# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_508_ALM_MC3_mF
_database_code_depnum_ccdc_archive 'CCDC 1985319'
loop_
_audit_author_name
_audit_author_address
'Ana-Maria Krause'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-02-20 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_508_ALM_MC3_mF      
;
PROBLEM: D-H Without Acceptor      >O42    -- >H42A   ...     Please Check 
RESPONSE: After refining the macrocyclic structure as a two-component twin,
we located diffuse electron density inside its macrocyclic cavity originating
from solvent molecules. Water molecules were assigned to the maxima of
electron density, although the origin of these Q-peaks could not be
elucidated unambiguously. However, the resulting hydrogen bonding network
is in good agreement with molecular dynamic simulations.

Remaining Q-peaks below 1 have not been assigned to water molecules 
anymore which could have been acceptor sides for H42A and H42B.

;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H48 F6 N12 O12 Ru3, 3(C H4 O), 8.666(H2 O)'
_chemical_formula_sum            'C87 H77.33 F6 N12 O23.67 Ru3'
_chemical_formula_weight         2086.81

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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   23.4927(5)
_cell_length_b                   23.4927(5)
_cell_length_c                   32.5166(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15541.8(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9694
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      72.37

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             6352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    4.194
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52149
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.562
_diffrn_reflns_theta_max         72.421
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6849
_reflns_number_gt                6705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+89.4518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6849
_refine_ls_number_parameters     452
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.32797(2) 0.36771(2) 0.42182(2) 0.01821(10) Uani 1 1 d . . . . .
F1 F 0.55165(15) 0.40471(15) 0.49148(10) 0.0384(7) Uani 1 1 d . . . . .
F2 F 0.81140(15) 0.92270(14) 0.34235(10) 0.0372(7) Uani 1 1 d . . . . .
O1 O 0.24406(18) 0.3663(2) 0.53419(11) 0.0334(8) Uani 1 1 d . . . . .
O2 O 0.29577(16) 0.40323(16) 0.47430(9) 0.0242(6) Uani 1 1 d . . . . .
O3 O 0.36469(16) 0.42324(15) 0.36492(10) 0.0252(7) Uani 1 1 d . . . . .
O4 O 0.42244(18) 0.42452(17) 0.30978(11) 0.0346(8) Uani 1 1 d . . . . .
N1 N 0.42487(18) 0.42086(18) 0.44230(12) 0.0210(7) Uani 1 1 d . . . . .
N2 N 0.67362(18) 0.90629(18) 0.39901(11) 0.0201(7) Uani 1 1 d . . . . .
N3 N 0.29796(19) 0.29518(18) 0.46050(11) 0.0214(7) Uani 1 1 d . . . . .
N4 N 0.35259(19) 0.31300(19) 0.39074(11) 0.0217(7) Uani 1 1 d . . . . .
C1 C 0.4563(2) 0.3940(2) 0.46242(14) 0.0240(9) Uani 1 1 d . . . . .
H1 H 0.4332 0.3490 0.4701 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5221(3) 0.4328(3) 0.47155(15) 0.0277(10) Uani 1 1 d . . . . .
C3 C 0.5579(2) 0.4985(2) 0.46129(14) 0.0255(9) Uani 1 1 d . . . . .
H3 H 0.6031 0.5243 0.4682 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5253(2) 0.5258(2) 0.44034(14) 0.0224(9) Uani 1 1 d . . . . .
C5 C 0.4585(2) 0.4848(2) 0.43150(14) 0.0212(9) Uani 1 1 d . . . . .
H5 H 0.4359 0.5029 0.4172 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5598(2) 0.5953(2) 0.42694(15) 0.0247(9) Uani 1 1 d . . . . .
C7 C 0.5262(2) 0.6300(2) 0.42190(16) 0.0273(10) Uani 1 1 d . . . . .
H7 H 0.4801 0.6081 0.4264 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5591(2) 0.6958(2) 0.41040(16) 0.0275(10) Uani 1 1 d . . . . .
H8 H 0.5354 0.7186 0.4075 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6269(2) 0.6275(2) 0.41906(14) 0.0247(9) Uani 1 1 d . . . . .
H9 H 0.6504 0.6045 0.4218 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7304(2) 0.9329(2) 0.37769(14) 0.0236(9) Uani 1 1 d . . . . .
H11 H 0.7538 0.9788 0.3722 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7544(2) 0.8940(2) 0.36399(15) 0.0253(9) Uani 1 1 d . . . . .
C13 C 0.7231(2) 0.8272(2) 0.37057(14) 0.0245(9) Uani 1 1 d . . . . .
H13 H 0.7407 0.8012 0.3606 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6640(2) 0.7994(2) 0.39261(14) 0.0227(9) Uani 1 1 d . . . . .
C15 C 0.6424(2) 0.8416(2) 0.40621(14) 0.0222(9) Uani 1 1 d . . . . .
H15 H 0.6027 0.8232 0.4216 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6272(2) 0.7288(2) 0.40301(14) 0.0219(9) Uani 1 1 d . . . . .
C17 C 0.6600(2) 0.6934(2) 0.40719(14) 0.0237(9) Uani 1 1 d . . . . .
H17 H 0.7058 0.7147 0.4018 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2677(2) 0.3593(3) 0.50227(14) 0.0261(10) Uani 1 1 d . . . . .
C22 C 0.2656(2) 0.2946(2) 0.49495(14) 0.0240(9) Uani 1 1 d . . . . .
C23 C 0.2358(3) 0.2387(3) 0.51879(15) 0.0298(10) Uani 1 1 d . . . . .
H23 H 0.2124 0.2374 0.5429 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2404(3) 0.1840(3) 0.50704(16) 0.0363(11) Uani 1 1 d . . . . .
H24 H 0.2196 0.1451 0.5231 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2752(3) 0.1860(3) 0.47200(17) 0.0322(11) Uani 1 1 d . . . . .
H25 H 0.2793 0.1492 0.4643 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3039(2) 0.2431(2) 0.44828(14) 0.0244(9) Uani 1 1 d . . . . .
C27 C 0.3406(3) 0.2557(2) 0.40943(14) 0.0225(9) Uani 1 1 d . . . . .
C28 C 0.3654(3) 0.2194(2) 0.39137(16) 0.0304(10) Uani 1 1 d . . . . .
H28 H 0.3585 0.1798 0.4038 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4005(3) 0.2413(3) 0.35510(17) 0.0344(12) Uani 1 1 d . . . . .
H29 H 0.4170 0.2161 0.3423 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4121(3) 0.2998(3) 0.33715(15) 0.0329(11) Uani 1 1 d . . . . .
H30 H 0.4368 0.3152 0.3125 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3866(2) 0.3353(2) 0.35613(14) 0.0252(9) Uani 1 1 d . . . . .
C32 C 0.3919(2) 0.3990(2) 0.34213(14) 0.0257(9) Uani 1 1 d . . . . .
O41 O 0.4021(3) 0.5171(3) 0.27522(16) 0.0659(14) Uani 1 1 d . . . . .
H41 H 0.4090 0.4888 0.2863 0.099 Uiso 1 1 calc R U . . .
C41 C 0.4150(6) 0.5671(5) 0.3037(4) 0.110(4) Uani 1 1 d . . . . .
H41A H 0.3843 0.5487 0.3269 0.165 Uiso 1 1 calc R U . . .
H41B H 0.4095 0.6014 0.2904 0.165 Uiso 1 1 calc R U . . .
H41C H 0.4602 0.5861 0.3139 0.165 Uiso 1 1 calc R U . . .
O48 O 0.1315(8) 0.0401(8) 0.5433(5) 0.072(5) Uiso 0.3333 1 d D . P . .
H48A H 0.125(2) 0.060(2) 0.5195(8) 0.108 Uiso 0.3333 1 d D U P . .
H48B H 0.0944(14) 0.030(3) 0.5605(9) 0.108 Uiso 0.3333 1 d D U P . .
O47 O 0.1285(8) 0.0411(8) 0.4495(5) 0.070(4) Uiso 0.3333 1 d D . P . .
H47A H 0.106(3) 0.027(3) 0.4752(7) 0.105 Uiso 0.3333 1 d D U P . .
H47B H 0.103(4) 0.0054(18) 0.4310(8) 0.105 Uiso 0.3333 1 d D U P . .
O49 O 0.3187(11) 0.6182(9) 0.4836(7) 0.074(7) Uiso 0.2222 1 d D . P A -1
H49A H 0.334(3) 0.6633(11) 0.4904(15) 0.111 Uiso 0.2222 1 d D U P B -1
H49B H 0.2860(17) 0.608(3) 0.4628(10) 0.111 Uiso 0.2222 1 d D U P C -1
O42 O 0.3295(3) 0.5414(3) 0.4135(2) 0.0443(14) Uiso 0.6667 1 d D . P D 1
H42A H 0.331(2) 0.554(2) 0.4418(6) 0.066 Uiso 0.6667 1 d D U P E 1
H42B H 0.3692(16) 0.576(2) 0.4018(10) 0.066 Uiso 0.6667 1 d D U P F 1
O46 O 0.2717(8) 0.5444(8) 0.4597(5) 0.070(4) Uiso 0.3333 1 d D . P G 2
H46 H 0.269(2) 0.528(3) 0.4871(7) 0.104 Uiso 0.3333 1 d D U P H 2
H42C H 0.3123(12) 0.550(3) 0.4491(11) 0.104 Uiso 0.3333 1 d D U P I 2
O43 O 0.4218(6) 0.6194(6) 0.6139(4) 0.046(3) Uiso 0.3333 1 d D . P J 2
H43A H 0.3962(19) 0.616(2) 0.6377(7) 0.069 Uiso 0.3333 1 d D U P K 2
H43B H 0.423(3) 0.6543(14) 0.5980(9) 0.069 Uiso 0.3333 1 d D U P L 2
O44 O 0.2161(6) 0.4671(6) 0.5261(4) 0.050(3) Uiso 0.3333 1 d D . P M 2
H44A H 0.2535(17) 0.4905(19) 0.5437(13) 0.075 Uiso 0.3333 1 d D U P N 2
H44B H 0.201(4) 0.4217(7) 0.532(3) 0.075 Uiso 0.3333 1 d D U P O 2
O45 O 0.3067(8) 0.5133(7) 0.5803(5) 0.070(4) Uiso 0.3333 1 d D . P P 2
H45A H 0.328(3) 0.5484(11) 0.5998(10) 0.105 Uiso 0.3333 1 d D U P Q 2
H45B H 0.3139(19) 0.4792(10) 0.5908(19) 0.105 Uiso 0.3333 1 d D U P R 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 1.937(4) . ?
Ru1 N3 1.944(4) . ?
Ru1 N2 2.081(4) 3_565 ?
Ru1 N1 2.084(4) . ?
Ru1 O3 2.178(3) . ?
Ru1 O2 2.194(3) . ?
F1 C2 1.340(6) . ?
F2 C12 1.356(5) . ?
O1 C21 1.227(6) . ?
O2 C21 1.283(6) . ?
O3 C32 1.283(6) . ?
O4 C32 1.246(6) . ?
N1 C5 1.348(6) . ?
N1 C1 1.354(6) . ?
N2 C15 1.337(6) . ?
N2 C11 1.349(6) . ?
N2 Ru1 2.081(4) 2_665 ?
N3 C22 1.350(6) . ?
N3 C26 1.358(6) . ?
N4 C31 1.327(6) . ?
N4 C27 1.373(6) . ?
C1 C2 1.379(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(7) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(6) . ?
C4 C6 1.481(7) . ?
C5 H5 0.9500 . ?
C6 C9 1.390(6) . ?
C6 C7 1.397(7) . ?
C7 C8 1.391(6) . ?
C7 H7 0.9500 . ?
C8 C16 1.407(6) . ?
C8 H8 0.9500 . ?
C9 C17 1.395(6) . ?
C9 H9 0.9500 . ?
C11 C12 1.366(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(7) . ?
C13 C14 1.400(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(6) . ?
C14 C16 1.477(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(7) . ?
C17 H17 0.9500 . ?
C21 C22 1.515(7) . ?
C22 C23 1.376(7) . ?
C23 C24 1.396(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.474(7) . ?
C27 C28 1.380(7) . ?
C28 C29 1.383(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.508(7) . ?
O41 C41 1.407(11) . ?
O41 H41 0.8400 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O48 H48A 0.9584(10) . ?
O48 H48B 0.9584(10) . ?
O47 H47A 0.9584(10) . ?
O47 H47B 0.9584(10) . ?
O49 H49A 0.9584(12) . ?
O49 H49B 0.9584(10) . ?
O42 H42A 0.9584(11) . ?
O42 H42B 0.9584(11) . ?
O46 H46 0.9584(10) . ?
O46 H42C 0.9584(11) . ?
O43 H43A 0.9584(10) . ?
O43 H43B 0.9584(11) . ?
O44 H44A 0.9584(11) . ?
O44 H44B 0.9584(10) . ?
O45 H45A 0.9584(12) . ?
O45 H45B 0.9584(10) . ?

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
N4 Ru1 N3 81.59(16) . . ?
N4 Ru1 N2 96.49(15) . 3_565 ?
N3 Ru1 N2 89.29(15) . 3_565 ?
N4 Ru1 N1 88.00(16) . . ?
N3 Ru1 N1 97.31(15) . . ?
N2 Ru1 N1 172.51(14) 3_565 . ?
N4 Ru1 O3 78.11(15) . . ?
N3 Ru1 O3 159.36(14) . . ?
N2 Ru1 O3 89.32(13) 3_565 . ?
N1 Ru1 O3 85.74(14) . . ?
N4 Ru1 O2 158.84(14) . . ?
N3 Ru1 O2 77.72(14) . . ?
N2 Ru1 O2 87.68(14) 3_565 . ?
N1 Ru1 O2 90.27(14) . . ?
O3 Ru1 O2 122.79(12) . . ?
C21 O2 Ru1 112.4(3) . . ?
C32 O3 Ru1 111.1(3) . . ?
C5 N1 C1 119.5(4) . . ?
C5 N1 Ru1 116.2(3) . . ?
C1 N1 Ru1 124.1(3) . . ?
C15 N2 C11 118.1(4) . . ?
C15 N2 Ru1 118.1(3) . 2_665 ?
C11 N2 Ru1 123.8(3) . 2_665 ?
C22 N3 C26 123.0(4) . . ?
C22 N3 Ru1 120.1(3) . . ?
C26 N3 Ru1 116.4(3) . . ?
C31 N4 C27 123.4(4) . . ?
C31 N4 Ru1 120.1(3) . . ?
C27 N4 Ru1 115.9(3) . . ?
N1 C1 C2 119.2(4) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
F1 C2 C1 117.7(4) . . ?
F1 C2 C3 119.4(4) . . ?
C1 C2 C3 122.9(4) . . ?
C2 C3 C4 117.6(4) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C6 121.7(4) . . ?
C5 C4 C6 120.4(4) . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C9 C6 C7 118.6(4) . . ?
C9 C6 C4 120.1(4) . . ?
C7 C6 C4 121.3(4) . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C16 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C16 C8 H8 119.9 . . ?
C6 C9 C17 120.4(4) . . ?
C6 C9 H9 119.8 . . ?
C17 C9 H9 119.8 . . ?
N2 C11 C12 120.1(4) . . ?
N2 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
F2 C12 C11 118.1(4) . . ?
F2 C12 C13 118.7(4) . . ?
C11 C12 C13 123.2(4) . . ?
C12 C13 C14 116.8(4) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
C15 C14 C13 117.4(4) . . ?
C15 C14 C16 120.6(4) . . ?
C13 C14 C16 121.9(4) . . ?
N2 C15 C14 124.4(4) . . ?
N2 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C17 C16 C8 118.0(4) . . ?
C17 C16 C14 120.3(4) . . ?
C8 C16 C14 121.6(4) . . ?
C16 C17 C9 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C9 C17 H17 119.3 . . ?
O1 C21 O2 125.2(5) . . ?
O1 C21 C22 118.6(5) . . ?
O2 C21 C22 116.2(4) . . ?
N3 C22 C23 119.5(4) . . ?
N3 C22 C21 112.6(4) . . ?
C23 C22 C21 127.9(4) . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N3 C26 C25 119.1(4) . . ?
N3 C26 C27 112.6(4) . . ?
C25 C26 C27 128.3(4) . . ?
N4 C27 C28 118.3(4) . . ?
N4 C27 C26 112.8(4) . . ?
C28 C27 C26 128.8(4) . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 118.5(5) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
N4 C31 C30 119.6(5) . . ?
N4 C31 C32 112.5(4) . . ?
C30 C31 C32 127.9(4) . . ?
O4 C32 O3 124.6(5) . . ?
O4 C32 C31 118.4(4) . . ?
O3 C32 C31 117.0(4) . . ?
C41 O41 H41 109.5 . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H48A O48 H48B 104.44(15) . . ?
H47A O47 H47B 104.44(15) . . ?
H49A O49 H49B 104.44(15) . . ?
H42A O42 H42B 104.45(15) . . ?
H46 O46 H42C 104.43(15) . . ?
H43A O43 H43B 104.44(15) . . ?
H44A O44 H44B 104.45(15) . . ?
H45A O45 H45B 104.44(15) . . ?

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
C5 N1 C1 C2 0.2(7) . . . . ?
Ru1 N1 C1 C2 174.6(3) . . . . ?
N1 C1 C2 F1 180.0(4) . . . . ?
N1 C1 C2 C3 0.4(7) . . . . ?
F1 C2 C3 C4 179.7(4) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C2 C3 C4 C6 -178.3(4) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
Ru1 N1 C5 C4 -175.3(3) . . . . ?
C3 C4 C5 N1 0.1(7) . . . . ?
C6 C4 C5 N1 178.8(4) . . . . ?
C3 C4 C6 C9 26.7(7) . . . . ?
C5 C4 C6 C9 -152.0(4) . . . . ?
C3 C4 C6 C7 -153.3(5) . . . . ?
C5 C4 C6 C7 28.0(7) . . . . ?
C9 C6 C7 C8 -1.8(7) . . . . ?
C4 C6 C7 C8 178.2(4) . . . . ?
C6 C7 C8 C16 0.9(8) . . . . ?
C7 C6 C9 C17 1.3(7) . . . . ?
C4 C6 C9 C17 -178.8(4) . . . . ?
C15 N2 C11 C12 0.2(7) . . . . ?
Ru1 N2 C11 C12 179.6(3) 2_665 . . . ?
N2 C11 C12 F2 179.4(4) . . . . ?
N2 C11 C12 C13 0.4(7) . . . . ?
F2 C12 C13 C14 -179.2(4) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C12 C13 C14 C16 -177.6(4) . . . . ?
C11 N2 C15 C14 -1.0(7) . . . . ?
Ru1 N2 C15 C14 179.5(3) 2_665 . . . ?
C13 C14 C15 N2 1.2(7) . . . . ?
C16 C14 C15 N2 178.3(4) . . . . ?
C7 C8 C16 C17 0.6(7) . . . . ?
C7 C8 C16 C14 -177.2(4) . . . . ?
C15 C14 C16 C17 -150.0(4) . . . . ?
C13 C14 C16 C17 27.0(7) . . . . ?
C15 C14 C16 C8 27.7(7) . . . . ?
C13 C14 C16 C8 -155.3(5) . . . . ?
C8 C16 C17 C9 -1.1(7) . . . . ?
C14 C16 C17 C9 176.7(4) . . . . ?
C6 C9 C17 C16 0.2(7) . . . . ?
Ru1 O2 C21 O1 -178.2(4) . . . . ?
Ru1 O2 C21 C22 3.1(5) . . . . ?
C26 N3 C22 C23 -1.4(7) . . . . ?
Ru1 N3 C22 C23 170.0(3) . . . . ?
C26 N3 C22 C21 178.4(4) . . . . ?
Ru1 N3 C22 C21 -10.3(5) . . . . ?
O1 C21 C22 N3 -174.9(4) . . . . ?
O2 C21 C22 N3 3.9(6) . . . . ?
O1 C21 C22 C23 4.8(7) . . . . ?
O2 C21 C22 C23 -176.4(5) . . . . ?
N3 C22 C23 C24 0.8(7) . . . . ?
C21 C22 C23 C24 -178.9(5) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C23 C24 C25 C26 -1.6(8) . . . . ?
C22 N3 C26 C25 0.4(7) . . . . ?
Ru1 N3 C26 C25 -171.2(4) . . . . ?
C22 N3 C26 C27 179.2(4) . . . . ?
Ru1 N3 C26 C27 7.5(5) . . . . ?
C24 C25 C26 N3 1.1(8) . . . . ?
C24 C25 C26 C27 -177.5(5) . . . . ?
C31 N4 C27 C28 0.2(7) . . . . ?
Ru1 N4 C27 C28 -171.0(4) . . . . ?
C31 N4 C27 C26 177.8(4) . . . . ?
Ru1 N4 C27 C26 6.5(5) . . . . ?
N3 C26 C27 N4 -8.9(6) . . . . ?
C25 C26 C27 N4 169.7(5) . . . . ?
N3 C26 C27 C28 168.3(5) . . . . ?
C25 C26 C27 C28 -13.1(9) . . . . ?
N4 C27 C28 C29 -0.8(8) . . . . ?
C26 C27 C28 C29 -177.9(5) . . . . ?
C27 C28 C29 C30 1.2(8) . . . . ?
C28 C29 C30 C31 -1.0(8) . . . . ?
C27 N4 C31 C30 0.0(7) . . . . ?
Ru1 N4 C31 C30 170.9(4) . . . . ?
C27 N4 C31 C32 179.5(4) . . . . ?
Ru1 N4 C31 C32 -9.6(5) . . . . ?
C29 C30 C31 N4 0.4(7) . . . . ?
C29 C30 C31 C32 -179.0(5) . . . . ?
Ru1 O3 C32 O4 -172.9(4) . . . . ?
Ru1 O3 C32 C31 6.5(5) . . . . ?
N4 C31 C32 O4 -179.5(4) . . . . ?
C30 C31 C32 O4 -0.1(7) . . . . ?
N4 C31 C32 O3 1.0(6) . . . . ?
C30 C31 C32 O3 -179.5(5) . . . . ?

_refine_diff_density_max         1.031
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_mr119_sq
_database_code_depnum_ccdc_archive 'CCDC 1985320'
loop_
_audit_author_name
_audit_author_address
'Ana-Maria Krause'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-02-20 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H48 F6 N12 O12 Ru3'
_chemical_formula_sum            'C84 H48 F6 N12 O12 Ru3'
_chemical_formula_weight         1834.55

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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.9552(3)
_cell_length_b                   18.9386(4)
_cell_length_c                   21.0317(4)
_cell_angle_alpha                65.1450(10)
_cell_angle_beta                 87.2920(10)
_cell_angle_gamma                76.6310(10)
_cell_volume                     5601.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9707
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      72.36

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.742
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5414
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100336
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         72.520
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22101
_reflns_number_gt                18147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.

The structure contain large solvent accessible voids. They are 
presumably filled with methanol and water molecules and could 
not be modeled satisfactorily. Therefore the PLATON squeeze 
routine was used. The remaining structure could be refined 
nicely.

PLATON SQUEEZE reports that the volume of total potential 
solvent accessible void is 2528 Ang**3 per unit cell/per molecule 
and an electron count of 727 electrons.

Details about the Squeezed Material
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 -0.042  0.050  0.447      2527       727 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+3.9318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22101
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.49100(2) 0.91360(2) 0.77803(2) 0.02470(6) Uani 1 1 d . . . . .
Ru3 Ru 0.07889(2) 0.89936(2) 0.30136(2) 0.02623(6) Uani 1 1 d . . . . .
F1 F 0.34392(14) 0.36450(11) 1.10553(9) 0.0369(4) Uani 1 1 d . . . . .
F2 F 0.12544(17) 0.28236(11) 0.59662(10) 0.0474(6) Uani 1 1 d . . . . .
F3 F 0.49269(13) 0.65165(10) 1.07961(9) 0.0341(4) Uani 1 1 d . . . . .
F4 F 0.49269(12) 1.13049(11) 0.46244(9) 0.0344(4) Uani 1 1 d . . . . .
F5 F 0.07837(14) 1.19313(11) 0.35953(11) 0.0421(5) Uani 1 1 d . . . . .
F6 F 0.04925(18) 0.58188(11) 0.29323(11) 0.0504(6) Uani 1 1 d . . . . .
O1 O -0.02236(18) 0.38625(16) 0.87611(15) 0.0476(6) Uani 1 1 d . . . . .
O2 O 0.11727(16) 0.33083(13) 0.87519(12) 0.0340(5) Uani 1 1 d . . . . .
O3 O 0.36009(15) 0.28053(12) 0.84387(11) 0.0322(5) Uani 1 1 d . . . . .
O4 O 0.49662(16) 0.27993(15) 0.81398(14) 0.0410(5) Uani 1 1 d . . . . .
O5 O 0.29449(14) 1.08040(13) 0.80867(12) 0.0337(5) Uani 1 1 d . . . . .
O6 O 0.36066(14) 0.97831(12) 0.78304(11) 0.0287(4) Uani 1 1 d . . . . .
O7 O 0.51553(15) 0.81584(13) 0.74460(11) 0.0326(5) Uani 1 1 d . . . . .
O8 O 0.62680(17) 0.73103(14) 0.72622(13) 0.0403(5) Uani 1 1 d . . . . .
O9 O 0.17662(17) 0.99924(16) 0.10481(13) 0.0440(6) Uani 1 1 d . . . . .
O10 O 0.17343(15) 0.92730(14) 0.22070(12) 0.0342(5) Uani 1 1 d . . . . .
O11 O 0.11535(15) 0.83577(13) 0.41437(11) 0.0334(5) Uani 1 1 d . . . . .
O12 O 0.05188(19) 0.79895(18) 0.51673(13) 0.0499(7) Uani 1 1 d . . . . .
N1 N 0.15020(18) 0.46691(15) 0.79278(13) 0.0306(6) Uani 1 1 d . . . . .
N2 N 0.30999(19) 0.43430(15) 0.77256(13) 0.0302(6) Uani 1 1 d . . . . .
N3 N 0.26694(17) 0.37350(14) 0.91891(12) 0.0252(5) Uani 1 1 d . . . . .
N4 N 0.20305(18) 0.34105(14) 0.74668(13) 0.0282(5) Uani 1 1 d . . . . .
N5 N 0.51276(16) 0.99150(14) 0.80807(12) 0.0250(5) Uani 1 1 d . . . . .
N6 N 0.61536(17) 0.88233(14) 0.78364(12) 0.0274(5) Uani 1 1 d . . . . .
N7 N 0.48877(17) 0.82935(14) 0.88184(13) 0.0268(5) Uani 1 1 d . . . . .
N8 N 0.48808(17) 0.99127(14) 0.67250(13) 0.0258(5) Uani 1 1 d . . . . .
N9 N 0.00611(17) 0.95992(14) 0.21513(13) 0.0276(5) Uani 1 1 d . . . . .
N10 N -0.03217(18) 0.89833(15) 0.34271(14) 0.0294(5) Uani 1 1 d . . . . .
N11 N 0.08328(18) 1.00202(15) 0.31424(13) 0.0301(5) Uani 1 1 d . . . . .
N12 N 0.07868(17) 0.79087(14) 0.29472(13) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.0511(2) 0.3901(2) 0.85714(18) 0.0350(7) Uani 1 1 d . . . . .
C2 C 0.0677(2) 0.4712(2) 0.80852(18) 0.0382(7) Uani 1 1 d . . . . .
C3 C 0.0078(3) 0.5440(2) 0.7805(2) 0.0477(9) Uani 1 1 d . . . . .
H3 H -0.051074 0.547602 0.791278 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0361(3) 0.6115(2) 0.7363(2) 0.0513(10) Uani 1 1 d . . . . .
H4 H -0.004103 0.661867 0.717135 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1214(3) 0.6069(2) 0.7197(2) 0.0464(9) Uani 1 1 d . . . . .
H5 H 0.139879 0.653372 0.688847 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1794(2) 0.53327(18) 0.74881(17) 0.0358(7) Uani 1 1 d . . . . .
C7 C 0.2716(2) 0.51431(18) 0.73753(17) 0.0351(7) Uani 1 1 d . . . . .
C8 C 0.3228(3) 0.5662(2) 0.6996(2) 0.0482(9) Uani 1 1 d . . . . .
H8 H 0.298079 0.621889 0.675472 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4101(3) 0.5366(2) 0.6969(2) 0.0568(11) Uani 1 1 d . . . . .
H9 H 0.445273 0.572150 0.670973 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4466(3) 0.4548(2) 0.7322(2) 0.0485(9) Uani 1 1 d . . . . .
H10 H 0.506395 0.433857 0.730437 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3935(2) 0.40505(19) 0.76972(16) 0.0341(7) Uani 1 1 d . . . . .
C12 C 0.4200(2) 0.31410(18) 0.81258(16) 0.0317(7) Uani 1 1 d . . . . .
C13 C 0.2612(2) 0.31070(18) 0.98047(16) 0.0300(6) Uani 1 1 d . . . . .
H13 H 0.239100 0.268433 0.979960 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2867(2) 0.30712(18) 1.04372(16) 0.0316(6) Uani 1 1 d . . . . .
H14 H 0.282935 0.262696 1.086483 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3178(2) 0.36920(18) 1.04365(15) 0.0282(6) Uani 1 1 d . . . . .
C16 C 0.3238(2) 0.43477(17) 0.98226(15) 0.0264(6) Uani 1 1 d . . . . .
C17 C 0.29611(19) 0.43337(16) 0.92072(15) 0.0249(6) Uani 1 1 d . . . . .
H17 H 0.298220 0.477786 0.877497 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3584(2) 0.50314(16) 0.97779(14) 0.0245(6) Uani 1 1 d . . . . .
C19 C 0.3362(2) 0.53755(18) 1.02533(15) 0.0282(6) Uani 1 1 d . . . . .
H19 H 0.299234 0.516670 1.061785 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3682(2) 0.60210(17) 1.01930(15) 0.0285(6) Uani 1 1 d . . . . .
H20 H 0.353057 0.625117 1.051819 0.034 Uiso 1 1 calc R U . . .
C21 C 0.42209(19) 0.63343(16) 0.96611(15) 0.0259(6) Uani 1 1 d . . . . .
C22 C 0.4438(2) 0.59906(17) 0.91830(15) 0.0266(6) Uani 1 1 d . . . . .
H22 H 0.480259 0.620253 0.881545 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4124(2) 0.53480(17) 0.92441(15) 0.0276(6) Uani 1 1 d . . . . .
H23 H 0.427650 0.511754 0.891922 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4562(2) 0.70331(16) 0.95844(15) 0.0258(6) Uani 1 1 d . . . . .
C25 C 0.4884(2) 0.71106(17) 1.01479(16) 0.0289(6) Uani 1 1 d . . . . .
C26 C 0.5194(2) 0.77671(18) 1.00573(16) 0.0301(6) Uani 1 1 d . . . . .
H26 H 0.540792 0.781791 1.044624 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5184(2) 0.83443(18) 0.93863(17) 0.0307(6) Uani 1 1 d . . . . .
H27 H 0.539338 0.880017 0.931765 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4585(2) 0.76479(17) 0.89292(15) 0.0270(6) Uani 1 1 d . . . . .
H28 H 0.437215 0.761044 0.853280 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3593(2) 1.03551(17) 0.80182(15) 0.0281(6) Uani 1 1 d . . . . .
C30 C 0.4473(2) 1.04470(17) 0.81727(15) 0.0280(6) Uani 1 1 d . . . . .
C31 C 0.4645(2) 1.10040(18) 0.83827(16) 0.0307(6) Uani 1 1 d . . . . .
H31 H 0.418920 1.139349 0.843786 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5506(2) 1.09790(18) 0.85117(17) 0.0319(6) Uani 1 1 d . . . . .
H32 H 0.563608 1.135296 0.866054 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6177(2) 1.04127(18) 0.84247(17) 0.0318(6) Uani 1 1 d . . . . .
H33 H 0.676033 1.039405 0.851768 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5976(2) 0.98770(17) 0.82000(15) 0.0271(6) Uani 1 1 d . . . . .
C35 C 0.6571(2) 0.92337(17) 0.80651(15) 0.0282(6) Uani 1 1 d . . . . .
C36 C 0.7460(2) 0.90246(18) 0.81385(16) 0.0322(6) Uani 1 1 d . . . . .
H36 H 0.776108 0.930675 0.829315 0.039 Uiso 1 1 calc R U . . .
C37 C 0.7913(2) 0.83986(19) 0.79853(17) 0.0334(7) Uani 1 1 d . . . . .
H37 H 0.852509 0.825023 0.803720 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7467(2) 0.79895(19) 0.77554(16) 0.0343(7) Uani 1 1 d . . . . .
H38 H 0.777092 0.755901 0.765247 0.041 Uiso 1 1 calc R U . . .
C39 C 0.6576(2) 0.82183(17) 0.76791(15) 0.0305(6) Uani 1 1 d . . . . .
C40 C 0.5965(2) 0.78617(18) 0.74388(15) 0.0324(7) Uani 1 1 d . . . . .
C41 C 0.5461(2) 1.03676(18) 0.64681(16) 0.0294(6) Uani 1 1 d . . . . .
H41 H 0.587433 1.035418 0.678603 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5480(2) 1.08511(18) 0.57636(17) 0.0300(6) Uani 1 1 d . . . . .
H42 H 0.589566 1.116484 0.559578 0.036 Uiso 1 1 calc R U . . .
C43 C 0.4874(2) 1.08627(18) 0.53126(15) 0.0291(6) Uani 1 1 d . . . . .
C44 C 0.4244(2) 1.04295(17) 0.55421(15) 0.0266(6) Uani 1 1 d . . . . .
C45 C 0.42836(19) 0.99611(17) 0.62690(16) 0.0259(6) Uani 1 1 d . . . . .
H45 H 0.386018 0.965802 0.645076 0.031 Uiso 1 1 calc R U . . .
C46 C 0.3555(2) 1.04646(17) 0.50716(15) 0.0263(6) Uani 1 1 d . . . . .
C47 C 0.3226(2) 1.11751(18) 0.44857(15) 0.0286(6) Uani 1 1 d . . . . .
H47 H 0.345779 1.162843 0.438188 0.034 Uiso 1 1 calc R U . . .
C48 C 0.2563(2) 1.12254(18) 0.40527(16) 0.0313(7) Uani 1 1 d . . . . .
H48 H 0.234529 1.171351 0.365571 0.038 Uiso 1 1 calc R U . . .
C49 C 0.2214(2) 1.05692(18) 0.41935(15) 0.0278(6) Uani 1 1 d . . . . .
C50 C 0.2535(2) 0.98605(18) 0.47858(16) 0.0289(6) Uani 1 1 d . . . . .
H50 H 0.229945 0.940848 0.489450 0.035 Uiso 1 1 calc R U . . .
C51 C 0.3195(2) 0.98162(18) 0.52142(16) 0.0291(6) Uani 1 1 d . . . . .
H51 H 0.340669 0.933082 0.561546 0.035 Uiso 1 1 calc R U . . .
C52 C 0.1502(2) 1.06288(18) 0.37274(15) 0.0287(6) Uani 1 1 d . . . . .
C53 C 0.0829(2) 1.12979(18) 0.34415(17) 0.0342(7) Uani 1 1 d . . . . .
C54 C 0.0178(2) 1.1343(2) 0.30156(19) 0.0402(8) Uani 1 1 d . . . . .
H54 H -0.027342 1.181281 0.281971 0.048 Uiso 1 1 calc R U . . .
C55 C 0.0194(2) 1.06956(19) 0.28791(18) 0.0375(8) Uani 1 1 d . . . . .
H55 H -0.025982 1.071987 0.258860 0.045 Uiso 1 1 calc R U . . .
C56 C 0.1469(2) 1.00029(18) 0.35485(15) 0.0294(6) Uani 1 1 d . . . . .
H56 H 0.192504 0.953575 0.372560 0.035 Uiso 1 1 calc R U . . .
C57 C 0.1373(2) 0.9718(2) 0.15796(17) 0.0348(7) Uani 1 1 d . . . . .
C58 C 0.0391(2) 0.99039(18) 0.15238(17) 0.0316(6) Uani 1 1 d . . . . .
C59 C -0.0144(2) 1.0334(2) 0.09192(18) 0.0406(8) Uani 1 1 d . . . . .
H59 H 0.008808 1.055088 0.047196 0.049 Uiso 1 1 calc R U . . .
C60 C -0.1030(3) 1.0440(2) 0.09864(19) 0.0452(9) Uani 1 1 d . . . . .
H60 H -0.140865 1.073611 0.057899 0.054 Uiso 1 1 calc R U . . .
C61 C -0.1372(2) 1.0119(2) 0.16400(19) 0.0383(7) Uani 1 1 d . . . . .
H61 H -0.197733 1.018874 0.168365 0.046 Uiso 1 1 calc R U . . .
C62 C -0.0801(2) 0.96918(18) 0.22276(16) 0.0311(6) Uani 1 1 d . . . . .
C63 C -0.1032(2) 0.93347(17) 0.29701(16) 0.0292(6) Uani 1 1 d . . . . .
C64 C -0.1847(2) 0.93406(19) 0.32363(18) 0.0350(7) Uani 1 1 d . . . . .
H64 H -0.234956 0.958810 0.292788 0.042 Uiso 1 1 calc R U . . .
C65 C -0.1919(2) 0.8984(2) 0.39506(19) 0.0383(7) Uani 1 1 d . . . . .
H65 H -0.247346 0.897433 0.413484 0.046 Uiso 1 1 calc R U . . .
C66 C -0.1179(3) 0.8635(2) 0.44103(18) 0.0382(7) Uani 1 1 d . . . . .
H66 H -0.122476 0.839836 0.490431 0.046 Uiso 1 1 calc R U . . .
C67 C -0.0383(2) 0.86458(18) 0.41239(16) 0.0313(6) Uani 1 1 d . . . . .
C68 C 0.0490(2) 0.82942(19) 0.45248(17) 0.0329(7) Uani 1 1 d . . . . .
C69 C 0.0591(2) 0.78701(19) 0.23473(16) 0.0341(7) Uani 1 1 d . . . . .
H69 H 0.051981 0.834104 0.192111 0.041 Uiso 1 1 calc R U . . .
C70 C 0.0492(3) 0.7178(2) 0.23264(17) 0.0400(8) Uani 1 1 d . . . . .
H70 H 0.033614 0.717371 0.189798 0.048 Uiso 1 1 calc R U . . .
C71 C 0.0622(3) 0.64973(19) 0.29382(18) 0.0377(7) Uani 1 1 d . . . . .
C72 C 0.0841(2) 0.64933(19) 0.35710(17) 0.0357(7) Uani 1 1 d . . . . .
C73 C 0.0918(2) 0.72241(18) 0.35342(16) 0.0305(6) Uani 1 1 d . . . . .
H73 H 0.107659 0.724131 0.395643 0.037 Uiso 1 1 calc R U . . .
C74 C 0.0989(3) 0.57810(19) 0.42569(17) 0.0378(8) Uani 1 1 d . . . . .
C75 C 0.1482(3) 0.5043(2) 0.43162(18) 0.0426(9) Uani 1 1 d . . . . .
H75 H 0.170611 0.498392 0.391024 0.051 Uiso 1 1 calc R U . . .
C76 C 0.1647(3) 0.4390(2) 0.49729(18) 0.0426(9) Uani 1 1 d . . . . .
H76 H 0.198323 0.388698 0.501302 0.051 Uiso 1 1 calc R U . . .
C77 C 0.1319(3) 0.44760(18) 0.55681(17) 0.0375(8) Uani 1 1 d . . . . .
C78 C 0.0806(2) 0.52143(19) 0.55007(16) 0.0358(7) Uani 1 1 d . . . . .
H78 H 0.056721 0.527192 0.590339 0.043 Uiso 1 1 calc R U . . .
C79 C 0.0646(3) 0.58587(19) 0.48524(18) 0.0388(8) Uani 1 1 d . . . . .
H79 H 0.029957 0.635832 0.481159 0.047 Uiso 1 1 calc R U . . .
C80 C 0.1536(2) 0.38039(18) 0.62761(16) 0.0339(7) Uani 1 1 d . . . . .
C81 C 0.1520(2) 0.30210(19) 0.64529(17) 0.0348(7) Uani 1 1 d . . . . .
C82 C 0.1769(2) 0.24292(18) 0.71197(17) 0.0337(7) Uani 1 1 d . . . . .
H82 H 0.176117 0.188925 0.723369 0.040 Uiso 1 1 calc R U . . .
C83 C 0.2028(2) 0.26445(17) 0.76151(16) 0.0302(6) Uani 1 1 d . . . . .
H83 H 0.221019 0.224252 0.807418 0.036 Uiso 1 1 calc R U . . .
C84 C 0.1809(2) 0.39632(17) 0.68139(16) 0.0320(7) Uani 1 1 d . . . . .
H84 H 0.183849 0.449634 0.670734 0.038 Uiso 1 1 calc R U . . .
Ru1 Ru 0.23506(2) 0.36635(2) 0.82764(2) 0.02594(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 N6 1.929(3) . ?
Ru2 N5 1.933(2) . ?
Ru2 N8 2.080(2) . ?
Ru2 N7 2.099(2) . ?
Ru2 O6 2.179(2) . ?
Ru2 O7 2.193(2) . ?
Ru3 N10 1.937(3) . ?
Ru3 N9 1.946(2) . ?
Ru3 N11 2.090(3) . ?
Ru3 N12 2.118(2) . ?
Ru3 O10 2.192(2) . ?
Ru3 O11 2.200(2) . ?
F1 C15 1.346(3) . ?
F2 C81 1.343(4) . ?
F3 C25 1.347(3) . ?
F4 C43 1.344(3) . ?
F5 C53 1.354(4) . ?
F6 C71 1.353(4) . ?
O1 C1 1.229(4) . ?
O2 C1 1.284(4) . ?
O2 Ru1 2.197(2) . ?
O3 C12 1.273(4) . ?
O3 Ru1 2.199(2) . ?
O4 C12 1.239(4) . ?
O5 C29 1.223(4) . ?
O6 C29 1.295(4) . ?
O7 C40 1.287(4) . ?
O8 C40 1.240(4) . ?
O9 C57 1.229(4) . ?
O10 C57 1.302(4) . ?
O11 C68 1.294(4) . ?
O12 C68 1.224(4) . ?
N1 C2 1.335(5) . ?
N1 C6 1.381(4) . ?
N1 Ru1 1.930(3) . ?
N2 C11 1.328(5) . ?
N2 C7 1.374(4) . ?
N2 Ru1 1.938(3) . ?
N3 C17 1.336(4) . ?
N3 C13 1.358(4) . ?
N3 Ru1 2.075(2) . ?
N4 C84 1.331(4) . ?
N4 C83 1.351(4) . ?
N4 Ru1 2.067(2) . ?
N5 C30 1.342(4) . ?
N5 C34 1.368(4) . ?
N6 C39 1.348(4) . ?
N6 C35 1.365(4) . ?
N7 C28 1.344(4) . ?
N7 C27 1.353(4) . ?
N8 C45 1.345(4) . ?
N8 C41 1.349(4) . ?
N9 C58 1.337(4) . ?
N9 C62 1.357(4) . ?
N10 C67 1.339(4) . ?
N10 C63 1.366(4) . ?
N11 C56 1.343(4) . ?
N11 C55 1.355(4) . ?
N12 C73 1.343(4) . ?
N12 C69 1.349(4) . ?
C1 C2 1.522(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.464(5) . ?
C7 C8 1.386(5) . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.534(4) . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C16 C17 1.400(4) . ?
C16 C18 1.488(4) . ?
C17 H17 0.9500 . ?
C18 C23 1.394(4) . ?
C18 C19 1.399(4) . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(4) . ?
C21 C24 1.489(4) . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C28 1.386(4) . ?
C24 C25 1.389(4) . ?
C25 C26 1.380(4) . ?
C26 C27 1.372(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.521(4) . ?
C30 C31 1.385(4) . ?
C31 C32 1.400(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.482(4) . ?
C35 C36 1.378(5) . ?
C36 C37 1.391(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.516(4) . ?
C41 C42 1.379(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(4) . ?
C44 C45 1.404(4) . ?
C44 C46 1.485(4) . ?
C45 H45 0.9500 . ?
C46 C51 1.389(4) . ?
C46 C47 1.395(4) . ?
C47 C48 1.389(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.397(4) . ?
C49 C52 1.489(4) . ?
C50 C51 1.383(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.382(5) . ?
C52 C56 1.398(4) . ?
C53 C54 1.367(5) . ?
C54 C55 1.367(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.522(5) . ?
C58 C59 1.385(5) . ?
C59 C60 1.390(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.485(4) . ?
C63 C64 1.392(5) . ?
C64 C65 1.376(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.406(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.518(5) . ?
C69 C70 1.374(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.367(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.388(5) . ?
C72 C73 1.387(4) . ?
C72 C74 1.485(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(5) . ?
C74 C79 1.394(5) . ?
C75 C76 1.398(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.392(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.400(5) . ?
C77 C80 1.486(4) . ?
C78 C79 1.380(4) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C81 1.375(4) . ?
C80 C84 1.398(4) . ?
C81 C82 1.381(4) . ?
C82 C83 1.378(4) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?

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
N6 Ru2 N5 82.35(11) . . ?
N6 Ru2 N8 91.82(10) . . ?
N5 Ru2 N8 92.41(10) . . ?
N6 Ru2 N7 90.19(10) . . ?
N5 Ru2 N7 92.29(10) . . ?
N8 Ru2 N7 175.09(9) . . ?
N6 Ru2 O6 160.41(9) . . ?
N5 Ru2 O6 78.05(9) . . ?
N8 Ru2 O6 88.93(9) . . ?
N7 Ru2 O6 90.69(9) . . ?
N6 Ru2 O7 77.63(10) . . ?
N5 Ru2 O7 159.95(10) . . ?
N8 Ru2 O7 87.18(9) . . ?
N7 Ru2 O7 88.88(9) . . ?
O6 Ru2 O7 121.96(8) . . ?
N10 Ru3 N9 81.89(11) . . ?
N10 Ru3 N11 90.49(11) . . ?
N9 Ru3 N11 93.08(10) . . ?
N10 Ru3 N12 89.60(10) . . ?
N9 Ru3 N12 90.58(10) . . ?
N11 Ru3 N12 176.32(10) . . ?
N10 Ru3 O10 159.23(10) . . ?
N9 Ru3 O10 77.38(10) . . ?
N11 Ru3 O10 89.39(10) . . ?
N12 Ru3 O10 91.83(9) . . ?
N10 Ru3 O11 77.59(10) . . ?
N9 Ru3 O11 159.36(10) . . ?
N11 Ru3 O11 84.94(9) . . ?
N12 Ru3 O11 91.49(9) . . ?
O10 Ru3 O11 123.06(9) . . ?
C1 O2 Ru1 112.7(2) . . ?
C12 O3 Ru1 112.63(19) . . ?
C29 O6 Ru2 112.94(18) . . ?
C40 O7 Ru2 112.67(19) . . ?
C57 O10 Ru3 112.6(2) . . ?
C68 O11 Ru3 112.53(19) . . ?
C2 N1 C6 122.3(3) . . ?
C2 N1 Ru1 121.7(2) . . ?
C6 N1 Ru1 116.0(2) . . ?
C11 N2 C7 122.3(3) . . ?
C11 N2 Ru1 121.7(2) . . ?
C7 N2 Ru1 115.9(2) . . ?
C17 N3 C13 118.6(2) . . ?
C17 N3 Ru1 124.53(19) . . ?
C13 N3 Ru1 116.83(19) . . ?
C84 N4 C83 118.5(2) . . ?
C84 N4 Ru1 123.6(2) . . ?
C83 N4 Ru1 117.90(19) . . ?
C30 N5 C34 123.1(3) . . ?
C30 N5 Ru2 120.9(2) . . ?
C34 N5 Ru2 116.0(2) . . ?
C39 N6 C35 122.6(3) . . ?
C39 N6 Ru2 121.5(2) . . ?
C35 N6 Ru2 115.9(2) . . ?
C28 N7 C27 117.5(3) . . ?
C28 N7 Ru2 118.28(19) . . ?
C27 N7 Ru2 124.2(2) . . ?
C45 N8 C41 117.6(3) . . ?
C45 N8 Ru2 120.2(2) . . ?
C41 N8 Ru2 122.2(2) . . ?
C58 N9 C62 122.2(3) . . ?
C58 N9 Ru3 122.0(2) . . ?
C62 N9 Ru3 115.8(2) . . ?
C67 N10 C63 122.3(3) . . ?
C67 N10 Ru3 121.3(2) . . ?
C63 N10 Ru3 116.4(2) . . ?
C56 N11 C55 117.6(3) . . ?
C56 N11 Ru3 120.0(2) . . ?
C55 N11 Ru3 122.1(2) . . ?
C73 N12 C69 116.9(3) . . ?
C73 N12 Ru3 119.5(2) . . ?
C69 N12 Ru3 123.4(2) . . ?
O1 C1 O2 125.6(3) . . ?
O1 C1 C2 118.7(3) . . ?
O2 C1 C2 115.7(3) . . ?
N1 C2 C3 120.2(3) . . ?
N1 C2 C1 112.5(3) . . ?
C3 C2 C1 127.3(4) . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 119.1(4) . . ?
N1 C6 C7 112.9(3) . . ?
C5 C6 C7 127.9(3) . . ?
N2 C7 C8 118.4(4) . . ?
N2 C7 C6 113.0(3) . . ?
C8 C7 C6 128.5(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N2 C11 C10 121.0(3) . . ?
N2 C11 C12 112.1(3) . . ?
C10 C11 C12 126.9(3) . . ?
O4 C12 O3 125.9(3) . . ?
O4 C12 C11 118.1(3) . . ?
O3 C12 C11 116.1(3) . . ?
N3 C13 C14 121.3(3) . . ?
N3 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
F1 C15 C14 118.2(3) . . ?
F1 C15 C16 119.8(3) . . ?
C14 C15 C16 122.0(3) . . ?
C15 C16 C17 115.3(3) . . ?
C15 C16 C18 125.1(3) . . ?
C17 C16 C18 119.6(3) . . ?
N3 C17 C16 124.2(3) . . ?
N3 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C23 C18 C19 119.2(3) . . ?
C23 C18 C16 119.6(3) . . ?
C19 C18 C16 121.2(3) . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 119.2(3) . . ?
C20 C21 C24 121.3(3) . . ?
C22 C21 C24 119.6(3) . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C28 C24 C25 115.9(3) . . ?
C28 C24 C21 120.9(3) . . ?
C25 C24 C21 123.3(3) . . ?
F3 C25 C26 119.0(3) . . ?
F3 C25 C24 119.3(3) . . ?
C26 C25 C24 121.7(3) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
N7 C27 C26 123.0(3) . . ?
N7 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
N7 C28 C24 124.2(3) . . ?
N7 C28 H28 117.9 . . ?
C24 C28 H28 117.9 . . ?
O5 C29 O6 125.7(3) . . ?
O5 C29 C30 119.0(3) . . ?
O6 C29 C30 115.2(3) . . ?
N5 C30 C31 119.9(3) . . ?
N5 C30 C29 112.9(3) . . ?
C31 C30 C29 127.3(3) . . ?
C30 C31 C32 118.4(3) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 118.8(3) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
N5 C34 C33 119.0(3) . . ?
N5 C34 C35 112.6(3) . . ?
C33 C34 C35 128.5(3) . . ?
N6 C35 C36 119.0(3) . . ?
N6 C35 C34 113.1(3) . . ?
C36 C35 C34 127.9(3) . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 119.1(3) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
N6 C39 C38 119.7(3) . . ?
N6 C39 C40 112.2(3) . . ?
C38 C39 C40 128.1(3) . . ?
O8 C40 O7 124.9(3) . . ?
O8 C40 C39 119.1(3) . . ?
O7 C40 C39 116.0(3) . . ?
N8 C41 C42 122.8(3) . . ?
N8 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C43 C42 C41 117.6(3) . . ?
C43 C42 H42 121.2 . . ?
C41 C42 H42 121.2 . . ?
F4 C43 C42 116.9(3) . . ?
F4 C43 C44 120.4(3) . . ?
C42 C43 C44 122.6(3) . . ?
C43 C44 C45 114.9(3) . . ?
C43 C44 C46 123.7(3) . . ?
C45 C44 C46 121.4(3) . . ?
N8 C45 C44 124.4(3) . . ?
N8 C45 H45 117.8 . . ?
C44 C45 H45 117.8 . . ?
C51 C46 C47 118.3(3) . . ?
C51 C46 C44 121.8(3) . . ?
C47 C46 C44 119.8(3) . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 120.8(3) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C50 118.7(3) . . ?
C48 C49 C52 120.5(3) . . ?
C50 C49 C52 120.9(3) . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C46 121.5(3) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
C53 C52 C56 115.1(3) . . ?
C53 C52 C49 123.0(3) . . ?
C56 C52 C49 121.8(3) . . ?
F5 C53 C54 117.5(3) . . ?
F5 C53 C52 120.1(3) . . ?
C54 C53 C52 122.4(3) . . ?
C55 C54 C53 118.2(3) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
N11 C55 C54 122.5(3) . . ?
N11 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
N11 C56 C52 124.2(3) . . ?
N11 C56 H56 117.9 . . ?
C52 C56 H56 117.9 . . ?
O9 C57 O10 124.7(3) . . ?
O9 C57 C58 119.4(3) . . ?
O10 C57 C58 115.9(3) . . ?
N9 C58 C59 120.7(3) . . ?
N9 C58 C57 112.0(3) . . ?
C59 C58 C57 127.3(3) . . ?
C58 C59 C60 118.0(3) . . ?
C58 C59 H59 121.0 . . ?
C60 C59 H59 121.0 . . ?
C59 C60 C61 121.2(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C60 118.1(3) . . ?
C62 C61 H61 120.9 . . ?
C60 C61 H61 120.9 . . ?
N9 C62 C61 119.8(3) . . ?
N9 C62 C63 113.5(3) . . ?
C61 C62 C63 126.6(3) . . ?
N10 C63 C64 119.0(3) . . ?
N10 C63 C62 112.3(3) . . ?
C64 C63 C62 128.7(3) . . ?
C65 C64 C63 119.3(3) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.6(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C67 C66 C65 118.2(3) . . ?
C67 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
N10 C67 C66 120.6(3) . . ?
N10 C67 C68 112.9(3) . . ?
C66 C67 C68 126.4(3) . . ?
O12 C68 O11 125.3(3) . . ?
O12 C68 C67 119.0(3) . . ?
O11 C68 C67 115.6(3) . . ?
N12 C69 C70 122.8(3) . . ?
N12 C69 H69 118.6 . . ?
C70 C69 H69 118.6 . . ?
C71 C70 C69 118.3(3) . . ?
C71 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
F6 C71 C70 119.0(3) . . ?
F6 C71 C72 119.1(3) . . ?
C70 C71 C72 121.8(3) . . ?
C73 C72 C71 115.3(3) . . ?
C73 C72 C74 119.7(3) . . ?
C71 C72 C74 125.0(3) . . ?
N12 C73 C72 124.9(3) . . ?
N12 C73 H73 117.5 . . ?
C72 C73 H73 117.5 . . ?
C75 C74 C79 119.7(3) . . ?
C75 C74 C72 121.0(3) . . ?
C79 C74 C72 119.3(3) . . ?
C74 C75 C76 120.0(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 120.0(3) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 119.5(3) . . ?
C76 C77 C80 120.8(3) . . ?
C78 C77 C80 119.7(3) . . ?
C79 C78 C77 120.3(3) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C74 120.4(3) . . ?
C78 C79 H79 119.8 . . ?
C74 C79 H79 119.8 . . ?
C81 C80 C84 115.9(3) . . ?
C81 C80 C77 125.9(3) . . ?
C84 C80 C77 118.1(3) . . ?
F2 C81 C80 119.4(3) . . ?
F2 C81 C82 118.8(3) . . ?
C80 C81 C82 121.8(3) . . ?
C83 C82 C81 118.1(3) . . ?
C83 C82 H82 121.0 . . ?
C81 C82 H82 121.0 . . ?
N4 C83 C82 121.9(3) . . ?
N4 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
N4 C84 C80 123.7(3) . . ?
N4 C84 H84 118.1 . . ?
C80 C84 H84 118.1 . . ?
N1 Ru1 N2 82.10(12) . . ?
N1 Ru1 N4 91.96(10) . . ?
N2 Ru1 N4 94.23(10) . . ?
N1 Ru1 N3 94.32(10) . . ?
N2 Ru1 N3 92.85(10) . . ?
N4 Ru1 N3 171.12(9) . . ?
N1 Ru1 O2 77.44(10) . . ?
N2 Ru1 O2 159.54(10) . . ?
N4 Ru1 O2 86.54(10) . . ?
N3 Ru1 O2 88.71(9) . . ?
N1 Ru1 O3 159.51(10) . . ?
N2 Ru1 O3 77.42(10) . . ?
N4 Ru1 O3 89.05(9) . . ?
N3 Ru1 O3 87.26(9) . . ?
O2 Ru1 O3 123.04(8) . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.072



