# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_zm801_5_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2245836'
loop_
_audit_author_name
_audit_author_address
'Franco Scalambra'
;Universidad de Almeria
Spain
;
_audit_update_record             
;
2023-06-09 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H103 Cl3 N6 Ni2 O P6 Ru2'
_chemical_formula_sum            'C96 H103 Cl3 N6 Ni2 O P6 Ru2'
_chemical_formula_weight         1968.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.9347(10)
_cell_length_b                   14.1345(7)
_cell_length_c                   32.7675(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.105(3)
_cell_angle_gamma                90
_cell_volume                     10606.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    293
_cell_measurement_theta_max      63.92
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    4.547
_exptl_absorpt_correction_T_max  0.3158
_exptl_absorpt_correction_T_min  0.1870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1181 before and 0.0933 after correction.
The Ratio of minimum to maximum transmission is 0.5921.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4056
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1488
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            79421
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        64.673
_diffrn_reflns_theta_max         64.673
_diffrn_reflns_theta_min         2.701
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5695
_reflns_number_total             8835
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015'
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8835
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0952
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+117.3230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2252
_refine_special_details          
;Due to the weak diffracting behaviour of the crystals, poor data were obtained, 
resulting in high final R factors (R1 = 9.52). Unfortunately it was not possible to obtain better samples. Despite all of the refinement attempts,
the highly disordered triflate anions could not be properly refined neither anisotropically, nor isotropically,
thus the PLATON SQUEEZE procedure was employed for the refinement,
finding 565 electrons per unit cell, which is consistent with two triflate anions per complex moiety,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-O1
 0.98 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C14) = Uanis(C15) = Uanis(C17) = Uanis(C18) = Uanis(C19)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl2B)=1-FVAR(1)
 Sof(Cl2A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B), C5(H5A,H5B), C3(H3A,H3B), C2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C47(H47), C43(H43), C13(H13), C46(H46), C44(H44), C45(H45), C9(H9),
 C40(H40), C10(H10), C37(H37), C19(H19), C18(H18), C21(H21), C15(H15), C41(H41),
  C31(H31), C36(H36), C33(H33), C27(H27), C39(H39), C42(H42), C17(H17),
 C35(H35), C12(H12), C28(H28), C11(H11), C22(H22), C16(H16), C29(H29), C34(H34),
  C30(H30), C23(H23), C25(H25), C24(H24)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.71334(3) 0.62102(5) 0.59893(2) 0.0450(2) Uani 1 1 d . . . . .
Ni1 Ni 0.53068(6) 0.52269(11) 0.70405(5) 0.0471(4) Uani 1 1 d . . . . .
P1 P 0.66381(10) 0.53320(18) 0.64607(7) 0.0462(6) Uani 1 1 d . . . . .
P2 P 0.70133(11) 0.77429(19) 0.62870(8) 0.0529(7) Uani 1 1 d . . . . .
P3 P 0.80936(10) 0.58167(19) 0.62226(8) 0.0511(6) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.3879(3) 0.750000 0.0747(11) Uani 1 2 d S T P A .
Cl2A Cl 0.4846(4) 0.6257(7) 0.6605(2) 0.091(3) Uani 0.86(3) 1 d . . P A 1
O1 O 0.500000 0.5873(8) 0.750000 0.075(3) Uani 1 2 d DS T P A .
N1 N 0.5564(3) 0.4392(6) 0.6573(2) 0.057(2) Uani 1 1 d . . . . .
N3 N 0.6204(3) 0.5228(6) 0.7260(2) 0.0527(18) Uani 1 1 d . . . . .
N2 N 0.6468(3) 0.3774(6) 0.6912(2) 0.0549(18) Uani 1 1 d . . . . .
C38 C 0.8295(4) 0.4551(7) 0.6235(3) 0.053(2) Uani 1 1 d . . . . .
C48 C 0.6820(4) 0.5265(8) 0.5487(3) 0.061(2) Uani 1 1 d . . . . .
H48 H 0.670723 0.464504 0.553609 0.073 Uiso 1 1 calc R U . . .
C4 C 0.5904(4) 0.3560(7) 0.6718(3) 0.058(2) Uani 1 1 d . . . . .
H4A H 0.567813 0.321508 0.691107 0.070 Uiso 1 1 calc R U . . .
H4B H 0.595956 0.314579 0.648758 0.070 Uiso 1 1 calc R U . . .
C14 C 0.7565(6) 0.8626(9) 0.6155(3) 0.0895(17) Uani 1 1 d . . . . .
C8 C 0.6963(5) 0.7930(7) 0.6841(3) 0.060(2) Uani 1 1 d . . . . .
C1 C 0.5905(4) 0.4952(7) 0.6282(3) 0.057(2) Uani 1 1 d . . . . .
H1A H 0.568079 0.551224 0.620449 0.069 Uiso 1 1 calc R U . . .
H1B H 0.594049 0.457729 0.603631 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6453(4) 0.4266(7) 0.7291(3) 0.056(2) Uani 1 1 d . . . . .
H5A H 0.684734 0.430919 0.741109 0.067 Uiso 1 1 calc R U . . .
H5B H 0.622523 0.389776 0.747455 0.067 Uiso 1 1 calc R U . . .
C3 C 0.6529(4) 0.5826(7) 0.6964(3) 0.054(2) Uani 1 1 d . . . . .
H3A H 0.690962 0.597383 0.709151 0.065 Uiso 1 1 calc R U . . .
H3B H 0.631998 0.641918 0.692649 0.065 Uiso 1 1 calc R U . . .
C47 C 0.7381(5) 0.5568(8) 0.5412(3) 0.059(2) Uani 1 1 d . . . . .
H47 H 0.770670 0.518029 0.539649 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6883(4) 0.4139(7) 0.6631(3) 0.057(2) Uani 1 1 d . . . . .
H2A H 0.690121 0.372071 0.639706 0.068 Uiso 1 1 calc R U . . .
H2B H 0.726884 0.417558 0.676598 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7941(5) 0.3878(7) 0.6050(3) 0.063(3) Uani 1 1 d . . . . .
H43 H 0.758431 0.405669 0.592606 0.076 Uiso 1 1 calc R U . . .
C13 C 0.6453(5) 0.8298(8) 0.6995(3) 0.071(3) Uani 1 1 d . . . . .
H13 H 0.614624 0.848572 0.681646 0.086 Uiso 1 1 calc R U . . .
C46 C 0.7375(5) 0.6553(8) 0.5364(3) 0.060(2) Uani 1 1 d . . . . .
H46 H 0.769385 0.693420 0.531430 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6343(5) 0.8314(8) 0.6092(3) 0.063(3) Uani 1 1 d . . . . .
C44 C 0.6452(5) 0.6069(8) 0.5475(3) 0.060(2) Uani 1 1 d . . . . .
H44 H 0.605189 0.606970 0.550921 0.072 Uiso 1 1 calc R U . . .
C45 C 0.6794(4) 0.6862(8) 0.5403(3) 0.057(2) Uani 1 1 d . . . . .
H45 H 0.666360 0.748368 0.538447 0.069 Uiso 1 1 calc R U . . .
C26 C 0.8426(4) 0.6121(7) 0.6725(3) 0.060(2) Uani 1 1 d . . . . .
C9 C 0.7414(5) 0.7652(7) 0.7114(3) 0.064(3) Uani 1 1 d . . . . .
H9 H 0.775280 0.739394 0.701740 0.077 Uiso 1 1 calc R U . . .
C40 C 0.8986(5) 0.3337(8) 0.6422(4) 0.074(3) Uani 1 1 d . . . . .
H40 H 0.933865 0.315283 0.655146 0.089 Uiso 1 1 calc R U . . .
C10 C 0.7357(5) 0.7761(8) 0.7533(3) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.766481 0.758838 0.771395 0.084 Uiso 1 1 calc R U . . .
C37 C 0.8714(5) 0.7224(8) 0.5824(4) 0.072(3) Uani 1 1 d . . . . .
H37 H 0.852251 0.763973 0.599109 0.086 Uiso 1 1 calc R U . . .
C19 C 0.7617(6) 0.8887(9) 0.5752(3) 0.0895(17) Uani 1 1 d . . . . .
H19 H 0.737416 0.860661 0.554970 0.107 Uiso 1 1 calc R U . . .
C7 C 0.6276(5) 0.5664(9) 0.7669(3) 0.075(3) Uani 1 1 d . . . . .
H7A H 0.614154 0.630696 0.765567 0.113 Uiso 1 1 calc R U . . .
H7B H 0.668060 0.565185 0.776033 0.113 Uiso 1 1 calc R U . . .
H7C H 0.605167 0.531584 0.785760 0.113 Uiso 1 1 calc R U . . .
C32 C 0.8618(4) 0.6253(8) 0.5862(3) 0.059(2) Uani 1 1 d . . . . .
C18 C 0.8019(6) 0.9551(9) 0.5642(4) 0.0895(17) Uani 1 1 d . . . . .
H18 H 0.802750 0.973708 0.536999 0.107 Uiso 1 1 calc R U . . .
C21 C 0.5841(5) 0.7755(8) 0.6038(3) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.586749 0.710896 0.609006 0.085 Uiso 1 1 calc R U . . .
C15 C 0.7947(6) 0.9039(9) 0.6436(4) 0.0895(17) Uani 1 1 d . . . . .
H15 H 0.792617 0.889371 0.671125 0.107 Uiso 1 1 calc R U . . .
C41 C 0.8620(6) 0.2667(9) 0.6226(4) 0.085(3) Uani 1 1 d . . . . .
H41 H 0.873266 0.203547 0.622016 0.101 Uiso 1 1 calc R U . . .
C31 C 0.8884(5) 0.6743(9) 0.6801(4) 0.083(3) Uani 1 1 d . . . . .
H31 H 0.903452 0.707375 0.658548 0.100 Uiso 1 1 calc R U . . .
C36 C 0.9095(5) 0.7590(10) 0.5540(4) 0.095(4) Uani 1 1 d . . . . .
H36 H 0.915989 0.823720 0.551908 0.115 Uiso 1 1 calc R U . . .
C33 C 0.8894(5) 0.5653(9) 0.5602(4) 0.076(3) Uani 1 1 d . . . . .
H33 H 0.883722 0.500344 0.562336 0.092 Uiso 1 1 calc R U . . .
C27 C 0.8194(5) 0.5685(8) 0.7067(3) 0.073(3) Uani 1 1 d . . . . .
H27 H 0.787361 0.528599 0.703012 0.087 Uiso 1 1 calc R U . . .
C39 C 0.8816(5) 0.4273(8) 0.6422(3) 0.069(3) Uani 1 1 d . . . . .
H39 H 0.905909 0.472251 0.655030 0.082 Uiso 1 1 calc R U . . .
C42 C 0.8106(5) 0.2932(8) 0.6045(4) 0.079(3) Uani 1 1 d . . . . .
H42 H 0.786158 0.248501 0.591697 0.095 Uiso 1 1 calc R U . . .
C17 C 0.8392(6) 0.9926(9) 0.5915(3) 0.0895(17) Uani 1 1 d . . . . .
H17 H 0.866926 1.035894 0.583668 0.107 Uiso 1 1 calc R U . . .
C6 C 0.5034(5) 0.4014(8) 0.6344(4) 0.077(3) Uani 1 1 d . . . . .
H6A H 0.481052 0.364189 0.652479 0.116 Uiso 1 1 calc R U . . .
H6B H 0.514982 0.362559 0.612219 0.116 Uiso 1 1 calc R U . . .
H6C H 0.479971 0.453038 0.623811 0.116 Uiso 1 1 calc R U . . .
C35 C 0.9370(6) 0.6948(11) 0.5290(4) 0.098(4) Uani 1 1 d . . . . .
H35 H 0.963477 0.717026 0.510728 0.118 Uiso 1 1 calc R U . . .
C12 C 0.6405(6) 0.8385(9) 0.7414(4) 0.083(3) Uani 1 1 d . . . . .
H12 H 0.606492 0.862515 0.751663 0.099 Uiso 1 1 calc R U . . .
C28 C 0.8434(6) 0.5839(9) 0.7457(4) 0.088(4) Uani 1 1 d . . . . .
H28 H 0.828337 0.553167 0.767893 0.106 Uiso 1 1 calc R U . . .
C11 C 0.6868(6) 0.8109(8) 0.7679(4) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.683728 0.816720 0.795928 0.094 Uiso 1 1 calc R U . . .
C22 C 0.5309(6) 0.8138(11) 0.5911(4) 0.097(4) Uani 1 1 d . . . . .
H22 H 0.497877 0.775751 0.588007 0.116 Uiso 1 1 calc R U . . .
C16 C 0.8367(6) 0.9673(9) 0.6314(3) 0.0895(17) Uani 1 1 d . . . . .
H16 H 0.863350 0.992757 0.650804 0.107 Uiso 1 1 calc R U . . .
C29 C 0.8889(7) 0.6437(11) 0.7514(5) 0.110(5) Uani 1 1 d . . . . .
H29 H 0.904761 0.654904 0.777674 0.132 Uiso 1 1 calc R U . . .
C34 C 0.9258(6) 0.6003(11) 0.5308(4) 0.097(4) Uani 1 1 d . . . . .
H34 H 0.942353 0.559150 0.512534 0.117 Uiso 1 1 calc R U . . .
C30 C 0.9120(7) 0.6878(11) 0.7190(5) 0.113(5) Uani 1 1 d . . . . .
H30 H 0.944035 0.727599 0.723354 0.136 Uiso 1 1 calc R U . . .
C23 C 0.5276(7) 0.9080(12) 0.5831(5) 0.118(5) Uani 1 1 d . . . . .
H23 H 0.492335 0.933713 0.573136 0.142 Uiso 1 1 calc R U . . .
C25 C 0.6298(6) 0.9276(10) 0.6020(5) 0.101(4) Uani 1 1 d . . . . .
H25 H 0.662569 0.966068 0.605629 0.121 Uiso 1 1 calc R U . . .
C24 C 0.5760(7) 0.9669(12) 0.5894(5) 0.125(5) Uani 1 1 d . . . . .
H24 H 0.572408 1.031721 0.585175 0.150 Uiso 1 1 calc R U . . .
Cl2B Cl 0.511(2) 0.663(3) 0.6750(15) 0.082(11) Uani 0.14(3) 1 d . . P A 2
H1 H 0.500000 0.6572(17) 0.750000 0.09(5) Uiso 1 2 d DS . P . .


_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 P1 2.325(2) . ?
Ru1 P2 2.398(3) . ?
Ru1 P3 2.358(3) . ?
Ru1 C48 2.210(10) . ?
Ru1 C47 2.200(10) . ?
Ru1 C46 2.206(10) . ?
Ru1 C44 2.244(10) . ?
Ru1 C45 2.232(9) . ?
Ni1 Cl1 2.551(3) . ?
Ni1 Cl2A 2.262(5) . ?
Ni1 O1 1.926(5) . ?
Ni1 N1 2.046(9) . ?
Ni1 N3 2.143(8) . ?
Ni1 Cl2B 2.24(3) . ?
P1 C1 1.830(10) . ?
P1 C3 1.821(9) . ?
P1 C2 1.854(10) . ?
P2 C14 1.845(12) . ?
P2 C8 1.845(10) . ?
P2 C20 1.822(11) . ?
P3 C38 1.847(10) . ?
P3 C26 1.828(10) . ?
P3 C32 1.839(10) . ?
O1 H1 0.99(2) . ?
N1 C4 1.477(12) . ?
N1 C1 1.494(11) . ?
N1 C6 1.493(12) . ?
N3 C5 1.476(12) . ?
N3 C3 1.512(11) . ?
N3 C7 1.476(12) . ?
N2 C4 1.440(12) . ?
N2 C5 1.425(12) . ?
N2 C2 1.454(11) . ?
C38 C43 1.369(14) . ?
C38 C39 1.372(14) . ?
C48 H48 0.9300 . ?
C48 C47 1.390(14) . ?
C48 C44 1.416(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C14 C19 1.385(15) . ?
C14 C15 1.365(15) . ?
C8 C13 1.397(14) . ?
C8 C9 1.386(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C47 H47 0.9300 . ?
C47 C46 1.402(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C42 1.389(14) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(15) . ?
C46 H46 0.9300 . ?
C46 C45 1.413(14) . ?
C20 C21 1.399(15) . ?
C20 C25 1.382(16) . ?
C44 H44 0.9300 . ?
C44 C45 1.395(13) . ?
C45 H45 0.9300 . ?
C26 C31 1.382(15) . ?
C26 C27 1.408(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(16) . ?
C40 C39 1.380(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.336(15) . ?
C37 H37 0.9300 . ?
C37 C32 1.397(15) . ?
C37 C36 1.409(15) . ?
C19 H19 0.9300 . ?
C19 C18 1.377(15) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C32 C33 1.378(15) . ?
C18 H18 0.9300 . ?
C18 C17 1.316(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.343(16) . ?
C31 H31 0.9300 . ?
C31 C30 1.371(17) . ?
C36 H36 0.9300 . ?
C36 C35 1.396(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(15) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(15) . ?
C39 H39 0.9300 . ?
C42 H42 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.359(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C34 1.362(18) . ?
C12 H12 0.9300 . ?
C12 C11 1.390(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.348(18) . ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.359(19) . ?
C16 H16 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.36(2) . ?
C34 H34 0.9300 . ?
C30 H30 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.39(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.396(18) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 98.10(9) . . ?
P1 Ru1 P3 98.05(9) . . ?
P3 Ru1 P2 101.95(9) . . ?
C48 Ru1 P1 91.2(3) . . ?
C48 Ru1 P2 144.0(3) . . ?
C48 Ru1 P3 111.0(3) . . ?
C48 Ru1 C44 37.1(4) . . ?
C48 Ru1 C45 61.6(4) . . ?
C47 Ru1 P1 120.6(3) . . ?
C47 Ru1 P2 139.8(3) . . ?
C47 Ru1 P3 84.4(3) . . ?
C47 Ru1 C48 36.7(4) . . ?
C47 Ru1 C46 37.1(4) . . ?
C47 Ru1 C44 61.3(4) . . ?
C47 Ru1 C45 61.6(4) . . ?
C46 Ru1 P1 153.0(3) . . ?
C46 Ru1 P2 102.7(3) . . ?
C46 Ru1 P3 94.4(3) . . ?
C46 Ru1 C48 61.9(4) . . ?
C46 Ru1 C44 61.4(4) . . ?
C46 Ru1 C45 37.1(3) . . ?
C44 Ru1 P1 96.1(3) . . ?
C44 Ru1 P2 107.1(3) . . ?
C44 Ru1 P3 145.4(3) . . ?
C45 Ru1 P1 129.2(3) . . ?
C45 Ru1 P2 86.3(3) . . ?
C45 Ru1 P3 130.7(3) . . ?
C45 Ru1 C44 36.3(3) . . ?
Cl2A Ni1 Cl1 136.0(3) . . ?
O1 Ni1 Cl1 76.6(3) . . ?
O1 Ni1 Cl2A 90.6(3) . . ?
O1 Ni1 N1 172.4(4) . . ?
O1 Ni1 N3 97.0(2) . . ?
O1 Ni1 Cl2B 80.5(11) . . ?
N1 Ni1 Cl1 96.4(2) . . ?
N1 Ni1 Cl2A 92.4(3) . . ?
N1 Ni1 N3 86.6(3) . . ?
N1 Ni1 Cl2B 104.8(12) . . ?
N3 Ni1 Cl1 95.3(2) . . ?
N3 Ni1 Cl2A 128.2(4) . . ?
N3 Ni1 Cl2B 108.3(16) . . ?
Cl2B Ni1 Cl1 148.9(8) . . ?
C1 P1 Ru1 114.6(3) . . ?
C1 P1 C2 95.0(5) . . ?
C3 P1 Ru1 119.5(3) . . ?
C3 P1 C1 103.5(5) . . ?
C3 P1 C2 97.5(5) . . ?
C2 P1 Ru1 122.3(3) . . ?
C14 P2 Ru1 114.9(4) . . ?
C14 P2 C8 102.3(5) . . ?
C8 P2 Ru1 123.0(3) . . ?
C20 P2 Ru1 111.8(4) . . ?
C20 P2 C14 101.2(6) . . ?
C20 P2 C8 100.6(5) . . ?
C38 P3 Ru1 117.6(3) . . ?
C26 P3 Ru1 125.0(3) . . ?
C26 P3 C38 96.7(5) . . ?
C26 P3 C32 104.2(5) . . ?
C32 P3 Ru1 110.1(3) . . ?
C32 P3 C38 99.6(5) . . ?
Ni1 Cl1 Ni1 83.35(14) . 2_656 ?
Ni1 O1 Ni1 123.4(6) . 2_656 ?
Ni1 O1 H1 118.3(3) 2_656 . ?
Ni1 O1 H1 118.3(3) . . ?
C4 N1 Ni1 112.8(6) . . ?
C4 N1 C1 110.0(7) . . ?
C4 N1 C6 106.2(8) . . ?
C1 N1 Ni1 110.8(6) . . ?
C6 N1 Ni1 108.8(6) . . ?
C6 N1 C1 108.0(8) . . ?
C5 N3 Ni1 112.5(6) . . ?
C5 N3 C3 110.9(7) . . ?
C5 N3 C7 107.4(8) . . ?
C3 N3 Ni1 106.4(5) . . ?
C7 N3 Ni1 111.3(6) . . ?
C7 N3 C3 108.4(8) . . ?
C4 N2 C2 113.5(8) . . ?
C5 N2 C4 115.0(8) . . ?
C5 N2 C2 115.2(8) . . ?
C43 C38 P3 121.5(8) . . ?
C43 C38 C39 118.6(10) . . ?
C39 C38 P3 119.8(9) . . ?
Ru1 C48 H48 121.5 . . ?
C47 C48 Ru1 71.3(6) . . ?
C47 C48 H48 126.1 . . ?
C47 C48 C44 107.7(10) . . ?
C44 C48 Ru1 72.8(6) . . ?
C44 C48 H48 126.1 . . ?
N1 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
N2 C4 N1 114.9(8) . . ?
N2 C4 H4A 108.5 . . ?
N2 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C19 C14 P2 119.9(9) . . ?
C15 C14 P2 123.7(9) . . ?
C15 C14 C19 116.3(11) . . ?
C13 C8 P2 120.5(9) . . ?
C9 C8 P2 120.6(8) . . ?
C9 C8 C13 118.8(10) . . ?
P1 C1 H1A 108.0 . . ?
P1 C1 H1B 108.0 . . ?
N1 C1 P1 117.0(7) . . ?
N1 C1 H1A 108.0 . . ?
N1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
N3 C5 H5A 108.6 . . ?
N3 C5 H5B 108.6 . . ?
N2 C5 N3 114.8(8) . . ?
N2 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
P1 C3 H3A 107.9 . . ?
P1 C3 H3B 107.9 . . ?
N3 C3 P1 117.6(7) . . ?
N3 C3 H3A 107.9 . . ?
N3 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
Ru1 C47 H47 122.4 . . ?
C48 C47 Ru1 72.0(6) . . ?
C48 C47 H47 125.6 . . ?
C48 C47 C46 108.8(10) . . ?
C46 C47 Ru1 71.7(6) . . ?
C46 C47 H47 125.6 . . ?
P1 C2 H2A 110.0 . . ?
P1 C2 H2B 110.0 . . ?
N2 C2 P1 108.4(6) . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C38 C43 H43 119.3 . . ?
C38 C43 C42 121.3(11) . . ?
C42 C43 H43 119.3 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(12) . . ?
C12 C13 H13 119.9 . . ?
Ru1 C46 H46 121.8 . . ?
C47 C46 Ru1 71.2(6) . . ?
C47 C46 H46 126.3 . . ?
C47 C46 C45 107.5(10) . . ?
C45 C46 Ru1 72.4(6) . . ?
C45 C46 H46 126.3 . . ?
C21 C20 P2 117.8(8) . . ?
C25 C20 P2 123.3(10) . . ?
C25 C20 C21 118.8(11) . . ?
Ru1 C44 H44 124.1 . . ?
C48 C44 Ru1 70.1(6) . . ?
C48 C44 H44 126.0 . . ?
C45 C44 Ru1 71.3(6) . . ?
C45 C44 C48 108.0(9) . . ?
C45 C44 H44 126.0 . . ?
Ru1 C45 H45 122.9 . . ?
C46 C45 Ru1 70.5(6) . . ?
C46 C45 H45 126.0 . . ?
C44 C45 Ru1 72.3(6) . . ?
C44 C45 C46 108.0(10) . . ?
C44 C45 H45 126.0 . . ?
C31 C26 P3 126.0(9) . . ?
C31 C26 C27 116.8(10) . . ?
C27 C26 P3 117.2(8) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(11) . . ?
C10 C9 H9 120.1 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.1(12) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(12) . . ?
C11 C10 H10 119.4 . . ?
C32 C37 H37 119.1 . . ?
C32 C37 C36 121.7(12) . . ?
C36 C37 H37 119.1 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.6(12) . . ?
C18 C19 H19 119.2 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C37 C32 P3 119.9(9) . . ?
C33 C32 P3 121.9(9) . . ?
C33 C32 C37 118.1(10) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 121.0(12) . . ?
C17 C18 H18 119.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(12) . . ?
C22 C21 H21 119.2 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(11) . . ?
C16 C15 H15 119.6 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(12) . . ?
C42 C41 H41 119.9 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(13) . . ?
C30 C31 H31 119.5 . . ?
C37 C36 H36 121.1 . . ?
C35 C36 C37 117.7(13) . . ?
C35 C36 H36 121.1 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(12) . . ?
C34 C33 H33 119.4 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(12) . . ?
C28 C27 H27 119.4 . . ?
C38 C39 C40 120.9(12) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.7(12) . . ?
C41 C42 H42 120.1 . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.3(12) . . ?
C16 C17 H17 120.3 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C36 C35 H35 119.3 . . ?
C34 C35 C36 121.3(13) . . ?
C34 C35 H35 119.3 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.5(12) . . ?
C11 C12 H12 120.3 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(14) . . ?
C29 C28 H28 120.2 . . ?
C10 C11 C12 120.5(12) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(14) . . ?
C23 C22 H22 120.6 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(12) . . ?
C17 C16 H16 119.6 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(14) . . ?
C30 C29 H29 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(14) . . ?
C35 C34 H34 120.1 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.6(15) . . ?
C29 C30 H30 119.7 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(15) . . ?
C24 C23 H23 119.3 . . ?
C20 C25 H25 120.1 . . ?
C20 C25 C24 119.8(14) . . ?
C24 C25 H25 120.1 . . ?
C23 C24 C25 119.4(15) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C1 N1 -179.5(6) . . . . ?
Ru1 P1 C3 N3 180.0(5) . . . . ?
Ru1 P1 C2 N2 -177.9(5) . . . . ?
Ru1 P2 C14 C19 61.4(13) . . . . ?
Ru1 P2 C14 C15 -117.0(12) . . . . ?
Ru1 P2 C8 C13 -116.6(8) . . . . ?
Ru1 P2 C8 C9 59.2(10) . . . . ?
Ru1 P2 C20 C21 40.7(9) . . . . ?
Ru1 P2 C20 C25 -143.6(10) . . . . ?
Ru1 P3 C38 C43 11.4(9) . . . . ?
Ru1 P3 C38 C39 -170.6(7) . . . . ?
Ru1 P3 C26 C31 -113.0(9) . . . . ?
Ru1 P3 C26 C27 66.8(9) . . . . ?
Ru1 P3 C32 C37 69.7(9) . . . . ?
Ru1 P3 C32 C33 -105.7(9) . . . . ?
Ru1 C48 C47 C46 -62.6(7) . . . . ?
Ru1 C48 C44 C45 61.6(7) . . . . ?
Ru1 C47 C46 C45 -63.8(7) . . . . ?
Ru1 C46 C45 C44 -63.0(7) . . . . ?
Ru1 C44 C45 C46 61.8(7) . . . . ?
Ni1 N1 C4 N2 -67.1(9) . . . . ?
Ni1 N1 C1 P1 70.8(8) . . . . ?
Ni1 N3 C5 N2 62.7(9) . . . . ?
Ni1 N3 C3 P1 -72.3(7) . . . . ?
P2 C14 C19 C18 179.3(11) . . . . ?
P2 C14 C15 C16 177.5(11) . . . . ?
P2 C8 C13 C12 176.1(9) . . . . ?
P2 C8 C9 C10 -177.2(8) . . . . ?
P2 C20 C21 C22 176.9(9) . . . . ?
P2 C20 C25 C24 -176.2(12) . . . . ?
P3 C38 C43 C42 177.1(8) . . . . ?
P3 C38 C39 C40 -177.6(8) . . . . ?
P3 C26 C31 C30 -176.4(11) . . . . ?
P3 C26 C27 C28 177.0(9) . . . . ?
P3 C32 C33 C34 175.1(9) . . . . ?
C38 P3 C26 C31 116.4(10) . . . . ?
C38 P3 C26 C27 -63.8(9) . . . . ?
C38 P3 C32 C37 -166.1(9) . . . . ?
C38 P3 C32 C33 18.6(10) . . . . ?
C38 C43 C42 C41 0.3(18) . . . . ?
C48 C47 C46 Ru1 62.8(7) . . . . ?
C48 C47 C46 C45 -0.9(11) . . . . ?
C48 C44 C45 Ru1 -60.9(7) . . . . ?
C48 C44 C45 C46 0.9(11) . . . . ?
C4 N1 C1 P1 -54.5(10) . . . . ?
C4 N2 C5 N3 -65.1(11) . . . . ?
C4 N2 C2 P1 68.7(9) . . . . ?
C14 P2 C8 C13 112.4(10) . . . . ?
C14 P2 C8 C9 -71.8(10) . . . . ?
C14 P2 C20 C21 163.5(9) . . . . ?
C14 P2 C20 C25 -20.8(12) . . . . ?
C14 C19 C18 C17 4(2) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C8 P2 C14 C19 -162.8(12) . . . . ?
C8 P2 C14 C15 18.8(14) . . . . ?
C8 P2 C20 C21 -91.5(9) . . . . ?
C8 P2 C20 C25 84.2(11) . . . . ?
C8 C13 C12 C11 0.5(18) . . . . ?
C8 C9 C10 C11 1.6(17) . . . . ?
C1 P1 C3 N3 51.0(8) . . . . ?
C1 P1 C2 N2 -54.5(7) . . . . ?
C1 N1 C4 N2 57.1(11) . . . . ?
C5 N3 C3 P1 50.3(9) . . . . ?
C5 N2 C4 N1 66.9(11) . . . . ?
C5 N2 C2 P1 -66.8(9) . . . . ?
C3 P1 C1 N1 -47.6(9) . . . . ?
C3 P1 C2 N2 49.9(7) . . . . ?
C3 N3 C5 N2 -56.3(10) . . . . ?
C47 C48 C44 Ru1 -63.1(7) . . . . ?
C47 C48 C44 C45 -1.5(11) . . . . ?
C47 C46 C45 Ru1 63.0(7) . . . . ?
C47 C46 C45 C44 0.0(11) . . . . ?
C2 P1 C1 N1 51.4(8) . . . . ?
C2 P1 C3 N3 -46.0(8) . . . . ?
C2 N2 C4 N1 -68.7(11) . . . . ?
C2 N2 C5 N3 69.7(10) . . . . ?
C43 C38 C39 C40 0.5(15) . . . . ?
C13 C8 C9 C10 -1.3(16) . . . . ?
C13 C12 C11 C10 -0.1(19) . . . . ?
C20 P2 C14 C19 -59.2(13) . . . . ?
C20 P2 C14 C15 122.4(13) . . . . ?
C20 P2 C8 C13 8.3(10) . . . . ?
C20 P2 C8 C9 -175.9(9) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C20 C25 C24 C23 -2(2) . . . . ?
C44 C48 C47 Ru1 64.1(7) . . . . ?
C44 C48 C47 C46 1.5(11) . . . . ?
C26 P3 C38 C43 146.8(8) . . . . ?
C26 P3 C38 C39 -35.2(9) . . . . ?
C26 P3 C32 C37 -66.6(9) . . . . ?
C26 P3 C32 C33 118.1(9) . . . . ?
C26 C31 C30 C29 -3(2) . . . . ?
C26 C27 C28 C29 2(2) . . . . ?
C9 C8 C13 C12 0.3(17) . . . . ?
C9 C10 C11 C12 -0.9(18) . . . . ?
C40 C41 C42 C43 0.7(19) . . . . ?
C37 C32 C33 C34 -0.3(17) . . . . ?
C37 C36 C35 C34 3(2) . . . . ?
C19 C14 C15 C16 -1(2) . . . . ?
C19 C18 C17 C16 -2(2) . . . . ?
C7 N3 C5 N2 -174.5(8) . . . . ?
C7 N3 C3 P1 168.0(7) . . . . ?
C32 P3 C38 C43 -107.5(8) . . . . ?
C32 P3 C38 C39 70.5(9) . . . . ?
C32 P3 C26 C31 14.6(11) . . . . ?
C32 P3 C26 C27 -165.5(8) . . . . ?
C32 C37 C36 C35 0.8(18) . . . . ?
C32 C33 C34 C35 4(2) . . . . ?
C18 C17 C16 C15 -1(2) . . . . ?
C21 C20 C25 C24 -1(2) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C15 C14 C19 C18 -2(2) . . . . ?
C41 C40 C39 C38 0.5(17) . . . . ?
C31 C26 C27 C28 -3.1(17) . . . . ?
C36 C37 C32 P3 -177.4(9) . . . . ?
C36 C37 C32 C33 -1.9(16) . . . . ?
C36 C35 C34 C33 -5(2) . . . . ?
C27 C26 C31 C30 3.8(18) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C39 C38 C43 C42 -0.9(15) . . . . ?
C39 C40 C41 C42 -1.1(18) . . . . ?
C6 N1 C4 N2 173.8(8) . . . . ?
C6 N1 C1 P1 -170.0(7) . . . . ?
C28 C29 C30 C31 2(3) . . . . ?
C22 C23 C24 C25 4(3) . . . . ?
C25 C20 C21 C22 1.0(18) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 565 electrons were 
found in a volume of 2788Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CF3SO3] per Asymmetric Unit 
which account for 584 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.006 -0.004 -0.010 2788 565 '8 CF3SO3'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_aaa799_b_0m
_database_code_depnum_ccdc_archive 'CCDC 2245837'
loop_
_audit_author_name
_audit_author_address
'Franco Scalambra'
;Universidad de Almeria
Spain
;
_audit_update_record             
;
2023-06-09 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2023-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C97 H105 Cl3 Cu2 N6 O P6 Ru2, 2(C F3 O3 S), 4.5(C H4 O), H2 O'
_chemical_formula_sum            'C103.50 H125 Cl3 Cu2 F6 N6 O12.50 P6 Ru2 S2'
_chemical_formula_weight         2452.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.6659(11)
_cell_length_b                   14.3702(6)
_cell_length_c                   32.8411(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.760(2)
_cell_angle_gamma                90
_cell_volume                     10673.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.450
_cell_measurement_theta_min      2.255
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.8630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.9328.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5044
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            139044
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.125
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                24193
_reflns_number_total             28554
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         28554
_refine_ls_number_restraints     1260
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+65.0471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(3)
 0.52(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 C5M-O5M
 1.38 with sigma of 0.01
 O6M-C6M
 1.42 with sigma of 0.01
 H5M-O6TB
 2.1 with sigma of 0.01
 C4M-O4M
 1.38 with sigma of 0.01
 H4M-O2MA
 2 with sigma of 0.01
 C6M-O6M
 1.43 with sigma of 0.02
 H6M-O6TA
 2.1 with sigma of 0.005
 H6M-O4T
 3.1 with sigma of 0.01
 H1M-O2T
 1.78 with sigma of 0.01
 H1M-H1WA
 2.5 with sigma of 0.05
 H1WA-O1M
 2.1 with sigma of 0.01
 O2MA-C2MA
 1.38 with sigma of 0.01
 H2ME-O3MA
 2.1 with sigma of 0.01
 F1T-S1T
 2.61 with sigma of 0.02
 F2T-S1T
 2.61 with sigma of 0.02
 F3T-S1T
 2.61 with sigma of 0.02
 C1T-S1T
 1.82 with sigma of 0.02
 S1T-O2T = S1T-O1T = S1T-O3T
 1.45 with sigma of 0.02
 O3T-C1T
 2.57 with sigma of 0.02
 O2MB-C2MB
 1.38 with sigma of 0.01
 F2T-F1T
 2.16 with sigma of 0.01
 F1T-F3T
 2.16 with sigma of 0.01
 F3T-F2T
 2.16 with sigma of 0.01
 F2T-C1T
 1.32 with sigma of 0.01
 F3T-C1T
 1.32 with sigma of 0.01
 F1T-C1T
 1.32 with sigma of 0.01
 C3MB-O3MB
 1.38 with sigma of 0.01
 C3MA-O3MA
 1.38 with sigma of 0.01
 N3-C5 = N3-C4 = N3-C3
 1.48 with sigma of 0.01
 O2T-C1T
 2.57 with sigma of 0.01
 O1T-C1T
 2.57 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O2MA \\sim C2MA \\sim O2MB: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C3MA \\sim O3MB \\sim O3MA: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(O1W) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(O5M) = Uanis(C5M)
Uanis(O6TA) = Uanis(O6TB) = Uanis(O5TA) = Uanis(O5TB) = Uanis(O4T)
Uanis(C1M) = Uanis(O1M)
Uanis(O4M) = Uanis(C4M)
Uanis(C2MA) = Uanis(O2MA)
Uanis(O3T) = Uanis(O1T) = Uanis(O2T)
Uanis(F2T) = Uanis(F1T) = Uanis(F3T)
Uanis(C2MB) = Uanis(O2MB)
Uanis(F6TB) = Uanis(F4TB) = Uanis(F5TB)
Uanis(F4TA) = Uanis(F5TA) = Uanis(F6TA)
Uanis(C92) = Uanis(C93) = Uanis(C94) = Uanis(C95) = Uanis(C96)
Uanis(C3MB) = Uanis(O3MB)
Uanis(C3MA) = Uanis(O3MA)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(C4M)+Sof(H4MA)+Sof(H4MB)+Sof(H4MC)+Sof(O4M)+Sof(H4M)]+1*[Sof(O5M)+
 Sof(H5M)+Sof(C5M)+Sof(H5MA)+Sof(H5MB)+Sof(H5MC)]+1*[Sof(O6M)+Sof(H6M)+Sof(C6M)+
 Sof(H6MA)+Sof(H6MB)+Sof(H6MC)]=1.5 with esd of 0.0001
 Sof(F4TB)=Sof(F6TB)=Sof(F5TB)=Sof(C2TB)=Sof(O6TB)=Sof(O5TB)=1-FVAR(1)
 Sof(O5TA)=Sof(O6TA)=Sof(C2TA)=Sof(F5TA)=Sof(F6TA)=Sof(F4TA)=FVAR(1)
 Sof(O2MB)=Sof(H2MB)=Sof(O3MB)=Sof(H3ME)=Sof(C3MB)=Sof(H3MF)=Sof(H3MG)=
 Sof(H3MH)=Sof(C2MB)=Sof(H2MA)=Sof(H2MC)=Sof(H2MD)=1-FVAR(2)
 Sof(O2MA)=Sof(H2ME)=Sof(C2MA)=Sof(H2MF)=Sof(H2MG)=Sof(H2MH)=Sof(C3MA)=
 Sof(H3MA)=Sof(H3MB)=Sof(H3MC)=Sof(O3MA)=Sof(H3MD)=FVAR(2)
 Sof(C4M)=Sof(H4MA)=Sof(H4MB)=Sof(H4MC)=Sof(O4M)=Sof(H4M)=FVAR(3)
 Sof(O5M)=Sof(H5M)=Sof(C5M)=Sof(H5MA)=Sof(H5MB)=Sof(H5MC)=FVAR(4)
 Sof(O6M)=Sof(H6M)=Sof(C6M)=Sof(H6MA)=Sof(H6MB)=Sof(H6MC)=FVAR(5)
7.a Free rotating group:
 O1W(H1WA,H1WB)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C50(H50A,H50B), C53(H53A,H53B), C52(H52A,H52B), C49(H49A,H49B),
 C51(H51A,H51B), C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B)
7.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C43(H43), C39(H39), C40(H40), C19(H19), C15(H15),
 C16(H16), C17(H17), C18(H18), C72(H72), C71(H71), C70(H70), C69(H69), C73(H73),
  C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C47(H47), C48(H48),
 C44(H44), C45(H45), C46(H46), C67(H67), C66(H66), C65(H65), C64(H64), C63(H63),
  C60(H60), C61(H61), C57(H57), C58(H58), C59(H59), C85(H85), C84(H84),
 C83(H83), C82(H82), C81(H81), C13(H13), C12(H12), C11(H11), C10(H10), C9(H9),
 C37(H37), C36(H36), C35(H35), C34(H34), C33(H33), C75(H75), C76(H76), C77(H77),
  C78(H78), C79(H79), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C88(H88), C89(H89), C90(H90), C91(H91), C87(H87), C94(H94), C95(H95), C96(H96),
  C92(H92), C93(H93)
7.d Fitted pentagon refined as free rotating group:
 C47(C48,C44,C45,C46), C94(C95,C96,C92,C93)
7.e Fitted hexagon refined as free rotating group:
 C41(C42,C43,C38,C39,C40), C19(C14,C15,C16,C17,C18), C72(C71,C70,C69,C68,C73),
 C21(C22,C23,C24,C25,C20), C67(C66,C65,C64,C63,C62), C60(C61,C56,C57,C58,C59),
 C85(C84,C83,C82,C81,C80), C8(C13,C12,C11,C10,C9), C32(C37,C36,C35,C34,C33),
 C74(C75,C76,C77,C78,C79), C26(C27,C28,C29,C30,C31), C88(C89,C90,C91,C86,C87)
7.f Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C6(H6A,H6B,H6C), C97(H97A,H97B,
 H97C), C7(H7A,H7B,H7C), C1M(H1MA,H1MB,H1MC), C2MA(H2MF,H2MG,H2MH), C6M(H6MA,
 H6MB,H6MC), C3MA(H3MA,H3MB,H3MC), C3MB(H3MF,H3MG,H3MH), C2MB(H2MA,H2MC,H2MD),
 C5M(H5MA,H5MB,H5MC), C4M(H4MA,H4MB,H4MC)
7.g Idealised tetrahedral OH refined as rotating group:
 O2MB(H2MB), O2MA(H2ME), O1M(H1M), O6M(H6M), O3MA(H3MD), O3MB(H3ME), O5M(H5M),
 O4M(H4M)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.69430(3) 0.62501(6) 0.35173(2) 0.02105(19) Uani 1 1 d . . . . .
Ru2 Ru 0.26926(3) 0.62485(6) 0.65434(2) 0.02030(19) Uani 1 1 d . . . . .
Cu2 Cu 0.45204(6) 0.53489(11) 0.54863(5) 0.0250(3) Uani 1 1 d . . . . .
Cu1 Cu 0.51186(7) 0.53383(10) 0.45754(4) 0.0244(3) Uani 1 1 d . . . . .
Cl1 Cl 0.48160(18) 0.40544(9) 0.50326(13) 0.0277(3) Uani 1 1 d . . . . .
P1 P 0.64597(13) 0.5398(2) 0.39977(9) 0.0192(6) Uani 1 1 d . . . . .
P3 P 0.68299(14) 0.7751(2) 0.38133(10) 0.0232(6) Uani 1 1 d . . . . .
P6 P 0.17235(13) 0.5867(2) 0.63093(8) 0.0196(6) Uani 1 1 d . . . . .
P2 P 0.79150(15) 0.5878(2) 0.37530(11) 0.0266(7) Uani 1 1 d . . . . .
Cl2 Cl 0.45820(16) 0.6216(2) 0.41068(11) 0.0349(8) Uani 1 1 d . . . . .
P4 P 0.31769(15) 0.5407(2) 0.60675(10) 0.0253(7) Uani 1 1 d . . . . .
P5 P 0.28092(14) 0.7761(2) 0.62535(9) 0.0241(6) Uani 1 1 d . . . . .
Cl3 Cl 0.50425(17) 0.6236(2) 0.59508(11) 0.0396(9) Uani 1 1 d . . . . .
S1T S 0.36596(13) 0.2610(2) 0.70015(8) 0.0340(6) Uani 1 1 d D . . . .
S2T S 0.5984(4) 0.2684(5) 0.3082(2) 0.112(2) Uani 1 1 d . . . . .
O1 O 0.4850(5) 0.6022(3) 0.5035(4) 0.0273(10) Uani 1 1 d . . . . .
C41 C 0.8258(4) 0.9847(6) 0.3469(2) 0.038(3) Uani 1 1 d G . . . .
H41 H 0.855549 1.026620 0.339279 0.045 Uiso 1 1 calc R U . . .
C42 C 0.7852(4) 0.9490(6) 0.31733(16) 0.035(3) Uani 1 1 d G . . . .
H42 H 0.787291 0.966446 0.289565 0.042 Uiso 1 1 calc R U . . .
C43 C 0.7416(4) 0.8876(5) 0.32843(18) 0.028(2) Uani 1 1 d G . . . .
H43 H 0.713935 0.863209 0.308246 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7386(3) 0.8621(5) 0.3691(2) 0.0163(17) Uani 1 1 d G . . . .
C39 C 0.7792(4) 0.8978(5) 0.39859(15) 0.026(2) Uani 1 1 d G . . . .
H39 H 0.777092 0.880320 0.426355 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8227(4) 0.9591(6) 0.3875(2) 0.042(3) Uani 1 1 d G . . . .
H40 H 0.850449 0.983557 0.407675 0.050 Uiso 1 1 calc R U . . .
N4 N 0.3618(5) 0.5383(7) 0.5274(3) 0.0233(19) Uani 1 1 d . . . . .
N5 N 0.4282(5) 0.4479(8) 0.5950(3) 0.026(2) Uani 1 1 d . . . . .
N6 N 0.3350(4) 0.3937(7) 0.5597(3) 0.0233(18) Uani 1 1 d . . . . .
N3 N 0.6317(4) 0.3838(6) 0.4471(3) 0.0235(19) Uani 1 1 d D . . . .
N2 N 0.5393(4) 0.4458(7) 0.4118(3) 0.0227(19) Uani 1 1 d . . . . .
C19 C 0.8624(3) 0.4365(5) 0.3980(2) 0.026(2) Uani 1 1 d G . . . .
H19 H 0.886241 0.482225 0.412016 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8088(3) 0.4618(4) 0.3780(2) 0.022(2) Uani 1 1 d G . . . .
C15 C 0.7739(3) 0.3949(5) 0.3576(2) 0.031(3) Uani 1 1 d G . . . .
H15 H 0.737330 0.412124 0.343853 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7925(3) 0.3027(5) 0.3572(3) 0.029(2) Uani 1 1 d G . . . .
H16 H 0.768612 0.256981 0.343201 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8460(3) 0.2774(4) 0.3772(3) 0.035(3) Uani 1 1 d G . . . .
H17 H 0.858707 0.214458 0.376956 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8809(3) 0.3443(5) 0.3977(2) 0.030(2) Uani 1 1 d G . . . .
H18 H 0.917523 0.327079 0.411363 0.036 Uiso 1 1 calc R U . . .
N1 N 0.6045(5) 0.5342(7) 0.4800(3) 0.0214(18) Uani 1 1 d . . . . .
C1 C 0.6361(5) 0.5899(7) 0.4504(3) 0.021(2) Uani 1 1 d . . . . .
H1A H 0.675785 0.604754 0.463074 0.025 Uiso 1 1 calc R U . . .
H1B H 0.614691 0.649581 0.446277 0.025 Uiso 1 1 calc R U . . .
C50 C 0.3952(5) 0.4976(8) 0.6240(4) 0.023(2) Uani 1 1 d . . . . .
H50A H 0.418935 0.552315 0.633368 0.028 Uiso 1 1 calc R U . . .
H50B H 0.391589 0.456775 0.647950 0.028 Uiso 1 1 calc R U . . .
C72 C 0.3411(3) 0.8543(6) 0.5152(2) 0.036(3) Uani 1 1 d G . . . .
H72 H 0.375502 0.883426 0.506170 0.043 Uiso 1 1 calc R U . . .
C71 C 0.2964(4) 0.8256(6) 0.48697(16) 0.031(2) Uani 1 1 d G . . . .
H71 H 0.300254 0.835193 0.458651 0.037 Uiso 1 1 calc R U . . .
C70 C 0.2460(3) 0.7830(6) 0.50019(18) 0.027(2) Uani 1 1 d G . . . .
H70 H 0.215456 0.763430 0.480897 0.033 Uiso 1 1 calc R U . . .
C69 C 0.2403(3) 0.7690(5) 0.5416(2) 0.025(2) Uani 1 1 d G . . . .
H69 H 0.205905 0.739899 0.550661 0.030 Uiso 1 1 calc R U . . .
C68 C 0.2850(4) 0.7977(5) 0.56986(15) 0.024(2) Uani 1 1 d G . . . .
C73 C 0.3354(3) 0.8403(6) 0.5566(2) 0.034(3) Uani 1 1 d G . . . .
H73 H 0.365950 0.859895 0.575935 0.041 Uiso 1 1 calc R U . . .
C53 C 0.3903(6) 0.3630(9) 0.5779(4) 0.029(2) Uani 1 1 d . . . . .
H53A H 0.412271 0.329279 0.557432 0.035 Uiso 1 1 calc R U . . .
H53B H 0.383413 0.319350 0.600482 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8713(4) 0.5701(4) 0.3153(3) 0.032(2) Uani 1 1 d G . . . .
H21 H 0.863431 0.505702 0.318613 0.038 Uiso 1 1 calc R U . . .
C22 C 0.9102(3) 0.5990(5) 0.2868(2) 0.034(3) Uani 1 1 d G . . . .
H22 H 0.928902 0.554348 0.270676 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9218(3) 0.6932(6) 0.2820(2) 0.035(3) Uani 1 1 d G . . . .
H23 H 0.948340 0.712960 0.262567 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8944(3) 0.7585(4) 0.3057(3) 0.032(2) Uani 1 1 d G . . . .
H24 H 0.902308 0.822927 0.302395 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8555(3) 0.7296(4) 0.3342(2) 0.031(2) Uani 1 1 d G . . . .
H25 H 0.836837 0.774282 0.350331 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8440(3) 0.6354(5) 0.3390(2) 0.0222(19) Uani 1 1 d G . . . .
C52 C 0.3337(5) 0.4451(8) 0.5233(3) 0.025(2) Uani 1 1 d . . . . .
H52A H 0.291996 0.453108 0.512869 0.030 Uiso 1 1 calc R U . . .
H52B H 0.354019 0.408897 0.502686 0.030 Uiso 1 1 calc R U . . .
C49 C 0.3292(5) 0.5942(9) 0.5572(3) 0.026(2) Uani 1 1 d . . . . .
H49A H 0.290001 0.610306 0.544020 0.031 Uiso 1 1 calc R U . . .
H49B H 0.351001 0.653235 0.562208 0.031 Uiso 1 1 calc R U . . .
C47 C 0.7188(3) 0.5615(6) 0.2933(3) 0.0331(19) Uani 1 1 d G . . . .
H47 H 0.752618 0.523284 0.290932 0.040 Uiso 1 1 calc R U . . .
C48 C 0.7169(3) 0.6598(6) 0.2894(3) 0.0332(19) Uani 1 1 d G . . . .
H48 H 0.749162 0.699041 0.283950 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6581(4) 0.6893(5) 0.2950(3) 0.0315(19) Uani 1 1 d G . . . .
H44 H 0.644286 0.751723 0.293989 0.038 Uiso 1 1 calc R U . . .
C45 C 0.6238(3) 0.6092(6) 0.3024(3) 0.033(2) Uani 1 1 d G . . . .
H45 H 0.582924 0.608526 0.307174 0.039 Uiso 1 1 calc R U . . .
C46 C 0.6613(4) 0.5301(5) 0.3013(3) 0.0329(19) Uani 1 1 d G . . . .
H46 H 0.649876 0.467343 0.305285 0.040 Uiso 1 1 calc R U . . .
C51 C 0.2906(5) 0.4250(8) 0.5879(3) 0.023(2) Uani 1 1 d . . . . .
H51A H 0.288119 0.380739 0.610842 0.027 Uiso 1 1 calc R U . . .
H51B H 0.251021 0.430648 0.573453 0.027 Uiso 1 1 calc R U . . .
C67 C 0.4025(3) 0.7693(4) 0.6477(3) 0.034(3) Uani 1 1 d G . . . .
H67 H 0.399097 0.707124 0.637952 0.040 Uiso 1 1 calc R U . . .
C66 C 0.4570(3) 0.8033(5) 0.6627(3) 0.027(2) Uani 1 1 d G . . . .
H66 H 0.490959 0.764459 0.663208 0.032 Uiso 1 1 calc R U . . .
C65 C 0.4619(3) 0.8943(5) 0.6769(3) 0.038(3) Uani 1 1 d G . . . .
H65 H 0.499228 0.917577 0.687151 0.046 Uiso 1 1 calc R U . . .
C64 C 0.4123(4) 0.9512(4) 0.6761(3) 0.028(2) Uani 1 1 d G . . . .
H64 H 0.415636 1.013361 0.685837 0.034 Uiso 1 1 calc R U . . .
C63 C 0.3577(3) 0.9171(5) 0.6611(3) 0.033(3) Uani 1 1 d G . . . .
H63 H 0.323774 0.956028 0.660581 0.040 Uiso 1 1 calc R U . . .
C62 C 0.3528(3) 0.8262(5) 0.6469(3) 0.026(2) Uani 1 1 d G . . . .
C60 C 0.1770(4) 0.9493(6) 0.69260(17) 0.035(3) Uani 1 1 d G . . . .
H60 H 0.174578 0.965431 0.720497 0.042 Uiso 1 1 calc R U . . .
C61 C 0.2200(4) 0.8871(6) 0.6813(2) 0.034(3) Uani 1 1 d G . . . .
H61 H 0.246840 0.860574 0.701517 0.040 Uiso 1 1 calc R U . . .
C56 C 0.2236(3) 0.8635(6) 0.6405(2) 0.036(3) Uani 1 1 d G . . . .
C57 C 0.1843(4) 0.9023(6) 0.61097(18) 0.031(2) Uani 1 1 d G . . . .
H57 H 0.186720 0.886185 0.583078 0.038 Uiso 1 1 calc R U . . .
C58 C 0.1413(3) 0.9646(6) 0.6222(2) 0.026(2) Uani 1 1 d G . . . .
H58 H 0.114457 0.991041 0.602057 0.031 Uiso 1 1 calc R U . . .
C59 C 0.1377(3) 0.9881(6) 0.6631(2) 0.032(2) Uani 1 1 d G . . . .
H59 H 0.108385 1.030665 0.670766 0.038 Uiso 1 1 calc R U . . .
C85 C 0.1602(4) 0.5775(5) 0.5480(3) 0.031(2) Uani 1 1 d G . . . .
H85 H 0.189121 0.530338 0.552834 0.037 Uiso 1 1 calc R U . . .
C84 C 0.1395(4) 0.5989(6) 0.5083(2) 0.037(3) Uani 1 1 d G . . . .
H84 H 0.154434 0.566242 0.486000 0.045 Uiso 1 1 calc R U . . .
C83 C 0.0972(4) 0.6679(6) 0.50124(17) 0.038(3) Uani 1 1 d G . . . .
H83 H 0.083078 0.682477 0.474106 0.045 Uiso 1 1 calc R U . . .
C82 C 0.0754(4) 0.7156(6) 0.5339(2) 0.043(3) Uani 1 1 d G . . . .
H82 H 0.046407 0.762809 0.529046 0.051 Uiso 1 1 calc R U . . .
C81 C 0.0960(4) 0.6943(6) 0.57358(19) 0.031(3) Uani 1 1 d G . . . .
H81 H 0.081093 0.726907 0.595880 0.037 Uiso 1 1 calc R U . . .
C80 C 0.1384(4) 0.6252(5) 0.58064(18) 0.028(2) Uani 1 1 d G . . . .
O4T O 0.6477(5) 0.3050(8) 0.3266(3) 0.0601(17) Uani 1 1 d D . . A 1
C8 C 0.8237(4) 0.6185(5) 0.42638(17) 0.023(2) Uani 1 1 d G . . . .
C13 C 0.8642(4) 0.6908(5) 0.4314(2) 0.039(3) Uani 1 1 d G . . . .
H13 H 0.876672 0.723166 0.408225 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8865(4) 0.7159(5) 0.4703(3) 0.045(3) Uani 1 1 d G . . . .
H12 H 0.914174 0.765365 0.473710 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8682(4) 0.6686(6) 0.5042(2) 0.050(4) Uani 1 1 d G . . . .
H11 H 0.883453 0.685756 0.530764 0.060 Uiso 1 1 calc R U . . .
C10 C 0.8277(4) 0.5963(6) 0.49917(18) 0.033(3) Uani 1 1 d G . . . .
H10 H 0.815232 0.563947 0.522334 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8054(3) 0.5712(5) 0.4603(2) 0.026(2) Uani 1 1 d G . . . .
H9 H 0.777729 0.521746 0.456849 0.032 Uiso 1 1 calc R U . . .
O1T O 0.3855(6) 0.1750(8) 0.6805(3) 0.089(2) Uani 1 1 d D . . . .
C32 C 0.6143(3) 0.8282(5) 0.3603(3) 0.028(2) Uani 1 1 d G . . . .
C37 C 0.6103(3) 0.9198(5) 0.3468(3) 0.036(3) Uani 1 1 d G . . . .
H37 H 0.644407 0.958266 0.348082 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5562(4) 0.9550(5) 0.3313(3) 0.060(5) Uani 1 1 d G . . . .
H36 H 0.553481 1.017554 0.321998 0.072 Uiso 1 1 calc R U . . .
C35 C 0.5063(3) 0.8987(6) 0.3294(3) 0.037(3) Uani 1 1 d G . . . .
H35 H 0.469367 0.922748 0.318771 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5103(3) 0.8071(6) 0.3429(3) 0.039(3) Uani 1 1 d G . . . .
H34 H 0.476180 0.768654 0.341629 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5643(3) 0.7719(4) 0.3584(3) 0.025(2) Uani 1 1 d G . . . .
H33 H 0.567106 0.709364 0.367713 0.029 Uiso 1 1 calc R U . . .
C55 C 0.4798(6) 0.4113(9) 0.6164(4) 0.032(3) Uani 1 1 d . . . . .
H55A H 0.500757 0.370702 0.598247 0.047 Uiso 1 1 calc R U . . .
H55B H 0.468353 0.375491 0.640050 0.047 Uiso 1 1 calc R U . . .
H55C H 0.505771 0.462654 0.625747 0.047 Uiso 1 1 calc R U . . .
C74 C 0.1178(3) 0.6235(5) 0.6678(2) 0.026(2) Uani 1 1 d G . . . .
C75 C 0.1105(4) 0.7191(5) 0.6716(2) 0.027(2) Uani 1 1 d G . . . .
H75 H 0.130434 0.760412 0.654588 0.032 Uiso 1 1 calc R U . . .
C76 C 0.0739(4) 0.7542(5) 0.7003(3) 0.037(3) Uani 1 1 d G . . . .
H76 H 0.068901 0.819524 0.702911 0.044 Uiso 1 1 calc R U . . .
C77 C 0.0447(4) 0.6938(6) 0.7252(2) 0.047(3) Uani 1 1 d G . . . .
H77 H 0.019688 0.717755 0.744787 0.057 Uiso 1 1 calc R U . . .
C78 C 0.0520(4) 0.5982(6) 0.7213(2) 0.042(3) Uani 1 1 d G . . . .
H78 H 0.032007 0.556871 0.738340 0.051 Uiso 1 1 calc R U . . .
C79 C 0.0885(4) 0.5631(4) 0.6926(3) 0.028(2) Uani 1 1 d G . . . .
H79 H 0.093540 0.497756 0.690018 0.033 Uiso 1 1 calc R U . . .
O3T O 0.3234(7) 0.3003(10) 0.6760(4) 0.089(2) Uani 1 1 d D . . . .
C54 C 0.3535(6) 0.5878(9) 0.4856(3) 0.031(3) Uani 1 1 d . . . . .
H54A H 0.364033 0.653618 0.488828 0.047 Uiso 1 1 calc R U . . .
H54B H 0.312174 0.582455 0.475103 0.047 Uiso 1 1 calc R U . . .
H54C H 0.379132 0.558561 0.466351 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6697(5) 0.4245(9) 0.4176(3) 0.025(2) Uani 1 1 d D . . . .
H3A H 0.670580 0.382329 0.393764 0.030 Uiso 1 1 calc R U . . .
H3B H 0.710470 0.428884 0.430213 0.030 Uiso 1 1 calc R U . . .
F2T F 0.3742(5) 0.1767(13) 0.7720(4) 0.163(4) Uani 1 1 d D . . . .
C26 C 0.6762(3) 0.8022(6) 0.43633(17) 0.027(2) Uani 1 1 d G . . . .
C27 C 0.6267(3) 0.8438(6) 0.4513(2) 0.028(2) Uani 1 1 d G . . . .
H27 H 0.595252 0.864418 0.432985 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6233(3) 0.8554(6) 0.4931(2) 0.034(3) Uani 1 1 d G . . . .
H28 H 0.589448 0.883841 0.503353 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6693(4) 0.8253(6) 0.51993(18) 0.040(3) Uani 1 1 d G . . . .
H29 H 0.666985 0.833136 0.548494 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7188(3) 0.7836(6) 0.5049(2) 0.036(3) Uani 1 1 d G . . . .
H30 H 0.750327 0.763008 0.523268 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7223(3) 0.7721(5) 0.4631(2) 0.028(2) Uani 1 1 d G . . . .
H31 H 0.756132 0.743584 0.452900 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6111(5) 0.5768(7) 0.5188(3) 0.021(2) Uani 1 1 d . . . . .
H6A H 0.653006 0.576797 0.528373 0.031 Uiso 1 1 calc R U . . .
H6B H 0.588319 0.542096 0.538071 0.031 Uiso 1 1 calc R U . . .
H6C H 0.596691 0.640992 0.516800 0.031 Uiso 1 1 calc R U . . .
C97 C 0.4794(8) 0.7024(5) 0.5012(6) 0.0407(19) Uani 1 1 d . . . . .
H97A H 0.454249 0.719189 0.476884 0.061 Uiso 1 1 calc R U . . .
H97B H 0.518605 0.730264 0.499462 0.061 Uiso 1 1 calc R U . . .
H97C H 0.461529 0.725516 0.525605 0.061 Uiso 1 1 calc R U . . .
C2 C 0.5734(5) 0.5015(8) 0.3798(4) 0.023(2) Uani 1 1 d . . . . .
H2A H 0.549689 0.556570 0.370787 0.027 Uiso 1 1 calc R U . . .
H2B H 0.577922 0.461729 0.355546 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4832(6) 0.4022(9) 0.3887(4) 0.028(2) Uani 1 1 d . . . . .
H7A H 0.458397 0.372910 0.408438 0.043 Uiso 1 1 calc R U . . .
H7B H 0.495424 0.355219 0.369317 0.043 Uiso 1 1 calc R U . . .
H7C H 0.460565 0.451112 0.373874 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6290(6) 0.4381(7) 0.4850(3) 0.024(2) Uani 1 1 d D . . . .
H4A H 0.669456 0.442563 0.498219 0.029 Uiso 1 1 calc R U . . .
H4B H 0.604571 0.403418 0.503793 0.029 Uiso 1 1 calc R U . . .
O5TA O 0.5564(10) 0.3226(15) 0.2725(7) 0.0601(17) Uani 0.415(13) 1 d . . P A 1
C1T C 0.3344(6) 0.2104(11) 0.7447(4) 0.175(7) Uani 1 1 d D . . . .
C88 C 0.0823(3) 0.3395(5) 0.6104(2) 0.030(2) Uani 1 1 d G . . . .
H88 H 0.045815 0.319782 0.597243 0.036 Uiso 1 1 calc R U . . .
C89 C 0.1202(4) 0.2747(4) 0.6296(3) 0.032(3) Uani 1 1 d G . . . .
H89 H 0.109569 0.210714 0.629649 0.039 Uiso 1 1 calc R U . . .
C90 C 0.1735(3) 0.3035(5) 0.6488(2) 0.035(3) Uani 1 1 d G . . . .
H90 H 0.199394 0.259203 0.661997 0.041 Uiso 1 1 calc R U . . .
C91 C 0.1890(3) 0.3971(5) 0.6488(2) 0.024(2) Uani 1 1 d G . . . .
H91 H 0.225465 0.416759 0.661939 0.029 Uiso 1 1 calc R U . . .
C86 C 0.1511(3) 0.4619(4) 0.6296(2) 0.026(2) Uani 1 1 d G . . . .
C87 C 0.0978(3) 0.4331(5) 0.6103(2) 0.028(2) Uani 1 1 d G . . . .
H87 H 0.071887 0.477341 0.597185 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5731(5) 0.3672(7) 0.4267(4) 0.024(2) Uani 1 1 d D . . . .
H5A H 0.578247 0.324968 0.403410 0.029 Uiso 1 1 calc R U . . .
H5B H 0.549262 0.333392 0.446140 0.029 Uiso 1 1 calc R U . . .
C94 C 0.2441(3) 0.5600(5) 0.7115(2) 0.0212(10) Uani 1 1 d G . . . .
H94 H 0.209795 0.522087 0.711854 0.025 Uiso 1 1 calc R U . . .
C95 C 0.3019(3) 0.5290(4) 0.7042(2) 0.0212(10) Uani 1 1 d G . . . .
H95 H 0.313158 0.466735 0.698844 0.025 Uiso 1 1 calc R U . . .
C96 C 0.3401(3) 0.6075(5) 0.7063(2) 0.0212(10) Uani 1 1 d G . . . .
H96 H 0.381330 0.606908 0.702645 0.025 Uiso 1 1 calc R U . . .
C92 C 0.3058(3) 0.6870(4) 0.7149(2) 0.0212(10) Uani 1 1 d G . . . .
H92 H 0.320099 0.748892 0.718004 0.025 Uiso 1 1 calc R U . . .
C93 C 0.2465(3) 0.6576(5) 0.7181(2) 0.0212(10) Uani 1 1 d G . . . .
H93 H 0.214085 0.696470 0.723695 0.025 Uiso 1 1 calc R U . . .
F1T F 0.3039(6) 0.1327(9) 0.7311(4) 0.163(4) Uani 1 1 d D . . . .
O2T O 0.4086(6) 0.3230(7) 0.7108(4) 0.089(2) Uani 1 1 d D . . . .
F3T F 0.2972(6) 0.2648(10) 0.7617(4) 0.163(4) Uani 1 1 d D . . . .
C1M C 0.4566(9) 0.4586(15) 0.7857(6) 0.110(3) Uani 1 1 d . . . . .
H1MA H 0.416970 0.477697 0.775283 0.165 Uiso 1 1 calc R U . . .
H1MB H 0.479155 0.513578 0.795245 0.165 Uiso 1 1 calc R U . . .
H1MC H 0.453455 0.415167 0.808471 0.165 Uiso 1 1 calc R U . . .
O2MB O 0.4015(8) 0.1259(18) 0.6071(8) 0.074(6) Uani 0.496(14) 1 d D U P B 2
H2MB H 0.387562 0.125509 0.630190 0.111 Uiso 0.496(14) 1 calc R U P B 2
O6TA O 0.5680(9) 0.2009(13) 0.3356(6) 0.0601(17) Uani 0.415(13) 1 d D . P A 1
O2MA O 0.4326(8) 0.0388(15) 0.5823(5) 0.074(6) Uani 0.504(14) 1 d D U P B 1
H2ME H 0.399604 0.031470 0.592104 0.112 Uiso 0.504(14) 1 calc DR U P B 1
C2TA C 0.621(3) 0.204(4) 0.2675(16) 0.093(7) Uani 0.415(13) 1 d . . P A 1
F5TA F 0.5827(14) 0.135(2) 0.2529(9) 0.115(5) Uani 0.415(13) 1 d . . P A 1
F6TA F 0.6785(14) 0.1489(19) 0.2855(9) 0.115(5) Uani 0.415(13) 1 d . . P A 1
F4TA F 0.6344(16) 0.273(2) 0.2337(10) 0.115(5) Uani 0.415(13) 1 d . . P A 1
F4TB F 0.6460(7) 0.3099(12) 0.2401(5) 0.077(3) Uani 0.585(13) 1 d . . P A 2
F6TB F 0.6708(6) 0.1720(12) 0.2574(4) 0.077(3) Uani 0.585(13) 1 d . . P A 2
C2MA C 0.4608(15) 0.115(2) 0.6002(9) 0.074(6) Uani 0.504(14) 1 d D U P B 1
H2MF H 0.469391 0.160671 0.579112 0.112 Uiso 0.504(14) 1 calc R U P B 1
H2MG H 0.497784 0.095620 0.614777 0.112 Uiso 0.504(14) 1 calc R U P B 1
H2MH H 0.435064 0.144148 0.619551 0.112 Uiso 0.504(14) 1 calc R U P B 1
F5TB F 0.5771(7) 0.1886(14) 0.2363(5) 0.077(3) Uani 0.585(13) 1 d . . P A 2
C2TB C 0.6260(14) 0.226(2) 0.2595(9) 0.059(5) Uani 0.585(13) 1 d . . P A 2
O6TB O 0.5593(8) 0.1926(11) 0.3160(5) 0.0601(17) Uani 0.585(13) 1 d D . P A 2
O5TB O 0.5591(8) 0.3484(11) 0.2895(5) 0.0601(17) Uani 0.585(13) 1 d . . P A 2
O1M O 0.4860(5) 0.4146(9) 0.7542(4) 0.110(3) Uani 1 1 d D . . . .
H1M H 0.461054 0.397919 0.735591 0.165 Uiso 1 1 calc DR U . . .
O1W O 0.4972(6) 0.5836(9) 0.7098(4) 0.091(3) Uani 1 1 d G U . . .
H1WA H 0.486260 0.550655 0.730388 0.136 Uiso 1 1 d DG U . . .
H1WB H 0.530100 0.609392 0.718937 0.136 Uiso 1 1 d G U . . .
O6M O 0.6411(9) 0.1436(17) 0.4025(7) 0.104(9) Uani 0.590(4) 1 d D . P C 1
H6M H 0.624603 0.132508 0.379305 0.157 Uiso 0.590(4) 1 calc DR U P C 1
C6M C 0.7016(10) 0.121(2) 0.4026(9) 0.067(8) Uani 0.590(4) 1 d D . P C 1
H6MA H 0.713386 0.117345 0.374468 0.101 Uiso 0.590(4) 1 calc R U P C 1
H6MB H 0.708432 0.060258 0.415945 0.101 Uiso 0.590(4) 1 calc R U P C 1
H6MC H 0.725030 0.168499 0.417531 0.101 Uiso 0.590(4) 1 calc R U P C 1
C3MA C 0.2702(12) 0.130(3) 0.6036(12) 0.066(6) Uani 0.504(14) 1 d D U P B 1
H3MA H 0.258016 0.194902 0.605141 0.099 Uiso 0.504(14) 1 calc R U P B 1
H3MB H 0.258871 0.096403 0.627909 0.099 Uiso 0.504(14) 1 calc R U P B 1
H3MC H 0.250859 0.100883 0.579170 0.099 Uiso 0.504(14) 1 calc R U P B 1
O3MA O 0.3308(10) 0.1251(16) 0.6015(6) 0.066(6) Uani 0.504(14) 1 d D U P B 1
H3MD H 0.347005 0.121702 0.625172 0.099 Uiso 0.504(14) 1 calc R U P B 1
O3MB O 0.2892(6) 0.0579(9) 0.5909(4) 0.041(3) Uani 0.496(14) 1 d D U P B 2
H3ME H 0.324843 0.057482 0.599623 0.061 Uiso 0.496(14) 1 calc R U P B 2
C3MB C 0.2606(12) 0.128(2) 0.6090(11) 0.041(3) Uani 0.496(14) 1 d D . P B 2
H3MF H 0.221108 0.135961 0.595429 0.061 Uiso 0.496(14) 1 calc R U P B 2
H3MG H 0.283074 0.185925 0.606916 0.061 Uiso 0.496(14) 1 calc R U P B 2
H3MH H 0.256886 0.113092 0.637881 0.061 Uiso 0.496(14) 1 calc R U P B 2
C2MB C 0.4625(9) 0.118(3) 0.6117(10) 0.074(6) Uani 0.496(14) 1 d D . P B 2
H2MA H 0.478542 0.114021 0.584729 0.111 Uiso 0.496(14) 1 calc R U P B 2
H2MC H 0.473029 0.061230 0.627218 0.111 Uiso 0.496(14) 1 calc R U P B 2
H2MD H 0.479086 0.172153 0.626316 0.111 Uiso 0.496(14) 1 calc R U P B 2
O5M O 0.5530(15) 0.1383(19) 0.4018(9) 0.064(8) Uani 0.315(4) 1 d D . P D 2
H5M H 0.553217 0.156732 0.377574 0.096 Uiso 0.315(4) 1 calc DR U P D 2
C5M C 0.5039(18) 0.083(3) 0.4063(13) 0.064(8) Uani 0.315(4) 1 d D . P D 2
H5MA H 0.486384 0.099165 0.431897 0.096 Uiso 0.315(4) 1 calc R U P D 2
H5MB H 0.515466 0.017781 0.406655 0.096 Uiso 0.315(4) 1 calc R U P D 2
H5MC H 0.474791 0.094566 0.383343 0.096 Uiso 0.315(4) 1 calc R U P D 2
C4M C 0.4814(12) -0.018(2) 0.4882(7) 0.095(5) Uani 0.596(4) 1 d D . P E 1
H4MA H 0.496491 -0.062649 0.468794 0.143 Uiso 0.596(4) 1 calc R U P E 1
H4MB H 0.505290 0.038838 0.488320 0.143 Uiso 0.596(4) 1 calc R U P E 1
H4MC H 0.440177 -0.002963 0.479972 0.143 Uiso 0.596(4) 1 calc R U P E 1
O4M O 0.4847(8) -0.0568(13) 0.5270(7) 0.095(5) Uani 0.596(4) 1 d D . P E 1
H4M H 0.489480 -0.014386 0.544485 0.143 Uiso 0.596(4) 1 calc DR U P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.327(3) . ?
Ru1 P3 2.386(3) . ?
Ru1 P2 2.348(4) . ?
Ru1 C47 2.229(9) . ?
Ru1 C48 2.201(9) . ?
Ru1 C44 2.190(8) . ?
Ru1 C45 2.212(9) . ?
Ru1 C46 2.236(9) . ?
Ru2 P6 2.344(3) . ?
Ru2 P4 2.309(4) . ?
Ru2 P5 2.395(3) . ?
Ru2 C94 2.204(7) . ?
Ru2 C95 2.229(7) . ?
Ru2 C96 2.279(7) . ?
Ru2 C92 2.286(7) . ?
Ru2 C93 2.240(7) . ?
Cu2 Cl1 2.502(3) . ?
Cu2 Cl3 2.262(4) . ?
Cu2 O1 1.957(11) . ?
Cu2 N4 2.118(11) . ?
Cu2 N5 2.069(11) . ?
Cu1 Cl1 2.503(3) . ?
Cu1 Cl2 2.279(3) . ?
Cu1 O1 1.934(11) . ?
Cu1 N2 2.090(11) . ?
Cu1 N1 2.180(11) . ?
P1 C1 1.838(12) . ?
P1 C3 1.827(13) . ?
P1 C2 1.817(11) . ?
P3 C38 1.839(6) . ?
P3 C32 1.828(7) . ?
P3 C26 1.864(6) . ?
P6 C80 1.860(6) . ?
P6 C74 1.863(6) . ?
P6 C86 1.857(6) . ?
P2 C14 1.854(6) . ?
P2 C20 1.869(7) . ?
P2 C8 1.838(6) . ?
P4 C50 1.913(12) . ?
P4 C49 1.835(12) . ?
P4 C51 1.864(11) . ?
P5 C68 1.857(6) . ?
P5 C62 1.877(6) . ?
P5 C56 1.897(7) . ?
S1T O1T 1.476(11) . ?
S1T O3T 1.335(13) . ?
S1T C1T 1.820(12) . ?
S1T O2T 1.343(12) . ?
S2T O4T 1.342(12) . ?
S2T O5TA 1.65(2) . ?
S2T O6TA 1.52(2) . ?
S2T C2TA 1.73(5) . ?
S2T C2TB 1.86(3) . ?
S2T O6TB 1.439(16) . ?
S2T O5TB 1.555(18) . ?
O1 C97 1.447(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C41 C40 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
N4 C52 1.485(15) . ?
N4 C49 1.496(15) . ?
N4 C54 1.547(15) . ?
N5 C50 1.439(15) . ?
N5 C53 1.574(16) . ?
N5 C55 1.426(15) . ?
N6 C53 1.424(14) . ?
N6 C52 1.404(13) . ?
N6 C51 1.482(12) . ?
N3 C3 1.459(11) . ?
N3 C4 1.476(10) . ?
N3 C5 1.465(11) . ?
N2 C2 1.565(14) . ?
N2 C7 1.568(15) . ?
N2 C5 1.435(15) . ?
C19 H19 0.9500 . ?
C19 C14 1.3900 . ?
C19 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
N1 C1 1.480(14) . ?
N1 C6 1.412(14) . ?
N1 C4 1.493(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C72 C73 1.3900 . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 C73 1.3900 . ?
C73 H73 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C21 C20 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C20 1.3900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C47 H47 0.9500 . ?
C47 C48 1.4200 . ?
C47 C46 1.4200 . ?
C48 H48 0.9500 . ?
C48 C44 1.4200 . ?
C44 H44 0.9500 . ?
C44 C45 1.4200 . ?
C45 H45 0.9500 . ?
C45 C46 1.4200 . ?
C46 H46 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C67 C62 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C60 C59 1.3900 . ?
C61 H61 0.9500 . ?
C61 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C85 H85 0.9500 . ?
C85 C84 1.3900 . ?
C85 C80 1.3900 . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C8 C13 1.3900 . ?
C8 C9 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C32 C37 1.3900 . ?
C32 C33 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
F2T C1T 1.321(12) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1T F1T 1.373(12) . ?
C1T F3T 1.303(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C88 C87 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 H87 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C94 H94 0.9500 . ?
C94 C95 1.4200 . ?
C94 C93 1.4200 . ?
C95 H95 0.9500 . ?
C95 C96 1.4200 . ?
C96 H96 0.9500 . ?
C96 C92 1.4200 . ?
C92 H92 0.9500 . ?
C92 C93 1.4200 . ?
C93 H93 0.9500 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C1M O1M 1.42(2) . ?
O2MB H2MB 0.8400 . ?
O2MB C2MB 1.386(14) . ?
O2MA H2ME 0.8400 . ?
O2MA C2MA 1.385(14) . ?
C2TA F5TA 1.37(6) . ?
C2TA F6TA 1.61(7) . ?
C2TA F4TA 1.53(6) . ?
F4TB C2TB 1.45(3) . ?
F6TB C2TB 1.28(4) . ?
C2MA H2MF 0.9800 . ?
C2MA H2MG 0.9800 . ?
C2MA H2MH 0.9800 . ?
F5TB C2TB 1.41(3) . ?
O1M H1M 0.8400 . ?
O1W H1WA 0.8727 . ?
O1W H1WB 0.8691 . ?
O6M H6M 0.8400 . ?
O6M C6M 1.411(12) . ?
C6M H6MA 0.9800 . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?
C3MA H3MA 0.9800 . ?
C3MA H3MB 0.9800 . ?
C3MA H3MC 0.9800 . ?
C3MA O3MA 1.379(14) . ?
O3MA H3MD 0.8400 . ?
O3MB H3ME 0.8400 . ?
O3MB C3MB 1.357(14) . ?
C3MB H3MF 0.9800 . ?
C3MB H3MG 0.9800 . ?
C3MB H3MH 0.9800 . ?
C2MB H2MA 0.9800 . ?
C2MB H2MC 0.9800 . ?
C2MB H2MD 0.9800 . ?
O5M H5M 0.8400 . ?
O5M C5M 1.381(14) . ?
C5M H5MA 0.9800 . ?
C5M H5MB 0.9800 . ?
C5M H5MC 0.9800 . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C4M O4M 1.389(13) . ?
O4M H4M 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P3 97.54(11) . . ?
P1 Ru1 P2 97.47(12) . . ?
P2 Ru1 P3 101.24(12) . . ?
C47 Ru1 P1 121.6(3) . . ?
C47 Ru1 P3 139.5(3) . . ?
C47 Ru1 P2 84.8(2) . . ?
C47 Ru1 C46 37.10(13) . . ?
C48 Ru1 P1 154.0(2) . . ?
C48 Ru1 P3 102.2(3) . . ?
C48 Ru1 P2 95.1(2) . . ?
C48 Ru1 C47 37.39(14) . . ?
C48 Ru1 C45 62.76(16) . . ?
C48 Ru1 C46 62.38(17) . . ?
C44 Ru1 P1 129.2(3) . . ?
C44 Ru1 P3 85.5(2) . . ?
C44 Ru1 P2 131.8(3) . . ?
C44 Ru1 C47 62.65(16) . . ?
C44 Ru1 C48 37.74(13) . . ?
C44 Ru1 C45 37.63(13) . . ?
C44 Ru1 C46 62.54(16) . . ?
C45 Ru1 P1 95.3(2) . . ?
C45 Ru1 P3 107.4(2) . . ?
C45 Ru1 P2 146.6(2) . . ?
C45 Ru1 C47 62.32(16) . . ?
C45 Ru1 C46 37.23(13) . . ?
C46 Ru1 P1 91.8(2) . . ?
C46 Ru1 P3 144.4(2) . . ?
C46 Ru1 P2 111.5(3) . . ?
P6 Ru2 P5 101.97(11) . . ?
P4 Ru2 P6 97.60(12) . . ?
P4 Ru2 P5 97.83(12) . . ?
C94 Ru2 P6 83.74(18) . . ?
C94 Ru2 P4 121.1(2) . . ?
C94 Ru2 P5 139.8(2) . . ?
C94 Ru2 C95 37.37(11) . . ?
C94 Ru2 C96 61.63(13) . . ?
C94 Ru2 C92 61.53(13) . . ?
C94 Ru2 C93 37.27(11) . . ?
C95 Ru2 P6 110.8(2) . . ?
C95 Ru2 P4 91.37(19) . . ?
C95 Ru2 P5 144.4(2) . . ?
C95 Ru2 C96 36.70(11) . . ?
C95 Ru2 C92 61.17(13) . . ?
C95 Ru2 C93 61.89(14) . . ?
C96 Ru2 P6 144.98(19) . . ?
C96 Ru2 P4 96.13(19) . . ?
C96 Ru2 P5 107.9(2) . . ?
C96 Ru2 C92 36.24(10) . . ?
C92 Ru2 P6 130.9(2) . . ?
C92 Ru2 P4 129.2(2) . . ?
C92 Ru2 P5 87.05(19) . . ?
C93 Ru2 P6 95.0(2) . . ?
C93 Ru2 P4 153.09(19) . . ?
C93 Ru2 P5 102.7(2) . . ?
C93 Ru2 C96 61.11(13) . . ?
C93 Ru2 C92 36.56(10) . . ?
Cl3 Cu2 Cl1 132.22(15) . . ?
O1 Cu2 Cl1 77.7(2) . . ?
O1 Cu2 Cl3 91.3(3) . . ?
O1 Cu2 N4 98.5(4) . . ?
O1 Cu2 N5 170.5(4) . . ?
N4 Cu2 Cl1 96.4(3) . . ?
N4 Cu2 Cl3 131.3(3) . . ?
N5 Cu2 Cl1 94.7(3) . . ?
N5 Cu2 Cl3 89.7(3) . . ?
N5 Cu2 N4 87.9(4) . . ?
Cl2 Cu1 Cl1 131.15(15) . . ?
O1 Cu1 Cl1 78.1(2) . . ?
O1 Cu1 Cl2 93.7(3) . . ?
O1 Cu1 N2 173.3(4) . . ?
O1 Cu1 N1 94.6(4) . . ?
N2 Cu1 Cl1 95.3(3) . . ?
N2 Cu1 Cl2 91.1(3) . . ?
N2 Cu1 N1 85.4(4) . . ?
N1 Cu1 Cl1 95.4(3) . . ?
N1 Cu1 Cl2 133.4(3) . . ?
Cu2 Cl1 Cu1 84.48(5) . . ?
C1 P1 Ru1 119.9(4) . . ?
C3 P1 Ru1 123.5(4) . . ?
C3 P1 C1 96.7(5) . . ?
C2 P1 Ru1 111.7(4) . . ?
C2 P1 C1 106.5(6) . . ?
C2 P1 C3 94.7(5) . . ?
C38 P3 Ru1 115.6(3) . . ?
C38 P3 C26 99.9(4) . . ?
C32 P3 Ru1 109.6(3) . . ?
C32 P3 C38 102.3(4) . . ?
C32 P3 C26 99.0(4) . . ?
C26 P3 Ru1 127.0(3) . . ?
C80 P6 Ru2 123.1(3) . . ?
C80 P6 C74 103.8(4) . . ?
C74 P6 Ru2 111.6(3) . . ?
C86 P6 Ru2 118.0(3) . . ?
C86 P6 C80 100.1(4) . . ?
C86 P6 C74 96.2(4) . . ?
C14 P2 Ru1 115.4(3) . . ?
C14 P2 C20 104.3(4) . . ?
C20 P2 Ru1 109.2(3) . . ?
C8 P2 Ru1 123.6(3) . . ?
C8 P2 C14 96.9(4) . . ?
C8 P2 C20 105.3(4) . . ?
C50 P4 Ru2 115.9(4) . . ?
C49 P4 Ru2 118.9(4) . . ?
C49 P4 C50 102.5(5) . . ?
C49 P4 C51 98.2(6) . . ?
C51 P4 Ru2 122.0(4) . . ?
C51 P4 C50 94.9(5) . . ?
C68 P5 Ru2 123.8(3) . . ?
C68 P5 C62 102.0(4) . . ?
C68 P5 C56 103.1(4) . . ?
C62 P5 Ru2 108.3(3) . . ?
C62 P5 C56 103.9(4) . . ?
C56 P5 Ru2 113.7(3) . . ?
O1T S1T C1T 99.4(6) . . ?
O3T S1T O1T 108.7(9) . . ?
O3T S1T C1T 109.9(8) . . ?
O3T S1T O2T 110.6(9) . . ?
O2T S1T O1T 116.0(7) . . ?
O2T S1T C1T 111.7(7) . . ?
O4T S2T O5TA 124.0(10) . . ?
O4T S2T O6TA 112.3(10) . . ?
O4T S2T C2TA 106(2) . . ?
O5TA S2T C2TA 84(2) . . ?
O6TA S2T O5TA 117.2(11) . . ?
O6TA S2T C2TA 106(2) . . ?
O6TB S2T C2TB 98.5(12) . . ?
O6TB S2T O5TB 106.6(10) . . ?
O5TB S2T C2TB 97.0(13) . . ?
Cu1 O1 Cu2 119.7(2) . . ?
C97 O1 Cu2 119.7(10) . . ?
C97 O1 Cu1 119.6(10) . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C38 C43 H43 120.0 . . ?
C43 C38 P3 117.9(4) . . ?
C39 C38 P3 122.0(4) . . ?
C39 C38 C43 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C52 N4 Cu2 114.1(7) . . ?
C52 N4 C49 108.5(9) . . ?
C52 N4 C54 107.9(9) . . ?
C49 N4 Cu2 107.7(7) . . ?
C49 N4 C54 107.3(9) . . ?
C54 N4 Cu2 111.1(8) . . ?
C50 N5 Cu2 111.0(8) . . ?
C50 N5 C53 109.0(10) . . ?
C53 N5 Cu2 111.7(7) . . ?
C55 N5 Cu2 109.9(8) . . ?
C55 N5 C50 107.6(10) . . ?
C55 N5 C53 107.5(10) . . ?
C53 N6 C51 116.5(10) . . ?
C52 N6 C53 119.4(10) . . ?
C52 N6 C51 113.4(10) . . ?
C3 N3 C4 114.1(9) . . ?
C3 N3 C5 108.6(9) . . ?
C5 N3 C4 112.6(9) . . ?
C2 N2 Cu1 110.9(7) . . ?
C2 N2 C7 107.5(9) . . ?
C7 N2 Cu1 108.6(7) . . ?
C5 N2 Cu1 114.0(8) . . ?
C5 N2 C2 110.9(9) . . ?
C5 N2 C7 104.4(9) . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C14 P2 117.0(4) . . ?
C15 C14 P2 122.7(4) . . ?
C15 C14 C19 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C1 N1 Cu1 106.0(7) . . ?
C1 N1 C4 112.4(9) . . ?
C6 N1 Cu1 110.4(7) . . ?
C6 N1 C1 109.3(9) . . ?
C6 N1 C4 106.5(8) . . ?
C4 N1 Cu1 112.2(7) . . ?
P1 C1 H1A 107.7 . . ?
P1 C1 H1B 107.7 . . ?
N1 C1 P1 118.4(8) . . ?
N1 C1 H1A 107.7 . . ?
N1 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
P4 C50 H50A 107.8 . . ?
P4 C50 H50B 107.8 . . ?
N5 C50 P4 118.2(9) . . ?
N5 C50 H50A 107.8 . . ?
N5 C50 H50B 107.8 . . ?
H50A C50 H50B 107.1 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 P5 121.6(4) . . ?
C73 C68 P5 118.4(4) . . ?
C73 C68 C69 120.0 . . ?
C72 C73 H73 120.0 . . ?
C68 C73 C72 120.0 . . ?
C68 C73 H73 120.0 . . ?
N5 C53 H53A 109.5 . . ?
N5 C53 H53B 109.5 . . ?
N6 C53 N5 110.7(10) . . ?
N6 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C20 C25 C24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C21 C20 P2 115.8(4) . . ?
C25 C20 P2 124.2(4) . . ?
C25 C20 C21 120.0 . . ?
N4 C52 H52A 108.7 . . ?
N4 C52 H52B 108.7 . . ?
N6 C52 N4 114.3(9) . . ?
N6 C52 H52A 108.7 . . ?
N6 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
P4 C49 H49A 108.0 . . ?
P4 C49 H49B 108.0 . . ?
N4 C49 P4 117.4(9) . . ?
N4 C49 H49A 108.0 . . ?
N4 C49 H49B 108.0 . . ?
H49A C49 H49B 107.2 . . ?
Ru1 C47 H47 123.7 . . ?
C48 C47 Ru1 70.2(3) . . ?
C48 C47 H47 126.0 . . ?
C48 C47 C46 108.0 . . ?
C46 C47 Ru1 71.7(3) . . ?
C46 C47 H47 126.0 . . ?
Ru1 C48 H48 122.6 . . ?
C47 C48 Ru1 72.4(3) . . ?
C47 C48 H48 126.0 . . ?
C44 C48 Ru1 70.7(3) . . ?
C44 C48 C47 108.0 . . ?
C44 C48 H48 126.0 . . ?
Ru1 C44 H44 122.2 . . ?
C48 C44 Ru1 71.5(3) . . ?
C48 C44 H44 126.0 . . ?
C48 C44 C45 108.0 . . ?
C45 C44 Ru1 72.0(3) . . ?
C45 C44 H44 126.0 . . ?
Ru1 C45 H45 123.0 . . ?
C44 C45 Ru1 70.4(3) . . ?
C44 C45 H45 126.0 . . ?
C46 C45 Ru1 72.3(3) . . ?
C46 C45 C44 108.0 . . ?
C46 C45 H45 126.0 . . ?
Ru1 C46 H46 124.0 . . ?
C47 C46 Ru1 71.2(3) . . ?
C47 C46 H46 126.0 . . ?
C45 C46 Ru1 70.5(3) . . ?
C45 C46 C47 108.0 . . ?
C45 C46 H46 126.0 . . ?
P4 C51 H51A 110.8 . . ?
P4 C51 H51B 110.8 . . ?
N6 C51 P4 104.8(7) . . ?
N6 C51 H51A 110.8 . . ?
N6 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C62 120.0 . . ?
C62 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C67 C62 P5 117.6(4) . . ?
C63 C62 P5 122.4(4) . . ?
C63 C62 C67 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C56 C61 C60 120.0 . . ?
C56 C61 H61 120.0 . . ?
C61 C56 P5 119.9(5) . . ?
C57 C56 P5 120.1(5) . . ?
C57 C56 C61 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C80 120.0 . . ?
C80 C85 H85 120.0 . . ?
C85 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C85 C80 P6 113.0(5) . . ?
C81 C80 P6 127.0(5) . . ?
C81 C80 C85 120.0 . . ?
C13 C8 P2 120.5(5) . . ?
C13 C8 C9 120.0 . . ?
C9 C8 P2 119.5(5) . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C37 C32 P3 123.6(5) . . ?
C37 C32 C33 120.0 . . ?
C33 C32 P3 116.4(5) . . ?
C32 C37 H37 120.0 . . ?
C32 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
N5 C55 H55A 109.5 . . ?
N5 C55 H55B 109.5 . . ?
N5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C75 C74 P6 115.3(4) . . ?
C75 C74 C79 120.0 . . ?
C79 C74 P6 124.5(4) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C74 C79 H79 120.0 . . ?
C78 C79 C74 120.0 . . ?
C78 C79 H79 120.0 . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
P1 C3 H3A 108.8 . . ?
P1 C3 H3B 108.8 . . ?
N3 C3 P1 113.7(8) . . ?
N3 C3 H3A 108.8 . . ?
N3 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C27 C26 P3 123.5(4) . . ?
C27 C26 C31 120.0 . . ?
C31 C26 P3 116.3(4) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C97 H97A 109.5 . . ?
O1 C97 H97B 109.5 . . ?
O1 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
P1 C2 H2A 109.0 . . ?
P1 C2 H2B 109.0 . . ?
N2 C2 P1 112.8(8) . . ?
N2 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C4 N1 115.5(9) . . ?
N3 C4 H4A 108.4 . . ?
N3 C4 H4B 108.4 . . ?
N1 C4 H4A 108.4 . . ?
N1 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
F2T C1T S1T 113.9(10) . . ?
F2T C1T F1T 103.3(11) . . ?
F1T C1T S1T 106.2(10) . . ?
F3T C1T S1T 113.9(10) . . ?
F3T C1T F2T 111.2(11) . . ?
F3T C1T F1T 107.4(11) . . ?
C89 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C86 120.0 . . ?
C86 C91 H91 120.0 . . ?
C91 C86 P6 119.0(4) . . ?
C87 C86 P6 121.0(4) . . ?
C87 C86 C91 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87 120.0 . . ?
N3 C5 H5A 107.7 . . ?
N3 C5 H5B 107.7 . . ?
N2 C5 N3 118.4(9) . . ?
N2 C5 H5A 107.7 . . ?
N2 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
Ru2 C94 H94 120.7 . . ?
C95 C94 Ru2 72.3(3) . . ?
C95 C94 H94 126.0 . . ?
C95 C94 C93 108.0 . . ?
C93 C94 Ru2 72.7(3) . . ?
C93 C94 H94 126.0 . . ?
Ru2 C95 H95 121.8 . . ?
C94 C95 Ru2 70.4(3) . . ?
C94 C95 H95 126.0 . . ?
C94 C95 C96 108.0 . . ?
C96 C95 Ru2 73.6(3) . . ?
C96 C95 H95 126.0 . . ?
Ru2 C96 H96 123.8 . . ?
C95 C96 Ru2 69.7(3) . . ?
C95 C96 H96 126.0 . . ?
C95 C96 C92 108.0 . . ?
C92 C96 Ru2 72.1(3) . . ?
C92 C96 H96 126.0 . . ?
Ru2 C92 H92 124.0 . . ?
C96 C92 Ru2 71.6(3) . . ?
C96 C92 H92 126.0 . . ?
C96 C92 C93 108.0 . . ?
C93 C92 Ru2 69.9(3) . . ?
C93 C92 H92 126.0 . . ?
Ru2 C93 H93 122.2 . . ?
C94 C93 Ru2 70.0(3) . . ?
C94 C93 C92 108.0 . . ?
C94 C93 H93 126.0 . . ?
C92 C93 Ru2 73.5(3) . . ?
C92 C93 H93 126.0 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
C2MB O2MB H2MB 109.5 . . ?
C2MA O2MA H2ME 109.5 . . ?
F5TA C2TA S2T 117(4) . . ?
F5TA C2TA F6TA 105(4) . . ?
F5TA C2TA F4TA 111(4) . . ?
F6TA C2TA S2T 105(3) . . ?
F4TA C2TA S2T 107(3) . . ?
F4TA C2TA F6TA 112(4) . . ?
O2MA C2MA H2MF 109.5 . . ?
O2MA C2MA H2MG 109.5 . . ?
O2MA C2MA H2MH 109.5 . . ?
H2MF C2MA H2MG 109.5 . . ?
H2MF C2MA H2MH 109.5 . . ?
H2MG C2MA H2MH 109.5 . . ?
F4TB C2TB S2T 103.4(19) . . ?
F6TB C2TB S2T 124(2) . . ?
F6TB C2TB F4TB 102(2) . . ?
F6TB C2TB F5TB 110(2) . . ?
F5TB C2TB S2T 107.1(19) . . ?
F5TB C2TB F4TB 110(2) . . ?
C1M O1M H1M 109.5 . . ?
H1WA O1W H1WB 104.2 . . ?
C6M O6M H6M 109.5 . . ?
O6M C6M H6MA 109.5 . . ?
O6M C6M H6MB 109.5 . . ?
O6M C6M H6MC 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
H3MA C3MA H3MB 109.5 . . ?
H3MA C3MA H3MC 109.5 . . ?
H3MB C3MA H3MC 109.5 . . ?
O3MA C3MA H3MA 109.5 . . ?
O3MA C3MA H3MB 109.5 . . ?
O3MA C3MA H3MC 109.5 . . ?
C3MA O3MA H3MD 109.5 . . ?
C3MB O3MB H3ME 109.5 . . ?
O3MB C3MB H3MF 109.5 . . ?
O3MB C3MB H3MG 109.5 . . ?
O3MB C3MB H3MH 109.5 . . ?
H3MF C3MB H3MG 109.5 . . ?
H3MF C3MB H3MH 109.5 . . ?
H3MG C3MB H3MH 109.5 . . ?
O2MB C2MB H2MA 109.5 . . ?
O2MB C2MB H2MC 109.5 . . ?
O2MB C2MB H2MD 109.5 . . ?
H2MA C2MB H2MC 109.5 . . ?
H2MA C2MB H2MD 109.5 . . ?
H2MC C2MB H2MD 109.5 . . ?
C5M O5M H5M 109.5 . . ?
O5M C5M H5MA 109.5 . . ?
O5M C5M H5MB 109.5 . . ?
O5M C5M H5MC 109.5 . . ?
H5MA C5M H5MB 109.5 . . ?
H5MA C5M H5MC 109.5 . . ?
H5MB C5M H5MC 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
O4M C4M H4MA 109.5 . . ?
O4M C4M H4MB 109.5 . . ?
O4M C4M H4MC 109.5 . . ?
C4M O4M H4M 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2MB H2MB O1T 0.84 1.80 2.56(3) 149.1 . yes
O1M H1M O2T 0.84 1.76 2.553(17) 155.7 . yes
O1W H1WB O5TA 0.87 2.07 2.74(3) 133.5 2_565 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C1 N1 179.3(7) . . . . ?
Ru1 P1 C3 N3 -178.7(6) . . . . ?
Ru1 P1 C2 N2 -178.7(7) . . . . ?
Ru1 P3 C38 C43 62.6(5) . . . . ?
Ru1 P3 C38 C39 -113.6(5) . . . . ?
Ru1 P3 C32 C37 -134.0(4) . . . . ?
Ru1 P3 C32 C33 46.1(5) . . . . ?
Ru1 P3 C26 C27 -117.9(4) . . . . ?
Ru1 P3 C26 C31 57.4(5) . . . . ?
Ru1 P2 C14 C19 -169.6(3) . . . . ?
Ru1 P2 C14 C15 17.1(6) . . . . ?
Ru1 P2 C20 C21 -108.5(4) . . . . ?
Ru1 P2 C20 C25 70.2(5) . . . . ?
Ru1 P2 C8 C13 -105.1(5) . . . . ?
Ru1 P2 C8 C9 72.4(5) . . . . ?
Ru1 C47 C48 C44 -62.1(3) . . . . ?
Ru1 C47 C46 C45 61.2(3) . . . . ?
Ru1 C48 C44 C45 -63.2(3) . . . . ?
Ru1 C44 C45 C46 -62.9(3) . . . . ?
Ru1 C45 C46 C47 -61.6(3) . . . . ?
Ru2 P6 C80 C85 73.6(5) . . . . ?
Ru2 P6 C80 C81 -105.7(6) . . . . ?
Ru2 P6 C74 C75 68.8(5) . . . . ?
Ru2 P6 C74 C79 -106.5(5) . . . . ?
Ru2 P6 C86 C91 11.2(6) . . . . ?
Ru2 P6 C86 C87 -170.0(3) . . . . ?
Ru2 P4 C49 N4 178.9(7) . . . . ?
Ru2 P4 C51 N6 -177.6(6) . . . . ?
Ru2 P5 C68 C69 56.7(6) . . . . ?
Ru2 P5 C68 C73 -120.8(4) . . . . ?
Ru2 P5 C62 C67 46.8(5) . . . . ?
Ru2 P5 C62 C63 -134.3(4) . . . . ?
Ru2 P5 C56 C61 61.6(5) . . . . ?
Ru2 P5 C56 C57 -116.8(4) . . . . ?
Ru2 C94 C95 C96 64.5(3) . . . . ?
Ru2 C94 C93 C92 -64.1(3) . . . . ?
Ru2 C95 C96 C92 62.3(3) . . . . ?
Ru2 C96 C92 C93 60.8(3) . . . . ?
Ru2 C92 C93 C94 61.9(3) . . . . ?
Cu2 N4 C52 N6 59.2(11) . . . . ?
Cu2 N4 C49 P4 -72.8(9) . . . . ?
Cu2 N5 C50 P4 68.4(10) . . . . ?
Cu2 N5 C53 N6 -65.3(11) . . . . ?
Cu1 N2 C2 P1 71.2(9) . . . . ?
Cu1 N2 C5 N3 -66.8(12) . . . . ?
Cu1 N1 C1 P1 -71.7(8) . . . . ?
Cu1 N1 C4 N3 64.6(11) . . . . ?
P3 C38 C39 C40 176.0(6) . . . . ?
P3 C32 C37 C36 -179.9(7) . . . . ?
P3 C32 C33 C34 179.9(6) . . . . ?
P3 C26 C27 C28 175.2(6) . . . . ?
P3 C26 C31 C30 -175.5(6) . . . . ?
P6 C74 C75 C76 -175.5(6) . . . . ?
P6 C74 C79 C78 175.1(7) . . . . ?
P6 C86 C87 C88 -178.8(6) . . . . ?
P2 C14 C15 C16 173.1(6) . . . . ?
P2 C8 C13 C12 177.4(6) . . . . ?
P2 C8 C9 C10 -177.5(6) . . . . ?
P5 C68 C73 C72 177.5(6) . . . . ?
P5 C56 C57 C58 178.4(7) . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C42 C43 C38 P3 -176.2(6) . . . . ?
C42 C43 C38 C39 0.0 . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C38 P3 C32 C37 -10.9(6) . . . . ?
C38 P3 C32 C33 169.2(5) . . . . ?
C38 P3 C26 C27 109.3(5) . . . . ?
C38 P3 C26 C31 -75.4(5) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C14 P2 C20 C21 15.4(5) . . . . ?
C14 P2 C20 C25 -165.9(5) . . . . ?
C14 P2 C8 C13 128.1(5) . . . . ?
C14 P2 C8 C9 -54.5(6) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C18 C19 C14 P2 -173.5(6) . . . . ?
C18 C19 C14 C15 0.0 . . . . ?
C1 P1 C3 N3 48.5(9) . . . . ?
C1 P1 C2 N2 -46.2(9) . . . . ?
C1 N1 C4 N3 -54.7(13) . . . . ?
C50 P4 C49 N4 49.5(10) . . . . ?
C50 P4 C51 N6 -52.7(9) . . . . ?
C50 N5 C53 N6 57.7(13) . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
C70 C69 C68 P5 -177.4(6) . . . . ?
C70 C69 C68 C73 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C68 P5 C62 C67 -85.2(5) . . . . ?
C68 P5 C62 C63 93.7(5) . . . . ?
C68 P5 C56 C61 -162.0(5) . . . . ?
C68 P5 C56 C57 19.6(6) . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C53 N5 C50 P4 -55.1(12) . . . . ?
C53 N6 C52 N4 -66.2(13) . . . . ?
C53 N6 C51 P4 74.0(11) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C20 P2 178.7(6) . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C24 C25 C20 P2 -178.6(6) . . . . ?
C24 C25 C20 C21 0.0 . . . . ?
C20 P2 C14 C19 70.7(5) . . . . ?
C20 P2 C14 C15 -102.6(5) . . . . ?
C20 P2 C8 C13 21.2(6) . . . . ?
C20 P2 C8 C9 -161.4(5) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C52 N4 C49 P4 51.3(12) . . . . ?
C52 N6 C53 N5 68.6(13) . . . . ?
C52 N6 C51 P4 -70.3(11) . . . . ?
C49 P4 C51 N6 50.7(9) . . . . ?
C49 N4 C52 N6 -60.9(13) . . . . ?
C47 C48 C44 Ru1 63.2(3) . . . . ?
C47 C48 C44 C45 0.0 . . . . ?
C48 C47 C46 Ru1 -61.2(3) . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C44 C45 Ru1 62.9(3) . . . . ?
C48 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 Ru1 61.6(3) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C46 C47 C48 Ru1 62.1(3) . . . . ?
C46 C47 C48 C44 0.0 . . . . ?
C51 P4 C49 N4 -47.4(10) . . . . ?
C51 N6 C53 N5 -73.4(13) . . . . ?
C51 N6 C52 N4 76.9(12) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C67 C62 P5 178.9(6) . . . . ?
C66 C67 C62 C63 0.0 . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C64 C63 C62 P5 -178.9(7) . . . . ?
C64 C63 C62 C67 0.0 . . . . ?
C62 P5 C68 C69 178.5(5) . . . . ?
C62 P5 C68 C73 1.1(5) . . . . ?
C62 P5 C56 C61 -55.9(6) . . . . ?
C62 P5 C56 C57 125.7(5) . . . . ?
C62 C67 C66 C65 0.0 . . . . ?
C60 C61 C56 P5 -178.4(7) . . . . ?
C60 C61 C56 C57 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C56 P5 C68 C69 -73.9(6) . . . . ?
C56 P5 C68 C73 108.6(5) . . . . ?
C56 P5 C62 C67 167.9(5) . . . . ?
C56 P5 C62 C63 -13.2(6) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C85 C84 C83 C82 0.0 . . . . ?
C84 C85 C80 P6 -179.4(6) . . . . ?
C84 C85 C80 C81 0.0 . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C82 C81 C80 P6 179.3(7) . . . . ?
C82 C81 C80 C85 0.0 . . . . ?
C80 P6 C74 C75 -65.7(5) . . . . ?
C80 P6 C74 C79 119.0(6) . . . . ?
C80 P6 C86 C91 147.5(5) . . . . ?
C80 P6 C86 C87 -33.8(5) . . . . ?
C80 C85 C84 C83 0.0 . . . . ?
O4T S2T C2TA F5TA 158(4) . . . . ?
O4T S2T C2TA F6TA 43(3) . . . . ?
O4T S2T C2TA F4TA -77(4) . . . . ?
C8 P2 C14 C19 -37.1(5) . . . . ?
C8 P2 C14 C15 149.6(5) . . . . ?
C8 P2 C20 C21 116.9(5) . . . . ?
C8 P2 C20 C25 -64.4(6) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
O1T S1T C1T F2T 71.5(13) . . . . ?
O1T S1T C1T F1T -41.6(11) . . . . ?
O1T S1T C1T F3T -159.6(12) . . . . ?
C32 P3 C38 C43 -56.4(5) . . . . ?
C32 P3 C38 C39 127.4(5) . . . . ?
C32 P3 C26 C27 5.0(5) . . . . ?
C32 P3 C26 C31 -179.6(4) . . . . ?
C32 C37 C36 C35 0.0 . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C55 N5 C50 P4 -171.4(9) . . . . ?
C55 N5 C53 N6 174.0(10) . . . . ?
C74 P6 C80 C85 -158.6(4) . . . . ?
C74 P6 C80 C81 22.0(6) . . . . ?
C74 P6 C86 C91 -107.3(5) . . . . ?
C74 P6 C86 C87 71.4(5) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C74 C79 C78 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C74 0.0 . . . . ?
C79 C74 C75 C76 0.0 . . . . ?
O3T S1T C1T F2T -174.6(12) . . . . ?
O3T S1T C1T F1T 72.3(13) . . . . ?
O3T S1T C1T F3T -45.7(14) . . . . ?
C54 N4 C52 N6 -176.8(10) . . . . ?
C54 N4 C49 P4 167.5(8) . . . . ?
C3 P1 C1 N1 -45.5(9) . . . . ?
C3 P1 C2 N2 52.3(9) . . . . ?
C3 N3 C4 N1 61.9(13) . . . . ?
C3 N3 C5 N2 -63.7(13) . . . . ?
C26 P3 C38 C43 -158.0(5) . . . . ?
C26 P3 C38 C39 25.9(6) . . . . ?
C26 P3 C32 C37 91.3(6) . . . . ?
C26 P3 C32 C33 -88.6(5) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C6 N1 C1 P1 169.3(8) . . . . ?
C6 N1 C4 N3 -174.4(10) . . . . ?
C2 P1 C1 N1 51.4(9) . . . . ?
C2 P1 C3 N3 -58.7(9) . . . . ?
C2 N2 C5 N3 59.3(13) . . . . ?
C7 N2 C2 P1 -170.1(8) . . . . ?
C7 N2 C5 N3 174.8(10) . . . . ?
C4 N3 C3 P1 -61.4(11) . . . . ?
C4 N3 C5 N2 63.6(13) . . . . ?
C4 N1 C1 P1 51.2(12) . . . . ?
O5TA S2T C2TA F5TA -78(4) . . . . ?
O5TA S2T C2TA F6TA 167(3) . . . . ?
O5TA S2T C2TA F4TA 47(4) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
C89 C90 C91 C86 0.0 . . . . ?
C90 C91 C86 P6 178.8(6) . . . . ?
C90 C91 C86 C87 0.0 . . . . ?
C91 C86 C87 C88 0.0 . . . . ?
C86 P6 C80 C85 -59.6(5) . . . . ?
C86 P6 C80 C81 121.0(6) . . . . ?
C86 P6 C74 C75 -167.7(5) . . . . ?
C86 P6 C74 C79 17.0(6) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C5 N3 C3 P1 65.2(10) . . . . ?
C5 N3 C4 N1 -62.5(13) . . . . ?
C5 N2 C2 P1 -56.5(11) . . . . ?
C94 C95 C96 Ru2 -62.3(3) . . . . ?
C94 C95 C96 C92 0.0 . . . . ?
C95 C94 C93 Ru2 64.1(3) . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C95 C96 C92 Ru2 -60.8(3) . . . . ?
C95 C96 C92 C93 0.0 . . . . ?
C96 C92 C93 Ru2 -61.9(3) . . . . ?
C96 C92 C93 C94 0.0 . . . . ?
C93 C94 C95 Ru2 -64.5(3) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
O2T S1T C1T F2T -51.4(13) . . . . ?
O2T S1T C1T F1T -164.5(10) . . . . ?
O2T S1T C1T F3T 77.5(13) . . . . ?
O6TA S2T C2TA F5TA 38(5) . . . . ?
O6TA S2T C2TA F6TA -77(3) . . . . ?
O6TA S2T C2TA F4TA 163(3) . . . . ?
O6TB S2T C2TB F4TB 157.3(17) . . . . ?
O6TB S2T C2TB F6TB -88(3) . . . . ?
O6TB S2T C2TB F5TB 42(2) . . . . ?
O5TB S2T C2TB F4TB 49.4(19) . . . . ?
O5TB S2T C2TB F6TB 164(2) . . . . ?
O5TB S2T C2TB F5TB -66(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(3)
2 0.52(3)

