 C3 C4 C41 175.2(6) . . . . ?
C2 C7 C8 N1 -175.6(5) . . . . ?
C2 C7 C8 C9 -12.0(12) . . . . ?
C3 C2 C7 O1 -50.0(8) . . . . ?
C3 C2 C7 C8 128.8(7) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C3 C4 C41 C42 -78.1(8) . . . . ?
C3 C4 C41 C48 102.9(7) . . . . ?
C4 C5 C6 C1 2.2(9) . . . . ?
C4 C5 C6 C24 176.6(6) . . . . ?
C4 C41 C42 N4 178.2(5) . . . . ?
C4 C41 C42 C43 -2.6(11) . . . . ?
C4 C41 C48 N3 179.8(6) . . . . ?
C4 C41 C48 C49 0.3(11) . . . . ?
C5 C4 C41 C42 100.5(7) . . . . ?
C5 C4 C41 C48 -78.5(8) . . . . ?
C5 C6 C24 O2 -52.2(8) . . . . ?
C5 C6 C24 C25 128.2(7) . . . . ?
C6 C1 C2 C3 -2.8(9) . . . . ?
C6 C1 C2 C7 175.3(6) . . . . ?
C6 C24 C25 N2 177.7(5) . . . . ?
C6 C24 C25 C26 -18.7(12) . . . . ?
C7 C2 C3 C4 -173.2(6) . . . . ?
C7 C8 C9 C10 -164.5(8) . . . . ?
C7 C8 C9 C12 15.5(13) . . . . ?
C8 N1 C11 C10 -3.8(8) . . . . ?
C8 N1 C11 C13 -177.3(6) . . . . ?
C8 C9 C10 C11 -1.7(8) . . . . ?
C9 C10 C11 N1 3.7(9) . . . . ?
C9 C10 C11 C13 176.7(7) . . . . ?
C11 N1 C8 C7 170.8(6) . . . . ?
C11 N1 C8 C9 2.6(7) . . . . ?
C12 C9 C10 C11 178.3(7) . . . . ?
C14 C15 C16 Ru1 -54.9(6) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C15 C14 C19 Ru1 52.7(6) . . . . ?
C15 C14 C19 C18 0.9(11) . . . . ?
C15 C16 C17 Ru1 -55.6(6) . . . . ?
C15 C16 C17 C18 -1.9(10) . . . . ?
C15 C16 C17 C21 177.9(7) . . . . ?
C16 C17 C18 Ru1 -53.4(6) . . . . ?
C16 C17 C18 C19 3.0(10) . . . . ?
C16 C17 C21 C22 29.2(11) . . . . ?
C16 C17 C21 C23 158.3(8) . . . . ?
C17 C18 C19 Ru1 -55.6(6) . . . . ?
C17 C18 C19 C14 -2.6(11) . . . . ?
C18 C17 C21 C22 -151.0(8) . . . . ?
C18 C17 C21 C23 -22.0(12) . . . . ?
C19 C14 C15 Ru1 -53.0(6) . . . . ?
C19 C14 C15 C16 0.2(11) . . . . ?
C20 C14 C15 Ru1 124.6(7) . . . . ?
C20 C14 C15 C16 177.8(7) . . . . ?
C20 C14 C19 Ru1 -124.8(8) . . . . ?
C20 C14 C19 C18 -176.6(7) . . . . ?
C21 C17 C18 Ru1 126.8(7) . . . . ?
C21 C17 C18 C19 -176.8(7) . . . . ?
C24 C25 C26 C27 -165.0(7) . . . . ?
C24 C25 C26 C29 15.3(12) . . . . ?
C25 N2 C28 C27 0.0(7) . . . . ?
C25 N2 C28 C30 -176.1(6) . . . . ?
C25 C26 C27 C28 0.8(7) . . . . ?
C26 C27 C28 N2 -0.6(8) . . . . ?
C26 C27 C28 C30 175.3(6) . . . . ?
C28 N2 C25 C24 168.4(5) . . . . ?
C28 N2 C25 C26 0.5(7) . . . . ?
C29 C26 C27 C28 -179.5(6) . . . . ?
C31 C32 C33 Ru2 -56.2(15) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C31 C36 Ru2 52.7(16) . . . . ?
C32 C31 C36 C35 -8(3) . . . . ?
C32 C33 C34 Ru2 -53.1(14) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C32 C33 C34 C38 -176.9(15) . . . . ?
C33 C34 C35 Ru2 -53.6(16) . . . . ?
C33 C34 C35 C36 -7(4) . . . . ?
C33 C34 C38 C39 163.6(14) . . . . ?
C33 C34 C38 C40 -73(2) . . . . ?
C34 C35 C36 Ru2 -47(3) . . . . ?
C34 C35 C36 C31 10(4) . . . . ?
C35 C34 C38 C39 -15(3) . . . . ?
C35 C34 C38 C40 108(2) . . . . ?
C36 C31 C32 Ru2 -52.0(16) . . . . ?
C36 C31 C32 C33 4(3) . . . . ?
C37 C31 C32 Ru2 122.3(19) . . . . ?
C37 C31 C32 C33 177.8(17) . . . . ?
C37 C31 C36 Ru2 -121.5(19) . . . . ?
C37 C31 C36 C35 178(2) . . . . ?
C38 C34 C35 Ru2 125.5(18) . . . . ?
C38 C34 C35 C36 172(3) . . . . ?
C41 C4 C5 C6 -178.7(6) . . . . ?
C41 C42 C43 C44 -180.0(7) . . . . ?
C41 C42 C43 C46 -0.3(13) . . . . ?
C41 C48 C49 C50 178.8(7) . . . . ?
C41 C48 C49 C52 -0.3(15) . . . . ?
C42 N4 C45 C44 0.4(9) . . . . ?
C42 N4 C45 C47 178.1(8) . . . . ?
C42 N4 B1 F1 118.6(7) . . . . ?
C42 N4 B1 F2 -119.8(7) . . . . ?
C42 N4 B1 N3 0.1(9) . . . . ?
C42 C41 C48 N3 0.8(9) . . . . ?
C42 C41 C48 C49 -178.6(7) . . . . ?
C42 C43 C44 C45 1.0(9) . . . . ?
C43 C44 C45 N4 -0.9(10) . . . . ?
C43 C44 C45 C47 -178.4(9) . . . . ?
C45 N4 C42 C41 179.5(6) . . . . ?
C45 N4 C42 C43 0.2(8) . . . . ?
C45 N4 B1 F1 -58.1(10) . . . . ?
C45 N4 B1 F2 63.5(10) . . . . ?
C45 N4 B1 N3 -176.6(7) . . . . ?
C46 C43 C44 C45 -178.7(8) . . . . ?
C48 N3 C51 C50 1.1(9) . . . . ?
C48 N3 C51 C53 179.7(7) . . . . ?
C48 N3 B1 F1 -120.9(7) . . . . ?
C48 N3 B1 F2 117.4(7) . . . . ?
C48 N3 B1 N4 -2.2(9) . . . . ?
C48 C41 C42 N4 -2.8(9) . . . . ?
C48 C41 C42 C43 176.4(7) . . . . ?
C48 C49 C50 C51 1.3(10) . . . . ?
C49 C50 C51 N3 -1.5(10) . . . . ?
C49 C50 C51 C53 -180.0(8) . . . . ?
C51 N3 C48 C41 -179.8(6) . . . . ?
C51 N3 C48 C49 -0.3(8) . . . . ?
C51 N3 B1 F1 61.2(9) . . . . ?
C51 N3 B1 F2 -60.5(9) . . . . ?
C51 N3 B1 N4 179.9(6) . . . . ?
C52 C49 C50 C51 -179.5(9) . . . . ?
B1 N3 C48 C41 1.9(10) . . . . ?
B1 N3 C48 C49 -178.5(7) . . . . ?
B1 N3 C51 C50 179.3(7) . . . . ?
B1 N3 C51 C53 -2.1(11) . . . . ?
B1 N4 C42 C41 2.3(10) . . . . ?
B1 N4 C42 C43 -177.1(6) . . . . ?
B1 N4 C45 C44 177.7(7) . . . . ?
B1 N4 C45 C47 -4.7(13) . . . . ?
C31A C32A C33A C34A -9(10) . . . . ?
C32A C31A C36A C35A -2(7) . . . . ?
C32A C33A C34A C35A 12(8) . . . . ?
C32A C33A C34A C38A -175(6) . . . . ?
C33A C34A C35A C36A -10(7) . . . . ?
C33A C34A C38A C39A 16(5) . . . . ?
C33A C34A C38A C40A -109(4) . . . . ?
C34A C35A C36A C31A 5(7) . . . . ?
C35A C34A C38A C39A -171(4) . . . . ?
C35A C34A C38A C40A 64(5) . . . . ?
C36A C31A C32A C33A 4(9) . . . . ?
C37A C31A C32A C33A -178(5) . . . . ?
C37A C31A C36A C35A 180(4) . . . . ?
C38A C34A C35A C36A 177(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
