# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_inu3-1
_database_code_depnum_ccdc_archive 'CCDC 1430114'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H52 B F8 N4 O10 Ru2 S2'
_chemical_formula_weight         1430.13

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'
Ru Ru -1.2594 0.8363 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.5419(6)
_cell_length_b                   22.5400(6)
_cell_length_c                   25.4485(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.767(2)
_cell_angle_gamma                90
_cell_volume                     13073.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             5784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84240
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.271
_diffrn_reflns_theta_max         25.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12014
_reflns_number_gt                9112
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1031P)²+130.3749P] 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         12014
_refine_ls_number_parameters     823
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2072
_refine_ls_wR_factor_gt          0.1967
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_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
Ru1 Ru 0.33134(2) 0.67039(2) 0.25300(2) 0.02998(16) Uani 1 1 d . . . . .
Ru2 Ru 0.60348(2) -0.14279(2) 0.42047(2) 0.03368(17) Uani 1 1 d . . . . .
O1 O 0.41374(17) 0.68791(19) 0.31016(19) 0.0331(10) Uani 1 1 d . . . . .
O2 O 0.36717(17) 0.67479(19) 0.19171(19) 0.0331(10) Uani 1 1 d . . . . .
O3 O 0.51813(19) -0.16414(18) 0.37444(19) 0.0352(10) Uani 1 1 d . . . . .
O4 O 0.61818(18) -0.14949(19) 0.34691(18) 0.0346(10) Uani 1 1 d . . . . .
C1 C 0.5142(3) 0.6863(3) 0.3549(3) 0.0404(16) Uani 1 1 d . . . . .
C2 C 0.4625(2) 0.6849(3) 0.3023(3) 0.0292(13) Uani 1 1 d . . . . .
C3 C 0.4704(2) 0.6811(2) 0.2505(3) 0.0254(13) Uani 1 1 d . . . . .
C4 C 0.4215(2) 0.6795(3) 0.1981(3) 0.0318(14) Uani 1 1 d . . . . .
C5 C 0.4318(3) 0.6828(3) 0.1460(3) 0.0430(17) Uani 1 1 d . . . . .
C6 C 0.2888(3) 0.7012(3) 0.3096(3) 0.0416(17) Uani 1 1 d . . . . .
C7 C 0.2913(3) 0.7491(3) 0.2741(3) 0.0399(16) Uani 1 1 d . . . . .
H7 H 0.3073 0.7852 0.2903 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2703(3) 0.7431(3) 0.2160(3) 0.0379(16) Uani 1 1 d . . . . .
H8 H 0.2726 0.7751 0.1938 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2451(3) 0.6889(3) 0.1892(3) 0.0426(17) Uani 1 1 d . . . . .
C10 C 0.2402(3) 0.6428(3) 0.2234(4) 0.0472(19) Uani 1 1 d . . . . .
H10 H 0.2226 0.6075 0.2068 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2617(3) 0.6486(3) 0.2833(3) 0.0446(18) Uani 1 1 d . . . . .
H11 H 0.2576 0.6172 0.3052 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3113(3) 0.7055(4) 0.3730(3) 0.0492(19) Uani 1 1 d . . . . .
H12 H 0.3267 0.6664 0.3883 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2595(4) 0.7191(7) 0.3906(5) 0.099(4) Uani 1 1 d . . . . .
H13A H 0.2380 0.7524 0.3694 0.148 Uiso 1 1 calc R U . . .
H13B H 0.2738 0.7283 0.4303 0.148 Uiso 1 1 calc R U . . .
H13C H 0.2341 0.6852 0.3833 0.148 Uiso 1 1 calc R U . . .
C14 C 0.3605(4) 0.7507(4) 0.3981(4) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.3915 0.7427 0.3848 0.090 Uiso 1 1 calc R U . . .
H14B H 0.3753 0.7480 0.4387 0.090 Uiso 1 1 calc R U . . .
H14C H 0.3455 0.7899 0.3867 0.090 Uiso 1 1 calc R U . . .
C15 C 0.2275(3) 0.6807(4) 0.1262(4) 0.061(2) Uani 1 1 d . . . . .
H15A H 0.2163 0.6402 0.1165 0.092 Uiso 1 1 calc R U . . .
H15B H 0.2601 0.6903 0.1156 0.092 Uiso 1 1 calc R U . . .
H15C H 0.1951 0.7063 0.1066 0.092 Uiso 1 1 calc R U . . .
C16 C 0.4285(3) -0.1611(3) 0.3018(3) 0.0411(17) Uani 1 1 d . . . . .
C17 C 0.4921(3) -0.1609(3) 0.3204(3) 0.0332(15) Uani 1 1 d . . . . .
C18 C 0.5180(3) -0.1566(2) 0.2799(3) 0.0277(13) Uani 1 1 d . . . . .
C19 C 0.5805(3) -0.1547(3) 0.2963(3) 0.0332(15) Uani 1 1 d . . . . .
C20 C 0.6053(3) -0.1566(3) 0.2530(3) 0.0407(16) Uani 1 1 d . . . . .
C21 C 0.5980(4) -0.1644(4) 0.5024(3) 0.054(2) Uani 1 1 d . . . . .
C22 C 0.6341(4) -0.1131(4) 0.5061(3) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.6251 -0.0779 0.5202 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6820(3) -0.1141(4) 0.4894(3) 0.053(2) Uani 1 1 d . . . . .
H23 H 0.7048 -0.0802 0.4937 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6960(3) -0.1640(3) 0.4666(3) 0.0488(19) Uani 1 1 d . . . . .
C25 C 0.6622(3) -0.2155(3) 0.4625(3) 0.0465(18) Uani 1 1 d . . . . .
H25 H 0.6720 -0.2500 0.4479 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6149(3) -0.2162(3) 0.4795(3) 0.0480(19) Uani 1 1 d . . . . .
H26 H 0.5936 -0.2511 0.4761 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5462(5) -0.1624(7) 0.5205(5) 0.097(4) Uani 1 1 d . . . . .
C28 C 0.5678(14) -0.159(2) 0.5828(13) 0.126(15) Uani 0.4 1 d . . P A 1
H28A H 0.5513 -0.1254 0.5940 0.189 Uiso 0.4 1 calc R U P A 1
H28B H 0.6098 -0.1563 0.5977 0.189 Uiso 0.4 1 calc R U P A 1
H28C H 0.5564 -0.1947 0.5972 0.189 Uiso 0.4 1 calc R U P A 1
C29 C 0.5028(8) -0.2024(10) 0.4961(8) 0.121(6) Uani 0.8 1 d . . P A 1
H29A H 0.4905 -0.2001 0.4557 0.182 Uiso 0.8 1 calc R U P A 1
H29B H 0.4700 -0.1938 0.5069 0.182 Uiso 0.8 1 calc R U P A 1
H29C H 0.5170 -0.2417 0.5086 0.182 Uiso 0.8 1 calc R U P A 1
C28B C 0.5171(12) -0.1106(12) 0.5188(12) 0.084(9) Uani 0.4 1 d . . P A 2
H28D H 0.5413 -0.0845 0.5479 0.126 Uiso 0.4 1 calc R U P A 2
H28E H 0.4813 -0.1186 0.5247 0.126 Uiso 0.4 1 calc R U P A 2
H28F H 0.5081 -0.0922 0.4825 0.126 Uiso 0.4 1 calc R U P A 2
C29B C 0.5489(18) -0.222(2) 0.5582(17) 0.126(12) Uani 0.4 1 d . U P A 2
H29D H 0.5752 -0.2158 0.5965 0.189 Uiso 0.4 1 calc R U P A 2
H29E H 0.5627 -0.2551 0.5424 0.189 Uiso 0.4 1 calc R U P A 2
H29F H 0.5105 -0.2310 0.5576 0.189 Uiso 0.4 1 calc R U P A 2
C30 C 0.7432(4) -0.1638(4) 0.4418(4) 0.072(3) Uani 1 1 d . . . . .
H30A H 0.7561 -0.1238 0.4404 0.108 Uiso 1 1 calc R U . . .
H30B H 0.7278 -0.1799 0.4043 0.108 Uiso 1 1 calc R U . . .
H30C H 0.7758 -0.1874 0.4650 0.108 Uiso 1 1 calc R U . . .
C31 C 0.4818(3) 0.3243(3) 0.3219(4) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.4805(3) 0.3876(3) 0.3208(3) 0.0447(18) Uani 1 1 d . . . . .
C33 C 0.4242(3) 0.4043(3) 0.2880(4) 0.0468(19) Uani 1 1 d . . . . .
C34 C 0.3904(3) 0.3518(3) 0.2686(4) 0.057(2) Uani 1 1 d . . . . .
C35 C 0.5320(3) 0.4296(3) 0.3454(4) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.5250 0.4649 0.3227 0.079 Uiso 1 1 calc R U . . .
H35B H 0.5671 0.4106 0.3456 0.079 Uiso 1 1 calc R U . . .
H35C H 0.5365 0.4398 0.3834 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3260(3) 0.3465(4) 0.2366(5) 0.086(4) Uani 1 1 d . . . . .
H36A H 0.3133 0.3072 0.2413 0.130 Uiso 1 1 calc R U . . .
H36B H 0.3174 0.3538 0.1972 0.130 Uiso 1 1 calc R U . . .
H36C H 0.3057 0.3749 0.2508 0.130 Uiso 1 1 calc R U . . .
C37 C 0.4014(3) 0.4655(3) 0.2784(3) 0.0435(18) Uani 1 1 d . . . . .
C38 C 0.4138(3) 0.5039(3) 0.3231(3) 0.0407(16) Uani 1 1 d . . . . .
H38 H 0.4355 0.4909 0.3596 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3942(3) 0.5613(3) 0.3142(3) 0.0375(15) Uani 1 1 d . . . . .
H39 H 0.4036 0.5867 0.3451 0.045 Uiso 1 1 calc R U . . .
C40 C 0.3484(3) 0.5448(3) 0.2194(3) 0.0405(16) Uani 1 1 d . . . . .
H40 H 0.3252 0.5587 0.1837 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3668(3) 0.4868(3) 0.2244(3) 0.0454(18) Uani 1 1 d . . . . .
H41 H 0.3566 0.4622 0.1929 0.054 Uiso 1 1 calc R U . . .
C42 C 0.5166(3) 0.2229(3) 0.3447(4) 0.049(2) Uani 1 1 d . . . . .
C43 C 0.5537(3) 0.1742(3) 0.3691(4) 0.051(2) Uani 1 1 d . . . . .
C44 C 0.5209(3) 0.1233(3) 0.3458(3) 0.0405(16) Uani 1 1 d . . . . .
C45 C 0.4656(3) 0.1415(3) 0.3079(3) 0.0439(18) Uani 1 1 d . . . . .
C46 C 0.4141(3) 0.1039(3) 0.2741(4) 0.051(2) Uani 1 1 d . . . . .
H46A H 0.3887 0.0989 0.2947 0.077 Uiso 1 1 calc R U . . .
H46B H 0.4277 0.0659 0.2672 0.077 Uiso 1 1 calc R U . . .
H46C H 0.3930 0.1230 0.2386 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6140(3) 0.1750(3) 0.4148(4) 0.063(3) Uani 1 1 d . . . . .
H47A H 0.6173 0.1430 0.4408 0.094 Uiso 1 1 calc R U . . .
H47B H 0.6201 0.2121 0.4346 0.094 Uiso 1 1 calc R U . . .
H47C H 0.6429 0.1702 0.3980 0.094 Uiso 1 1 calc R U . . .
C48 C 0.5386(3) 0.0614(3) 0.3610(3) 0.0388(16) Uani 1 1 d . . . . .
C49 C 0.5937(3) 0.0404(3) 0.3652(3) 0.0396(16) Uani 1 1 d . . . . .
H49 H 0.6199 0.0659 0.3580 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6098(3) -0.0179(3) 0.3801(3) 0.0406(16) Uani 1 1 d . . . . .
H50 H 0.6465 -0.0309 0.3821 0.049 Uiso 1 1 calc R U . . .
C51 C 0.5210(3) -0.0360(3) 0.3870(3) 0.0366(15) Uani 1 1 d . . . . .
H51 H 0.4956 -0.0621 0.3948 0.044 Uiso 1 1 calc R U . . .
C52 C 0.5021(3) 0.0204(3) 0.3718(3) 0.0362(15) Uani 1 1 d . . . . .
H52 H 0.4645 0.0315 0.3686 0.043 Uiso 1 1 calc R U . . .
C53 C 0.5257(3) 0.2848(3) 0.3525(4) 0.050(2) Uani 1 1 d . . . . .
C54 C 0.5806(3) 0.3095(3) 0.3951(5) 0.062(3) Uani 1 1 d . . . . .
C55 C 0.6315(3) 0.3123(4) 0.3845(6) 0.095(4) Uani 1 1 d . . . . .
H55 H 0.6336 0.2953 0.3520 0.114 Uiso 1 1 calc R U . . .
C56 C 0.6806(4) 0.3415(5) 0.4240(8) 0.131(7) Uani 1 1 d . . . . .
H56 H 0.7152 0.3443 0.4171 0.157 Uiso 1 1 calc R U . . .
C57 C 0.6778(5) 0.3662(5) 0.4731(7) 0.122(6) Uani 1 1 d . . . . .
H57 H 0.7106 0.3846 0.4993 0.147 Uiso 1 1 calc R U . . .
C58 C 0.6268(6) 0.3632(4) 0.4825(5) 0.100(4) Uani 1 1 d . . . . .
H58 H 0.6241 0.3800 0.5148 0.120 Uiso 1 1 calc R U . . .
C59 C 0.5786(4) 0.3346(4) 0.4430(5) 0.075(3) Uani 1 1 d . . . . .
H59 H 0.5439 0.3325 0.4497 0.090 Uiso 1 1 calc R U . . .
C60 C 0.7519(7) 0.9750(7) 0.3298(5) 0.112(5) Uani 1 1 d . . . . .
C61 C 0.3463(9) 0.9396(7) 0.4332(12) 0.214(5) Uani 1 1 d D U . . .
B1 B 0.4067(4) 0.2379(4) 0.2782(6) 0.084(5) Uani 1 1 d . . . . .
F1 F 0.3808(3) 0.2266(2) 0.2216(3) 0.106(3) Uani 1 1 d . . . . .
F2 F 0.36847(19) 0.2259(2) 0.3057(4) 0.109(3) Uani 1 1 d . . . . .
F3 F 0.7601(3) 1.0012(4) 0.2880(3) 0.115(2) Uani 1 1 d . . . . .
F4 F 0.6986(5) 0.9555(6) 0.3116(4) 0.202(6) Uani 1 1 d . . . . .
F5 F 0.7824(8) 0.9247(4) 0.3351(6) 0.220(7) Uani 1 1 d . . . . .
F6 F 0.3204(8) 0.9662(7) 0.4658(6) 0.232(5) Uani 1 1 d D U . . .
F7 F 0.3828(7) 0.9672(6) 0.4789(5) 0.225(5) Uani 1 1 d D U . . .
F8 F 0.3277(6) 0.8890(4) 0.4456(4) 0.175(4) Uani 1 1 d D U . . .
N1 N 0.3620(2) 0.5822(2) 0.2630(2) 0.0338(12) Uani 1 1 d . . . . .
N2 N 0.5736(2) -0.0563(2) 0.3916(2) 0.0328(12) Uani 1 1 d . . . . .
N3 N 0.4253(3) 0.3046(3) 0.2890(3) 0.060(2) Uani 1 1 d . . . . .
N4 N 0.4635(2) 0.2014(2) 0.3072(3) 0.0472(16) Uani 1 1 d . . . . .
O5 O 0.8302(4) 1.0370(4) 0.4033(4) 0.115(3) Uani 1 1 d . . . . .
O6 O 0.7621(4) 0.9795(5) 0.4321(4) 0.120(3) Uani 1 1 d . . . . .
O7 O 0.7290(4) 1.0650(5) 0.3736(5) 0.127(3) Uani 1 1 d . . . . .
O8 O 0.3382(8) 1.0248(5) 0.3694(5) 0.207(7) Uani 1 1 d . . . . .
O9 O 0.3873(9) 0.9316(12) 0.3859(17) 0.49(3) Uani 1 1 d . . . . .
O10 O 0.2893(10) 0.9337(11) 0.3369(7) 0.397(19) Uani 1 1 d . . . . .
S1 S 0.77147(13) 1.01849(13) 0.39299(12) 0.0779(7) Uani 1 1 d . . . . .
S2 S 0.32873(14) 0.96595(16) 0.36925(14) 0.0953(10) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.044(4) . ?
Ru1 O2 2.057(4) . ?
Ru1 N1 2.107(5) . ?
Ru1 C10 2.169(6) . ?
Ru1 C11 2.176(7) . ?
Ru1 C9 2.178(6) . ?
Ru1 C6 2.182(7) . ?
Ru1 C8 2.185(6) . ?
Ru1 C7 2.190(6) . ?
Ru2 O4 2.039(5) . ?
Ru2 O3 2.043(4) . ?
Ru2 N2 2.117(5) . ?
Ru2 C22 2.132(7) . ?
Ru2 C23 2.167(7) . ?
Ru2 C25 2.183(7) . ?
Ru2 C26 2.183(7) . ?
Ru2 C24 2.188(7) . ?
Ru2 C21 2.193(8) . ?
O1 C2 1.285(7) . ?
O2 C4 1.286(7) . ?
O3 C17 1.286(8) . ?
O4 C19 1.282(8) . ?
C1 C5 1.339(9) 2_655 ?
C1 C2 1.464(9) . ?
C2 C3 1.407(9) . ?
C3 C4 1.426(9) . ?
C3 C3 1.460(11) 2_655 ?
C4 C5 1.440(10) . ?
C5 C1 1.339(9) 2_655 ?
C6 C11 1.404(10) . ?
C6 C7 1.424(10) . ?
C6 C12 1.502(11) . ?
C7 C8 1.380(10) . ?
C8 C9 1.423(10) . ?
C9 C10 1.388(11) . ?
C9 C15 1.510(11) . ?
C10 C11 1.421(11) . ?
C12 C14 1.528(12) . ?
C12 C13 1.528(11) . ?
C16 C20 1.335(10) 2_655 ?
C16 C17 1.452(9) . ?
C17 C18 1.400(10) . ?
C18 C19 1.434(9) . ?
C18 C18 1.450(12) 2_655 ?
C19 C20 1.443(10) . ?
C20 C16 1.335(10) 2_655 ?
C21 C26 1.433(11) . ?
C21 C22 1.439(12) . ?
C21 C27 1.504(14) . ?
C22 C23 1.390(12) . ?
C23 C24 1.366(12) . ?
C24 C25 1.408(11) . ?
C24 C30 1.510(13) . ?
C25 C26 1.382(11) . ?
C27 C29 1.36(2) . ?
C27 C28B 1.36(2) . ?
C27 C28 1.47(3) . ?
C27 C29B 1.64(4) . ?
C31 C53 1.391(9) . ?
C31 N3 1.401(9) . ?
C31 C32 1.427(9) . ?
C32 C33 1.375(9) . ?
C32 C35 1.516(9) . ?
C33 C34 1.424(10) . ?
C33 C37 1.475(9) . ?
C34 N3 1.343(9) . ?
C34 C36 1.491(10) . ?
C37 C38 1.370(10) . ?
C37 C41 1.405(10) . ?
C38 C39 1.370(9) . ?
C39 N1 1.333(9) . ?
C40 N1 1.334(9) . ?
C40 C41 1.373(9) . ?
C42 N4 1.386(9) . ?
C42 C43 1.413(9) . ?
C42 C53 1.416(9) . ?
C43 C44 1.401(9) . ?
C43 C47 1.504(10) . ?
C44 C45 1.404(9) . ?
C44 C48 1.468(9) . ?
C45 N4 1.351(8) . ?
C45 C46 1.499(9) . ?
C48 C52 1.384(9) . ?
C48 C49 1.399(9) . ?
C49 C50 1.383(9) . ?
C50 N2 1.349(9) . ?
C51 N2 1.332(8) . ?
C51 C52 1.359(9) . ?
C53 C54 1.492(10) . ?
C54 C59 1.361(14) . ?
C54 C55 1.373(14) . ?
C55 C56 1.413(14) . ?
C56 C57 1.39(2) . ?
C57 C58 1.36(2) . ?
C58 C59 1.393(13) . ?
C60 F4 1.292(15) . ?
C60 F3 1.298(12) . ?
C60 F5 1.340(19) . ?
C60 S1 1.789(13) . ?
C61 F8 1.310(18) . ?
C61 F7 1.331(18) . ?
C61 F6 1.36(2) . ?
C61 S2 1.63(3) . ?
C61 O9 1.84(3) . ?
B1 F1 1.365(16) . ?
B1 F2 1.388(16) . ?
B1 N4 1.551(10) . ?
B1 N3 1.564(10) . ?
F6 F7 1.44(2) . ?
O5 S1 1.429(8) . ?
O6 S1 1.409(9) . ?
O7 S1 1.431(9) . ?
O8 S2 1.347(12) . ?
O9 S2 1.55(2) . ?
O10 S2 1.245(13) . ?

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 Ru1 O2 86.68(17) . . ?
O1 Ru1 N1 83.16(19) . . ?
O2 Ru1 N1 84.45(19) . . ?
O1 Ru1 C10 157.3(3) . . ?
O2 Ru1 C10 115.2(3) . . ?
N1 Ru1 C10 92.8(2) . . ?
O1 Ru1 C11 119.4(2) . . ?
O2 Ru1 C11 153.1(2) . . ?
N1 Ru1 C11 92.1(2) . . ?
C10 Ru1 C11 38.2(3) . . ?
O1 Ru1 C9 157.7(2) . . ?
O2 Ru1 C9 89.8(2) . . ?
N1 Ru1 C9 118.4(3) . . ?
C10 Ru1 C9 37.2(3) . . ?
C11 Ru1 C9 68.4(3) . . ?
O1 Ru1 C6 93.3(2) . . ?
O2 Ru1 C6 158.2(2) . . ?
N1 Ru1 C6 117.2(2) . . ?
C10 Ru1 C6 68.7(3) . . ?
C11 Ru1 C6 37.6(3) . . ?
C9 Ru1 C6 81.9(3) . . ?
O1 Ru1 C8 120.1(2) . . ?
O2 Ru1 C8 93.1(2) . . ?
N1 Ru1 C8 156.5(2) . . ?
C10 Ru1 C8 67.1(3) . . ?
C11 Ru1 C8 79.5(3) . . ?
C9 Ru1 C8 38.1(3) . . ?
C6 Ru1 C8 68.0(3) . . ?
O1 Ru1 C7 94.9(2) . . ?
O2 Ru1 C7 120.2(2) . . ?
N1 Ru1 C7 155.2(2) . . ?
C10 Ru1 C7 79.5(3) . . ?
C11 Ru1 C7 67.2(3) . . ?
C9 Ru1 C7 68.0(3) . . ?
C6 Ru1 C7 38.0(3) . . ?
C8 Ru1 C7 36.8(3) . . ?
O4 Ru2 O3 87.07(18) . . ?
O4 Ru2 N2 84.62(19) . . ?
O3 Ru2 N2 82.41(18) . . ?
O4 Ru2 C22 147.8(3) . . ?
O3 Ru2 C22 123.9(3) . . ?
N2 Ru2 C22 90.6(3) . . ?
O4 Ru2 C23 111.0(3) . . ?
O3 Ru2 C23 161.6(3) . . ?
N2 Ru2 C23 95.5(3) . . ?
C22 Ru2 C23 37.7(3) . . ?
O4 Ru2 C25 94.9(2) . . ?
O3 Ru2 C25 117.0(2) . . ?
N2 Ru2 C25 160.5(2) . . ?
C22 Ru2 C25 79.4(3) . . ?
C23 Ru2 C25 66.4(3) . . ?
O4 Ru2 C26 123.7(3) . . ?
O3 Ru2 C26 93.4(2) . . ?
N2 Ru2 C26 151.3(3) . . ?
C22 Ru2 C26 68.1(3) . . ?
C23 Ru2 C26 79.7(3) . . ?
C25 Ru2 C26 36.9(3) . . ?
O4 Ru2 C24 88.5(3) . . ?
O3 Ru2 C24 153.6(2) . . ?
N2 Ru2 C24 123.0(2) . . ?
C22 Ru2 C24 67.6(3) . . ?
C23 Ru2 C24 36.6(3) . . ?
C25 Ru2 C24 37.6(3) . . ?
C26 Ru2 C24 67.8(3) . . ?
O4 Ru2 C21 161.9(3) . . ?
O3 Ru2 C21 94.6(3) . . ?
N2 Ru2 C21 113.5(3) . . ?
C22 Ru2 C21 38.8(3) . . ?
C23 Ru2 C21 69.3(3) . . ?
C25 Ru2 C21 68.3(3) . . ?
C26 Ru2 C21 38.2(3) . . ?
C24 Ru2 C21 81.9(3) . . ?
C2 O1 Ru1 127.7(4) . . ?
C4 O2 Ru1 128.5(4) . . ?
C17 O3 Ru2 126.7(4) . . ?
C19 O4 Ru2 128.4(4) . . ?
C5 C1 C2 120.7(7) 2_655 . ?
O1 C2 C3 127.6(6) . . ?
O1 C2 C1 113.4(6) . . ?
C3 C2 C1 118.9(5) . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 C3 120.0(7) . 2_655 ?
C4 C3 C3 118.9(7) . 2_655 ?
O2 C4 C3 126.5(6) . . ?
O2 C4 C5 114.5(6) . . ?
C3 C4 C5 119.0(5) . . ?
C1 C5 C4 122.2(6) 2_655 . ?
C11 C6 C7 117.5(7) . . ?
C11 C6 C12 119.1(7) . . ?
C7 C6 C12 123.3(7) . . ?
C11 C6 Ru1 71.0(4) . . ?
C7 C6 Ru1 71.3(4) . . ?
C12 C6 Ru1 130.9(5) . . ?
C8 C7 C6 121.2(7) . . ?
C8 C7 Ru1 71.4(4) . . ?
C6 C7 Ru1 70.7(4) . . ?
C7 C8 C9 121.3(7) . . ?
C7 C8 Ru1 71.8(4) . . ?
C9 C8 Ru1 70.7(4) . . ?
C10 C9 C8 117.8(7) . . ?
C10 C9 C15 121.1(7) . . ?
C8 C9 C15 121.0(7) . . ?
C10 C9 Ru1 71.0(4) . . ?
C8 C9 Ru1 71.2(4) . . ?
C15 C9 Ru1 125.7(5) . . ?
C9 C10 C11 121.3(7) . . ?
C9 C10 Ru1 71.7(4) . . ?
C11 C10 Ru1 71.2(4) . . ?
C6 C11 C10 120.7(7) . . ?
C6 C11 Ru1 71.4(4) . . ?
C10 C11 Ru1 70.6(4) . . ?
C6 C12 C14 114.2(7) . . ?
C6 C12 C13 108.3(7) . . ?
C14 C12 C13 110.9(8) . . ?
C20 C16 C17 121.1(7) 2_655 . ?
O3 C17 C18 127.5(6) . . ?
O3 C17 C16 113.3(6) . . ?
C18 C17 C16 119.1(6) . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 C18 120.4(7) . 2_655 ?
C19 C18 C18 118.3(7) . 2_655 ?
O4 C19 C18 126.1(6) . . ?
O4 C19 C20 114.8(6) . . ?
C18 C19 C20 119.1(6) . . ?
C16 C20 C19 121.7(6) 2_655 . ?
C26 C21 C22 114.6(8) . . ?
C26 C21 C27 123.6(9) . . ?
C22 C21 C27 121.7(9) . . ?
C26 C21 Ru2 70.5(4) . . ?
C22 C21 Ru2 68.3(4) . . ?
C27 C21 Ru2 129.9(6) . . ?
C23 C22 C21 122.5(7) . . ?
C23 C22 Ru2 72.5(4) . . ?
C21 C22 Ru2 72.9(4) . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 Ru2 72.6(4) . . ?
C22 C23 Ru2 69.8(4) . . ?
C23 C24 C25 118.4(8) . . ?
C23 C24 C30 121.9(8) . . ?
C25 C24 C30 119.6(8) . . ?
C23 C24 Ru2 70.9(4) . . ?
C25 C24 Ru2 71.0(4) . . ?
C30 C24 Ru2 125.4(5) . . ?
C26 C25 C24 121.8(7) . . ?
C26 C25 Ru2 71.6(4) . . ?
C24 C25 Ru2 71.4(4) . . ?
C25 C26 C21 121.4(7) . . ?
C25 C26 Ru2 71.5(4) . . ?
C21 C26 Ru2 71.3(4) . . ?
C29 C27 C28 115(2) . . ?
C29 C27 C21 116.7(14) . . ?
C28B C27 C21 120.5(15) . . ?
C28 C27 C21 108.9(14) . . ?
C28B C27 C29B 129.2(19) . . ?
C21 C27 C29B 107.3(16) . . ?
C53 C31 N3 121.4(6) . . ?
C53 C31 C32 131.2(7) . . ?
N3 C31 C32 107.2(6) . . ?
C33 C32 C31 107.2(6) . . ?
C33 C32 C35 125.1(6) . . ?
C31 C32 C35 127.3(6) . . ?
C32 C33 C34 107.9(6) . . ?
C32 C33 C37 126.2(6) . . ?
C34 C33 C37 125.7(6) . . ?
N3 C34 C33 108.6(6) . . ?
N3 C34 C36 122.8(6) . . ?
C33 C34 C36 128.3(6) . . ?
C38 C37 C41 117.7(6) . . ?
C38 C37 C33 119.9(7) . . ?
C41 C37 C33 122.4(7) . . ?
C39 C38 C37 120.1(7) . . ?
N1 C39 C38 122.7(7) . . ?
N1 C40 C41 123.5(7) . . ?
C40 C41 C37 118.3(7) . . ?
N4 C42 C43 108.7(6) . . ?
N4 C42 C53 119.9(6) . . ?
C43 C42 C53 131.4(7) . . ?
C44 C43 C42 105.9(6) . . ?
C44 C43 C47 125.6(6) . . ?
C42 C43 C47 128.3(6) . . ?
C43 C44 C45 107.9(6) . . ?
C43 C44 C48 126.8(6) . . ?
C45 C44 C48 125.1(6) . . ?
N4 C45 C44 108.9(6) . . ?
N4 C45 C46 122.5(6) . . ?
C44 C45 C46 128.6(6) . . ?
C52 C48 C49 115.9(6) . . ?
C52 C48 C44 122.5(6) . . ?
C49 C48 C44 121.6(6) . . ?
C50 C49 C48 120.9(6) . . ?
N2 C50 C49 121.6(6) . . ?
N2 C51 C52 124.3(6) . . ?
C51 C52 C48 120.2(6) . . ?
C31 C53 C42 120.3(6) . . ?
C31 C53 C54 118.1(6) . . ?
C42 C53 C54 121.5(6) . . ?
C59 C54 C55 119.7(8) . . ?
C59 C54 C53 118.9(8) . . ?
C55 C54 C53 121.1(10) . . ?
C54 C55 C56 118.7(12) . . ?
C57 C56 C55 120.7(12) . . ?
C58 C57 C56 119.5(10) . . ?
C57 C58 C59 119.1(14) . . ?
C54 C59 C58 122.3(12) . . ?
F4 C60 F3 107.8(13) . . ?
F4 C60 F5 101.6(13) . . ?
F3 C60 F5 102.5(12) . . ?
F4 C60 S1 114.1(10) . . ?
F3 C60 S1 114.6(9) . . ?
F5 C60 S1 114.8(12) . . ?
F8 C61 F7 112(2) . . ?
F8 C61 F6 87.4(19) . . ?
F7 C61 F6 64.9(14) . . ?
F8 C61 S2 124.8(14) . . ?
F7 C61 S2 122.9(14) . . ?
F6 C61 S2 116.0(16) . . ?
F8 C61 O9 113.4(16) . . ?
F7 C61 O9 105.2(17) . . ?
F6 C61 O9 159.3(17) . . ?
S2 C61 O9 52.4(14) . . ?
F1 B1 F2 110.9(8) . . ?
F1 B1 N4 112.8(10) . . ?
F2 B1 N4 108.2(9) . . ?
F1 B1 N3 110.9(9) . . ?
F2 B1 N3 107.8(10) . . ?
N4 B1 N3 105.9(6) . . ?
C61 F6 F7 56.7(9) . . ?
C61 F7 F6 58.5(10) . . ?
C39 N1 C40 117.6(6) . . ?
C39 N1 Ru1 120.5(5) . . ?
C40 N1 Ru1 121.8(4) . . ?
C51 N2 C50 117.1(5) . . ?
C51 N2 Ru2 123.2(4) . . ?
C50 N2 Ru2 119.6(4) . . ?
C34 N3 C31 109.1(6) . . ?
C34 N3 B1 126.2(6) . . ?
C31 N3 B1 124.7(6) . . ?
C45 N4 C42 108.5(5) . . ?
C45 N4 B1 124.1(6) . . ?
C42 N4 B1 126.4(6) . . ?
S2 O9 C61 56.9(9) . . ?
O6 S1 O5 118.1(6) . . ?
O6 S1 O7 114.3(6) . . ?
O5 S1 O7 114.0(6) . . ?
O6 S1 C60 103.5(6) . . ?
O5 S1 C60 104.0(6) . . ?
O7 S1 C60 99.9(8) . . ?
O10 S2 O8 131.9(13) . . ?
O10 S2 O9 107.7(18) . . ?
O8 S2 O9 110.5(12) . . ?
O10 S2 C61 107.4(10) . . ?
O8 S2 C61 112.0(8) . . ?
O9 S2 C61 70.7(16) . . ?

_refine_diff_density_max         2.031
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.135



####################################################################### 
# 
# 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_lcy01_1-2
_database_code_depnum_ccdc_archive 'CCDC 1430115'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C126.67 B2 F8 N8 O12.67 Ru4 S2'
_chemical_formula_weight         2478.03

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'
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   24.488(2)
_cell_length_b                   24.507(3)
_cell_length_c                   25.043(4)
_cell_angle_alpha                60.821(9)
_cell_angle_beta                 61.007(9)
_cell_angle_gamma                60.124(5)
_cell_volume                     10782(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             3622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.503
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36670
_diffrn_reflns_av_unetI/netI     0.1614
_diffrn_reflns_av_R_equivalents  0.2397
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         13.917
_diffrn_reflns_theta_full        13.917
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6914
_reflns_number_gt                3755
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²+0.2491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6914
_refine_ls_number_parameters     761
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.3250
_refine_ls_R_factor_gt           0.2233
_refine_ls_wR_factor_ref         0.5047
_refine_ls_wR_factor_gt          0.4644
_refine_ls_goodness_of_fit_ref   2.513
_refine_ls_restrained_S_all      2.510
_refine_ls_shift/su_max          1.355
_refine_ls_shift/su_mean         0.006

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
C134 C 0.629(3) 0.252(2) 0.2180(18) 0.05(2) Uiso 1 1 d G . . . .
C135 C 0.682(2) 0.274(3) 0.183(3) 0.04(2) Uiso 1 1 d G . . . .
C136 C 0.679(3) 0.332(3) 0.130(3) 0.07(3) Uiso 1 1 d G . . . .
C137 C 0.622(4) 0.367(2) 0.1112(19) 0.10(3) Uiso 1 1 d G . . . .
C138 C 0.569(2) 0.344(3) 0.146(3) 0.11(3) Uiso 1 1 d G . . . .
C139 C 0.572(2) 0.287(3) 0.200(3) 0.07(3) Uiso 1 1 d G . . . .
Ru6 Ru 0.6685(4) 0.2934(5) 0.9191(5) 0.150(5) Uani 1 1 d . . . . .
C184 C 0.907(3) 1.123(4) 0.2187(18) 0.06(3) Uiso 1 1 d G . . . .
C185 C 0.946(2) 1.069(2) 0.197(3) 0.10(3) Uiso 1 1 d G . . . .
C186 C 0.942(3) 1.069(3) 0.144(3) 0.12(3) Uiso 1 1 d G . . . .
C187 C 0.898(3) 1.124(4) 0.112(2) 0.13(4) Uiso 1 1 d G . . . .
C188 C 0.859(2) 1.179(3) 0.133(3) 0.13(4) Uiso 1 1 d G . . . .
C189 C 0.864(2) 1.178(3) 0.187(3) 0.04(2) Uiso 1 1 d G . . . .
Ru5 Ru 0.9141(3) 0.1627(4) 0.6014(4) 0.102(4) Uani 1 1 d D . . . .
C234 C 0.249(2) 0.594(3) 0.7814(19) 0.09(3) Uiso 1 1 d G . . . .
C235 C 0.210(4) 0.558(3) 0.801(3) 0.13(4) Uiso 1 1 d G . . . .
C236 C 0.153(3) 0.562(3) 0.855(4) 0.12(3) Uiso 1 1 d G . . . .
C237 C 0.135(2) 0.603(3) 0.888(2) 0.10(3) Uiso 1 1 d G . . . .
C238 C 0.175(4) 0.639(3) 0.868(3) 0.10(3) Uiso 1 1 d G . . . .
C239 C 0.232(3) 0.635(3) 0.815(3) 0.07(3) Uiso 1 1 d G . . . .
N13 N 0.947(2) 1.162(2) 0.3185(17) 0.043(18) Uiso 1 1 d DG . . . .
C177 C 0.984(2) 1.203(3) 0.297(2) 0.07(3) Uiso 1 1 d G . . . .
C178 C 1.004(2) 1.228(2) 0.228(2) 0.05(2) Uiso 1 1 d G . . . .
C179 C 0.978(2) 1.203(3) 0.2078(17) 0.04(2) Uiso 1 1 d G . . . .
C180 C 0.943(2) 1.162(2) 0.264(3) 0.06(3) Uiso 1 1 d DG . . . .
C21 C 0.656(2) 0.797(4) 0.532(3) 0.06(3) Uiso 1 1 d G . . . .
C22 C 0.640(3) 0.753(2) 0.594(4) 0.10(3) Uiso 1 1 d G . . . .
C23 C 0.591(3) 0.776(3) 0.645(2) 0.12(4) Uiso 1 1 d G . . . .
C24 C 0.5580(19) 0.844(4) 0.633(3) 0.03(2) Uiso 1 1 d G . . . .
C25 C 0.574(3) 0.8890(19) 0.572(4) 0.05(3) Uiso 1 1 d G . . . .
C26 C 0.623(3) 0.865(3) 0.521(2) 0.07(3) Uiso 1 1 d G . . . .
N16 N 0.357(2) 0.604(2) 0.624(3) 0.05(2) Uiso 1 1 d DG . . . .
C227 C 0.352(2) 0.632(2) 0.5612(19) 0.001(19) Uiso 1 1 d G . . . .
C228 C 0.284(3) 0.666(3) 0.566(3) 0.10(3) Uiso 1 1 d G . . . .
C229 C 0.2464(17) 0.660(3) 0.632(3) 0.08(3) Uiso 1 1 d G . . . .
C230 C 0.291(3) 0.621(3) 0.6679(17) 0.07(3) Uiso 1 1 d G . . . .
C41 C 1.007(2) 0.156(2) 0.526(2) 0.08(3) Uiso 1 1 d G . . . .
C42 C 1.010(2) 0.149(2) 0.583(3) 0.03(2) Uiso 1 1 d G . . . .
C43 C 0.992(2) 0.100(3) 0.640(2) 0.02(2) Uiso 1 1 d G . . . .
C44 C 0.970(2) 0.057(2) 0.639(2) 0.09(3) Uiso 1 1 d G . . . .
C45 C 0.967(2) 0.064(2) 0.582(3) 0.05(2) Uiso 1 1 d G . . . .
C46 C 0.986(2) 0.114(3) 0.525(2) 0.06(3) Uiso 1 1 d G . . . .
C201 C 0.8405(18) 0.264(2) 0.6721(16) 0.08(3) Uiso 1 1 d G . . . .
C202 C 0.844(2) 0.318(2) 0.674(2) 0.07(3) Uiso 1 1 d G . . . .
C203 C 0.804(2) 0.3397(19) 0.728(3) 0.06(3) Uiso 1 1 d G . . . .
C204 C 0.761(2) 0.307(2) 0.779(2) 0.14(4) Uiso 1 1 d G . . . .
C205 C 0.7571(15) 0.2536(18) 0.7769(15) 0.12(4) Uiso 1 1 d G . . . .
C206 C 0.7971(16) 0.2321(17) 0.7235(16) 0.12(4) Uiso 1 1 d G . . . .
C210 C 0.794(2) 0.178(2) 0.721(2) 0.14(4) Uiso 1 1 d G . . . .
C209 C 0.750(3) 0.146(2) 0.773(3) 0.10(3) Uiso 1 1 d G . . . .
C208 C 0.710(2) 0.168(3) 0.826(3) 0.17(4) Uiso 1 1 d G . . . .
C207 C 0.714(2) 0.221(3) 0.8282(18) 0.17(5) Uiso 1 1 d G . . . .
N4 N 1.138(4) 1.335(4) 0.126(3) 0.17(4) Uiso 1 1 d G . . . .
C172 C 1.159(2) 1.275(5) 0.116(2) 0.13(4) Uiso 1 1 d G . . . .
C173 C 1.116(5) 1.241(3) 0.144(4) 0.11(3) Uiso 1 1 d G . . . .
C174 C 1.051(4) 1.266(5) 0.182(3) 0.11(3) Uiso 1 1 d G . . . .
C175 C 1.030(2) 1.325(5) 0.192(3) 0.18(5) Uiso 1 1 d G . . . .
C176 C 1.073(5) 1.360(3) 0.164(4) 0.22(6) Uiso 1 1 d G . . . .
C101 C 0.224(2) 0.3433(19) 0.6703(15) 0.08(3) Uiso 1 1 d G . . . .
C102 C 0.166(2) 0.347(2) 0.670(2) 0.06(3) Uiso 1 1 d G . . . .
C103 C 0.1304(17) 0.306(2) 0.722(2) 0.05(2) Uiso 1 1 d G . . . .
C104 C 0.1534(16) 0.262(2) 0.775(2) 0.08(3) Uiso 1 1 d G . . . .
C105 C 0.2116(15) 0.2589(15) 0.7748(14) 0.07(3) Uiso 1 1 d G . . . .
C106 C 0.2468(14) 0.2995(16) 0.7227(15) 0.09(3) Uiso 1 1 d G . . . .
C110 C 0.3050(17) 0.296(2) 0.723(2) 0.10(3) Uiso 1 1 d G . . . .
C109 C 0.3281(18) 0.252(3) 0.775(3) 0.10(3) Uiso 1 1 d G . . . .
C108 C 0.293(2) 0.212(2) 0.827(2) 0.15(4) Uiso 1 1 d G . . . .
C107 C 0.235(2) 0.215(2) 0.8272(16) 0.11(3) Uiso 1 1 d G . . . .
N11 N 0.581(2) 0.137(2) 0.387(3) 0.06(2) Uiso 1 1 d DG . . . .
C119 C 0.588(2) 0.192(3) 0.330(2) 0.04(2) Uiso 1 1 d G . . . .
C118 C 0.550(3) 0.251(2) 0.348(3) 0.19(5) Uiso 1 1 d G . . . .
C117 C 0.520(2) 0.231(3) 0.416(3) 0.07(3) Uiso 1 1 d G . . . .
C116 C 0.539(3) 0.161(3) 0.4402(19) 0.07(3) Uiso 1 1 d G . . . .
C154 C 0.8094(17) 0.6535(17) 0.776(2) 0.08(3) Uiso 1 1 d G . . . .
C153 C 0.8428(16) 0.6288(18) 0.725(2) 0.06(3) Uiso 1 1 d G . . . .
C152 C 0.822(2) 0.663(2) 0.671(2) 0.10(3) Uiso 1 1 d G . . . .
C151 C 0.767(2) 0.721(2) 0.6681(15) 0.06(3) Uiso 1 1 d G . . . .
C156 C 0.7338(15) 0.7461(15) 0.7194(14) 0.07(3) Uiso 1 1 d G . . . .
C155 C 0.7549(15) 0.7121(16) 0.7733(14) 0.05(2) Uiso 1 1 d G . . . .
C157 C 0.721(2) 0.737(2) 0.8246(16) 0.08(3) Uiso 1 1 d G . . . .
C158 C 0.667(2) 0.795(2) 0.822(2) 0.16(4) Uiso 1 1 d G . . . .
C159 C 0.6459(17) 0.8294(19) 0.768(3) 0.09(3) Uiso 1 1 d G . . . .
C160 C 0.6794(18) 0.8047(17) 0.717(2) 0.16(4) Uiso 1 1 d G . . . .
N14 N 0.8957(19) 1.081(2) 0.382(3) 0.05(2) Uiso 1 1 d DG . . . .
C166 C 0.864(2) 1.041(2) 0.4411(17) 0.05(2) Uiso 1 1 d G . . . .
C167 C 0.831(2) 1.017(2) 0.428(3) 0.10(3) Uiso 1 1 d DG . . . .
C168 C 0.843(3) 1.042(3) 0.360(3) 0.13(4) Uiso 1 1 d G . . . .
C169 C 0.883(2) 1.082(2) 0.3317(15) 0.02(2) Uiso 1 1 d DG . . . .
C37 C 0.186(6) 0.042(7) 0.308(5) 0.23(6) Uiso 1 1 d . . . . .
C308 C 0.127(8) 0.053(9) 1.131(8) 0.35(9) Uiso 1 1 d . . . . .
C130 C 0.660(2) 0.132(2) 0.267(3) 0.05(2) Uiso 1 1 d G . . . .
N12 N 0.660(2) 0.073(3) 0.3214(17) 0.039(18) Uiso 1 1 d DG . . . .
C127 C 0.698(3) 0.018(2) 0.298(3) 0.08(3) Uiso 1 1 d G . . . .
C128 C 0.723(2) 0.043(3) 0.230(3) 0.06(3) Uiso 1 1 d G . . . .
C129 C 0.700(3) 0.113(3) 0.2107(18) 0.05(2) Uiso 1 1 d G . . . .
Ru4 Ru 0.7933(5) 0.6188(5) 0.9204(5) 0.143(4) Uani 1 1 d D . . . .
C218 C 0.396(3) 0.521(3) 0.7900(17) 0.05(3) Uiso 1 1 d G . . . .
C217 C 0.466(3) 0.499(2) 0.762(2) 0.04(2) Uiso 1 1 d G . . . .
C216 C 0.4816(18) 0.521(2) 0.694(2) 0.04(2) Uiso 1 1 d G . . . .
N15 N 0.421(3) 0.557(2) 0.6798(19) 0.07(2) Uiso 1 1 d DG . . . .
C219 C 0.3679(17) 0.557(2) 0.739(3) 0.04(2) Uiso 1 1 d G . . . .
N5 N 0.157(2) 0.779(2) 0.449(2) 0.05(2) Uiso 1 1 d G . . . .
C226 C 0.1380(18) 0.728(3) 0.503(3) 0.04(2) Uiso 1 1 d G . . . .
C225 C 0.174(3) 0.689(2) 0.5468(19) 0.09(3) Uiso 1 1 d G . . . .
C224 C 0.228(3) 0.702(3) 0.536(3) 0.10(3) Uiso 1 1 d G . . . .
C223 C 0.2474(19) 0.753(3) 0.482(3) 0.07(3) Uiso 1 1 d G . . . .
C222 C 0.212(3) 0.791(2) 0.439(2) 0.11(3) Uiso 1 1 d G . . . .
Ru1 Ru 0.3223(3) 0.4136(4) 0.6015(4) 0.104(4) Uani 1 1 d . . . . .
N6 N 0.594(3) 0.358(3) 0.878(2) 0.10(2) Uiso 1 1 d G . . . .
C211 C 0.543(4) 0.342(2) 0.885(2) 0.13(4) Uiso 1 1 d G . . . .
C212 C 0.497(2) 0.389(4) 0.854(3) 0.09(3) Uiso 1 1 d G . . . .
C213 C 0.501(3) 0.452(4) 0.815(3) 0.10(3) Uiso 1 1 d G . . . .
C214 C 0.551(4) 0.468(2) 0.808(2) 0.15(4) Uiso 1 1 d G . . . .
C215 C 0.598(2) 0.421(4) 0.840(3) 0.09(3) Uiso 1 1 d G . . . .
O3 O 0.122(2) 0.226(2) 0.8269(12) 0.078(17) Uiso 1 1 d D . . . .
N2 N 0.836(4) -0.095(3) 0.120(3) 0.15(3) Uiso 1 1 d G . . . .
C126 C 0.863(2) -0.097(3) 0.158(3) 0.15(4) Uiso 1 1 d G . . . .
C125 C 0.829(3) -0.051(4) 0.191(2) 0.14(4) Uiso 1 1 d G . . . .
C124 C 0.767(3) -0.004(3) 0.186(2) 0.04(2) Uiso 1 1 d G . . . .
C123 C 0.740(2) -0.003(3) 0.148(3) 0.10(3) Uiso 1 1 d G . . . .
C122 C 0.774(4) -0.048(4) 0.114(2) 0.12(3) Uiso 1 1 d G . . . .
Ru2 Ru 0.1200(5) 0.1679(5) 0.9198(5) 0.150(5) Uani 1 1 d D . . . .
N1 N 0.384(3) 0.343(3) 0.550(2) 0.10(2) Uiso 1 1 d G . . . .
C115 C 0.371(2) 0.358(2) 0.495(3) 0.05(2) Uiso 1 1 d G . . . .
C114 C 0.415(4) 0.322(3) 0.4531(19) 0.08(3) Uiso 1 1 d G . . . .
C113 C 0.471(3) 0.270(3) 0.466(3) 0.12(4) Uiso 1 1 d G . . . .
C112 C 0.484(2) 0.254(2) 0.521(4) 0.10(3) Uiso 1 1 d G . . . .
C111 C 0.441(4) 0.290(3) 0.563(2) 0.15(4) Uiso 1 1 d G . . . .
Ru3 Ru 0.6630(3) 0.8220(4) 0.6014(4) 0.100(4) Uani 1 1 d D . . . .
N3 N 0.725(2) 0.883(2) 0.549(2) 0.07(2) Uiso 1 1 d G . . . .
C161 C 0.7079(19) 0.937(3) 0.5654(18) 0.12(3) Uiso 1 1 d G . . . .
C162 C 0.742(3) 0.982(2) 0.525(3) 0.08(3) Uiso 1 1 d G . . . .
C163 C 0.793(3) 0.972(3) 0.469(3) 0.06(3) Uiso 1 1 d DG . . . .
C164 C 0.8093(19) 0.918(3) 0.4522(17) 0.10(3) Uiso 1 1 d G . . . .
C165 C 0.775(3) 0.873(2) 0.492(3) 0.06(3) Uiso 1 1 d G . . . .
O2 O 0.247(2) 0.381(3) 0.622(2) 0.10(2) Uiso 1 1 d . . . . .
O1 O 0.339(3) 0.338(3) 0.679(2) 0.11(2) Uiso 1 1 d . . . . .
O9 O 0.880(2) 0.2491(15) 0.621(2) 0.10(2) Uiso 1 1 d D . . . .
O11 O 0.729(2) 0.325(3) 0.828(2) 0.090(18) Uiso 1 1 d . . . . .
O5 O 0.7501(16) 0.753(2) 0.620(2) 0.12(2) Uiso 1 1 d D . . . .
C51 C 0.648(4) 0.332(5) 0.985(4) 0.11(3) Uiso 1 1 d . . . . .
C53 C 0.605(5) 0.286(5) 1.015(4) 0.10(3) Uiso 1 1 d . . . . .
C34 C 0.744(4) 0.550(5) 0.980(4) 0.13(4) Uiso 1 1 d . . . . .
C132 C 0.721(3) 0.154(3) 0.138(3) 0.04(2) Uiso 1 1 d . . . . .
O36 O 0.615(5) 0.588(5) 0.721(4) 0.28(4) Uiso 1 1 d . . . . .
S4 S 0.686(2) 0.542(2) 0.666(2) 0.26(2) Uiso 1 1 d . . . . .
C311 C 0.748(9) 0.926(10) 0.784(8) 0.38(9) Uiso 1 1 d . . . . .
C231 C 0.388(2) 0.645(3) 0.488(2) 0.001(18) Uiso 1 1 d . . . . .
C221 C 0.350(3) 0.509(3) 0.863(3) 0.04(2) Uiso 1 1 d . . . . .
C11 C 0.013(4) 0.235(3) 0.956(4) 2.0(11) Uiso 1 1 d G . . . .
C12 C 0.018(3) 0.172(4) 0.968(3) 0.14(4) Uiso 1 1 d G . . . .
C13 C 0.061(3) 0.116(3) 0.999(3) 0.08(3) Uiso 1 1 d G . . . .
C14 C 0.100(3) 0.124(3) 1.019(2) 0.06(3) Uiso 1 1 d G . . . .
C15 C 0.096(3) 0.187(5) 1.008(3) 0.25(6) Uiso 1 1 d G . . . .
C16 C 0.052(4) 0.243(3) 0.976(4) 0.22(6) Uiso 1 1 d G . . . .
C6 C 0.376(3) 0.491(3) 0.519(3) 0.05(2) Uiso 1 1 d . . . . .
C233 C 0.311(3) 0.590(3) 0.714(3) 0.03(2) Uiso 1 1 d . . . . .
C133 C 0.612(3) 0.200(3) 0.276(3) 0.03(2) Uiso 1 1 d . . . . .
B1 B 0.627(4) 0.066(5) 0.391(5) 0.09(4) Uiso 1 1 d D . . . .
F1 F 0.661(2) 0.033(3) 0.429(2) 0.113(18) Uiso 1 1 d . . . . .
F2 F 0.574(2) 0.034(2) 0.4134(19) 0.109(17) Uiso 1 1 d . . . . .
C52 C 0.740(4) 0.242(4) 0.975(3) 0.09(3) Uiso 1 1 d . . . . .
C29 C 0.770(5) 0.722(5) 0.473(4) 0.15(4) Uiso 1 1 d . . . . .
C120 C 0.521(3) 0.112(3) 0.512(3) 0.05(2) Uiso 1 1 d . . . . .
C303 C 0.957(6) 0.597(6) 0.038(5) 0.17(6) Uiso 1 1 d . . . . .
C302 C 0.932(6) 0.560(7) 0.142(5) 0.20(5) Uiso 1 1 d . . . . .
C301 C 0.837(4) 0.592(5) 0.149(4) 0.14(4) Uiso 1 1 d . . . . .
C182 C 0.990(3) 1.220(3) 0.136(2) 0.02(2) Uiso 1 1 d . . . . .
C30 C 0.516(3) 0.847(4) 0.699(3) 0.08(3) Uiso 1 1 d . . . . .
C28 C 0.687(3) 0.799(4) 0.413(3) 0.07(3) Uiso 1 1 d . . . . .
C170 C 0.854(3) 1.020(3) 0.514(2) 0.02(2) Uiso 1 1 d . . . . .
C183 C 0.917(3) 1.118(3) 0.273(2) 0.04(2) Uiso 1 1 d D . . . .
B3 B 0.429(6) 0.593(8) 0.609(6) 0.19(7) Uiso 1 1 d D . . . .
F5 F 0.465(2) 0.524(2) 0.5883(18) 0.098(16) Uiso 1 1 d . . . . .
F6 F 0.475(3) 0.618(3) 0.570(2) 0.15(2) Uiso 1 1 d . . . . .
O7 O 0.825(2) 0.621(2) 0.8280(12) 0.075(17) Uiso 1 1 d D . . . .
C305 C 0.174(4) 0.961(4) 0.688(3) 0.09(3) Uiso 1 1 d . . . . .
C2 C 0.257(3) 0.517(3) 0.591(4) 0.03(2) Uiso 1 1 d . . . . .
C3 C 0.259(3) 0.493(3) 0.654(3) 0.02(2) Uiso 1 1 d . . . . .
C220 C 0.559(3) 0.506(4) 0.654(3) 0.06(3) Uiso 1 1 d . . . . .
C5 C 0.385(3) 0.466(3) 0.581(3) 0.02(2) Uiso 1 1 d . . . . .
C10 C 0.343(3) 0.441(4) 0.705(3) 0.07(3) Uiso 1 1 d . . . . .
C4 C 0.341(3) 0.469(3) 0.639(4) 0.04(2) Uiso 1 1 d . . . . .
C310 C 0.011(3) 0.789(4) 0.654(3) 0.07(3) Uiso 1 1 d . . . . .
C131 C 0.711(3) -0.054(4) 0.349(3) 0.08(3) Uiso 1 1 d . . . . .
C7 C 0.300(3) 0.540(4) 0.461(4) 0.07(3) Uiso 1 1 d . . . . .
C1 C 0.299(3) 0.517(3) 0.523(3) 0.01(2) Uiso 1 1 d . . . . .
C31 C 0.841(4) 0.550(4) 0.982(3) 0.08(3) Uiso 1 1 d . . . . .
C9 C 0.293(4) 0.605(5) 0.412(4) 0.12(4) Uiso 1 1 d . . . . .
C8 C 0.217(4) 0.541(4) 0.479(3) 0.10(3) Uiso 1 1 d . . . . .
C307 C 0.340(5) 0.766(6) 0.985(5) 0.15(4) Uiso 1 1 d . . . . .
C306 C 0.431(8) 0.822(9) 0.948(7) 0.34(8) Uiso 1 1 d . . . . .
C50 C 0.936(3) 0.014(4) 0.700(3) 0.06(3) Uiso 1 1 d . . . . .
C232 C 0.174(3) 0.675(4) 0.685(3) 0.08(3) Uiso 1 1 d . . . . .
C121 C 0.533(4) 0.331(4) 0.316(3) 0.10(3) Uiso 1 1 d . . . . .
C32 C 0.787(4) 0.591(3) 1.014(3) 0.02(2) Uiso 1 1 d . . . . .
C35 C 0.686(6) 0.665(7) 1.050(5) 0.21(5) Uiso 1 1 d . . . . .
C48 C 1.103(4) 0.187(4) 0.417(3) 0.09(3) Uiso 1 1 d . . . . .
C49 C 1.037(5) 0.272(6) 0.475(4) 0.17(4) Uiso 1 1 d . . . . .
O6 O 0.646(3) 0.837(3) 0.6822(18) 0.13(2) Uiso 1 1 d D . . . .
O8 O 0.729(2) 0.7079(17) 0.880(2) 0.13(2) Uiso 1 1 d D . . . .
C47 C 1.032(4) 0.208(4) 0.468(3) 0.08(3) Uiso 1 1 d . . . . .
C18 C 0.231(10) 0.091(10) 1.044(8) 0.38(10) Uiso 1 1 d . . . . .
O4 O 0.2111(16) 0.177(3) 0.883(2) 0.11(2) Uiso 1 1 d D . . . .
O12 O 0.683(3) 0.230(3) 0.877(3) 0.13(2) Uiso 1 1 d . . . . .
O10 O 0.8307(19) 0.148(3) 0.6763(19) 0.14(2) Uiso 1 1 d D . . . .
S1 S 0.892(2) 0.813(3) 0.337(2) 0.252(19) Uiso 1 1 d . . . . .
S2 S 0.957(2) 0.396(2) 0.336(2) 0.255(19) Uiso 1 1 d . . . . .
F3 F 0.882(2) 1.161(2) 0.4253(19) 0.101(16) Uiso 1 1 d . . . . .
O31 O 0.919(5) 0.886(5) 0.284(4) 0.28(4) Uiso 1 1 d . . . . .
O32 O 0.902(4) 0.419(4) 0.291(3) 0.21(3) Uiso 1 1 d . . . . .
O33 O 0.926(4) 0.382(5) 0.416(4) 0.26(4) Uiso 1 1 d . . . . .
F4 F 0.977(2) 1.079(2) 0.4115(19) 0.102(16) Uiso 1 1 d . . . . .
O39 O 0.884(5) 0.779(5) 0.417(5) 0.29(4) Uiso 1 1 d . . . . .
F32 F 0.987(3) 0.492(3) 0.254(3) 0.20(3) Uiso 1 1 d . . . . .
F31 F 0.983(5) 0.470(6) 0.348(5) 0.38(5) Uiso 1 1 d . . . . .
F33 F 0.061(9) 0.557(10) 0.326(8) 0.70(12) Uiso 1 1 d . . . . .
F36 F 0.724(3) 0.511(3) 0.753(3) 0.20(3) Uiso 1 1 d . . . . .
F35 F 0.951(15) 0.518(18) 0.478(14) 1.1(3) Uiso 1 1 d . . . . .
F34 F 0.795(7) 0.518(8) 0.665(6) 0.52(8) Uiso 1 1 d . . . . .
O37 O 0.721(4) 0.579(5) 0.584(4) 0.26(4) Uiso 1 1 d . . . . .
C313 C 0.964(5) 0.707(6) 0.340(5) 0.18(5) Uiso 1 1 d . . . . .
O38 O 0.986(3) 0.772(4) 0.251(3) 0.17(3) Uiso 1 1 d . . . . .
C27 C 0.700(4) 0.792(4) 0.472(4) 0.09(3) Uiso 1 1 d . . . . .
C33 C 0.727(4) 0.605(4) 1.018(4) 0.09(3) Uiso 1 1 d . . . . .
B2 B 0.926(5) 1.118(4) 0.385(2) 0.10(4) Uiso 1 1 d D . . . .
C36 C 0.696(8) 0.607(9) 0.137(7) 0.33(8) Uiso 1 1 d . . . . .
C17 C 0.164(8) 0.089(8) 1.042(7) 0.25(6) Uiso 1 1 d . . . . .
C321 C 0.280(3) 0.779(3) 0.665(3) 0.04(2) Uiso 1 1 d . . . . .
C322 C 0.321(4) 0.819(5) 0.539(4) 0.12(3) Uiso 1 1 d . . . . .
C323 C 0.574(4) 0.556(4) 0.970(3) 0.09(3) Uiso 1 1 d . . . . .
C324 C 1.014(5) 0.763(5) 0.304(4) 0.16(4) Uiso 1 1 d . . . . .
C325 C 0.907(3) 0.078(4) 0.964(3) 0.06(3) Uiso 1 1 d . . . . .
C326 C 1.032(5) 0.884(6) 0.155(6) 0.18(5) Uiso 1 1 d . . . . .
C327 C 0.833(4) 0.077(5) 0.973(4) 0.13(4) Uiso 1 1 d . . . . .
C328 C 0.734(4) 0.589(5) 0.694(4) 0.11(3) Uiso 1 1 d . . . . .
C329 C 0.101(5) 0.922(6) 0.149(5) 0.18(5) Uiso 1 1 d . . . . .
C330 C 0.357(6) 0.861(6) 0.417(6) 0.21(5) Uiso 1 1 d . . . . .
C331 C 0.617(5) 0.572(5) 0.824(4) 0.15(4) Uiso 1 1 d . . . . .
C332 C 0.385(6) 0.886(6) 0.346(6) 0.20(5) Uiso 1 1 d . . . . .
C333 C 0.914(5) 0.517(5) 0.309(4) 0.13(4) Uiso 1 1 d . . . . .
C334 C 0.915(5) 0.493(6) 0.213(5) 0.18(5) Uiso 1 1 d . . . . .
C335 C 0.999(6) 0.877(6) 0.218(6) 0.16(4) Uiso 1 1 d . . . . .
C336 C 0.574(5) 0.668(6) 0.856(5) 0.19(5) Uiso 1 1 d . . . . .
C337 C 0.140(5) 0.837(6) 0.133(5) 0.19(5) Uiso 1 1 d . . . . .
C338 C 0.658(7) 0.608(8) 0.858(6) 0.27(6) Uiso 1 1 d . . . . .
C339 C 0.917(7) 0.623(8) 0.024(6) 0.23(7) Uiso 1 1 d . . . . .
C340 C 0.429(9) 0.049(10) 0.713(8) 0.39(10) Uiso 1 1 d . . . . .
C341 C 0.533(8) 0.305(9) 0.713(7) 0.36(9) Uiso 1 1 d . . . . .
C342 C 0.582(5) 0.617(6) 0.968(4) 0.16(4) Uiso 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
C134 C135 1.3900 . ?
C134 C139 1.3900 . ?
C134 C133 1.42(7) . ?
C135 C136 1.3900 . ?
C136 C137 1.3900 . ?
C137 C138 1.3900 . ?
C138 C139 1.3900 . ?
Ru6 C51 2.04(8) . ?
Ru6 O11 2.04(5) . ?
Ru6 N6 2.06(4) . ?
Ru6 O12 2.08(6) . ?
Ru6 C307 2.09(10) 2_667 ?
Ru6 C53 2.11(8) . ?
Ru6 C52 2.25(8) . ?
C184 C185 1.3900 . ?
C184 C189 1.3900 . ?
C184 C183 1.42(5) . ?
C185 C186 1.3900 . ?
C186 C187 1.3900 . ?
C187 C188 1.3900 . ?
C188 C189 1.3900 . ?
Ru5 C42 2.04(4) . ?
Ru5 O10 2.04(2) . ?
Ru5 O9 2.07(2) . ?
Ru5 C43 2.08(4) . ?
Ru5 C41 2.13(4) . ?
Ru5 N5 2.14(3) 2_666 ?
Ru5 C44 2.19(4) . ?
Ru5 C46 2.24(4) . ?
Ru5 C45 2.27(4) . ?
C234 C235 1.3900 . ?
C234 C239 1.3900 . ?
C234 C233 1.64(6) . ?
C235 C236 1.3900 . ?
C236 C237 1.3900 . ?
C237 C238 1.3900 . ?
C238 C239 1.3900 . ?
N13 C177 1.4200 . ?
N13 C180 1.4200 . ?
N13 B2 1.480(17) . ?
C177 C178 1.4200 . ?
C177 C310 1.42(7) 2_676 ?
C178 C179 1.4200 . ?
C178 C174 1.50(5) . ?
C179 C180 1.4200 . ?
C179 C182 1.54(5) . ?
C180 C183 1.40(2) . ?
C21 C27 1.38(8) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 Ru3 2.19(4) . ?
C22 C23 1.3900 . ?
C22 Ru3 2.13(5) . ?
C23 C24 1.3900 . ?
C23 Ru3 2.11(4) . ?
C24 C25 1.3900 . ?
C24 C30 1.47(7) . ?
C24 Ru3 2.14(4) . ?
C25 C26 1.3900 . ?
C25 Ru3 2.20(4) . ?
C26 Ru3 2.23(4) . ?
N16 C227 1.4200 . ?
N16 C230 1.4200 . ?
N16 B3 1.52(11) . ?
C227 C228 1.4200 . ?
C227 C231 1.55(5) . ?
C228 C229 1.4200 . ?
C228 C224 1.53(5) . ?
C229 C230 1.4200 . ?
C229 C232 1.60(7) . ?
C230 C233 1.20(7) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.49(7) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C50 1.49(7) . ?
C45 C46 1.3900 . ?
C201 O9 1.27(4) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 O11 1.23(6) . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C205 C207 1.3900 . ?
C206 C210 1.3900 . ?
C210 O10 1.34(6) . ?
C210 C209 1.3900 . ?
C209 C208 1.3900 . ?
C208 C207 1.3900 . ?
C207 O12 1.14(6) . ?
N4 C172 1.3900 . ?
N4 C176 1.3900 . ?
N4 Ru4 2.06(4) 2_776 ?
C172 C173 1.3900 . ?
C173 C174 1.3900 . ?
C174 C175 1.3900 . ?
C175 C176 1.3900 . ?
C101 O2 1.19(5) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 O3 1.29(4) . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C105 C107 1.3900 . ?
C106 C110 1.3900 . ?
C110 O1 1.33(6) . ?
C110 C109 1.3900 . ?
C109 C108 1.3900 . ?
C108 C107 1.3900 . ?
C107 O4 1.28(5) . ?
N11 C116 1.4200 . ?
N11 C119 1.4200 . ?
N11 B1 1.50(7) . ?
C119 C133 1.15(6) . ?
C119 C118 1.4200 . ?
C118 C117 1.4200 . ?
C118 C121 1.62(9) . ?
C117 C116 1.4200 . ?
C117 C113 1.57(5) . ?
C116 C120 1.59(6) . ?
C154 O7 1.28(4) . ?
C154 C153 1.3900 . ?
C154 C155 1.3900 . ?
C153 C152 1.3900 . ?
C152 C151 1.3900 . ?
C151 O5 1.21(5) . ?
C151 C156 1.3900 . ?
C156 C155 1.3900 . ?
C156 C160 1.3900 . ?
C155 C157 1.3900 . ?
C157 O8 1.28(5) . ?
C157 C158 1.3900 . ?
C158 C159 1.3900 . ?
C159 C160 1.3900 . ?
C160 O6 1.20(6) . ?
N14 C169 1.4200 . ?
N14 C166 1.4200 . ?
N14 B2 1.483(17) . ?
C166 C167 1.4200 . ?
C166 C170 1.56(6) . ?
C167 C168 1.4200 . ?
C167 C163 1.452(19) . ?
C168 C169 1.4200 . ?
C168 C305 1.50(7) 2_676 ?
C169 C183 1.37(2) . ?
C308 C17 1.86(16) . ?
C130 N12 1.4200 . ?
C130 C129 1.4200 . ?
C130 C133 1.53(7) . ?
N12 C127 1.4200 . ?
N12 B1 1.49(7) . ?
C127 C128 1.4200 . ?
C127 C131 1.58(8) . ?
C128 C129 1.4200 . ?
C128 C124 1.60(5) . ?
C129 C132 1.55(6) . ?
Ru4 C31 1.96(8) . ?
Ru4 O7 2.033(19) . ?
Ru4 C32 2.03(6) . ?
Ru4 N4 2.06(4) 2_776 ?
Ru4 O8 2.06(2) . ?
Ru4 C34 2.10(9) . ?
Ru4 C33 2.14(8) . ?
C218 C217 1.4200 . ?
C218 C219 1.4200 . ?
C218 C221 1.59(6) . ?
C217 C216 1.4200 . ?
C217 C213 1.55(5) . ?
C216 N15 1.4200 . ?
C216 C220 1.59(7) . ?
N15 C219 1.4200 . ?
N15 B3 1.52(11) . ?
C219 C233 1.50(7) . ?
N5 C226 1.3900 . ?
N5 C222 1.3900 . ?
N5 Ru5 2.14(3) 2_666 ?
C226 C225 1.3900 . ?
C225 C224 1.3900 . ?
C224 C223 1.3900 . ?
C223 C222 1.3900 . ?
Ru1 O1 1.97(6) . ?
Ru1 O2 2.11(5) . ?
Ru1 N1 2.15(4) . ?
Ru1 C2 2.18(7) . ?
Ru1 C5 2.19(6) . ?
Ru1 C4 2.28(7) . ?
Ru1 C3 2.33(6) . ?
Ru1 C1 2.33(6) . ?
Ru1 C6 2.37(6) . ?
N6 C211 1.3900 . ?
N6 C215 1.3900 . ?
C211 C212 1.3900 . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C214 C215 1.3900 . ?
O3 Ru2 2.042(19) . ?
N2 C126 1.3900 . ?
N2 C122 1.3900 . ?
N2 Ru2 2.02(4) 2_656 ?
C126 C125 1.3900 . ?
C125 C124 1.3900 . ?
C124 C123 1.3900 . ?
C123 C122 1.3900 . ?
Ru2 N2 2.02(4) 2_656 ?
Ru2 O4 2.05(2) . ?
Ru2 C13 2.05(5) . ?
Ru2 C14 2.08(5) . ?
Ru2 C12 2.16(6) . ?
Ru2 C15 2.21(5) . ?
Ru2 C11 2.29(7) . ?
Ru2 C16 2.31(7) . ?
N1 C115 1.3900 . ?
N1 C111 1.3900 . ?
C115 C114 1.3900 . ?
C114 C113 1.3900 . ?
C113 C112 1.3900 . ?
C112 C111 1.3900 . ?
Ru3 O6 2.04(2) . ?
Ru3 O5 2.06(2) . ?
Ru3 N3 2.15(3) . ?
N3 C161 1.3900 . ?
N3 C165 1.3900 . ?
C161 C162 1.3900 . ?
C162 C163 1.3900 . ?
C163 C164 1.3900 . ?
C164 C165 1.3900 . ?
C51 C53 1.60(10) . ?
C53 C307 1.31(12) 2_667 ?
C34 C33 1.80(11) . ?
O36 S4 1.86(9) . ?
S4 O37 1.74(8) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C17 1.60(14) . ?
C15 C16 1.3900 . ?
C6 C5 1.45(7) . ?
C6 C1 1.63(7) . ?
B1 F1 1.24(10) . ?
B1 F2 1.59(10) . ?
C52 C307 1.79(11) 2_667 ?
C29 C27 1.71(11) . ?
C303 C339 1.00(17) . ?
C302 C334 1.77(13) . ?
C302 C301 1.99(13) . ?
C28 C27 1.57(8) . ?
B3 F6 1.28(15) . ?
B3 F5 1.68(16) . ?
C305 C168 1.5(6) 2_676 ?
C2 C3 1.41(6) . ?
C2 C1 1.51(6) . ?
C3 C4 1.67(7) . ?
C5 C4 1.33(6) . ?
C10 C4 1.46(7) . ?
C310 C177 1.4(9) 2_676 ?
C7 C1 1.35(7) . ?
C7 C9 1.46(10) . ?
C7 C8 1.85(9) . ?
C31 C32 1.35(8) . ?
C307 C53 1.31(12) 2_667 ?
C307 C52 1.79(11) 2_667 ?
C307 Ru6 2.09(10) 2_667 ?
C32 C33 1.29(8) . ?
C35 C33 1.65(13) . ?
C35 C36 2.00(16) 1_556 ?
C48 C47 1.59(8) . ?
C49 C47 1.73(12) . ?
C18 C17 1.69(19) . ?
S1 O39 1.70(8) . ?
S1 O31 1.85(10) . ?
S1 C313 2.28(12) . ?
S2 O33 1.68(8) . ?
S2 O32 1.87(7) . ?
F3 B2 1.46(9) . ?
O31 C335 1.84(11) . ?
O32 C334 1.92(12) . ?
F4 B2 1.37(9) . ?
F32 C333 1.69(9) . ?
F36 C328 1.80(9) . ?
F34 C328 1.83(16) . ?
C313 C324 1.88(13) . ?
O38 C324 1.64(10) . ?
C36 C35 2.00(16) 1_554 ?
C323 C342 1.59(11) . ?
C325 C327 1.73(9) . ?
C326 C335 1.35(11) . ?
C329 C337 1.98(15) . ?
C330 C332 1.49(12) . ?
C336 C338 1.85(16) . ?

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
C135 C134 C139 120.0 . . ?
C135 C134 C133 135(6) . . ?
C139 C134 C133 104(6) . . ?
C136 C135 C134 120.0 . . ?
C137 C136 C135 120.0 . . ?
C136 C137 C138 120.0 . . ?
C137 C138 C139 120.0 . . ?
C138 C139 C134 120.0 . . ?
C51 Ru6 O11 118(3) . . ?
C51 Ru6 N6 103(3) . . ?
O11 Ru6 N6 84(2) . . ?
C51 Ru6 O12 163(3) . . ?
O11 Ru6 O12 77(2) . . ?
N6 Ru6 O12 85(2) . . ?
C51 Ru6 C307 60(4) . 2_667 ?
O11 Ru6 C307 148(3) . 2_667 ?
N6 Ru6 C307 128(3) . 2_667 ?
O12 Ru6 C307 104(3) . 2_667 ?
C51 Ru6 C53 45(3) . . ?
O11 Ru6 C53 163(3) . . ?
N6 Ru6 C53 95(3) . . ?
O12 Ru6 C53 120(3) . . ?
C307 Ru6 C53 36(3) 2_667 . ?
C51 Ru6 C52 63(3) . . ?
O11 Ru6 C52 100(2) . . ?
N6 Ru6 C52 166(3) . . ?
O12 Ru6 C52 109(3) . . ?
C307 Ru6 C52 48(3) 2_667 . ?
C53 Ru6 C52 77(3) . . ?
C185 C184 C189 120.0 . . ?
C185 C184 C183 115(7) . . ?
C189 C184 C183 125(7) . . ?
C186 C185 C184 120.0 . . ?
C185 C186 C187 120.0 . . ?
C186 C187 C188 120.0 . . ?
C187 C188 C189 120.0 . . ?
C188 C189 C184 120.0 . . ?
C42 Ru5 O10 141(2) . . ?
C42 Ru5 O9 91.4(17) . . ?
O10 Ru5 O9 83(2) . . ?
C42 Ru5 C43 39.4(7) . . ?
O10 Ru5 C43 105(2) . . ?
O9 Ru5 C43 104.5(19) . . ?
C42 Ru5 C41 38.8(7) . . ?
O10 Ru5 C41 168(2) . . ?
O9 Ru5 C41 109(2) . . ?
C43 Ru5 C41 69.8(9) . . ?
C42 Ru5 N5 137(2) . 2_666 ?
O10 Ru5 N5 80(2) . 2_666 ?
O9 Ru5 N5 82.5(18) . 2_666 ?
C43 Ru5 N5 171.4(14) . 2_666 ?
C41 Ru5 N5 103(2) . 2_666 ?
C42 Ru5 C44 69.2(9) . . ?
O10 Ru5 C44 89(2) . . ?
O9 Ru5 C44 138(2) . . ?
C43 Ru5 C44 37.9(7) . . ?
C41 Ru5 C44 80.0(9) . . ?
N5 Ru5 C44 137(2) 2_666 . ?
C42 Ru5 C46 68.1(9) . . ?
O10 Ru5 C46 132(3) . . ?
O9 Ru5 C46 142(2) . . ?
C43 Ru5 C46 80.0(9) . . ?
C41 Ru5 C46 36.9(6) . . ?
N5 Ru5 C46 91.4(14) 2_666 . ?
C44 Ru5 C46 65.7(9) . . ?
C42 Ru5 C45 80.0(9) . . ?
O10 Ru5 C45 102(2) . . ?
O9 Ru5 C45 171.0(17) . . ?
C43 Ru5 C45 67.1(10) . . ?
C41 Ru5 C45 66.2(9) . . ?
N5 Ru5 C45 105.6(18) 2_666 . ?
C44 Ru5 C45 36.2(6) . . ?
C46 Ru5 C45 35.8(6) . . ?
C235 C234 C239 120.0 . . ?
C235 C234 C233 115(7) . . ?
C239 C234 C233 125(7) . . ?
C236 C235 C234 120.0 . . ?
C237 C236 C235 120.0 . . ?
C236 C237 C238 120.0 . . ?
C239 C238 C237 120.0 . . ?
C238 C239 C234 120.0 . . ?
C177 N13 C180 108.0 . . ?
C177 N13 B2 126(4) . . ?
C180 N13 B2 126(4) . . ?
C178 C177 N13 108.0 . . ?
C178 C177 C310 136(5) . 2_676 ?
N13 C177 C310 115(5) . 2_676 ?
C177 C178 C179 108.0 . . ?
C177 C178 C174 128(5) . . ?
C179 C178 C174 123(5) . . ?
C178 C179 C180 108.0 . . ?
C178 C179 C182 122(5) . . ?
C180 C179 C182 130(5) . . ?
C183 C180 C179 133(5) . . ?
C183 C180 N13 118(5) . . ?
C179 C180 N13 108.0 . . ?
C27 C21 C22 135(8) . . ?
C27 C21 C26 105(8) . . ?
C22 C21 C26 120.0 . . ?
C27 C21 Ru3 130(4) . . ?
C22 C21 Ru3 68.9(15) . . ?
C26 C21 Ru3 73.0(15) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 Ru3 73.7(15) . . ?
C23 C22 Ru3 69.8(14) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 Ru3 71.9(14) . . ?
C24 C23 Ru3 72.3(15) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C30 102(7) . . ?
C25 C24 C30 138(7) . . ?
C23 C24 Ru3 69.5(16) . . ?
C25 C24 Ru3 73.7(15) . . ?
C30 C24 Ru3 122(4) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 Ru3 72.7(13) . . ?
C24 C25 Ru3 69.0(14) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 Ru3 70.7(13) . . ?
C21 C26 Ru3 70.4(15) . . ?
C227 N16 C230 108.0 . . ?
C227 N16 B3 101(6) . . ?
C230 N16 B3 145(7) . . ?
N16 C227 C228 108.0 . . ?
N16 C227 C231 148(5) . . ?
C228 C227 C231 104(5) . . ?
C227 C228 C229 108.0 . . ?
C227 C228 C224 151(5) . . ?
C229 C228 C224 101(5) . . ?
C230 C229 C228 108.0 . . ?
C230 C229 C232 105(6) . . ?
C228 C229 C232 147(6) . . ?
C233 C230 C229 159(6) . . ?
C233 C230 N16 92(6) . . ?
C229 C230 N16 108.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 114(6) . . ?
C46 C41 C47 126(6) . . ?
C42 C41 Ru5 67.2(13) . . ?
C46 C41 Ru5 76.0(14) . . ?
C47 C41 Ru5 132(4) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 Ru5 71.5(15) . . ?
C41 C42 Ru5 74.0(14) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 Ru5 69.0(15) . . ?
C44 C43 Ru5 75.6(15) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C50 117(6) . . ?
C43 C44 C50 121(6) . . ?
C45 C44 Ru5 75.1(13) . . ?
C43 C44 Ru5 66.5(13) . . ?
C50 C44 Ru5 119(4) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 Ru5 68.7(13) . . ?
C46 C45 Ru5 70.9(13) . . ?
C45 C46 C41 120.0 . . ?
C45 C46 Ru5 73.2(14) . . ?
C41 C46 Ru5 67.1(13) . . ?
O9 C201 C202 114(4) . . ?
O9 C201 C206 126(4) . . ?
C202 C201 C206 120.0 . . ?
C203 C202 C201 120.0 . . ?
C202 C203 C204 120.0 . . ?
O11 C204 C203 118(4) . . ?
O11 C204 C205 122(4) . . ?
C203 C204 C205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 C207 120.0 . . ?
C204 C205 C207 120.0 . . ?
C205 C206 C210 120.0 . . ?
C205 C206 C201 120.0 . . ?
C210 C206 C201 120.0 . . ?
O10 C210 C209 111(4) . . ?
O10 C210 C206 129(4) . . ?
C209 C210 C206 120.0 . . ?
C210 C209 C208 120.0 . . ?
C207 C208 C209 120.0 . . ?
O12 C207 C208 113(5) . . ?
O12 C207 C205 126(5) . . ?
C208 C207 C205 120.0 . . ?
C172 N4 C176 120.0 . . ?
C172 N4 Ru4 115(7) . 2_776 ?
C176 N4 Ru4 124(7) . 2_776 ?
N4 C172 C173 120.0 . . ?
C172 C173 C174 120.0 . . ?
C175 C174 C173 120.0 . . ?
C175 C174 C178 112(9) . . ?
C173 C174 C178 126(9) . . ?
C176 C175 C174 120.0 . . ?
C175 C176 N4 120.0 . . ?
O2 C101 C102 111(4) . . ?
O2 C101 C106 129(4) . . ?
C102 C101 C106 120.0 . . ?
C101 C102 C103 120.0 . . ?
C102 C103 C104 120.0 . . ?
O3 C104 C103 125(3) . . ?
O3 C104 C105 115(3) . . ?
C103 C104 C105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 C107 120.0 . . ?
C104 C105 C107 120.0 . . ?
C110 C106 C105 120.0 . . ?
C110 C106 C101 120.0 . . ?
C105 C106 C101 120.0 . . ?
O1 C110 C106 125(4) . . ?
O1 C110 C109 115(4) . . ?
C106 C110 C109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C109 C108 C107 120.0 . . ?
O4 C107 C108 105(3) . . ?
O4 C107 C105 135(3) . . ?
C108 C107 C105 120.0 . . ?
C116 N11 C119 108.0 . . ?
C116 N11 B1 125(7) . . ?
C119 N11 B1 124(7) . . ?
C133 C119 N11 136(7) . . ?
C133 C119 C118 116(7) . . ?
N11 C119 C118 108.0 . . ?
C117 C118 C119 108.0 . . ?
C117 C118 C121 111(6) . . ?
C119 C118 C121 141(6) . . ?
C118 C117 C116 108.0 . . ?
C118 C117 C113 135(6) . . ?
C116 C117 C113 117(6) . . ?
N11 C116 C117 108.0 . . ?
N11 C116 C120 121(6) . . ?
C117 C116 C120 131(6) . . ?
O7 C154 C153 121(3) . . ?
O7 C154 C155 118(3) . . ?
C153 C154 C155 120.0 . . ?
C152 C153 C154 120.0 . . ?
C151 C152 C153 120.0 . . ?
O5 C151 C152 121(4) . . ?
O5 C151 C156 119(4) . . ?
C152 C151 C156 120.0 . . ?
C155 C156 C151 120.0 . . ?
C155 C156 C160 120.0 . . ?
C151 C156 C160 120.0 . . ?
C156 C155 C157 120.0 . . ?
C156 C155 C154 120.0 . . ?
C157 C155 C154 120.0 . . ?
O8 C157 C158 112(4) . . ?
O8 C157 C155 128(4) . . ?
C158 C157 C155 120.0 . . ?
C157 C158 C159 120.0 . . ?
C160 C159 C158 120.0 . . ?
O6 C160 C159 106(4) . . ?
O6 C160 C156 133(4) . . ?
C159 C160 C156 120.0 . . ?
C169 N14 C166 108.0 . . ?
C169 N14 B2 135(5) . . ?
C166 N14 B2 116(5) . . ?
N14 C166 C167 108.0 . . ?
N14 C166 C170 137(5) . . ?
C167 C166 C170 115(5) . . ?
C168 C167 C166 108.0 . . ?
C168 C167 C163 119(6) . . ?
C166 C167 C163 133(6) . . ?
C167 C168 C169 108.0 . . ?
C167 C168 C305 139(6) . 2_676 ?
C169 C168 C305 113(6) . 2_676 ?
C183 C169 N14 109(5) . . ?
C183 C169 C168 143(5) . . ?
N14 C169 C168 108.0 . . ?
N12 C130 C129 108.0 . . ?
N12 C130 C133 120(6) . . ?
C129 C130 C133 131(6) . . ?
C130 N12 C127 108.0 . . ?
C130 N12 B1 129(6) . . ?
C127 N12 B1 123(6) . . ?
C128 C127 N12 108.0 . . ?
C128 C127 C131 133(6) . . ?
N12 C127 C131 118(6) . . ?
C127 C128 C129 108.0 . . ?
C127 C128 C124 123(5) . . ?
C129 C128 C124 129(5) . . ?
C130 C129 C128 108.0 . . ?
C130 C129 C132 132(6) . . ?
C128 C129 C132 120(6) . . ?
C31 Ru4 O7 123(3) . . ?
C31 Ru4 C32 39(2) . . ?
O7 Ru4 C32 163(3) . . ?
C31 Ru4 N4 91(3) . 2_776 ?
O7 Ru4 N4 77(3) . 2_776 ?
C32 Ru4 N4 100(2) . 2_776 ?
C31 Ru4 O8 159(3) . . ?
O7 Ru4 O8 77(2) . . ?
C32 Ru4 O8 120(3) . . ?
N4 Ru4 O8 87(3) 2_776 . ?
C31 Ru4 C34 73(3) . . ?
O7 Ru4 C34 108(3) . . ?
C32 Ru4 C34 70(3) . . ?
N4 Ru4 C34 164(3) 2_776 . ?
O8 Ru4 C34 109(3) . . ?
C31 Ru4 C33 69(3) . . ?
O7 Ru4 C33 154(3) . . ?
C32 Ru4 C33 36(2) . . ?
N4 Ru4 C33 128(3) 2_776 . ?
O8 Ru4 C33 95(3) . . ?
C34 Ru4 C33 50(3) . . ?
C217 C218 C219 108.0 . . ?
C217 C218 C221 130(5) . . ?
C219 C218 C221 122(5) . . ?
C218 C217 C216 108.0 . . ?
C218 C217 C213 112(5) . . ?
C216 C217 C213 139(5) . . ?
C217 C216 N15 108.0 . . ?
C217 C216 C220 116(5) . . ?
N15 C216 C220 136(5) . . ?
C219 N15 C216 108.0 . . ?
C219 N15 B3 136(7) . . ?
C216 N15 B3 115(7) . . ?
C218 C219 N15 108.0 . . ?
C218 C219 C233 152(5) . . ?
N15 C219 C233 99(5) . . ?
C226 N5 C222 120.0 . . ?
C226 N5 Ru5 111(4) . 2_666 ?
C222 N5 Ru5 128(4) . 2_666 ?
C225 C226 N5 120.0 . . ?
C226 C225 C224 120.0 . . ?
C223 C224 C225 120.0 . . ?
C223 C224 C228 104(6) . . ?
C225 C224 C228 136(6) . . ?
C224 C223 C222 120.0 . . ?
C223 C222 N5 120.0 . . ?
O1 Ru1 O2 84(2) . . ?
O1 Ru1 N1 86(2) . . ?
O2 Ru1 N1 83(2) . . ?
O1 Ru1 C2 130(3) . . ?
O2 Ru1 C2 94(2) . . ?
N1 Ru1 C2 143(3) . . ?
O1 Ru1 C5 102(2) . . ?
O2 Ru1 C5 169(2) . . ?
N1 Ru1 C5 106(2) . . ?
C2 Ru1 C5 75(2) . . ?
O1 Ru1 C4 85(2) . . ?
O2 Ru1 C4 139(2) . . ?
N1 Ru1 C4 135(2) . . ?
C2 Ru1 C4 64(2) . . ?
C5 Ru1 C4 34.6(17) . . ?
O1 Ru1 C3 95(2) . . ?
O2 Ru1 C3 99(2) . . ?
N1 Ru1 C3 177.0(18) . . ?
C2 Ru1 C3 36.1(18) . . ?
C5 Ru1 C3 71(2) . . ?
C4 Ru1 C3 42.5(19) . . ?
O1 Ru1 C1 167(2) . . ?
O2 Ru1 C1 102(2) . . ?
N1 Ru1 C1 106(2) . . ?
C2 Ru1 C1 38.8(18) . . ?
C5 Ru1 C1 70(2) . . ?
C4 Ru1 C1 83(2) . . ?
C3 Ru1 C1 73(2) . . ?
O1 Ru1 C6 136(2) . . ?
O2 Ru1 C6 139(2) . . ?
N1 Ru1 C6 91(2) . . ?
C2 Ru1 C6 67(2) . . ?
C5 Ru1 C6 36.9(17) . . ?
C4 Ru1 C6 66(2) . . ?
C3 Ru1 C6 86(2) . . ?
C1 Ru1 C6 40.6(18) . . ?
C211 N6 C215 120.0 . . ?
C211 N6 Ru6 125(6) . . ?
C215 N6 Ru6 115(6) . . ?
N6 C211 C212 120.0 . . ?
C211 C212 C213 120.0 . . ?
C214 C213 C212 120.0 . . ?
C214 C213 C217 115(7) . . ?
C212 C213 C217 123(7) . . ?
C213 C214 C215 120.0 . . ?
C214 C215 N6 120.0 . . ?
C104 O3 Ru2 143(4) . . ?
C126 N2 C122 120.0 . . ?
C126 N2 Ru2 120(6) . 2_656 ?
C122 N2 Ru2 120(6) . 2_656 ?
C125 C126 N2 120.0 . . ?
C126 C125 C124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 C128 119(6) . . ?
C125 C124 C128 121(6) . . ?
C124 C123 C122 120.0 . . ?
C123 C122 N2 120.0 . . ?
N2 Ru2 O3 81(2) 2_656 . ?
N2 Ru2 O4 88(3) 2_656 . ?
O3 Ru2 O4 80.1(19) . . ?
N2 Ru2 C13 90.6(19) 2_656 . ?
O3 Ru2 C13 137(3) . . ?
O4 Ru2 C13 142(3) . . ?
N2 Ru2 C14 108(3) 2_656 . ?
O3 Ru2 C14 169(2) . . ?
O4 Ru2 C14 106(2) . . ?
C13 Ru2 C14 39.3(8) . . ?
N2 Ru2 C12 104(3) 2_656 . ?
O3 Ru2 C12 103(2) . . ?
O4 Ru2 C12 168(2) . . ?
C13 Ru2 C12 38.4(9) . . ?
C14 Ru2 C12 69.2(10) . . ?
N2 Ru2 C15 143(3) 2_656 . ?
O3 Ru2 C15 135(3) . . ?
O4 Ru2 C15 91(2) . . ?
C13 Ru2 C15 68.7(11) . . ?
C14 Ru2 C15 37.7(9) . . ?
C12 Ru2 C15 79.0(12) . . ?
N2 Ru2 C11 136(3) 2_656 . ?
O3 Ru2 C11 90(2) . . ?
O4 Ru2 C11 134(3) . . ?
C13 Ru2 C11 67.1(15) . . ?
C14 Ru2 C11 78.9(13) . . ?
C12 Ru2 C11 36.2(11) . . ?
C15 Ru2 C11 64.7(15) . . ?
N2 Ru2 C16 169(2) 2_656 . ?
O3 Ru2 C16 103(3) . . ?
O4 Ru2 C16 103(3) . . ?
C13 Ru2 C16 78.9(13) . . ?
C14 Ru2 C16 66.3(13) . . ?
C12 Ru2 C16 65.0(16) . . ?
C15 Ru2 C16 35.8(9) . . ?
C11 Ru2 C16 35.2(11) . . ?
C115 N1 C111 120.0 . . ?
C115 N1 Ru1 116(5) . . ?
C111 N1 Ru1 124(5) . . ?
C114 C115 N1 120.0 . . ?
C115 C114 C113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 C117 122(7) . . ?
C114 C113 C117 118(7) . . ?
C113 C112 C111 120.0 . . ?
C112 C111 N1 120.0 . . ?
O6 Ru3 O5 82(2) . . ?
O6 Ru3 C23 96(2) . . ?
O5 Ru3 C23 110(2) . . ?
O6 Ru3 C22 129(3) . . ?
O5 Ru3 C22 94(2) . . ?
C23 Ru3 C22 38.3(8) . . ?
O6 Ru3 C24 85.6(19) . . ?
O5 Ru3 C24 144(3) . . ?
C23 Ru3 C24 38.2(7) . . ?
C22 Ru3 C24 68.6(10) . . ?
O6 Ru3 N3 87(2) . . ?
O5 Ru3 N3 80(2) . . ?
C23 Ru3 N3 170.2(19) . . ?
C22 Ru3 N3 142(3) . . ?
C24 Ru3 N3 133(3) . . ?
O6 Ru3 C21 163(2) . . ?
O5 Ru3 C21 106(2) . . ?
C23 Ru3 C21 68.1(10) . . ?
C22 Ru3 C21 37.4(7) . . ?
C24 Ru3 C21 79.8(8) . . ?
N3 Ru3 C21 108(2) . . ?
O6 Ru3 C25 106(2) . . ?
O5 Ru3 C25 172(2) . . ?
C23 Ru3 C25 67.9(9) . . ?
C22 Ru3 C25 79.8(8) . . ?
C24 Ru3 C25 37.3(6) . . ?
N3 Ru3 C25 102.2(18) . . ?
C21 Ru3 C25 66.4(9) . . ?
O6 Ru3 C26 141(3) . . ?
O5 Ru3 C26 136(3) . . ?
C23 Ru3 C26 79.7(8) . . ?
C22 Ru3 C26 67.0(9) . . ?
C24 Ru3 C26 66.8(9) . . ?
N3 Ru3 C26 92.1(16) . . ?
C21 Ru3 C26 36.6(6) . . ?
C25 Ru3 C26 36.6(6) . . ?
C161 N3 C165 120.0 . . ?
C161 N3 Ru3 121(5) . . ?
C165 N3 Ru3 119(5) . . ?
C162 C161 N3 120.0 . . ?
C161 C162 C163 120.0 . . ?
C164 C163 C162 120.0 . . ?
C164 C163 C167 119(6) . . ?
C162 C163 C167 121(6) . . ?
C163 C164 C165 120.0 . . ?
C164 C165 N3 120.0 . . ?
C101 O2 Ru1 128(4) . . ?
C110 O1 Ru1 131(4) . . ?
C201 O9 Ru5 131(4) . . ?
C204 O11 Ru6 138(4) . . ?
C151 O5 Ru3 135(4) . . ?
C53 C51 Ru6 69(5) . . ?
C307 C53 C51 89(8) 2_667 . ?
C307 C53 Ru6 71(6) 2_667 . ?
C51 C53 Ru6 65(4) . . ?
C33 C34 Ru4 66(4) . . ?
O37 S4 O36 124(5) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 Ru2 67.0(18) . . ?
C16 C11 Ru2 73.2(18) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 Ru2 77(2) . . ?
C13 C12 Ru2 67(2) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 Ru2 71(2) . . ?
C12 C13 Ru2 75(3) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C17 93(8) . . ?
C13 C14 C17 146(8) . . ?
C15 C14 Ru2 76(2) . . ?
C13 C14 Ru2 69(2) . . ?
C17 C14 Ru2 114(6) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 Ru2 66(2) . . ?
C16 C15 Ru2 76(2) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 Ru2 68(2) . . ?
C11 C16 Ru2 72(2) . . ?
C5 C6 C1 114(5) . . ?
C5 C6 Ru1 65(3) . . ?
C1 C6 Ru1 68(3) . . ?
C230 C233 C219 148(6) . . ?
C230 C233 C234 112(5) . . ?
C219 C233 C234 99(4) . . ?
C119 C133 C134 138(7) . . ?
C119 C133 C130 108(7) . . ?
C134 C133 C130 110(5) . . ?
F1 B1 N12 120(6) . . ?
F1 B1 N11 123(7) . . ?
N12 B1 N11 100(8) . . ?
F1 B1 F2 109(9) . . ?
N12 B1 F2 103(6) . . ?
N11 B1 F2 98(6) . . ?
C307 C52 Ru6 61(4) 2_667 . ?
C334 C302 C301 87(7) . . ?
C169 C183 C180 126(6) . . ?
C169 C183 C184 115(4) . . ?
C180 C183 C184 116(4) . . ?
F6 B3 N15 121(7) . . ?
F6 B3 N16 144(10) . . ?
N15 B3 N16 89(9) . . ?
F6 B3 F5 98(10) . . ?
N15 B3 F5 96(9) . . ?
N16 B3 F5 99(9) . . ?
C154 O7 Ru4 142(4) . . ?
C3 C2 C1 144(6) . . ?
C3 C2 Ru1 78(4) . . ?
C1 C2 Ru1 76(4) . . ?
C2 C3 C4 101(5) . . ?
C2 C3 Ru1 66(3) . . ?
C4 C3 Ru1 67(3) . . ?
C4 C5 C6 131(6) . . ?
C4 C5 Ru1 76(4) . . ?
C6 C5 Ru1 78(4) . . ?
C5 C4 C10 136(7) . . ?
C5 C4 C3 122(6) . . ?
C10 C4 C3 100(6) . . ?
C5 C4 Ru1 69(4) . . ?
C10 C4 Ru1 120(5) . . ?
C3 C4 Ru1 70(3) . . ?
C1 C7 C9 132(8) . . ?
C1 C7 C8 98(6) . . ?
C9 C7 C8 96(6) . . ?
C7 C1 C2 146(6) . . ?
C7 C1 C6 106(6) . . ?
C2 C1 C6 107(5) . . ?
C7 C1 Ru1 136(5) . . ?
C2 C1 Ru1 65(3) . . ?
C6 C1 Ru1 71(3) . . ?
C32 C31 Ru4 73(5) . . ?
C53 C307 C52 122(9) 2_667 2_667 ?
C53 C307 Ru6 73(7) 2_667 2_667 ?
C52 C307 Ru6 71(4) 2_667 2_667 ?
C33 C32 C31 124(8) . . ?
C33 C32 Ru4 77(5) . . ?
C31 C32 Ru4 67(4) . . ?
C33 C35 C36 97(9) . 1_556 ?
C160 O6 Ru3 126(4) . . ?
C157 O8 Ru4 133(4) . . ?
C41 C47 C48 120(6) . . ?
C41 C47 C49 122(7) . . ?
C48 C47 C49 99(6) . . ?
C107 O4 Ru2 126(4) . . ?
C207 O12 Ru6 136(5) . . ?
C210 O10 Ru5 127(4) . . ?
O39 S1 O31 123(5) . . ?
O39 S1 C313 81(5) . . ?
O31 S1 C313 122(5) . . ?
O33 S2 O32 120(5) . . ?
C335 O31 S1 120(7) . . ?
S2 O32 C334 110(5) . . ?
C324 C313 S1 72(5) . . ?
C21 C27 C28 130(7) . . ?
C21 C27 C29 116(7) . . ?
C28 C27 C29 99(7) . . ?
C32 C33 C35 100(8) . . ?
C32 C33 C34 99(7) . . ?
C35 C33 C34 160(8) . . ?
C32 C33 Ru4 67(5) . . ?
C35 C33 Ru4 122(6) . . ?
C34 C33 Ru4 63(4) . . ?
F4 B2 F3 101(4) . . ?
F4 B2 N13 113(6) . . ?
F3 B2 N13 106(6) . . ?
F4 B2 N14 116(7) . . ?
F3 B2 N14 116(7) . . ?
N13 B2 N14 104(4) . . ?
C14 C17 C18 151(10) . . ?
C14 C17 C308 102(10) . . ?
C18 C17 C308 96(10) . . ?
O38 C324 C313 69(5) . . ?
F36 C328 F34 68(6) . . ?
C302 C334 O32 177(8) . . ?
C326 C335 O31 148(9) . . ?

_refine_diff_density_max         1.607
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.227



####################################################################### 
# 
# 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_inu15-1
_database_code_depnum_ccdc_archive 'CCDC 1430116'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H75 B F5 Ir2 N4 O9 S'
_chemical_formula_weight         1602.58

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'
Ir Ir -1.4442 7.9887 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.4184(9)
_cell_length_b                   19.7746(9)
_cell_length_c                   20.8298(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.735(2)
_cell_angle_gamma                90
_cell_volume                     7699.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             3188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.543
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39983
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.179
_diffrn_reflns_theta_max         23.783
_diffrn_reflns_theta_full        23.783
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             10982
_reflns_number_gt                6855
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1500P)²] 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         10982
_refine_ls_number_parameters     820
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2347
_refine_ls_wR_factor_gt          0.2121
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.10015(3) 0.21693(3) 0.45669(3) 0.0414(2) Uani 1 1 d . . . . .
Ir2 Ir 0.42884(3) 0.18021(3) 0.31658(3) 0.0453(2) Uani 1 1 d . . . . .
C1 C 0.1683(7) 0.1663(7) 0.3595(6) 0.039(3) Uani 1 1 d . . . . .
C5 C 0.2866(6) 0.2038(7) 0.3661(6) 0.040(3) Uani 1 1 d . . . . .
C4 C 0.2830(6) 0.1511(7) 0.3171(6) 0.037(3) Uani 1 1 d . . . . .
C10 C 0.2326(7) 0.2621(7) 0.4361(6) 0.041(4) Uani 1 1 d . . . . .
C8 C 0.3509(7) 0.2938(7) 0.4478(7) 0.049(4) Uani 1 1 d . . . . .
H8 H 0.3932 0.3197 0.4704 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2284(7) 0.2114(6) 0.3868(7) 0.041(4) Uani 1 1 d . . . . .
C7 C 0.3481(6) 0.2459(8) 0.3969(6) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.2183(7) 0.1115(7) 0.2871(6) 0.044(4) Uani 1 1 d . . . . .
H3 H 0.2139 0.0801 0.2511 0.052 Uiso 1 1 calc R U . . .
C2 C 0.1653(7) 0.1169(7) 0.3073(7) 0.047(4) Uani 1 1 d . . . . .
H2 H 0.1248 0.0881 0.2875 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2960(8) 0.3036(8) 0.4648(7) 0.056(4) Uani 1 1 d . . . . .
H9 H 0.2983 0.3388 0.4967 0.067 Uiso 1 1 calc R U . . .
O3 O 0.3301(4) 0.1371(4) 0.2918(4) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.1840(5) 0.2776(4) 0.4591(4) 0.044(2) Uani 1 1 d . . . . .
O4 O 0.4045(5) 0.2446(5) 0.3819(4) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.1132(4) 0.1660(5) 0.3757(5) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.0338(7) 0.2197(7) 0.5124(6) 0.036(3) Uani 1 1 d . U . . .
C11 C 0.1492(7) 0.1825(8) 0.5626(7) 0.047(4) Uani 1 1 d . . . . .
C13 C 0.0335(7) 0.1518(8) 0.4875(7) 0.054(4) Uani 1 1 d . . . . .
C15 C 0.1050(8) 0.2393(7) 0.5568(7) 0.050(4) Uani 1 1 d . . . . .
C12 C 0.1072(6) 0.1296(7) 0.5200(6) 0.044(4) Uani 1 1 d . . . . .
N1 N 0.0354(5) 0.2799(5) 0.3760(5) 0.033(3) Uani 1 1 d . . . . .
C31 C -0.0131(6) 0.2570(7) 0.3159(7) 0.044(4) Uani 1 1 d . . . . .
H31 H -0.0159 0.2094 0.3093 0.053 Uiso 1 1 calc R U . . .
C35 C 0.0410(6) 0.3466(8) 0.3810(6) 0.046(4) Uani 1 1 d . . . . .
H35 H 0.0757 0.3654 0.4228 0.055 Uiso 1 1 calc R U . . .
C32 C -0.0590(8) 0.2953(8) 0.2629(6) 0.047(4) Uani 1 1 d . . . . .
H32 H -0.0947 0.2744 0.2231 0.057 Uiso 1 1 calc R U . . .
C34 C -0.0003(7) 0.3902(8) 0.3293(6) 0.052(4) Uani 1 1 d . . . . .
H34 H 0.0070 0.4376 0.3354 0.062 Uiso 1 1 calc R U . . .
C33 C -0.0535(7) 0.3647(8) 0.2673(6) 0.048(4) Uani 1 1 d . . . . .
C38 C -0.1638(6) 0.4938(7) 0.1398(6) 0.043(4) Uani 1 1 d . . . . .
C39 C -0.1335(6) 0.4694(7) 0.2118(6) 0.038(3) Uani 1 1 d . . . . .
C37 C -0.1031(6) 0.3998(6) 0.1382(6) 0.037(3) Uani 1 1 d . . . . .
C36 C -0.0942(6) 0.4107(7) 0.2082(6) 0.047(4) Uani 1 1 d . . . . .
C40 C -0.0741(7) 0.3471(8) 0.1081(6) 0.053(4) Uani 1 1 d . . . . .
H40A H -0.0536 0.3678 0.0777 0.079 Uiso 1 1 calc R U . . .
H40B H -0.1125 0.3160 0.0806 0.079 Uiso 1 1 calc R U . . .
H40C H -0.0368 0.3222 0.1459 0.079 Uiso 1 1 calc R U . . .
C41 C -0.1403(7) 0.4948(7) 0.2743(6) 0.048(4) Uani 1 1 d . . . . .
H41A H -0.1902 0.4910 0.2686 0.072 Uiso 1 1 calc R U . . .
H41B H -0.1256 0.5424 0.2813 0.072 Uiso 1 1 calc R U . . .
H41C H -0.1096 0.4683 0.3151 0.072 Uiso 1 1 calc R U . . .
N3 N -0.1429(5) 0.4524(6) 0.0990(5) 0.045(3) Uani 1 1 d . . . . .
C42 C -0.2048(6) 0.5506(7) 0.1120(6) 0.040(3) Uani 1 1 d . . . . .
C18 C -0.0279(7) 0.1115(8) 0.4395(7) 0.064(5) Uani 1 1 d . . . . .
H18A H -0.0461 0.0829 0.4671 0.097 Uiso 1 1 calc R U . . .
H18B H -0.0123 0.0829 0.4099 0.097 Uiso 1 1 calc R U . . .
H18C H -0.0659 0.1420 0.4099 0.097 Uiso 1 1 calc R U . . .
C16 C 0.2283(7) 0.1768(9) 0.6069(8) 0.073(5) Uani 1 1 d . . . . .
H16A H 0.2363 0.1733 0.6565 0.110 Uiso 1 1 calc R U . . .
H16B H 0.2528 0.2170 0.6000 0.110 Uiso 1 1 calc R U . . .
H16C H 0.2472 0.1363 0.5932 0.110 Uiso 1 1 calc R U . . .
C20 C 0.1304(9) 0.3027(8) 0.5972(8) 0.068(5) Uani 1 1 d . . . . .
H20A H 0.1287 0.2980 0.6433 0.102 Uiso 1 1 calc R U . . .
H20B H 0.0995 0.3403 0.5718 0.102 Uiso 1 1 calc R U . . .
H20C H 0.1797 0.3118 0.6031 0.102 Uiso 1 1 calc R U . . .
C19 C -0.0320(7) 0.2656(8) 0.4968(8) 0.062(4) Uani 1 1 d . . . . .
H19A H -0.0454 0.2652 0.5371 0.094 Uiso 1 1 calc R U . . .
H19B H -0.0721 0.2489 0.4552 0.094 Uiso 1 1 calc R U . . .
H19C H -0.0203 0.3119 0.4884 0.094 Uiso 1 1 calc R U . . .
C17 C 0.1323(8) 0.0606(8) 0.5043(9) 0.071(5) Uani 1 1 d . . . . .
H17A H 0.1842 0.0615 0.5180 0.107 Uiso 1 1 calc R U . . .
H17B H 0.1082 0.0509 0.4540 0.107 Uiso 1 1 calc R U . . .
H17C H 0.1205 0.0252 0.5308 0.107 Uiso 1 1 calc R U . . .
C21 C 0.5414(7) 0.1927(8) 0.3602(8) 0.053(4) Uani 1 1 d . . . . .
C22 C 0.5177(7) 0.1747(8) 0.2861(7) 0.042(3) Uani 1 1 d . U . . .
C25 C 0.5223(7) 0.1350(9) 0.3930(7) 0.057(4) Uani 1 1 d . . . . .
C30 C 0.5391(7) 0.1340(7) 0.4720(7) 0.057(4) Uani 1 1 d . . . . .
H30A H 0.5068 0.1024 0.4810 0.085 Uiso 1 1 calc R U . . .
H30B H 0.5325 0.1795 0.4872 0.085 Uiso 1 1 calc R U . . .
H30C H 0.5887 0.1196 0.4982 0.085 Uiso 1 1 calc R U . . .
C29 C 0.4576(8) 0.0193(8) 0.3546(9) 0.067(5) Uani 1 1 d . . . . .
H29A H 0.4055 0.0196 0.3289 0.101 Uiso 1 1 calc R U . . .
H29B H 0.4696 0.0135 0.4048 0.101 Uiso 1 1 calc R U . . .
H29C H 0.4779 -0.0182 0.3378 0.101 Uiso 1 1 calc R U . . .
C24 C 0.4885(7) 0.0863(8) 0.3426(8) 0.058(4) Uani 1 1 d . . . . .
C26 C 0.5817(8) 0.2539(8) 0.3978(8) 0.066(5) Uani 1 1 d . . . . .
H26A H 0.5555 0.2762 0.4222 0.098 Uiso 1 1 calc R U . . .
H26B H 0.5871 0.2853 0.3638 0.098 Uiso 1 1 calc R U . . .
H26C H 0.6291 0.2403 0.4319 0.098 Uiso 1 1 calc R U . . .
C23 C 0.4833(8) 0.1101(8) 0.2783(8) 0.061(5) Uani 1 1 d . . . . .
C28 C 0.4537(8) 0.0725(10) 0.2113(8) 0.080(5) Uani 1 1 d . . . . .
H28A H 0.4915 0.0449 0.2067 0.120 Uiso 1 1 calc R U . . .
H28B H 0.4353 0.1045 0.1722 0.120 Uiso 1 1 calc R U . . .
H28C H 0.4148 0.0430 0.2105 0.120 Uiso 1 1 calc R U . . .
C27 C 0.5241(9) 0.2203(10) 0.2311(9) 0.083(6) Uani 1 1 d . . . . .
H27A H 0.5329 0.2668 0.2489 0.124 Uiso 1 1 calc R U . . .
H27B H 0.4796 0.2186 0.1887 0.124 Uiso 1 1 calc R U . . .
H27C H 0.5640 0.2052 0.2199 0.124 Uiso 1 1 calc R U . . .
C43 C -0.2311(6) 0.5930(7) 0.1554(6) 0.044(4) Uani 1 1 d . . . . .
C45 C -0.3088(7) 0.6151(9) 0.2141(7) 0.055(4) Uani 1 1 d . . . . .
H45 H -0.3451 0.5999 0.2282 0.066 Uiso 1 1 calc R U . . .
C44 C -0.2837(7) 0.5714(8) 0.1752(6) 0.053(4) Uani 1 1 d . . . . .
H44 H -0.3033 0.5273 0.1629 0.063 Uiso 1 1 calc R U . . .
C51 C -0.2660(7) 0.6144(8) -0.0659(6) 0.050(4) Uani 1 1 d . . . . .
C52 C -0.2245(6) 0.5582(7) -0.0648(6) 0.044(4) Uani 1 1 d . . . . .
C47 C -0.2296(8) 0.7008(9) 0.2123(8) 0.060(5) Uani 1 1 d . . . . .
H47 H -0.2108 0.7451 0.2251 0.071 Uiso 1 1 calc R U . . .
C49 C -0.2244(6) 0.5684(7) 0.0405(7) 0.041(3) Uani 1 1 d . . . . .
C50 C -0.2677(7) 0.6216(7) -0.0009(7) 0.047(4) Uani 1 1 d . . . . .
C48 C -0.2033(6) 0.6597(8) 0.1739(7) 0.050(4) Uani 1 1 d . . . . .
H48 H -0.1671 0.6759 0.1601 0.060 Uiso 1 1 calc R U . . .
C46 C -0.2816(8) 0.6788(9) 0.2316(8) 0.063(5) Uani 1 1 d . . . . .
H46 H -0.2994 0.7076 0.2574 0.076 Uiso 1 1 calc R U . . .
C53 C -0.3116(8) 0.6727(8) 0.0164(7) 0.059(4) Uani 1 1 d . . . . .
H53A H -0.2806 0.7093 0.0439 0.088 Uiso 1 1 calc R U . . .
H53B H -0.3352 0.6513 0.0438 0.088 Uiso 1 1 calc R U . . .
H53C H -0.3478 0.6912 -0.0270 0.088 Uiso 1 1 calc R U . . .
B1 B -0.1585(8) 0.4643(9) 0.0202(7) 0.043(4) Uani 1 1 d . . . . .
F1 F -0.0953(4) 0.4693(4) 0.0110(4) 0.053(2) Uani 1 1 d . . . . .
F2 F -0.1991(4) 0.4115(4) -0.0196(4) 0.053(2) Uani 1 1 d . . . . .
N4 N -0.2005(6) 0.5311(6) -0.0009(5) 0.045(3) Uani 1 1 d . . . . .
C54 C -0.2039(8) 0.5323(7) -0.1202(6) 0.056(4) Uani 1 1 d . . . . .
H54A H -0.1552 0.5471 -0.1111 0.084 Uiso 1 1 calc R U . . .
H54B H -0.2370 0.5498 -0.1658 0.084 Uiso 1 1 calc R U . . .
H54C H -0.2059 0.4828 -0.1207 0.084 Uiso 1 1 calc R U . . .
C55 C -0.2982(8) 0.6630(8) -0.1230(8) 0.056(5) Uani 1 1 d . . . . .
C57 C -0.3768(7) 0.6836(8) -0.2463(7) 0.047(4) Uani 1 1 d . . . . .
H57 H -0.4070 0.6669 -0.2913 0.057 Uiso 1 1 calc R U . . .
C58 C -0.3253(7) 0.7733(7) -0.1740(7) 0.044(4) Uani 1 1 d . . . . .
H58 H -0.3166 0.8205 -0.1679 0.053 Uiso 1 1 calc R U . . .
C56 C -0.3440(7) 0.6382(8) -0.1944(6) 0.055(4) Uani 1 1 d . . . . .
H56 H -0.3502 0.5911 -0.2036 0.066 Uiso 1 1 calc R U . . .
C59 C -0.2927(8) 0.7324(9) -0.1177(7) 0.064(5) Uani 1 1 d . . . . .
H59 H -0.2655 0.7522 -0.0734 0.077 Uiso 1 1 calc R U . . .
N2 N -0.3690(5) 0.7510(6) -0.2378(5) 0.042(3) Uani 1 1 d . . . . .
S1 S 0.6007(5) 0.4060(4) 0.2292(4) 0.139(3) Uani 1 1 d . . . . .
O5 O 0.6283(11) 0.3501(9) 0.2044(10) 0.170(8) Uani 1 1 d . . . . .
O6 O 0.5635(14) 0.3887(11) 0.2816(9) 0.220(12) Uani 1 1 d . . . . .
O7 O 0.6305(15) 0.4723(12) 0.2470(11) 0.259(15) Uani 1 1 d . . . . .
F4 F 0.4800(7) 0.3651(7) 0.1307(6) 0.127(4) Uani 1 1 d . . . . .
F5 F 0.5299(7) 0.4460(6) 0.1018(6) 0.124(4) Uani 1 1 d . . . . .
F3 F 0.4834(12) 0.4672(10) 0.1778(12) 0.222(9) Uani 1 1 d . . . . .
C60 C 0.5240(12) 0.4185(12) 0.1577(10) 0.086(6) Uani 1 1 d . . . . .
O11 O 0.8570(8) 0.1772(8) 0.1468(7) 0.106(5) Uani 1 1 d . . . . .
C61 C 0.881(2) 0.1205(14) 0.1474(14) 0.161(14) Uani 1 1 d . . . . .
C62 C 0.830(2) 0.0660(13) 0.1100(11) 0.26(2) Uani 1 1 d . . . . .
H62A H 0.7813 0.0830 0.0941 0.387 Uiso 1 1 calc R U . . .
H62B H 0.8369 0.0276 0.1417 0.387 Uiso 1 1 calc R U . . .
H62C H 0.8395 0.0515 0.0693 0.387 Uiso 1 1 calc R U . . .
C63 C 0.9623(14) 0.105(2) 0.184(2) 0.26(3) Uani 1 1 d . . . . .
H63A H 0.9892 0.1472 0.1968 0.390 Uiso 1 1 calc R U . . .
H63B H 0.9772 0.0795 0.1514 0.390 Uiso 1 1 calc R U . . .
H63C H 0.9718 0.0776 0.2259 0.390 Uiso 1 1 calc R U . . .
O51 O 0.8469(13) 0.7082(15) 0.8024(14) 0.209(8) Uani 1 1 d . U . . .
C66 C 0.9035(18) 0.7596(18) 0.8554(17) 0.194(10) Uani 1 1 d D U . . .
H66A H 0.9428 0.7296 0.8853 0.233 Uiso 1 1 calc R U . . .
H66B H 0.9227 0.7839 0.8252 0.233 Uiso 1 1 calc R U . . .
C65 C 0.8665(16) 0.6605(18) 0.7521(17) 0.179(9) Uani 1 1 d . U . . .
H65A H 0.8797 0.6886 0.7199 0.215 Uiso 1 1 calc R U . . .
H65B H 0.9086 0.6328 0.7805 0.215 Uiso 1 1 calc R U . . .
C64 C 0.8044(14) 0.6132(15) 0.7086(14) 0.184(11) Uani 1 1 d . U . . .
H64A H 0.7958 0.5806 0.7398 0.275 Uiso 1 1 calc R U . . .
H64B H 0.8169 0.5889 0.6741 0.275 Uiso 1 1 calc R U . . .
H64C H 0.7610 0.6400 0.6843 0.275 Uiso 1 1 calc R U . . .
C67 C 0.9008(17) 0.8153(15) 0.9075(14) 0.201(11) Uani 1 1 d D U . . .
H67A H 0.8845 0.8580 0.8821 0.302 Uiso 1 1 calc R U . . .
H67B H 0.9487 0.8215 0.9446 0.302 Uiso 1 1 calc R U . . .
H67C H 0.8677 0.8014 0.9283 0.302 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.072(9) . ?
Ir1 O2 2.075(9) . ?
Ir1 N1 2.082(10) . ?
Ir1 C15 2.095(14) . ?
Ir1 C14 2.109(12) . ?
Ir1 C11 2.134(13) . ?
Ir1 C12 2.142(13) . ?
Ir1 C13 2.150(15) . ?
Ir2 O3 2.055(8) . ?
Ir2 O4 2.066(9) . ?
Ir2 N2 2.103(11) 3_565 ?
Ir2 C21 2.118(13) . ?
Ir2 C23 2.121(15) . ?
Ir2 C25 2.128(13) . ?
Ir2 C22 2.153(12) . ?
Ir2 C24 2.166(14) . ?
C1 O1 1.298(15) . ?
C1 C6 1.436(18) . ?
C1 C2 1.445(18) . ?
C5 C6 1.426(19) . ?
C5 C7 1.427(18) . ?
C5 C4 1.440(18) . ?
C4 O3 1.299(14) . ?
C4 C3 1.443(17) . ?
C10 O2 1.298(15) . ?
C10 C6 1.413(19) . ?
C10 C9 1.445(19) . ?
C8 C9 1.318(19) . ?
C8 C7 1.407(19) . ?
C7 O4 1.307(14) . ?
C3 C2 1.314(17) . ?
C14 C15 1.428(18) . ?
C14 C13 1.44(2) . ?
C14 C19 1.545(19) . ?
C11 C12 1.414(18) . ?
C11 C15 1.415(19) . ?
C11 C16 1.509(17) . ?
C13 C12 1.449(17) . ?
C13 C18 1.482(19) . ?
C15 C20 1.48(2) . ?
C12 C17 1.54(2) . ?
N1 C31 1.324(15) . ?
N1 C35 1.325(16) . ?
C31 C32 1.356(17) . ?
C35 C34 1.373(18) . ?
C32 C33 1.377(19) . ?
C34 C33 1.404(17) . ?
C33 C36 1.486(18) . ?
C38 N3 1.367(17) . ?
C38 C42 1.381(18) . ?
C38 C39 1.455(16) . ?
C39 C36 1.429(18) . ?
C39 C41 1.454(17) . ?
C37 N3 1.369(15) . ?
C37 C36 1.411(17) . ?
C37 C40 1.459(18) . ?
N3 B1 1.558(18) . ?
C42 C49 1.422(17) . ?
C42 C43 1.484(19) . ?
C21 C25 1.46(2) . ?
C21 C22 1.464(19) . ?
C21 C26 1.49(2) . ?
C22 C23 1.44(2) . ?
C22 C27 1.50(2) . ?
C25 C24 1.39(2) . ?
C25 C30 1.541(19) . ?
C29 C24 1.53(2) . ?
C24 C23 1.38(2) . ?
C23 C28 1.48(2) . ?
C43 C44 1.365(19) . ?
C43 C48 1.425(19) . ?
C45 C46 1.37(2) . ?
C45 C44 1.41(2) . ?
C51 C50 1.377(18) . ?
C51 C52 1.390(19) . ?
C51 C55 1.463(18) . ?
C52 N4 1.333(15) . ?
C52 C54 1.470(19) . ?
C47 C46 1.35(2) . ?
C47 C48 1.39(2) . ?
C49 N4 1.366(16) . ?
C49 C50 1.420(18) . ?
C50 C53 1.488(19) . ?
B1 F1 1.383(18) . ?
B1 F2 1.383(17) . ?
B1 N4 1.539(19) . ?
C55 C59 1.38(2) . ?
C55 C56 1.48(2) . ?
C57 N2 1.345(18) . ?
C57 C56 1.357(18) . ?
C58 N2 1.343(15) . ?
C58 C59 1.358(18) . ?
N2 Ir2 2.103(11) 3_565 ?
S1 O5 1.429(17) . ?
S1 O7 1.431(18) . ?
S1 O6 1.597(19) . ?
S1 C60 1.69(2) . ?
F4 C60 1.35(2) . ?
F5 C60 1.334(19) . ?
F3 C60 1.44(2) . ?
O11 C61 1.22(3) . ?
C61 C62 1.48(3) . ?
C61 C63 1.55(4) . ?
O51 C65 1.58(4) . ?
O51 C66 1.60(4) . ?
C66 C67 1.562(19) . ?
C65 C64 1.54(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
O1 Ir1 O2 85.7(4) . . ?
O1 Ir1 N1 83.1(4) . . ?
O2 Ir1 N1 85.6(4) . . ?
O1 Ir1 C15 160.6(5) . . ?
O2 Ir1 C15 98.4(5) . . ?
N1 Ir1 C15 116.0(5) . . ?
O1 Ir1 C14 141.4(5) . . ?
O2 Ir1 C14 132.8(5) . . ?
N1 Ir1 C14 95.1(4) . . ?
C15 Ir1 C14 39.7(5) . . ?
O1 Ir1 C11 121.7(5) . . ?
O2 Ir1 C11 96.9(4) . . ?
N1 Ir1 C11 155.1(5) . . ?
C15 Ir1 C11 39.1(5) . . ?
C14 Ir1 C11 65.0(5) . . ?
O1 Ir1 C12 96.4(4) . . ?
O2 Ir1 C12 126.9(4) . . ?
N1 Ir1 C12 147.4(4) . . ?
C15 Ir1 C12 66.0(5) . . ?
C14 Ir1 C12 65.3(5) . . ?
C11 Ir1 C12 38.6(5) . . ?
O1 Ir1 C13 104.8(5) . . ?
O2 Ir1 C13 162.6(4) . . ?
N1 Ir1 C13 109.0(4) . . ?
C15 Ir1 C13 67.1(6) . . ?
C14 Ir1 C13 39.4(5) . . ?
C11 Ir1 C13 65.8(5) . . ?
C12 Ir1 C13 39.5(5) . . ?
O3 Ir2 O4 87.1(4) . . ?
O3 Ir2 N2 82.4(4) . 3_565 ?
O4 Ir2 N2 84.1(4) . 3_565 ?
O3 Ir2 C21 160.4(5) . . ?
O4 Ir2 C21 98.8(5) . . ?
N2 Ir2 C21 116.7(5) 3_565 . ?
O3 Ir2 C23 104.1(5) . . ?
O4 Ir2 C23 162.1(4) . . ?
N2 Ir2 C23 111.0(5) 3_565 . ?
C21 Ir2 C23 66.2(6) . . ?
O3 Ir2 C25 120.5(5) . . ?
O4 Ir2 C25 98.5(5) . . ?
N2 Ir2 C25 156.9(5) 3_565 . ?
C21 Ir2 C25 40.3(6) . . ?
C23 Ir2 C25 63.8(5) . . ?
O3 Ir2 C22 139.8(5) . . ?
O4 Ir2 C22 132.9(5) . . ?
N2 Ir2 C22 95.6(5) 3_565 . ?
C21 Ir2 C22 40.1(5) . . ?
C23 Ir2 C22 39.2(6) . . ?
C25 Ir2 C22 65.9(5) . . ?
O3 Ir2 C24 96.0(5) . . ?
O4 Ir2 C24 128.6(5) . . ?
N2 Ir2 C24 147.3(5) 3_565 . ?
C21 Ir2 C24 65.7(6) . . ?
C23 Ir2 C24 37.6(6) . . ?
C25 Ir2 C24 37.7(5) . . ?
C22 Ir2 C24 64.8(6) . . ?
O1 C1 C6 126.2(12) . . ?
O1 C1 C2 114.5(12) . . ?
C6 C1 C2 119.2(13) . . ?
C6 C5 C7 119.6(12) . . ?
C6 C5 C4 118.7(11) . . ?
C7 C5 C4 121.6(12) . . ?
O3 C4 C5 127.4(11) . . ?
O3 C4 C3 114.0(12) . . ?
C5 C4 C3 118.5(12) . . ?
O2 C10 C6 127.1(12) . . ?
O2 C10 C9 113.9(13) . . ?
C6 C10 C9 119.1(13) . . ?
C9 C8 C7 121.4(13) . . ?
C10 C6 C5 118.7(12) . . ?
C10 C6 C1 121.4(13) . . ?
C5 C6 C1 119.9(12) . . ?
O4 C7 C8 114.8(12) . . ?
O4 C7 C5 125.7(13) . . ?
C8 C7 C5 119.5(12) . . ?
C2 C3 C4 123.0(13) . . ?
C3 C2 C1 120.4(13) . . ?
C8 C9 C10 121.6(14) . . ?
C4 O3 Ir2 128.4(8) . . ?
C10 O2 Ir1 126.9(8) . . ?
C7 O4 Ir2 129.6(9) . . ?
C1 O1 Ir1 128.2(8) . . ?
C15 C14 C13 110.1(12) . . ?
C15 C14 C19 123.3(13) . . ?
C13 C14 C19 126.6(12) . . ?
C15 C14 Ir1 69.6(8) . . ?
C13 C14 Ir1 71.8(8) . . ?
C19 C14 Ir1 126.7(9) . . ?
C12 C11 C15 109.2(11) . . ?
C12 C11 C16 123.9(13) . . ?
C15 C11 C16 126.9(13) . . ?
C12 C11 Ir1 71.0(7) . . ?
C15 C11 Ir1 69.0(7) . . ?
C16 C11 Ir1 126.7(10) . . ?
C14 C13 C12 105.2(12) . . ?
C14 C13 C18 128.7(13) . . ?
C12 C13 C18 126.1(14) . . ?
C14 C13 Ir1 68.7(8) . . ?
C12 C13 Ir1 70.0(8) . . ?
C18 C13 Ir1 125.9(10) . . ?
C11 C15 C14 106.7(12) . . ?
C11 C15 C20 123.9(13) . . ?
C14 C15 C20 129.1(14) . . ?
C11 C15 Ir1 71.9(8) . . ?
C14 C15 Ir1 70.7(7) . . ?
C20 C15 Ir1 127.5(11) . . ?
C11 C12 C13 108.8(13) . . ?
C11 C12 C17 128.3(12) . . ?
C13 C12 C17 122.8(12) . . ?
C11 C12 Ir1 70.4(8) . . ?
C13 C12 Ir1 70.6(8) . . ?
C17 C12 Ir1 122.0(10) . . ?
C31 N1 C35 115.0(11) . . ?
C31 N1 Ir1 123.3(9) . . ?
C35 N1 Ir1 121.7(7) . . ?
N1 C31 C32 126.1(13) . . ?
N1 C35 C34 123.9(12) . . ?
C31 C32 C33 119.4(12) . . ?
C35 C34 C33 120.0(14) . . ?
C32 C33 C34 115.5(12) . . ?
C32 C33 C36 123.5(11) . . ?
C34 C33 C36 120.6(13) . . ?
N3 C38 C42 120.9(11) . . ?
N3 C38 C39 109.4(11) . . ?
C42 C38 C39 129.6(13) . . ?
C36 C39 C41 125.8(11) . . ?
C36 C39 C38 103.4(11) . . ?
C41 C39 C38 130.8(12) . . ?
N3 C37 C36 107.5(12) . . ?
N3 C37 C40 122.1(12) . . ?
C36 C37 C40 130.3(12) . . ?
C37 C36 C39 109.6(11) . . ?
C37 C36 C33 123.9(13) . . ?
C39 C36 C33 126.4(12) . . ?
C38 N3 C37 110.0(11) . . ?
C38 N3 B1 125.6(11) . . ?
C37 N3 B1 124.3(12) . . ?
C38 C42 C49 120.7(13) . . ?
C38 C42 C43 120.7(12) . . ?
C49 C42 C43 118.6(12) . . ?
C25 C21 C22 105.4(13) . . ?
C25 C21 C26 125.6(13) . . ?
C22 C21 C26 128.8(14) . . ?
C25 C21 Ir2 70.2(7) . . ?
C22 C21 Ir2 71.3(7) . . ?
C26 C21 Ir2 126.4(11) . . ?
C23 C22 C21 105.9(12) . . ?
C23 C22 C27 129.5(14) . . ?
C21 C22 C27 124.4(14) . . ?
C23 C22 Ir2 69.2(8) . . ?
C21 C22 Ir2 68.6(7) . . ?
C27 C22 Ir2 122.4(10) . . ?
C24 C25 C21 109.5(14) . . ?
C24 C25 C30 129.1(16) . . ?
C21 C25 C30 121.5(13) . . ?
C24 C25 Ir2 72.7(8) . . ?
C21 C25 Ir2 69.5(8) . . ?
C30 C25 Ir2 123.5(10) . . ?
C23 C24 C25 108.6(15) . . ?
C23 C24 C29 125.2(15) . . ?
C25 C24 C29 126.1(15) . . ?
C23 C24 Ir2 69.5(8) . . ?
C25 C24 Ir2 69.7(9) . . ?
C29 C24 Ir2 123.7(10) . . ?
C24 C23 C22 110.5(13) . . ?
C24 C23 C28 125.8(16) . . ?
C22 C23 C28 123.3(16) . . ?
C24 C23 Ir2 73.0(9) . . ?
C22 C23 Ir2 71.6(8) . . ?
C28 C23 Ir2 127.4(10) . . ?
C44 C43 C48 119.0(14) . . ?
C44 C43 C42 121.9(13) . . ?
C48 C43 C42 119.0(13) . . ?
C46 C45 C44 121.0(15) . . ?
C43 C44 C45 119.5(15) . . ?
C50 C51 C52 108.8(11) . . ?
C50 C51 C55 123.4(15) . . ?
C52 C51 C55 127.6(13) . . ?
N4 C52 C51 108.4(12) . . ?
N4 C52 C54 122.5(13) . . ?
C51 C52 C54 129.0(12) . . ?
C46 C47 C48 120.9(16) . . ?
N4 C49 C50 108.1(12) . . ?
N4 C49 C42 120.3(12) . . ?
C50 C49 C42 131.6(14) . . ?
C51 C50 C49 105.4(13) . . ?
C51 C50 C53 124.4(13) . . ?
C49 C50 C53 130.1(13) . . ?
C47 C48 C43 119.5(14) . . ?
C47 C46 C45 120.1(16) . . ?
F1 B1 F2 109.8(12) . . ?
F1 B1 N4 110.2(13) . . ?
F2 B1 N4 110.2(10) . . ?
F1 B1 N3 110.5(10) . . ?
F2 B1 N3 109.6(12) . . ?
N4 B1 N3 106.5(11) . . ?
C52 N4 C49 109.3(11) . . ?
C52 N4 B1 124.7(12) . . ?
C49 N4 B1 125.7(11) . . ?
C59 C55 C51 126.4(15) . . ?
C59 C55 C56 114.0(12) . . ?
C51 C55 C56 119.6(14) . . ?
N2 C57 C56 123.8(12) . . ?
N2 C58 C59 124.0(14) . . ?
C57 C56 C55 119.4(14) . . ?
C58 C59 C55 121.8(15) . . ?
C58 N2 C57 116.9(11) . . ?
C58 N2 Ir2 120.4(10) . 3_565 ?
C57 N2 Ir2 122.5(8) . 3_565 ?
O5 S1 O7 127.8(17) . . ?
O5 S1 O6 116.6(13) . . ?
O7 S1 O6 106.8(14) . . ?
O5 S1 C60 98.9(12) . . ?
O7 S1 C60 103.9(14) . . ?
O6 S1 C60 96.2(12) . . ?
F5 C60 F4 103.4(16) . . ?
F5 C60 F3 104.3(18) . . ?
F4 C60 F3 106.2(19) . . ?
F5 C60 S1 116.9(16) . . ?
F4 C60 S1 118.4(16) . . ?
F3 C60 S1 106.2(16) . . ?
O11 C61 C62 118(4) . . ?
O11 C61 C63 122(3) . . ?
C62 C61 C63 120(3) . . ?
C65 O51 C66 122(3) . . ?
C67 C66 O51 135(3) . . ?
C64 C65 O51 113(3) . . ?

_refine_diff_density_max         4.502
_refine_diff_density_min         -3.680
_refine_diff_density_rms         0.225



