# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Ru2(m-FPhCOO)4-OMe2-cell
_database_code_depnum_ccdc_archive 'CCDC 1050723'
_audit_update_record             
;
2015-02-20 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C74 H48 Cl8 F8 N4 O18 Ru4'
_chemical_formula_moiety         'C74 H48 Cl8 F8 N4 O18 Ru4'
_chemical_formula_weight         2121.10
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.641(3)
_cell_length_b                   14.224(4)
_cell_length_c                   15.449(4)
_cell_angle_alpha                91.028(2)
_cell_angle_beta                 110.013(3)
_cell_angle_gamma                109.772(4)
_cell_volume                     2043.7(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7463
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      31.31
_cell_measurement_temperature    98
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048.00
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_T_max  0.860

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      98
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            13206
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6959
_reflns_number_gt                6254
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1544
_refine_ls_number_restraints     66
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6959
_refine_ls_number_parameters     577
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1041P)²+5.1254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.02650(4) 0.92873(3) 0.45112(2) 0.02048(15) Uani 1 2 d . . .
Ru2 Ru 0.02339(4) 0.53644(3) 0.07343(2) 0.02102(15) Uani 1 2 d . . .
Cl1 Cl 0.4622(4) 0.6110(3) 0.6411(3) 0.1488(16) Uani 1 2 d . . .
Cl2 Cl 0.5888(3) 0.45788(18) 0.68971(16) 0.0841(6) Uani 1 2 d . . .
Cl3 Cl 0.1609(2) 0.85027(13) 0.23459(15) 0.0696(5) Uani 1 2 d . . .
Cl4 Cl 0.3597(5) 0.8815(3) 0.1358(3) 0.1120(13) Uani 0.75 2 d . . .
Cl5 Cl 0.4321(14) 0.9026(8) 0.2195(9) 0.119(5) Uani 0.25 2 d . . .
F1 F 0.381(2) 0.9497(13) 0.9693(10) 0.110(5) Uani 0.3 2 d . . .
F2 F 0.2258(9) 0.6379(6) 0.7739(6) 0.104(2) Uani 0.7 2 d . . .
F3 F -0.6060(4) 0.9521(3) 0.6299(3) 0.0543(9) Uani 1 2 d . . .
F4 F 0.1919(7) 0.1785(5) 0.3306(4) 0.0757(16) Uani 0.8 2 d . . .
F5 F -0.067(3) -0.0226(13) 0.0743(16) 0.072(6) Uani 0.2 2 d . . .
F6 F 0.6627(4) 0.6140(3) -0.0762(3) 0.0557(10) Uani 1 2 d . . .
O1 O 0.0567(3) 0.8683(2) 0.5640(2) 0.0257(7) Uani 1 2 d . . .
O2 O 0.1107(4) 1.0083(3) 0.6598(2) 0.0285(7) Uani 1 2 d . . .
O3 O -0.2223(3) 0.8706(2) 0.4607(2) 0.0237(7) Uani 1 2 d . . .
O4 O -0.1706(3) 1.0099(2) 0.5563(2) 0.0254(7) Uani 1 2 d . . .
O5 O 0.0512(4) 0.4112(3) 0.1220(2) 0.0262(7) Uani 1 2 d . . .
O6 O 0.0037(4) 0.3379(3) -0.0214(2) 0.0274(7) Uani 1 2 d . . .
O7 O 0.2346(4) 0.5992(3) 0.0943(2) 0.0270(7) Uani 1 2 d . . .
O8 O 0.1893(4) 0.5272(3) -0.0486(2) 0.0277(7) Uani 1 2 d . . .
O9 O -0.1616(4) 0.6208(3) 0.4764(3) 0.0374(8) Uani 1 2 d . . .
N1 N -0.0699(5) 0.7865(3) 0.3636(3) 0.0292(9) Uani 1 2 d . . .
N2 N 0.0524(5) 0.5940(3) 0.2170(3) 0.0289(9) Uani 1 2 d . . .
C1 C 0.1089(5) 0.9182(4) 0.6442(4) 0.0292(11) Uani 1 2 d . . .
C2 C 0.1751(7) 0.8745(5) 0.7266(4) 0.0467(13) Uani 1 2 d . . .
C3 C 0.2437(9) 0.9307(6) 0.8125(5) 0.0736(19) Uani 1 2 d . . .
C4 C 0.3068(11) 0.8877(7) 0.8879(6) 0.095(2) Uani 1 2 d . . .
C5 C 0.2984(10) 0.7906(7) 0.8770(6) 0.090(2) Uani 1 2 d . . .
C6 C 0.2281(9) 0.7337(6) 0.7894(6) 0.0706(17) Uani 1 2 d . . .
C7 C 0.1669(7) 0.7731(5) 0.7136(5) 0.0505(13) Uani 1 2 d . . .
C8 C -0.2555(5) 0.9219(4) 0.5108(3) 0.0245(10) Uani 1 2 d . . .
C9 C -0.3992(5) 0.8811(4) 0.5160(3) 0.0239(9) Uani 1 2 d . . .
C10 C -0.4356(5) 0.9346(4) 0.5741(4) 0.0311(11) Uani 1 2 d . . .
C11 C -0.5720(6) 0.8958(4) 0.5747(4) 0.0348(12) Uani 1 2 d . . .
C12 C -0.6738(6) 0.8070(5) 0.5213(4) 0.0396(13) Uani 1 2 d . . .
C13 C -0.6352(6) 0.7534(4) 0.4642(4) 0.0400(13) Uani 1 2 d . . .
C14 C -0.5001(6) 0.7906(4) 0.4615(4) 0.0336(11) Uani 1 2 d . . .
C15 C 0.0370(5) 0.3384(4) 0.0669(4) 0.0288(10) Uani 1 2 d . . .
C16 C 0.0644(7) 0.2506(4) 0.1080(4) 0.0452(14) Uani 1 2 d . . .
C17 C 0.1253(8) 0.2578(5) 0.2021(4) 0.0466(15) Uani 1 2 d . . .
C18 C 0.1553(10) 0.1788(6) 0.2422(5) 0.066(2) Uani 1 2 d . . .
C19 C 0.168(2) 0.1043(12) 0.1866(12) 0.060(4) Uani 0.5 2 d . . .
C20 C 0.089(2) 0.0830(12) 0.1981(13) 0.064(5) Uani 0.5 2 d . . .
C21 C 0.1248(18) 0.1026(11) 0.0889(10) 0.059(4) Uani 0.5 2 d . . .
C22 C 0.004(2) 0.0697(11) 0.1015(14) 0.072(4) Uani 0.5 2 d . . .
C23 C 0.0822(16) 0.1776(9) 0.0495(9) 0.043(3) Uani 0.5 2 d . . .
C24 C -0.0117(17) 0.1520(10) 0.0579(11) 0.057(4) Uani 0.5 2 d . . .
C25 C 0.2761(5) 0.5816(4) 0.0298(3) 0.0272(10) Uani 1 2 d . . .
C26 C 0.4293(6) 0.6249(4) 0.0445(4) 0.0344(11) Uani 1 2 d . . .
C27 C 0.4769(6) 0.6033(5) -0.0254(4) 0.0361(12) Uani 1 2 d . . .
C28 C 0.6198(7) 0.6399(6) -0.0087(4) 0.0482(15) Uani 1 2 d . . .
C29 C 0.7217(7) 0.6986(7) 0.0731(5) 0.065(2) Uani 1 2 d . . .
C30 C 0.6747(7) 0.7216(7) 0.1422(5) 0.064(2) Uani 1 2 d . . .
C31 C 0.5308(6) 0.6847(5) 0.1281(4) 0.0465(15) Uani 1 2 d . . .
C32 C -0.0490(5) 0.7123(4) 0.3590(3) 0.0251(10) Uani 1 2 d . . .
C33 C -0.0229(5) 0.6231(4) 0.3525(3) 0.0241(9) Uani 1 2 d . . .
C34 C 0.0171(5) 0.6071(3) 0.2779(3) 0.0246(9) Uani 1 2 d . . .
C35 C -0.0130(5) 0.5595(3) 0.4273(3) 0.0216(9) Uani 1 2 d . . .
C36 C 0.0654(5) 0.4965(4) 0.4371(3) 0.0241(10) Uani 1 2 d . . .
C37 C -0.0797(5) 0.5611(4) 0.4912(3) 0.0251(10) Uani 1 2 d . . .
C38 C -0.2294(7) 0.6273(5) 0.5391(4) 0.0432(14) Uani 1 2 d . . .
C39 C 0.4645(12) 0.5059(9) 0.7010(6) 0.103(4) Uani 1 2 d . . .
C40 C 0.3023(10) 0.8214(6) 0.2181(6) 0.072(2) Uani 1 2 d . . .
H3 H 0.2487 0.9983 0.82131 0.0884 Uiso 1 2 calc R . .
H5 H 0.34061 0.76209 0.92914 0.1082 Uiso 1 2 calc R . .
H7 H 0.11999 0.73374 0.65334 0.0606 Uiso 1 2 calc R . .
H10 H -0.36758 0.99629 0.61233 0.0374 Uiso 1 2 calc R . .
H12 H -0.76769 0.78251 0.52287 0.0475 Uiso 1 2 calc R . .
H13 H -0.70307 0.69102 0.4271 0.0480 Uiso 1 2 calc R . .
H14 H -0.47521 0.75411 0.42204 0.0404 Uiso 1 2 calc R . .
H17 H 0.14728 0.31846 0.24067 0.0559 Uiso 1 2 calc R . .
H27 H 0.40992 0.56363 -0.0834 0.0434 Uiso 1 2 calc R . .
H29 H 0.82097 0.72274 0.08252 0.0777 Uiso 1 2 calc R . .
H30 H 0.74271 0.76302 0.19914 0.0770 Uiso 1 2 calc R . .
H31 H 0.5003 0.7001 0.17585 0.0558 Uiso 1 2 calc R . .
H36 H 0.10978 0.49293 0.39382 0.0289 Uiso 1 2 calc R . .
H38A H -0.28318 0.67215 0.51962 0.0519 Uiso 1 2 calc R . .
H38B H -0.2955 0.55992 0.53933 0.0519 Uiso 1 2 calc R . .
H38C H -0.15651 0.65456 0.60186 0.0519 Uiso 1 2 calc R . .
H39A H 0.48814 0.52681 0.76793 0.1237 Uiso 1 2 calc R . .
H39B H 0.3676 0.45218 0.67614 0.1237 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2898(7) yes . 2_576
Ru1 O1 2.018(3) yes . .
Ru1 O2 2.022(4) yes . 2_576
Ru1 O3 2.025(4) yes . .
Ru1 O4 2.025(4) yes . 2_576
Ru1 N1 2.230(5) yes . .
Ru2 Ru2 2.2942(7) yes . 2_565
Ru2 O5 2.019(4) yes . .
Ru2 O6 2.041(4) yes . 2_565
Ru2 O7 2.022(4) yes . .
Ru2 O8 2.024(4) yes . 2_565
Ru2 N2 2.231(4) yes . .
Cl1 C39 1.775(12) yes . .
Cl2 C39 1.735(15) yes . .
Cl3 C40 1.781(12) yes . .
Cl4 Cl5 1.226(13) yes . .
Cl4 C40 1.714(11) yes . .
Cl5 C40 1.464(15) yes . .
F1 C4 1.338(16) yes . .
F2 C6 1.370(13) yes . .
F3 C11 1.372(9) yes . .
F4 C18 1.286(9) yes . .
F5 C22 1.25(2) yes . .
F6 C28 1.364(9) yes . .
O1 C1 1.257(6) yes . .
O2 C1 1.292(7) yes . .
O3 C8 1.264(7) yes . .
O4 C8 1.283(5) yes . .
O5 C15 1.263(7) yes . .
O6 C15 1.285(6) yes . .
O7 C25 1.272(7) yes . .
O8 C25 1.280(5) yes . .
O9 C37 1.379(8) yes . .
O9 C38 1.409(9) yes . .
N1 C32 1.156(8) yes . .
N2 C34 1.160(8) yes . .
C1 C2 1.488(8) yes . .
C2 C3 1.355(9) yes . .
C2 C7 1.421(11) yes . .
C3 C4 1.396(13) yes . .
C4 C5 1.356(15) yes . .
C5 C6 1.380(12) yes . .
C6 C7 1.363(12) yes . .
C8 C9 1.472(7) yes . .
C9 C10 1.396(9) yes . .
C9 C14 1.388(6) yes . .
C10 C11 1.370(8) yes . .
C11 C12 1.368(7) yes . .
C12 C13 1.402(11) yes . .
C13 C14 1.369(9) yes . .
C15 C16 1.482(9) yes . .
C16 C17 1.359(9) yes . .
C16 C23 1.466(18) yes . .
C16 C24 1.410(14) yes . .
C17 C18 1.373(12) yes . .
C18 C19 1.42(2) yes . .
C18 C20 1.344(17) yes . .
C19 C20 0.87(3) yes . .
C19 C21 1.42(2) yes . .
C19 C22 1.68(2) yes . .
C20 C21 1.86(3) yes . .
C20 C22 1.43(3) yes . .
C21 C22 1.29(3) yes . .
C21 C23 1.37(2) yes . .
C21 C24 1.75(3) yes . .
C22 C23 1.82(2) yes . .
C22 C24 1.39(2) yes . .
C23 C24 1.00(3) yes . .
C25 C26 1.467(8) yes . .
C26 C27 1.409(10) yes . .
C26 C31 1.394(7) yes . .
C27 C28 1.356(9) yes . .
C28 C29 1.371(8) yes . .
C29 C30 1.400(13) yes . .
C30 C31 1.376(9) yes . .
C32 C33 1.396(8) yes . .
C33 C34 1.397(8) yes . .
C33 C35 1.478(7) yes . .
C35 C36 1.396(8) yes . .
C35 C37 1.403(8) yes . .
C36 C37 1.387(7) yes . 2_566
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C17 H17 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C36 H36 0.950 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 88.59(10) yes 2_576 . .
Ru1 Ru1 O2 90.01(11) yes 2_576 . 2_576
Ru1 Ru1 O3 89.69(10) yes 2_576 . .
Ru1 Ru1 O4 88.86(10) yes 2_576 . 2_576
Ru1 Ru1 N1 176.35(11) yes 2_576 . .
O1 Ru1 O2 178.48(17) yes . . 2_576
O1 Ru1 O3 90.10(14) yes . . .
O1 Ru1 O4 89.87(14) yes . . 2_576
O1 Ru1 N1 87.82(15) yes . . .
O2 Ru1 O3 89.30(15) yes 2_576 . .
O2 Ru1 O4 90.69(15) yes 2_576 . 2_576
O2 Ru1 N1 93.59(15) yes 2_576 . .
O3 Ru1 O4 178.55(14) yes . . 2_576
O3 Ru1 N1 90.97(16) yes . . .
O4 Ru1 N1 90.47(16) yes 2_576 . .
Ru2 Ru2 O5 88.78(10) yes 2_565 . .
Ru2 Ru2 O6 89.84(10) yes 2_565 . 2_565
Ru2 Ru2 O7 89.94(11) yes 2_565 . .
Ru2 Ru2 O8 88.50(11) yes 2_565 . 2_565
Ru2 Ru2 N2 174.52(10) yes 2_565 . .
O5 Ru2 O6 178.52(17) yes . . 2_565
O5 Ru2 O7 90.41(15) yes . . .
O5 Ru2 O8 89.97(15) yes . . 2_565
O5 Ru2 N2 88.01(16) yes . . .
O6 Ru2 O7 89.04(15) yes 2_565 . .
O6 Ru2 O8 90.55(15) yes 2_565 . 2_565
O6 Ru2 N2 93.41(16) yes 2_565 . .
O7 Ru2 O8 178.39(14) yes . . 2_565
O7 Ru2 N2 94.52(15) yes . . .
O8 Ru2 N2 87.05(15) yes 2_565 . .
Cl5 Cl4 C40 56.9(7) yes . . .
Cl4 Cl5 C40 78.6(7) yes . . .
Ru1 O1 C1 120.4(3) yes . . .
Ru1 O2 C1 117.9(3) yes 2_576 . .
Ru1 O3 C8 119.0(3) yes . . .
Ru1 O4 C8 119.4(4) yes 2_576 . .
Ru2 O5 C15 120.2(3) yes . . .
Ru2 O6 C15 117.5(4) yes 2_565 . .
Ru2 O7 C25 118.8(3) yes . . .
Ru2 O8 C25 120.0(4) yes 2_565 . .
C37 O9 C38 118.9(5) yes . . .
Ru1 N1 C32 147.7(3) yes . . .
Ru2 N2 C34 156.5(3) yes . . .
O1 C1 O2 123.0(5) yes . . .
O1 C1 C2 120.0(5) yes . . .
O2 C1 C2 117.0(5) yes . . .
C1 C2 C3 120.7(7) yes . . .
C1 C2 C7 118.8(5) yes . . .
C3 C2 C7 120.5(7) yes . . .
C2 C3 C4 119.0(8) yes . . .
F1 C4 C3 115.7(12) yes . . .
F1 C4 C5 122.9(12) yes . . .
C3 C4 C5 121.3(8) yes . . .
C4 C5 C6 119.4(9) yes . . .
F2 C6 C5 121.4(9) yes . . .
F2 C6 C7 117.2(8) yes . . .
C5 C6 C7 121.3(9) yes . . .
C2 C7 C6 118.5(7) yes . . .
O3 C8 O4 123.1(5) yes . . .
O3 C8 C9 119.2(4) yes . . .
O4 C8 C9 117.7(5) yes . . .
C8 C9 C10 120.1(4) yes . . .
C8 C9 C14 120.2(5) yes . . .
C10 C9 C14 119.7(5) yes . . .
C9 C10 C11 118.3(4) yes . . .
F3 C11 C10 116.9(4) yes . . .
F3 C11 C12 120.0(6) yes . . .
C10 C11 C12 123.1(7) yes . . .
C11 C12 C13 118.0(6) yes . . .
C12 C13 C14 120.3(5) yes . . .
C9 C14 C13 120.5(6) yes . . .
O5 C15 O6 123.6(5) yes . . .
O5 C15 C16 117.2(5) yes . . .
O6 C15 C16 119.2(5) yes . . .
C15 C16 C17 119.6(6) yes . . .
C15 C16 C23 117.4(7) yes . . .
C15 C16 C24 120.9(8) yes . . .
C17 C16 C23 118.2(8) yes . . .
C17 C16 C24 116.2(8) yes . . .
C23 C16 C24 40.5(10) yes . . .
C16 C17 C18 120.9(7) yes . . .
F4 C18 C17 121.4(8) yes . . .
F4 C18 C19 119.5(11) yes . . .
F4 C18 C20 109.2(10) yes . . .
C17 C18 C19 118.4(10) yes . . .
C17 C18 C20 122.4(10) yes . . .
C19 C18 C20 36.7(13) yes . . .
C18 C19 C20 66.9(18) yes . . .
C18 C19 C21 119.9(16) yes . . .
C18 C19 C22 98.1(15) yes . . .
C20 C19 C21 106.2(19) yes . . .
C20 C19 C22 57.9(17) yes . . .
C21 C19 C22 48.3(12) yes . . .
C18 C20 C19 76.4(16) yes . . .
C18 C20 C21 98.8(12) yes . . .
C18 C20 C22 116.0(15) yes . . .
C19 C20 C21 47.0(15) yes . . .
C19 C20 C22 91(2) yes . . .
C21 C20 C22 43.9(12) yes . . .
C19 C21 C20 26.8(11) yes . . .
C19 C21 C22 76.7(15) yes . . .
C19 C21 C23 119.7(16) yes . . .
C19 C21 C24 105.4(16) yes . . .
C20 C21 C22 49.9(12) yes . . .
C20 C21 C23 110.9(16) yes . . .
C20 C21 C24 85.4(13) yes . . .
C22 C21 C23 86.4(16) yes . . .
C22 C21 C24 51.8(12) yes . . .
C23 C21 C24 34.6(10) yes . . .
F5 C22 C19 118.1(18) yes . . .
F5 C22 C20 108.1(18) yes . . .
F5 C22 C21 115(2) yes . . .
F5 C22 C23 136(2) yes . . .
F5 C22 C24 129.5(17) yes . . .
C19 C22 C20 31.2(13) yes . . .
C19 C22 C21 55.0(12) yes . . .
C19 C22 C23 86.7(10) yes . . .
C19 C22 C24 110.3(12) yes . . .
C20 C22 C21 86.3(15) yes . . .
C20 C22 C23 110.2(11) yes . . .
C20 C22 C24 120.9(14) yes . . .
C21 C22 C23 48.6(11) yes . . .
C21 C22 C24 81.3(15) yes . . .
C23 C22 C24 32.7(11) yes . . .
C16 C23 C21 118.8(12) yes . . .
C16 C23 C22 94.3(11) yes . . .
C16 C23 C24 66.7(13) yes . . .
C21 C23 C22 45.0(11) yes . . .
C21 C23 C24 94.0(16) yes . . .
C22 C23 C24 49.0(13) yes . . .
C16 C24 C21 100.7(10) yes . . .
C16 C24 C22 119.9(12) yes . . .
C16 C24 C23 72.8(11) yes . . .
C21 C24 C22 46.9(12) yes . . .
C21 C24 C23 51.4(13) yes . . .
C22 C24 C23 98.3(19) yes . . .
O7 C25 O8 122.7(5) yes . . .
O7 C25 C26 119.5(4) yes . . .
O8 C25 C26 117.8(5) yes . . .
C25 C26 C27 119.9(4) yes . . .
C25 C26 C31 121.3(6) yes . . .
C27 C26 C31 118.7(5) yes . . .
C26 C27 C28 119.1(5) yes . . .
F6 C28 C27 117.6(5) yes . . .
F6 C28 C29 119.1(6) yes . . .
C27 C28 C29 123.3(7) yes . . .
C28 C29 C30 117.8(6) yes . . .
C29 C30 C31 120.5(6) yes . . .
C26 C31 C30 120.6(7) yes . . .
N1 C32 C33 179.1(6) yes . . .
C32 C33 C34 115.0(5) yes . . .
C32 C33 C35 122.5(5) yes . . .
C34 C33 C35 121.7(5) yes . . .
N2 C34 C33 178.9(5) yes . . .
C33 C35 C36 120.5(5) yes . . .
C33 C35 C37 121.7(5) yes . . .
C36 C35 C37 117.8(4) yes . . .
C35 C36 C37 121.2(5) yes . . 2_566
O9 C37 C35 115.9(4) yes . . .
O9 C37 C36 123.1(5) yes . . 2_566
C35 C37 C36 121.0(5) yes . . 2_566
Cl1 C39 Cl2 112.0(7) yes . . .
Cl3 C40 Cl4 114.1(6) yes . . .
Cl3 C40 Cl5 120.4(8) yes . . .
Cl4 C40 Cl5 44.5(6) yes . . .
C2 C3 H3 120.481 no . . .
C4 C3 H3 120.483 no . . .
C4 C5 H5 120.324 no . . .
C6 C5 H5 120.313 no . . .
C2 C7 H7 120.755 no . . .
C6 C7 H7 120.762 no . . .
C9 C10 H10 120.830 no . . .
C11 C10 H10 120.824 no . . .
C11 C12 H12 121.012 no . . .
C13 C12 H12 121.013 no . . .
C12 C13 H13 119.842 no . . .
C14 C13 H13 119.838 no . . .
C9 C14 H14 119.731 no . . .
C13 C14 H14 119.740 no . . .
C16 C17 H17 119.521 no . . .
C18 C17 H17 119.533 no . . .
C26 C27 H27 120.468 no . . .
C28 C27 H27 120.451 no . . .
C28 C29 H29 121.080 no . . .
C30 C29 H29 121.079 no . . .
C29 C30 H30 119.764 no . . .
C31 C30 H30 119.761 no . . .
C26 C31 H31 119.718 no . . .
C30 C31 H31 119.723 no . . .
C35 C36 H36 119.422 no . . .
C37 C36 H36 119.422 no 2_566 . .
O9 C38 H38A 109.471 no . . .
O9 C38 H38B 109.467 no . . .
O9 C38 H38C 109.466 no . . .
H38A C38 H38B 109.478 no . . .
H38A C38 H38C 109.475 no . . .
H38B C38 H38C 109.471 no . . .
Cl1 C39 H39A 109.206 no . . .
Cl1 C39 H39B 109.202 no . . .
Cl2 C39 H39A 109.208 no . . .
Cl2 C39 H39B 109.209 no . . .
H39A C39 H39B 107.910 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 C2 3.556(15) no . .
F1 C24 3.57(3) no . 2_566
F2 C34 3.443(8) no . 2_566
F2 C36 3.568(8) no . 2_566
F4 O1 3.448(9) no . 2_566
F4 O2 3.465(7) no . 2_566
F4 O3 3.241(7) no . 2_566
F4 O4 3.212(7) no . 2_566
F4 C1 3.191(9) no . 2_566
F4 C2 3.496(10) no . 2_566
F4 C8 2.855(8) no . 2_566
F4 C9 2.993(8) no . 2_566
F4 C10 3.431(10) no . 2_566
F4 C16 3.548(8) no . .
F4 C22 3.433(18) no . .
F4 C38 3.216(10) no . 2_566
F5 C3 3.48(3) no . 2_566
F5 C18 3.387(18) no . .
O1 O9 3.431(5) no . .
O1 C3 3.598(8) no . .
O1 C7 2.807(8) no . .
O1 C8 3.487(7) no . .
O1 C8 3.498(6) no . 2_576
O1 C32 3.440(6) no . .
O2 C3 2.767(9) no . .
O2 C8 3.538(5) no . .
O2 C8 3.484(7) no . 2_576
O2 C20 3.53(2) no . 2_566
O3 C1 3.521(5) no . .
O3 C1 3.490(6) no . 2_576
O3 C14 2.789(7) no . .
O4 C1 3.509(7) no . .
O4 C1 3.482(7) no . 2_576
O4 C10 2.771(7) no . .
O5 C17 2.739(8) no . .
O5 C24 3.573(15) no . .
O5 C25 3.488(6) no . .
O5 C25 3.507(6) no . 2_565
O6 C23 2.801(15) no . .
O6 C24 2.912(15) no . .
O6 C25 3.547(5) no . .
O6 C25 3.498(8) no . 2_565
O7 C15 3.523(6) no . .
O7 C15 3.498(6) no . 2_565
O7 C31 2.818(7) no . .
O8 C15 3.497(7) no . .
O8 C15 3.493(8) no . 2_565
O8 C27 2.768(7) no . .
O8 C34 3.551(5) no . 2_565
O9 N1 3.050(6) no . .
O9 C32 2.634(7) no . .
O9 C33 2.784(8) no . .
N1 C34 3.382(8) no . .
N1 C35 3.576(7) no . .
N2 C32 3.395(8) no . .
N2 C35 3.558(7) no . .
C2 C5 2.759(12) no . .
C2 C18 3.541(13) no . 2_566
C2 C20 3.60(3) no . 2_566
C3 C6 2.759(13) no . .
C3 C20 3.42(3) no . 2_566
C3 C22 3.33(3) no . 2_566
C4 C7 2.754(11) no . .
C4 C24 3.39(2) no . 2_566
C9 C12 2.782(8) no . .
C10 C13 2.776(7) no . .
C11 C14 2.735(10) no . .
C16 C19 2.78(2) no . .
C16 C20 2.826(19) no . .
C17 C21 2.790(19) no . .
C17 C22 2.718(17) no . .
C18 C23 2.806(15) no . .
C18 C24 2.729(16) no . .
C26 C29 2.795(9) no . .
C27 C30 2.771(8) no . .
C28 C31 2.738(11) no . .
C32 C37 3.006(7) no . .
C34 C36 2.934(7) no . .
C35 C35 2.831(7) no . 2_566
C36 C36 2.769(8) no . 2_566
C36 C38 2.818(10) no . 2_566
C37 C37 2.770(8) no . 2_566
Cl1 C13 3.512(8) no . 1_655
Cl2 O7 3.487(4) no . 2_666
Cl3 N1 3.569(6) no . .
Cl3 N2 3.405(5) no . .
Cl3 C32 3.556(6) no . .
Cl3 C34 3.458(5) no . .
Cl4 F1 2.820(18) no . 1_554
Cl5 F3 2.721(11) no . 2_576
F1 Cl4 2.820(18) no . 1_556
F1 F1 2.28(2) no . 2_677
F1 C4 3.294(16) no . 2_677
F2 O8 3.258(10) no . 1_556
F2 C27 3.503(10) no . 1_556
F3 Cl5 2.721(11) no . 2_576
F3 O1 3.146(5) no . 1_455
F3 O2 3.536(7) no . 1_455
F3 O4 3.235(5) no . 2_476
F3 C1 2.993(7) no . 1_455
F3 C2 3.095(9) no . 1_455
F3 C7 3.476(9) no . 1_455
F3 C8 3.137(7) no . 2_476
F3 C9 3.302(7) no . 2_476
F5 F5 3.06(4) no . 2_555
F5 C21 2.53(3) no . 2_555
F5 C22 3.12(4) no . 2_555
F5 C23 2.82(3) no . 2_555
F5 C24 3.22(3) no . 2_555
F6 O5 3.479(6) no . 2_665
F6 O6 3.162(5) no . 2_665
F6 O7 3.590(7) no . 2_665
F6 O8 3.230(6) no . 2_665
F6 C15 2.984(7) no . 2_665
F6 C16 3.099(8) no . 2_665
F6 C17 3.541(9) no . 2_665
F6 C23 3.172(13) no . 2_665
F6 C25 3.108(8) no . 2_665
F6 C26 3.300(8) no . 2_665
F6 C27 3.591(7) no . 2_665
F6 C39 3.362(9) no . 1_554
O1 F3 3.146(5) no . 1_655
O1 C12 3.520(9) no . 1_655
O2 F3 3.536(7) no . 1_655
O4 F3 3.235(5) no . 2_476
O4 C11 3.491(7) no . 2_476
O4 C12 3.554(8) no . 2_476
O5 F6 3.479(6) no . 2_665
O6 F6 3.162(5) no . 2_665
O6 C29 3.472(10) no . 2_665
O6 C40 3.600(7) no . 2_565
O7 Cl2 3.487(4) no . 2_666
O7 F6 3.590(7) no . 2_665
O7 C40 3.386(10) no . .
O8 F2 3.258(10) no . 1_554
O8 F6 3.230(6) no . 2_665
O8 C28 3.560(10) no . 2_665
O9 C39 3.316(9) no . 2_566
N1 Cl3 3.569(6) no . .
N1 C30 3.431(7) no . 1_455
N2 Cl3 3.405(5) no . .
N2 C40 3.417(9) no . .
C1 F3 2.993(7) no . 1_655
C2 F3 3.095(9) no . 1_655
C4 F1 3.294(16) no . 2_677
C7 F3 3.476(9) no . 1_655
C8 F3 3.137(7) no . 2_476
C9 F3 3.302(7) no . 2_476
C9 C11 3.557(8) no . 2_476
C10 C10 3.212(8) no . 2_476
C10 C11 3.363(8) no . 2_476
C11 O4 3.491(7) no . 2_476
C11 C9 3.557(8) no . 2_476
C11 C10 3.363(8) no . 2_476
C12 O1 3.520(9) no . 1_455
C12 O4 3.554(8) no . 2_476
C13 Cl1 3.512(8) no . 1_455
C15 F6 2.984(7) no . 2_665
C16 F6 3.099(8) no . 2_665
C17 F6 3.541(9) no . 2_665
C21 F5 2.53(3) no . 2_555
C21 C21 3.548(17) no . 2_555
C21 C22 3.35(2) no . 2_555
C22 F5 3.12(4) no . 2_555
C22 C21 3.35(2) no . 2_555
C23 F5 2.82(3) no . 2_555
C23 F6 3.172(13) no . 2_665
C23 C29 3.373(18) no . 2_665
C24 F5 3.22(3) no . 2_555
C25 F6 3.108(8) no . 2_665
C26 F6 3.300(8) no . 2_665
C27 F2 3.503(10) no . 1_554
C27 F6 3.591(7) no . 2_665
C27 C27 3.208(10) no . 2_665
C27 C28 3.367(10) no . 2_665
C28 O8 3.560(10) no . 2_665
C28 C27 3.367(10) no . 2_665
C29 O6 3.472(10) no . 2_665
C29 C23 3.373(18) no . 2_665
C30 N1 3.431(7) no . 1_655
C32 Cl3 3.556(6) no . .
C34 Cl3 3.458(5) no . .
C39 F6 3.362(9) no . 1_556
C39 O9 3.316(9) no . 2_566
C40 O6 3.600(7) no . 2_565
C40 O7 3.386(10) no . .
C40 N2 3.417(9) no . .
F1 H3 2.4900 no . .
F1 H5 2.5826 no . .
F2 H5 2.5976 no . .
F2 H7 2.5077 no . .
F2 H36 3.4531 no . 2_566
F3 H10 2.5108 no . .
F3 H12 2.5714 no . .
F4 H10 3.5422 no . 2_566
F4 H17 2.5311 no . .
F4 H38A 2.7749 no . 2_566
F4 H38C 2.7667 no . 2_566
F5 H3 3.0049 no . 2_566
F6 H27 2.5003 no . .
F6 H29 2.5526 no . .
O1 H7 2.5210 no . .
O1 H38A 3.5699 no . .
O1 H38C 3.3228 no . .
O2 H3 2.4597 no . .
O3 H14 2.4879 no . .
O3 H38A 2.9108 no . .
O4 H10 2.4809 no . .
O5 H17 2.4208 no . .
O7 H31 2.5286 no . .
O8 H27 2.4736 no . .
O9 H7 3.1639 no . .
O9 H36 2.6267 no . 2_566
N2 H36 3.0823 no . .
C1 H3 2.6365 no . .
C1 H7 2.6694 no . .
C3 H5 3.2581 no . .
C3 H7 3.2663 no . .
C5 H3 3.2532 no . .
C5 H7 3.2508 no . .
C7 H3 3.2740 no . .
C7 H5 3.2457 no . .
C7 H17 3.4759 no . 2_566
C7 H38C 3.0938 no . .
C8 H10 2.6601 no . .
C8 H14 2.6376 no . .
C8 H38A 3.4736 no . .
C9 H13 3.2503 no . .
C9 H38A 3.5777 no . .
C10 H12 3.2623 no . .
C10 H14 3.2649 no . .
C11 H13 3.2346 no . .
C12 H10 3.2609 no . .
C12 H14 3.2607 no . .
C14 H10 3.2703 no . .
C14 H12 3.2637 no . .
C14 H38A 3.1995 no . .
C15 H17 2.6003 no . .
C17 H38C 3.1190 no . 2_566
C18 H38C 3.3432 no . 2_566
C19 H17 3.2419 no . .
C20 H3 3.2804 no . 2_566
C20 H17 3.2046 no . .
C22 H3 3.1753 no . 2_566
C23 H17 3.2654 no . .
C24 H17 3.1968 no . .
C25 H27 2.6617 no . .
C25 H31 2.6613 no . .
C26 H30 3.2609 no . .
C27 H29 3.2527 no . .
C27 H31 3.2721 no . .
C28 H30 3.2339 no . .
C29 H27 3.2509 no . .
C29 H31 3.2658 no . .
C31 H27 3.2745 no . .
C31 H29 3.2706 no . .
C33 H36 2.6502 no . .
C34 H36 2.6068 no . .
C35 H36 3.2793 no . 2_566
C36 H7 3.1851 no . 2_566
C36 H38B 2.7382 no . 2_566
C36 H38C 2.7708 no . 2_566
C37 H7 3.0703 no . .
C37 H36 3.2583 no . .
C37 H38A 3.2115 no . .
C37 H38B 2.6396 no . .
C37 H38C 2.6395 no . .
C38 H7 3.2911 no . .
C38 H17 3.2173 no . 2_566
C38 H36 2.5008 no . 2_566
H7 H36 3.2042 no . 2_566
H7 H38C 2.5849 no . .
H12 H13 2.3639 no . .
H13 H14 2.3131 no . .
H14 H38A 2.7154 no . .
H17 H38A 3.4654 no . 2_566
H17 H38B 3.3624 no . 2_566
H17 H38C 2.4192 no . 2_566
H29 H30 2.3623 no . .
H30 H31 2.3185 no . .
H36 H38A 3.4729 no . 2_566
H36 H38B 2.2744 no . 2_566
H36 H38C 2.3110 no . 2_566
Cl1 H13 3.5816 no . 1_655
Cl1 H38B 3.2062 no . 2_566
Cl2 H13 3.5114 no . 2_566
Cl2 H14 3.0746 no . 2_566
Cl2 H17 3.3062 no . 2_666
Cl2 H31 3.2148 no . 2_666
Cl2 H38B 3.1449 no . 1_655
Cl3 H10 2.8635 no . 2_576
Cl3 H29 3.3892 no . 1_455
Cl4 H5 3.5001 no . 1_554
Cl4 H31 3.3641 no . .
Cl5 H3 3.4892 no . 2_676
Cl5 H10 3.3238 no . 2_576
Cl5 H31 3.3100 no . .
F2 H27 2.8885 no . 1_556
F3 H7 3.5934 no . 1_455
F5 H29 3.4294 no . 1_445
F6 H39A 2.4617 no . 1_554
O1 H12 2.7772 no . 1_655
O2 H30 3.4280 no . 2_676
O4 H12 3.3965 no . 2_476
O6 H29 2.7176 no . 2_665
O8 H5 3.2641 no . 1_554
O8 H29 3.5432 no . 2_665
O9 H39B 2.5048 no . 2_566
N1 H12 3.3330 no . 1_655
N1 H30 2.5684 no . 1_455
N2 H13 3.2928 no . 1_655
C1 H12 3.4976 no . 1_655
C7 H12 3.2454 no . 1_655
C9 H10 3.5798 no . 2_476
C10 H10 3.3189 no . 2_476
C11 H10 3.2673 no . 2_476
C12 H7 3.4145 no . 1_455
C12 H10 3.5038 no . 2_476
C15 H29 3.4015 no . 2_665
C16 H29 3.5330 no . 2_665
C23 H29 2.7901 no . 2_665
C24 H29 3.5651 no . 2_665
C25 H5 3.0267 no . 1_554
C26 H5 2.8446 no . 1_554
C26 H27 3.5973 no . 2_665
C27 H5 3.0452 no . 1_554
C27 H27 3.2566 no . 2_665
C27 H39A 3.4086 no . 1_554
C28 H27 3.2161 no . 2_665
C28 H39A 3.3806 no . 1_554
C29 H27 3.5404 no . 2_665
C31 H5 3.4824 no . 1_554
C31 H39A 3.4140 no . 2_666
C32 H12 3.0109 no . 1_655
C32 H13 3.5866 no . 1_655
C32 H30 2.9888 no . 1_455
C32 H39B 3.2539 no . 2_566
C33 H12 3.1894 no . 1_655
C33 H13 2.9824 no . 1_655
C33 H39B 3.3184 no . 2_566
C34 H13 2.8989 no . 1_655
C35 H12 3.2628 no . 1_655
C35 H13 3.1954 no . 1_655
C35 H39B 3.5007 no . 2_566
C36 H13 3.0680 no . 1_655
C37 H12 3.5974 no . 1_655
C37 H39B 3.2050 no . 2_566
C38 H39B 3.1448 no . 2_566
C39 H31 3.5775 no . 2_666
C39 H38B 3.4735 no . 2_566
C40 H10 3.3706 no . 2_576
C40 H31 3.3472 no . .
H3 Cl5 3.4892 no . 2_676
H3 H30 3.3885 no . 2_676
H5 Cl4 3.5001 no . 1_556
H5 O8 3.2641 no . 1_556
H5 C25 3.0267 no . 1_556
H5 C26 2.8446 no . 1_556
H5 C27 3.0452 no . 1_556
H5 C31 3.4824 no . 1_556
H5 H27 3.1681 no . 1_556
H7 F3 3.5934 no . 1_655
H7 C12 3.4145 no . 1_655
H7 H12 2.6665 no . 1_655
H10 Cl3 2.8635 no . 2_576
H10 Cl5 3.3238 no . 2_576
H10 C9 3.5798 no . 2_476
H10 C10 3.3189 no . 2_476
H10 C11 3.2673 no . 2_476
H10 C12 3.5038 no . 2_476
H10 C40 3.3706 no . 2_576
H12 O1 2.7772 no . 1_455
H12 O4 3.3965 no . 2_476
H12 N1 3.3330 no . 1_455
H12 C1 3.4976 no . 1_455
H12 C7 3.2454 no . 1_455
H12 C32 3.0109 no . 1_455
H12 C33 3.1894 no . 1_455
H12 C35 3.2628 no . 1_455
H12 C37 3.5974 no . 1_455
H12 H7 2.6665 no . 1_455
H13 Cl1 3.5816 no . 1_455
H13 Cl2 3.5114 no . 2_566
H13 N2 3.2928 no . 1_455
H13 C32 3.5866 no . 1_455
H13 C33 2.9824 no . 1_455
H13 C34 2.8989 no . 1_455
H13 C35 3.1954 no . 1_455
H13 C36 3.0680 no . 1_455
H13 H36 2.7604 no . 1_455
H14 Cl2 3.0746 no . 2_566
H17 Cl2 3.3062 no . 2_666
H27 F2 2.8885 no . 1_554
H27 C26 3.5973 no . 2_665
H27 C27 3.2566 no . 2_665
H27 C28 3.2161 no . 2_665
H27 C29 3.5404 no . 2_665
H27 H5 3.1681 no . 1_554
H27 H27 3.5673 no . 2_665
H27 H39A 2.7933 no . 1_554
H29 Cl3 3.3892 no . 1_655
H29 F5 3.4294 no . 1_665
H29 O6 2.7176 no . 2_665
H29 O8 3.5432 no . 2_665
H29 C15 3.4015 no . 2_665
H29 C16 3.5330 no . 2_665
H29 C23 2.7901 no . 2_665
H29 C24 3.5651 no . 2_665
H30 O2 3.4280 no . 2_676
H30 N1 2.5684 no . 1_655
H30 C32 2.9888 no . 1_655
H30 H3 3.3885 no . 2_676
H31 Cl2 3.2148 no . 2_666
H31 Cl4 3.3641 no . .
H31 Cl5 3.3100 no . .
H31 C39 3.5775 no . 2_666
H31 C40 3.3472 no . .
H31 H39A 3.3886 no . 2_666
H31 H39B 3.4545 no . 2_666
H36 H13 2.7604 no . 1_655
H38A H39B 3.1551 no . 2_566
H38B Cl1 3.2062 no . 2_566
H38B Cl2 3.1449 no . 1_455
H38B C39 3.4735 no . 2_566
H38B H39B 3.1370 no . 2_566
H39A F6 2.4617 no . 1_556
H39A C27 3.4086 no . 1_556
H39A C28 3.3806 no . 1_556
H39A C31 3.4140 no . 2_666
H39A H27 2.7933 no . 1_556
H39A H31 3.3886 no . 2_666
H39B O9 2.5048 no . 2_566
H39B C32 3.2539 no . 2_566
H39B C33 3.3184 no . 2_566
H39B C35 3.5007 no . 2_566
H39B C37 3.2050 no . 2_566
H39B C38 3.1448 no . 2_566
H39B H31 3.4545 no . 2_666
H39B H38A 3.1551 no . 2_566
H39B H38B 3.1370 no . 2_566

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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__100701_kubo
_database_code_depnum_ccdc_archive 'CCDC 1050724'
_audit_update_record             
;
2015-02-20 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C74 H48 Cl8 F8 N4 O18 Ru4'
_chemical_formula_moiety         'C74 H48 Cl8 F8 N4 O18 Ru4'
_chemical_formula_weight         2121.10
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.994(3)
_cell_length_b                   14.265(5)
_cell_length_c                   14.433(4)
_cell_angle_alpha                82.602(9)
_cell_angle_beta                 79.222(8)
_cell_angle_gamma                82.472(8)
_cell_volume                     1992.5(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6181
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.033
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048.00
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.964

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            13300
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6825
_reflns_number_gt                5571
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1611
_refine_ls_number_restraints     302
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6823
_refine_ls_number_parameters     586
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1080P)²+2.5106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.100
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru(1) Ru 0.42952(4) 0.47685(3) 0.06857(3) 0.02628(16) Uani 1.0 2 d . . .
Ru(2) Ru 0.05668(4) 0.06433(2) 0.46867(3) 0.02499(16) Uani 1.0 2 d . . .
Cl(1) Cl 0.7505(4) 0.49061(19) 0.3670(3) 0.0927(8) Uani 0.9000 2 d . . .
Cl(2) Cl 0.7851(3) 0.5974(2) 0.1825(3) 0.0909(8) Uani 0.9000 2 d . . .
Cl(3) Cl 0.580(5) 0.519(3) 0.327(2) 0.113(10) Uani 0.1000 2 d . . .
Cl(4) Cl 0.895(3) 0.5602(15) 0.2291(14) 0.087(5) Uani 0.1000 2 d . . .
Cl(5) Cl 0.6518(3) 0.07021(17) 0.2991(2) 0.0775(7) Uani 0.9000 2 d . . .
Cl(6) Cl 0.4495(3) 0.19294(17) 0.20489(19) 0.0803(7) Uani 0.9000 2 d . . .
Cl(7) Cl 0.698(2) 0.0920(16) 0.2254(19) 0.095(9) Uani 0.1000 2 d . . .
Cl(8) Cl 0.3921(17) 0.1135(16) 0.2570(13) 0.069(6) Uani 0.1000 2 d . . .
F(1) F 0.7012(5) 0.3047(4) 0.2561(4) 0.0530(15) Uani 0.6800 2 d . . .
F(2) F 0.9965(11) 0.4139(9) -0.0169(9) 0.054(3) Uani 0.3200 2 d . . .
F(3) F 0.5706(8) 0.2797(5) -0.2461(5) 0.126(3) Uani 1.0 2 d . . .
F(4) F 0.5110(14) -0.0493(10) 0.4212(12) 0.079(5) Uani 0.3200 2 d . . .
F(5) F 0.2688(6) -0.3134(4) 0.5137(6) 0.082(3) Uani 0.6800 2 d . . .
F(6) F 0.1994(15) 0.0123(12) 0.1650(10) 0.087(6) Uani 0.3200 2 d . . .
F(7) F -0.1750(9) -0.1577(6) 0.2587(6) 0.090(3) Uani 0.6800 2 d . . .
O(1) O 0.5961(4) 0.4133(3) 0.1228(3) 0.0313(8) Uani 1.0 2 d . . .
O(2) O 0.7339(4) 0.4583(3) -0.0118(3) 0.0318(8) Uani 1.0 2 d . . .
O(3) O 0.4171(4) 0.3541(3) 0.0164(3) 0.0367(9) Uani 1.0 2 d . . .
O(4) O 0.5557(4) 0.3987(3) -0.1188(3) 0.0361(9) Uani 1.0 2 d . . .
O(5) O 0.2420(4) -0.0197(3) 0.4644(3) 0.0335(9) Uani 1.0 2 d . . .
O(6) O 0.1300(4) -0.1460(3) 0.5267(3) 0.0317(8) Uani 1.0 2 d . . .
O(7) O 0.0537(4) 0.0311(3) 0.3340(3) 0.0301(8) Uani 1.0 2 d . . .
O(8) O -0.0568(4) -0.0966(3) 0.3948(3) 0.0307(8) Uani 1.0 2 d . . .
O(9) O 0.1400(5) 0.5767(3) 0.3316(3) 0.0525(13) Uani 1.0 2 d . . .
N(1) N 0.2951(5) 0.4299(3) 0.2029(4) 0.0368(11) Uani 1.0 2 d . . .
N(2) N 0.1497(5) 0.2009(3) 0.4062(3) 0.0291(10) Uani 1.0 2 d . . .
C(1) C 0.7140(5) 0.4147(4) 0.0708(4) 0.0272(11) Uani 1.0 2 d . . .
C(2) C 0.8323(6) 0.3607(4) 0.1087(4) 0.0312(11) Uani 1.0 2 d . . .
C(3) C 0.8190(6) 0.3045(5) 0.1952(4) 0.0458(15) Uani 1.0 2 d . . .
C(4) C 0.9291(7) 0.2502(5) 0.2276(5) 0.0550(18) Uani 1.0 2 d . . .
C(5) C 1.0586(7) 0.2530(5) 0.1734(5) 0.0473(15) Uani 1.0 2 d . . .
C(6) C 1.0767(6) 0.3125(5) 0.0883(5) 0.0457(14) Uani 1.0 2 d . . .
C(7) C 0.9650(6) 0.3633(4) 0.0558(5) 0.0371(12) Uani 1.0 2 d . . .
C(8) C 0.4843(6) 0.3386(4) -0.0651(5) 0.0401(13) Uani 1.0 2 d . . .
C(9) C 0.4795(8) 0.2415(6) -0.0937(6) 0.0643(18) Uani 1.0 2 d . . .
C(10) C 0.3992(13) 0.1759(6) -0.0185(8) 0.103(4) Uani 1.0 2 d . . .
C(11) C 0.4146(17) 0.0825(9) -0.0362(11) 0.141(5) Uani 1.0 2 d . . .
C(12) C 0.4530(16) 0.0708(10) -0.1303(10) 0.123(4) Uani 1.0 2 d . . .
C(13) C 0.5082(16) 0.1197(10) -0.2006(9) 0.121(4) Uani 1.0 2 d . . .
C(14) C 0.5169(14) 0.2168(8) -0.1741(8) 0.105(4) Uani 1.0 2 d . . .
C(15) C 0.2386(6) -0.1080(4) 0.4931(4) 0.0308(11) Uani 1.0 2 d . . .
C(16) C 0.3714(6) -0.1692(4) 0.4843(4) 0.0348(12) Uani 1.0 2 d . . .
C(17) C 0.4948(7) -0.1296(5) 0.4569(5) 0.0493(15) Uani 1.0 2 d . . .
C(18) C 0.6204(7) -0.1850(5) 0.4469(5) 0.0533(16) Uani 1.0 2 d . . .
C(19) C 0.6244(7) -0.2820(5) 0.4642(6) 0.0549(17) Uani 1.0 2 d . . .
C(20) C 0.5041(7) -0.3238(5) 0.4906(7) 0.064(2) Uani 1.0 2 d . . .
C(21) C 0.3810(7) -0.2678(5) 0.5008(6) 0.0546(18) Uani 1.0 2 d . . .
C(22) C 0.0016(5) -0.0435(4) 0.3252(4) 0.0301(11) Uani 1.0 2 d . . .
C(23) C 0.0140(6) -0.0717(4) 0.2277(4) 0.0387(12) Uani 1.0 2 d . . .
C(24) C 0.1201(10) -0.0464(7) 0.1570(6) 0.080(3) Uani 1.0 2 d . . .
C(25) C 0.1387(14) -0.0786(8) 0.0674(7) 0.114(4) Uani 1.0 2 d . . .
C(26) C 0.0488(13) -0.1345(7) 0.0473(6) 0.094(3) Uani 1.0 2 d . . .
C(27) C -0.0583(10) -0.1601(5) 0.1133(6) 0.0669(19) Uani 1.0 2 d . . .
C(28) C -0.0733(7) -0.1291(5) 0.2044(5) 0.0509(15) Uani 1.0 2 d . . .
C(29) C 0.2288(5) 0.4111(4) 0.2757(4) 0.0276(11) Uani 1.0 2 d . . .
C(30) C 0.1518(5) 0.3807(4) 0.3637(4) 0.0243(10) Uani 1.0 2 d . . .
C(31) C 0.1530(5) 0.2816(4) 0.3850(4) 0.0236(10) Uani 1.0 2 d . . .
C(32) C 0.0766(5) 0.4415(4) 0.4319(4) 0.0266(11) Uani 1.0 2 d . . .
C(33) C 0.0699(6) 0.5431(4) 0.4158(4) 0.0314(12) Uani 1.0 2 d . . .
C(34) C 0.0046(5) 0.4016(4) 0.5183(4) 0.0299(12) Uani 1.0 2 d . . .
C(35) C 0.1145(11) 0.6763(5) 0.3021(6) 0.098(4) Uani 1.0 2 d . . .
C(36) C 0.6590(10) 0.5463(9) 0.2819(7) 0.088(4) Uani 1.0 2 d . . .
C(37) C 0.4893(10) 0.1382(8) 0.3113(7) 0.090(3) Uani 1.0 2 d . . .
H(4) H 0.9162 0.2114 0.2865 0.0660 Uiso 1.0 2 calc R . .
H(5) H 1.1349 0.2146 0.1941 0.0568 Uiso 1.0 2 calc R . .
H(6) H 1.1661 0.3178 0.0529 0.0548 Uiso 1.0 2 calc R . .
H(10) H 0.3424 0.1979 0.0366 0.1231 Uiso 1.0 2 calc R . .
H(11) H 0.4001 0.0311 0.0121 0.1695 Uiso 1.0 2 calc R . .
H(12) H 0.4327 0.0118 -0.1450 0.1474 Uiso 1.0 2 calc R . .
H(13) H 0.5400 0.0991 -0.2617 0.1454 Uiso 1.0 2 calc R . .
H(18) H 0.7030 -0.1560 0.4281 0.0639 Uiso 1.0 2 calc R . .
H(19) H 0.7100 -0.3205 0.4581 0.0659 Uiso 1.0 2 calc R . .
H(20) H 0.5066 -0.3911 0.5016 0.0773 Uiso 1.0 2 calc R . .
H(25) H 0.2141 -0.0617 0.0204 0.1373 Uiso 1.0 2 calc R . .
H(26) H 0.0620 -0.1555 -0.0139 0.1124 Uiso 1.0 2 calc R . .
H(27) H -0.1219 -0.1979 0.0990 0.0802 Uiso 1.0 2 calc R . .
H(34) H 0.0082 0.3343 0.5310 0.0358 Uiso 1.0 2 calc R . .
H(35A) H 0.1974 0.6986 0.2626 0.1174 Uiso 1.0 2 calc R . .
H(35B) H 0.0891 0.7112 0.3581 0.1174 Uiso 1.0 2 calc R . .
H(35C) H 0.0396 0.6870 0.2656 0.1174 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru(1) Ru(1) 2.2810(8) yes . 2_665
Ru(1) O(1) 2.028(4) yes . .
Ru(1) O(2) 2.026(4) yes . 2_665
Ru(1) O(3) 2.020(4) yes . .
Ru(1) O(4) 2.034(5) yes . 2_665
Ru(1) N(1) 2.223(5) yes . .
Ru(2) Ru(2) 2.2813(7) yes . 2_556
Ru(2) O(5) 2.065(4) yes . .
Ru(2) O(6) 2.060(4) yes . 2_556
Ru(2) O(7) 2.066(4) yes . .
Ru(2) O(8) 2.081(4) yes . 2_556
Ru(2) N(2) 2.276(4) yes . .
Cl(1) Cl(3) 1.88(5) yes . .
Cl(1) Cl(4) 2.41(3) yes . .
Cl(1) C(36) 1.719(11) yes . .
Cl(2) Cl(4) 1.40(3) yes . .
Cl(2) C(36) 1.864(11) yes . .
Cl(3) C(36) 1.01(4) yes . .
Cl(4) C(36) 2.36(4) yes . .
Cl(5) Cl(7) 1.10(3) yes . .
Cl(5) C(37) 1.770(10) yes . .
Cl(6) Cl(8) 1.40(2) yes . .
Cl(6) C(37) 1.722(11) yes . .
Cl(7) C(37) 2.28(3) yes . .
Cl(8) C(37) 1.46(3) yes . .
F(1) C(3) 1.331(7) yes . .
F(2) C(7) 1.209(13) yes . .
F(3) C(14) 1.360(13) yes . .
F(4) C(17) 1.212(15) yes . .
F(5) C(21) 1.341(9) yes . .
F(6) C(24) 1.26(2) yes . .
F(7) C(28) 1.242(10) yes . .
O(1) C(1) 1.274(6) yes . .
O(2) C(1) 1.266(6) yes . .
O(3) C(8) 1.272(7) yes . .
O(4) C(8) 1.276(7) yes . .
O(5) C(15) 1.278(6) yes . .
O(6) C(15) 1.264(7) yes . .
O(7) C(22) 1.274(7) yes . .
O(8) C(22) 1.275(6) yes . .
O(9) C(33) 1.349(6) yes . .
O(9) C(35) 1.433(8) yes . .
N(1) C(29) 1.153(7) yes . .
N(2) C(31) 1.156(6) yes . .
C(1) C(2) 1.478(7) yes . .
C(2) C(3) 1.389(8) yes . .
C(2) C(7) 1.404(7) yes . .
C(3) C(4) 1.380(9) yes . .
C(4) C(5) 1.384(9) yes . .
C(5) C(6) 1.397(9) yes . .
C(6) C(7) 1.373(9) yes . .
C(8) C(9) 1.503(11) yes . .
C(9) C(10) 1.519(13) yes . .
C(9) C(14) 1.233(15) yes . .
C(10) C(11) 1.373(16) yes . .
C(11) C(12) 1.37(2) yes . .
C(12) C(13) 1.237(18) yes . .
C(13) C(14) 1.501(19) yes . .
C(15) C(16) 1.483(7) yes . .
C(16) C(17) 1.393(9) yes . .
C(16) C(21) 1.389(9) yes . .
C(17) C(18) 1.387(9) yes . .
C(18) C(19) 1.370(11) yes . .
C(19) C(20) 1.380(10) yes . .
C(20) C(21) 1.371(9) yes . .
C(22) C(23) 1.491(9) yes . .
C(23) C(24) 1.377(10) yes . .
C(23) C(28) 1.384(10) yes . .
C(24) C(25) 1.398(14) yes . .
C(25) C(26) 1.368(19) yes . .
C(26) C(27) 1.348(13) yes . .
C(27) C(28) 1.417(12) yes . .
C(29) C(30) 1.404(7) yes . .
C(30) C(31) 1.407(7) yes . .
C(30) C(32) 1.435(7) yes . .
C(32) C(33) 1.432(7) yes . .
C(32) C(34) 1.410(7) yes . .
C(33) C(34) 1.362(7) yes . 2_566
C(4) H(4) 0.950 no . .
C(5) H(5) 0.950 no . .
C(6) H(6) 0.950 no . .
C(10) H(10) 0.950 no . .
C(11) H(11) 0.950 no . .
C(12) H(12) 0.950 no . .
C(13) H(13) 0.950 no . .
C(18) H(18) 0.950 no . .
C(19) H(19) 0.950 no . .
C(20) H(20) 0.950 no . .
C(25) H(25) 0.950 no . .
C(26) H(26) 0.950 no . .
C(27) H(27) 0.950 no . .
C(34) H(34) 0.950 no . .
C(35) H(35A) 0.980 no . .
C(35) H(35B) 0.980 no . .
C(35) H(35C) 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru(1) Ru(1) O(1) 89.23(10) yes 2_665 . .
Ru(1) Ru(1) O(2) 89.44(10) yes 2_665 . 2_665
Ru(1) Ru(1) O(3) 89.32(11) yes 2_665 . .
Ru(1) Ru(1) O(4) 89.61(10) yes 2_665 . 2_665
Ru(1) Ru(1) N(1) 179.00(12) yes 2_665 . .
O(1) Ru(1) O(2) 178.66(13) yes . . 2_665
O(1) Ru(1) O(3) 88.86(16) yes . . .
O(1) Ru(1) O(4) 91.18(16) yes . . 2_665
O(1) Ru(1) N(1) 89.82(15) yes . . .
O(2) Ru(1) O(3) 91.32(16) yes 2_665 . .
O(2) Ru(1) O(4) 88.62(16) yes 2_665 . 2_665
O(2) Ru(1) N(1) 91.51(16) yes 2_665 . .
O(3) Ru(1) O(4) 178.93(14) yes . . 2_665
O(3) Ru(1) N(1) 90.36(16) yes . . .
O(4) Ru(1) N(1) 90.71(16) yes 2_665 . .
Ru(2) Ru(2) O(5) 90.24(10) yes 2_556 . .
Ru(2) Ru(2) O(6) 88.76(10) yes 2_556 . 2_556
Ru(2) Ru(2) O(7) 89.57(10) yes 2_556 . .
Ru(2) Ru(2) O(8) 89.55(10) yes 2_556 . 2_556
Ru(2) Ru(2) N(2) 174.50(11) yes 2_556 . .
O(5) Ru(2) O(6) 178.96(15) yes . . 2_556
O(5) Ru(2) O(7) 87.93(15) yes . . .
O(5) Ru(2) O(8) 92.47(15) yes . . 2_556
O(5) Ru(2) N(2) 95.25(15) yes . . .
O(6) Ru(2) O(7) 91.78(15) yes 2_556 . .
O(6) Ru(2) O(8) 87.81(15) yes 2_556 . 2_556
O(6) Ru(2) N(2) 85.75(14) yes 2_556 . .
O(7) Ru(2) O(8) 179.04(14) yes . . 2_556
O(7) Ru(2) N(2) 90.37(15) yes . . .
O(8) Ru(2) N(2) 90.46(15) yes 2_556 . .
Cl(3) Cl(1) Cl(4) 99.6(12) yes . . .
Cl(3) Cl(1) C(36) 32.4(10) yes . . .
Cl(4) Cl(1) C(36) 67.4(8) yes . . .
Cl(4) Cl(2) C(36) 91.5(10) yes . . .
Cl(1) Cl(3) C(36) 65(3) yes . . .
Cl(1) Cl(4) Cl(2) 94.3(14) yes . . .
Cl(1) Cl(4) C(36) 42.2(6) yes . . .
Cl(2) Cl(4) C(36) 52.1(10) yes . . .
Cl(7) Cl(5) C(37) 102.8(12) yes . . .
Cl(8) Cl(6) C(37) 54.5(9) yes . . .
Cl(5) Cl(7) C(37) 49.1(9) yes . . .
Cl(6) Cl(8) C(37) 74.0(11) yes . . .
Ru(1) O(1) C(1) 118.9(3) yes . . .
Ru(1) O(2) C(1) 119.1(3) yes 2_665 . .
Ru(1) O(3) C(8) 119.4(4) yes . . .
Ru(1) O(4) C(8) 118.2(4) yes 2_665 . .
Ru(2) O(5) C(15) 117.3(4) yes . . .
Ru(2) O(6) C(15) 119.4(3) yes 2_556 . .
Ru(2) O(7) C(22) 118.8(3) yes . . .
Ru(2) O(8) C(22) 118.0(4) yes 2_556 . .
C(33) O(9) C(35) 117.3(5) yes . . .
Ru(1) N(1) C(29) 174.6(5) yes . . .
Ru(2) N(2) C(31) 157.4(4) yes . . .
O(1) C(1) O(2) 123.2(5) yes . . .
O(1) C(1) C(2) 118.0(4) yes . . .
O(2) C(1) C(2) 118.8(4) yes . . .
C(1) C(2) C(3) 122.8(5) yes . . .
C(1) C(2) C(7) 120.1(5) yes . . .
C(3) C(2) C(7) 117.0(5) yes . . .
F(1) C(3) C(2) 122.3(6) yes . . .
F(1) C(3) C(4) 115.0(6) yes . . .
C(2) C(3) C(4) 122.4(5) yes . . .
C(3) C(4) C(5) 119.3(6) yes . . .
C(4) C(5) C(6) 119.7(6) yes . . .
C(5) C(6) C(7) 120.0(6) yes . . .
F(2) C(7) C(2) 125.7(7) yes . . .
F(2) C(7) C(6) 112.6(7) yes . . .
C(2) C(7) C(6) 121.4(6) yes . . .
O(3) C(8) O(4) 123.4(6) yes . . .
O(3) C(8) C(9) 115.4(6) yes . . .
O(4) C(8) C(9) 121.2(6) yes . . .
C(8) C(9) C(10) 114.5(7) yes . . .
C(8) C(9) C(14) 126.0(8) yes . . .
C(10) C(9) C(14) 118.6(10) yes . . .
C(9) C(10) C(11) 115.1(10) yes . . .
C(10) C(11) C(12) 113.2(12) yes . . .
C(11) C(12) C(13) 134.4(16) yes . . .
C(12) C(13) C(14) 109.2(13) yes . . .
F(3) C(14) C(9) 119.8(11) yes . . .
F(3) C(14) C(13) 115.5(10) yes . . .
C(9) C(14) C(13) 124.6(10) yes . . .
O(5) C(15) O(6) 124.2(5) yes . . .
O(5) C(15) C(16) 117.2(5) yes . . .
O(6) C(15) C(16) 118.7(5) yes . . .
C(15) C(16) C(17) 120.8(5) yes . . .
C(15) C(16) C(21) 123.0(5) yes . . .
C(17) C(16) C(21) 116.1(5) yes . . .
F(4) C(17) C(16) 127.2(9) yes . . .
F(4) C(17) C(18) 109.1(9) yes . . .
C(16) C(17) C(18) 122.2(6) yes . . .
C(17) C(18) C(19) 119.4(7) yes . . .
C(18) C(19) C(20) 120.0(6) yes . . .
C(19) C(20) C(21) 119.7(7) yes . . .
F(5) C(21) C(16) 120.7(6) yes . . .
F(5) C(21) C(20) 116.1(6) yes . . .
C(16) C(21) C(20) 122.6(6) yes . . .
O(7) C(22) O(8) 123.9(5) yes . . .
O(7) C(22) C(23) 117.8(5) yes . . .
O(8) C(22) C(23) 118.3(5) yes . . .
C(22) C(23) C(24) 121.0(7) yes . . .
C(22) C(23) C(28) 122.7(5) yes . . .
C(24) C(23) C(28) 116.1(7) yes . . .
F(6) C(24) C(23) 123.1(10) yes . . .
F(6) C(24) C(25) 115.2(10) yes . . .
C(23) C(24) C(25) 121.4(10) yes . . .
C(24) C(25) C(26) 120.3(10) yes . . .
C(25) C(26) C(27) 120.8(9) yes . . .
C(26) C(27) C(28) 118.0(9) yes . . .
F(7) C(28) C(23) 124.9(8) yes . . .
F(7) C(28) C(27) 111.9(8) yes . . .
C(23) C(28) C(27) 123.2(7) yes . . .
N(1) C(29) C(30) 175.6(5) yes . . .
C(29) C(30) C(31) 115.3(4) yes . . .
C(29) C(30) C(32) 125.7(5) yes . . .
C(31) C(30) C(32) 119.0(4) yes . . .
N(2) C(31) C(30) 176.9(5) yes . . .
C(30) C(32) C(33) 122.5(4) yes . . .
C(30) C(32) C(34) 119.9(5) yes . . .
C(33) C(32) C(34) 117.5(5) yes . . .
O(9) C(33) C(32) 114.6(5) yes . . .
O(9) C(33) C(34) 124.6(5) yes . . 2_566
C(32) C(33) C(34) 120.8(5) yes . . 2_566
C(32) C(34) C(33) 121.7(5) yes . . 2_566
Cl(1) C(36) Cl(2) 106.8(6) yes . . .
Cl(1) C(36) Cl(3) 82(3) yes . . .
Cl(1) C(36) Cl(4) 70.4(7) yes . . .
Cl(2) C(36) Cl(3) 170(3) yes . . .
Cl(2) C(36) Cl(4) 36.4(6) yes . . .
Cl(3) C(36) Cl(4) 152(3) yes . . .
Cl(5) C(37) Cl(6) 113.1(6) yes . . .
Cl(5) C(37) Cl(7) 28.1(7) yes . . .
Cl(5) C(37) Cl(8) 116.5(10) yes . . .
Cl(6) C(37) Cl(7) 85.5(8) yes . . .
Cl(6) C(37) Cl(8) 51.6(9) yes . . .
Cl(7) C(37) Cl(8) 103.8(11) yes . . .
C(3) C(4) H(4) 120.330 no . . .
C(5) C(4) H(4) 120.323 no . . .
C(4) C(5) H(5) 120.172 no . . .
C(6) C(5) H(5) 120.177 no . . .
C(5) C(6) H(6) 120.024 no . . .
C(7) C(6) H(6) 120.024 no . . .
C(9) C(10) H(10) 122.465 no . . .
C(11) C(10) H(10) 122.469 no . . .
C(10) C(11) H(11) 123.397 no . . .
C(12) C(11) H(11) 123.412 no . . .
C(11) C(12) H(12) 112.793 no . . .
C(13) C(12) H(12) 112.793 no . . .
C(12) C(13) H(13) 125.378 no . . .
C(14) C(13) H(13) 125.375 no . . .
C(17) C(18) H(18) 120.292 no . . .
C(19) C(18) H(18) 120.289 no . . .
C(18) C(19) H(19) 119.990 no . . .
C(20) C(19) H(19) 119.973 no . . .
C(19) C(20) H(20) 120.171 no . . .
C(21) C(20) H(20) 120.169 no . . .
C(24) C(25) H(25) 119.832 no . . .
C(26) C(25) H(25) 119.836 no . . .
C(25) C(26) H(26) 119.582 no . . .
C(27) C(26) H(26) 119.568 no . . .
C(26) C(27) H(27) 120.977 no . . .
C(28) C(27) H(27) 120.977 no . . .
C(32) C(34) H(34) 119.164 no . . .
C(33) C(34) H(34) 119.159 no 2_566 . .
O(9) C(35) H(35A) 109.470 no . . .
O(9) C(35) H(35B) 109.466 no . . .
O(9) C(35) H(35C) 109.478 no . . .
H(35A) C(35) H(35B) 109.470 no . . .
H(35A) C(35) H(35C) 109.472 no . . .
H(35B) C(35) H(35C) 109.472 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F(1) O(1) 2.601(7) no . .
F(1) C(1) 2.910(7) no . .
F(1) C(5) 3.560(8) no . .
F(2) O(2) 2.607(11) no . .
F(2) C(1) 2.869(11) no . .
F(2) C(3) 3.524(13) no . .
F(2) C(5) 3.442(14) no . .
F(3) O(4) 2.630(9) no . .
F(3) C(8) 2.794(10) no . .
F(3) C(12) 3.458(16) no . .
F(3) C(35) 3.223(14) no . 2_665
F(4) O(5) 2.634(14) no . .
F(4) C(15) 2.916(15) no . .
F(4) C(19) 3.382(15) no . .
F(4) C(21) 3.507(16) no . .
F(5) O(6) 2.611(6) no . .
F(5) C(15) 2.888(7) no . .
F(5) C(17) 3.600(9) no . .
F(5) C(19) 3.568(9) no . .
F(5) C(34) 3.284(9) no . 2_556
F(6) O(7) 2.623(13) no . .
F(6) C(11) 3.397(19) no . .
F(6) C(22) 2.850(14) no . .
F(6) C(26) 3.50(2) no . .
F(6) C(28) 3.520(18) no . .
F(7) O(8) 2.755(10) no . .
F(7) C(22) 2.912(11) no . .
F(7) C(24) 3.519(13) no . .
F(7) C(26) 3.435(12) no . .
O(1) C(3) 2.830(7) no . .
O(1) C(8) 3.454(8) no . .
O(1) C(8) 3.551(7) no . 2_665
O(2) C(7) 2.794(7) no . .
O(2) C(8) 3.451(8) no . .
O(2) C(8) 3.557(7) no . 2_665
O(3) C(1) 3.448(7) no . .
O(3) C(1) 3.549(6) no . 2_665
O(3) C(10) 2.689(11) no . .
O(3) C(14) 3.498(13) no . .
O(4) C(1) 3.452(7) no . .
O(4) C(1) 3.568(6) no . 2_665
O(4) C(14) 2.904(13) no . .
O(5) C(17) 2.785(7) no . .
O(5) C(22) 3.481(7) no . .
O(6) C(21) 2.851(7) no . .
O(6) C(22) 3.472(7) no . .
O(6) C(31) 3.580(6) no . 2_556
O(7) C(15) 3.476(7) no . .
O(7) C(24) 2.845(10) no . .
O(8) C(15) 3.484(7) no . .
O(8) C(24) 3.585(9) no . .
O(8) C(28) 2.884(9) no . .
O(9) N(1) 3.052(6) no . .
O(9) C(29) 2.588(6) no . .
O(9) C(30) 2.765(6) no . .
N(1) C(31) 3.370(6) no . .
N(2) C(29) 3.431(6) no . .
N(2) C(32) 3.467(7) no . .
N(2) C(34) 3.485(7) no . .
C(2) C(5) 2.804(9) no . .
C(3) C(6) 2.752(8) no . .
C(4) C(7) 2.769(9) no . .
C(9) C(12) 2.615(18) no . .
C(10) C(13) 2.824(17) no . .
C(11) C(14) 2.730(17) no . .
C(16) C(19) 2.802(8) no . .
C(17) C(20) 2.742(10) no . .
C(18) C(21) 2.744(10) no . .
C(23) C(26) 2.808(12) no . .
C(24) C(27) 2.766(15) no . .
C(25) C(28) 2.717(13) no . .
C(29) C(33) 3.025(7) no . .
C(31) C(34) 2.819(7) no . .
C(32) C(32) 2.836(7) no . 2_566
C(33) C(33) 2.790(7) no . 2_566
C(34) C(34) 2.783(7) no . 2_566
C(34) C(35) 2.796(9) no . 2_566
Cl(1) F(1) 3.401(7) no . .
Cl(1) F(5) 2.876(7) no . 2_656
Cl(1) C(32) 3.516(6) no . 1_655
Cl(1) C(33) 3.585(7) no . 1_655
Cl(2) F(2) 2.925(11) no . 2_765
Cl(2) C(1) 3.449(7) no . .
Cl(2) C(8) 3.409(7) no . 2_665
Cl(2) C(9) 3.583(9) no . 2_665
Cl(3) F(1) 3.35(4) no . .
Cl(3) F(3) 3.25(4) no . 2_665
Cl(3) O(1) 3.45(4) no . .
Cl(3) O(4) 3.53(4) no . 2_665
Cl(3) C(20) 3.38(4) no . 1_565
Cl(4) F(2) 3.04(3) no . 2_765
Cl(4) O(9) 3.14(3) no . 1_655
Cl(4) C(33) 3.45(3) no . 1_655
Cl(4) C(35) 3.31(3) no . 1_655
Cl(5) F(1) 3.407(7) no . .
Cl(5) F(4) 2.630(14) no . .
Cl(5) F(7) 3.542(9) no . 1_655
Cl(5) C(15) 3.505(7) no . 2_656
Cl(5) C(16) 3.549(7) no . 2_656
Cl(6) F(1) 3.386(7) no . .
Cl(6) O(3) 3.364(5) no . .
Cl(6) N(1) 3.526(5) no . .
Cl(6) C(10) 3.399(13) no . .
Cl(7) F(1) 3.13(3) no . .
Cl(7) C(3) 3.36(3) no . .
Cl(7) C(4) 3.44(3) no . .
Cl(7) C(12) 3.47(3) no . 2_655
Cl(8) F(4) 3.37(3) no . .
Cl(8) F(6) 3.12(3) no . .
Cl(8) O(5) 3.525(19) no . .
Cl(8) N(2) 3.164(18) no . .
Cl(8) C(12) 3.43(3) no . 2_655
Cl(8) C(13) 3.50(3) no . 2_655
Cl(8) C(31) 3.59(2) no . .
F(1) Cl(1) 3.401(7) no . .
F(1) Cl(3) 3.35(4) no . .
F(1) Cl(5) 3.407(7) no . .
F(1) Cl(6) 3.386(7) no . .
F(1) Cl(7) 3.13(3) no . .
F(1) F(5) 3.411(11) no . 2_656
F(1) C(21) 3.439(10) no . 2_656
F(1) C(36) 3.475(15) no . .
F(1) C(37) 3.311(12) no . .
F(2) Cl(2) 2.925(11) no . 2_765
F(2) Cl(4) 3.04(3) no . 2_765
F(2) F(2) 2.579(19) no . 2_765
F(2) O(2) 3.558(14) no . 2_765
F(2) C(7) 3.218(14) no . 2_765
F(3) Cl(3) 3.25(4) no . 2_665
F(3) C(36) 3.212(13) no . 2_665
F(4) Cl(5) 2.630(14) no . .
F(4) Cl(8) 3.37(3) no . .
F(4) F(4) 2.78(3) no . 2_656
F(4) O(5) 3.518(18) no . 2_656
F(4) C(13) 3.51(3) no . 2_655
F(4) C(17) 3.269(18) no . 2_656
F(4) C(37) 2.933(17) no . .
F(5) Cl(1) 2.876(7) no . 2_656
F(5) F(1) 3.411(11) no . 2_656
F(6) Cl(8) 3.12(3) no . .
F(6) C(5) 3.543(18) no . 1_455
F(6) C(12) 3.49(2) no . 2_655
F(6) C(13) 3.35(2) no . 2_655
F(7) Cl(5) 3.542(9) no . 1_455
F(7) C(13) 3.541(18) no . 2_555
F(7) C(18) 3.094(10) no . 1_455
F(7) C(35) 3.588(13) no . 1_545
O(1) Cl(3) 3.45(4) no . .
O(1) C(36) 3.352(14) no . .
O(2) F(2) 3.558(14) no . 2_765
O(3) Cl(6) 3.364(5) no . .
O(3) C(6) 3.472(7) no . 1_455
O(4) Cl(3) 3.53(4) no . 2_665
O(4) C(36) 3.426(12) no . 2_665
O(5) Cl(8) 3.525(19) no . .
O(5) F(4) 3.518(18) no . 2_656
O(7) C(4) 3.484(8) no . 1_455
O(8) C(18) 3.532(8) no . 1_455
O(9) Cl(4) 3.14(3) no . 1_455
N(1) Cl(6) 3.526(5) no . .
N(2) Cl(8) 3.164(18) no . .
N(2) C(18) 3.374(9) no . 2_656
N(2) C(19) 3.571(10) no . 2_656
N(2) C(37) 3.461(10) no . .
C(1) Cl(2) 3.449(7) no . .
C(3) Cl(7) 3.36(3) no . .
C(4) Cl(7) 3.44(3) no . .
C(4) O(7) 3.484(8) no . 1_655
C(4) C(31) 3.577(10) no . 1_655
C(5) F(6) 3.543(18) no . 1_655
C(5) C(29) 3.599(10) no . 1_655
C(5) C(31) 3.446(9) no . 1_655
C(6) O(3) 3.472(7) no . 1_655
C(7) F(2) 3.218(14) no . 2_765
C(8) Cl(2) 3.409(7) no . 2_665
C(9) Cl(2) 3.583(9) no . 2_665
C(10) Cl(6) 3.399(13) no . .
C(11) C(11) 2.92(2) no . 2_655
C(11) C(12) 3.37(2) no . 2_655
C(12) Cl(7) 3.47(3) no . 2_655
C(12) Cl(8) 3.43(3) no . 2_655
C(12) F(6) 3.49(2) no . 2_655
C(12) C(11) 3.37(2) no . 2_655
C(13) Cl(8) 3.50(3) no . 2_655
C(13) F(4) 3.51(3) no . 2_655
C(13) F(6) 3.35(2) no . 2_655
C(13) F(7) 3.541(18) no . 2_555
C(15) Cl(5) 3.505(7) no . 2_656
C(16) Cl(5) 3.549(7) no . 2_656
C(16) C(37) 3.588(13) no . 2_656
C(17) F(4) 3.269(18) no . 2_656
C(17) C(37) 3.365(13) no . 2_656
C(18) F(7) 3.094(10) no . 1_655
C(18) O(8) 3.532(8) no . 1_655
C(18) N(2) 3.374(9) no . 2_656
C(18) C(37) 3.579(13) no . 2_656
C(19) N(2) 3.571(10) no . 2_656
C(19) C(31) 3.391(10) no . 2_656
C(20) Cl(3) 3.38(4) no . 1_545
C(21) F(1) 3.439(10) no . 2_656
C(28) C(35) 3.441(11) no . 1_545
C(29) C(5) 3.599(10) no . 1_455
C(31) Cl(8) 3.59(2) no . .
C(31) C(4) 3.577(10) no . 1_455
C(31) C(5) 3.446(9) no . 1_455
C(31) C(19) 3.391(10) no . 2_656
C(32) Cl(1) 3.516(6) no . 1_455
C(33) Cl(1) 3.585(7) no . 1_455
C(33) Cl(4) 3.45(3) no . 1_455
C(35) Cl(4) 3.31(3) no . 1_455
C(35) F(7) 3.588(13) no . 1_565
C(35) C(28) 3.441(11) no . 1_565
C(36) F(1) 3.475(15) no . .
C(36) F(3) 3.212(13) no . 2_665
C(36) O(1) 3.352(14) no . .
C(36) O(4) 3.426(12) no . 2_665
C(37) F(1) 3.311(12) no . .
C(37) F(4) 2.933(17) no . .
C(37) N(2) 3.461(10) no . .
C(37) C(16) 3.588(13) no . 2_656
C(37) C(17) 3.365(13) no . 2_656
C(37) C(18) 3.579(13) no . 2_656
F(1) H(4) 2.4562 no . .
F(2) H(6) 2.3326 no . .
F(3) H(13) 2.6761 no . .
F(3) H(35A) 2.3432 no . 2_665
F(3) H(35B) 3.4932 no . 2_665
F(4) H(18) 2.2970 no . .
F(5) H(20) 2.4720 no . .
F(5) H(34) 3.0166 no . 2_556
F(6) H(10) 3.3499 no . .
F(6) H(11) 2.7008 no . .
F(6) H(25) 2.4293 no . .
F(7) H(27) 2.3923 no . .
O(3) H(10) 2.4068 no . .
O(4) H(35A) 3.2015 no . 2_665
O(6) H(34) 3.4351 no . 2_556
O(8) H(34) 3.4227 no . 2_556
O(9) H(34) 2.6071 no . 2_566
N(2) H(34) 2.8447 no . .
C(2) H(4) 3.2791 no . .
C(2) H(6) 3.2766 no . .
C(3) H(5) 3.2463 no . .
C(4) H(6) 3.2612 no . .
C(6) H(4) 3.2656 no . .
C(7) H(5) 3.2549 no . .
C(8) H(10) 2.7204 no . .
C(9) H(11) 3.3110 no . .
C(9) H(12) 3.5601 no . .
C(9) H(13) 3.2824 no . .
C(10) H(12) 3.0980 no . .
C(11) H(13) 3.2513 no . .
C(11) H(25) 2.9905 no . .
C(12) H(10) 3.1489 no . .
C(12) H(25) 3.4893 no . .
C(13) H(11) 3.2106 no . .
C(14) H(10) 3.2079 no . .
C(14) H(12) 3.1051 no . .
C(14) H(35A) 3.2211 no . 2_665
C(16) H(18) 3.2858 no . .
C(16) H(20) 3.2723 no . .
C(17) H(19) 3.2415 no . .
C(18) H(20) 3.2404 no . .
C(20) H(18) 3.2424 no . .
C(21) H(19) 3.2358 no . .
C(23) H(25) 3.2714 no . .
C(23) H(27) 3.3138 no . .
C(24) H(11) 3.3841 no . .
C(24) H(26) 3.2563 no . .
C(25) H(11) 3.1441 no . .
C(25) H(27) 3.2250 no . .
C(27) H(25) 3.2153 no . .
C(28) H(26) 3.2366 no . .
C(30) H(34) 2.6212 no . .
C(31) H(34) 2.4666 no . .
C(32) H(34) 3.2847 no . 2_566
C(33) H(34) 3.2916 no . .
C(33) H(35A) 3.1406 no . .
C(33) H(35B) 2.4554 no . .
C(33) H(35C) 2.8187 no . .
C(34) H(35B) 2.3828 no . 2_566
C(34) H(35C) 3.1838 no . 2_566
C(35) H(34) 2.4859 no . 2_566
H(4) H(5) 2.3410 no . .
H(5) H(6) 2.3510 no . .
H(10) H(11) 2.4287 no . .
H(11) H(12) 2.2785 no . .
H(11) H(25) 2.3963 no . .
H(12) H(13) 2.1613 no . .
H(12) H(25) 3.0939 no . .
H(18) H(19) 2.3245 no . .
H(19) H(20) 2.3321 no . .
H(25) H(26) 2.3100 no . .
H(26) H(27) 2.3058 no . .
H(34) H(35A) 3.3056 no . 2_566
H(34) H(35B) 1.8017 no . 2_566
H(34) H(35C) 2.8684 no . 2_566
Ru(2) H(4) 3.5323 no . 1_455
Ru(2) H(18) 3.5157 no . 2_656
Cl(1) H(19) 3.0959 no . 1_565
Cl(1) H(20) 3.2490 no . 1_565
Cl(1) H(20) 3.2643 no . 2_656
Cl(2) H(6) 3.4234 no . 2_765
Cl(2) H(27) 3.1984 no . 1_665
Cl(2) H(35C) 3.4529 no . 1_655
Cl(3) H(20) 2.9029 no . 1_565
Cl(3) H(20) 2.9370 no . 2_656
Cl(4) H(35C) 2.6193 no . 1_655
Cl(5) H(4) 3.4918 no . .
Cl(5) H(12) 2.9420 no . 2_655
Cl(5) H(13) 3.4256 no . 2_655
Cl(5) H(18) 3.5379 no . .
Cl(6) H(5) 3.1502 no . 1_455
Cl(6) H(10) 2.8213 no . .
Cl(6) H(12) 3.1666 no . 2_655
Cl(7) H(4) 3.2421 no . .
Cl(7) H(12) 2.5992 no . 2_655
Cl(7) H(25) 3.5595 no . 2_655
Cl(8) H(5) 3.0133 no . 1_455
Cl(8) H(10) 3.3567 no . .
Cl(8) H(12) 2.7818 no . 2_655
Cl(8) H(13) 3.0149 no . 2_655
F(2) H(27) 3.4408 no . 2_655
F(4) H(13) 2.6498 no . 2_655
F(5) H(4) 3.4977 no . 2_656
F(5) H(35B) 3.0869 no . 1_545
F(6) H(5) 2.9396 no . 1_455
F(6) H(13) 3.3110 no . 2_655
F(7) H(12) 3.5994 no . 2_555
F(7) H(18) 2.5224 no . 1_455
F(7) H(19) 3.5686 no . 1_455
F(7) H(35B) 3.4574 no . 1_545
F(7) H(35C) 2.8795 no . 1_545
O(2) H(6) 3.4171 no . 2_765
O(3) H(6) 2.5716 no . 1_455
O(5) H(13) 3.5230 no . 2_655
O(5) H(18) 3.2671 no . 2_656
O(6) H(4) 2.7115 no . 2_656
O(6) H(35B) 3.4791 no . 1_545
O(7) H(4) 2.8192 no . 1_455
O(7) H(5) 3.1896 no . 1_455
O(8) H(18) 2.5898 no . 1_455
O(8) H(35B) 2.9937 no . 1_545
N(1) H(6) 3.3738 no . 1_455
N(2) H(4) 3.1317 no . 1_455
N(2) H(5) 3.0733 no . 1_455
N(2) H(18) 2.9947 no . 2_656
N(2) H(19) 3.3496 no . 2_656
C(2) H(26) 3.3515 no . 2_655
C(3) H(26) 3.5187 no . 2_655
C(4) H(26) 3.5049 no . 2_655
C(5) H(10) 3.2065 no . 1_655
C(5) H(26) 3.3149 no . 2_655
C(6) H(10) 2.9523 no . 1_655
C(6) H(26) 3.1740 no . 2_655
C(6) H(27) 3.2668 no . 2_655
C(7) H(26) 3.1549 no . 2_655
C(7) H(27) 3.4774 no . 2_655
C(8) H(6) 3.3458 no . 1_455
C(9) H(6) 3.5624 no . 1_455
C(10) H(6) 2.9982 no . 1_455
C(10) H(11) 3.3471 no . 2_655
C(10) H(27) 3.1640 no . 2_555
C(11) H(11) 2.3418 no . 2_655
C(11) H(12) 3.3209 no . 2_655
C(11) H(27) 3.3822 no . 2_555
C(12) H(11) 2.6295 no . 2_655
C(12) H(27) 3.5384 no . 2_555
C(13) H(11) 3.4315 no . 2_655
C(15) H(4) 3.4984 no . 2_656
C(16) H(13) 3.2330 no . 2_655
C(17) H(13) 2.8749 no . 2_655
C(18) H(13) 3.3857 no . 2_655
C(22) H(18) 3.5597 no . 1_455
C(22) H(35B) 3.4872 no . 1_545
C(23) H(35A) 3.5636 no . 1_545
C(23) H(35B) 3.4812 no . 1_545
C(23) H(35C) 3.3994 no . 1_545
C(27) H(35C) 3.0913 no . 1_545
C(28) H(18) 3.5752 no . 1_455
C(28) H(35A) 3.5554 no . 1_545
C(28) H(35B) 3.4387 no . 1_545
C(28) H(35C) 2.8167 no . 1_545
C(29) H(5) 3.4748 no . 1_455
C(30) H(19) 3.1161 no . 2_656
C(31) H(4) 3.2974 no . 1_455
C(31) H(5) 3.0741 no . 1_455
C(31) H(18) 3.4768 no . 2_656
C(31) H(19) 2.9983 no . 2_656
C(32) H(19) 3.1060 no . 2_656
C(34) H(19) 2.9975 no . 2_656
C(36) H(19) 3.5117 no . 1_565
C(36) H(20) 3.4265 no . 1_565
C(37) H(12) 3.3353 no . 2_655
H(4) Ru(2) 3.5323 no . 1_655
H(4) Cl(5) 3.4918 no . .
H(4) Cl(7) 3.2421 no . .
H(4) F(5) 3.4977 no . 2_656
H(4) O(6) 2.7115 no . 2_656
H(4) O(7) 2.8192 no . 1_655
H(4) N(2) 3.1317 no . 1_655
H(4) C(15) 3.4984 no . 2_656
H(4) C(31) 3.2974 no . 1_655
H(5) Cl(6) 3.1502 no . 1_655
H(5) Cl(8) 3.0133 no . 1_655
H(5) F(6) 2.9396 no . 1_655
H(5) O(7) 3.1896 no . 1_655
H(5) N(2) 3.0733 no . 1_655
H(5) C(29) 3.4748 no . 1_655
H(5) C(31) 3.0741 no . 1_655
H(5) H(10) 2.7876 no . 1_655
H(6) Cl(2) 3.4234 no . 2_765
H(6) O(2) 3.4171 no . 2_765
H(6) O(3) 2.5716 no . 1_655
H(6) N(1) 3.3738 no . 1_655
H(6) C(8) 3.3458 no . 1_655
H(6) C(9) 3.5624 no . 1_655
H(6) C(10) 2.9982 no . 1_655
H(6) H(10) 2.2899 no . 1_655
H(6) H(27) 3.0747 no . 2_655
H(10) Cl(6) 2.8213 no . .
H(10) Cl(8) 3.3567 no . .
H(10) C(5) 3.2065 no . 1_455
H(10) C(6) 2.9523 no . 1_455
H(10) H(5) 2.7876 no . 1_455
H(10) H(6) 2.2899 no . 1_455
H(10) H(27) 3.2098 no . 2_555
H(11) C(10) 3.3471 no . 2_655
H(11) C(11) 2.3418 no . 2_655
H(11) C(12) 2.6295 no . 2_655
H(11) C(13) 3.4315 no . 2_655
H(11) H(11) 2.0621 no . 2_655
H(11) H(12) 2.7341 no . 2_655
H(12) Cl(5) 2.9420 no . 2_655
H(12) Cl(6) 3.1666 no . 2_655
H(12) Cl(7) 2.5992 no . 2_655
H(12) Cl(8) 2.7818 no . 2_655
H(12) F(7) 3.5994 no . 2_555
H(12) C(11) 3.3209 no . 2_655
H(12) C(37) 3.3353 no . 2_655
H(12) H(11) 2.7341 no . 2_655
H(13) Cl(5) 3.4256 no . 2_655
H(13) Cl(8) 3.0149 no . 2_655
H(13) F(4) 2.6498 no . 2_655
H(13) F(6) 3.3110 no . 2_655
H(13) O(5) 3.5230 no . 2_655
H(13) C(16) 3.2330 no . 2_655
H(13) C(17) 2.8749 no . 2_655
H(13) C(18) 3.3857 no . 2_655
H(18) Ru(2) 3.5157 no . 2_656
H(18) Cl(5) 3.5379 no . .
H(18) F(7) 2.5224 no . 1_655
H(18) O(5) 3.2671 no . 2_656
H(18) O(8) 2.5898 no . 1_655
H(18) N(2) 2.9947 no . 2_656
H(18) C(22) 3.5597 no . 1_655
H(18) C(28) 3.5752 no . 1_655
H(18) C(31) 3.4768 no . 2_656
H(19) Cl(1) 3.0959 no . 1_545
H(19) F(7) 3.5686 no . 1_655
H(19) N(2) 3.3496 no . 2_656
H(19) C(30) 3.1161 no . 2_656
H(19) C(31) 2.9983 no . 2_656
H(19) C(32) 3.1060 no . 2_656
H(19) C(34) 2.9975 no . 2_656
H(19) C(36) 3.5117 no . 1_545
H(19) H(34) 2.8297 no . 2_656
H(20) Cl(1) 3.2490 no . 1_545
H(20) Cl(1) 3.2643 no . 2_656
H(20) Cl(3) 2.9029 no . 1_545
H(20) Cl(3) 2.9370 no . 2_656
H(20) C(36) 3.4265 no . 1_545
H(20) H(20) 3.1346 no . 2_646
H(25) Cl(7) 3.5595 no . 2_655
H(26) C(2) 3.3515 no . 2_655
H(26) C(3) 3.5187 no . 2_655
H(26) C(4) 3.5049 no . 2_655
H(26) C(5) 3.3149 no . 2_655
H(26) C(6) 3.1740 no . 2_655
H(26) C(7) 3.1549 no . 2_655
H(27) Cl(2) 3.1984 no . 1_445
H(27) F(2) 3.4408 no . 2_655
H(27) C(6) 3.2668 no . 2_655
H(27) C(7) 3.4774 no . 2_655
H(27) C(10) 3.1640 no . 2_555
H(27) C(11) 3.3822 no . 2_555
H(27) C(12) 3.5384 no . 2_555
H(27) H(6) 3.0747 no . 2_655
H(27) H(10) 3.2098 no . 2_555
H(27) H(35C) 3.2888 no . 1_545
H(34) H(19) 2.8297 no . 2_656
H(35A) C(23) 3.5636 no . 1_565
H(35A) C(28) 3.5554 no . 1_565
H(35B) F(5) 3.0869 no . 1_565
H(35B) F(7) 3.4574 no . 1_565
H(35B) O(6) 3.4791 no . 1_565
H(35B) O(8) 2.9937 no . 1_565
H(35B) C(22) 3.4872 no . 1_565
H(35B) C(23) 3.4812 no . 1_565
H(35B) C(28) 3.4387 no . 1_565
H(35C) Cl(2) 3.4529 no . 1_455
H(35C) Cl(4) 2.6193 no . 1_455
H(35C) F(7) 2.8795 no . 1_565
H(35C) C(23) 3.3994 no . 1_565
H(35C) C(27) 3.0913 no . 1_565
H(35C) C(28) 2.8167 no . 1_565
H(35C) H(27) 3.2888 no . 1_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1050725'
_audit_update_record             
;
2015-02-20 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H40 F8 N4 O18 Ru4'
_chemical_formula_weight         1781.34

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.551(3)
_cell_length_b                   13.573(4)
_cell_length_c                   30.865(5)
_cell_angle_alpha                80.126(11)
_cell_angle_beta                 79.263(11)
_cell_angle_gamma                74.635(10)
_cell_volume                     4152.6(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39122
_cell_measurement_theta_min      5.00
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_T_max  0.7421
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33312
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         0.68
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16130
_reflns_number_gt                12086
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (K. Monma, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

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
1 0.011 0.489 0.005 1251.3 16.9
_platon_squeeze_details          
;
The unit cell contains 2 methylene chloride and 2 nitrobenzene molecules 
which have been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+7.9693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16130
_refine_ls_number_parameters     941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.94134(3) 0.066711(18) 0.478076(8) 0.01870(8) Uani 1 1 d . . .
Ru2 Ru 0.52575(2) 0.485174(18) 0.283954(8) 0.01673(8) Uani 1 1 d . . .
Ru3 Ru 0.46817(2) 0.522896(18) 0.213933(8) 0.01667(8) Uani 1 1 d . . .
Ru4 Ru 0.05663(2) 0.932850(18) 0.022477(8) 0.01665(8) Uani 1 1 d . . .
F1 F 1.7076(3) 0.1154(3) 0.36531(9) 0.0661(9) Uani 1 1 d . . .
F2 F 1.0732(3) -0.38457(19) 0.31408(8) 0.0558(7) Uani 1 1 d . . .
F3 F -0.1486(2) 0.25813(18) 0.33996(7) 0.0371(5) Uani 1 1 d . . .
F4 F 0.0916(3) 1.0882(2) 0.29701(12) 0.0710(9) Uani 1 1 d . . .
F5 F -0.7146(3) 0.8956(2) 0.13037(9) 0.0553(7) Uani 1 1 d . . .
F6 F -0.0813(3) 1.38905(17) 0.18341(8) 0.0459(6) Uani 1 1 d . . .
F7 F 1.1380(2) 0.75412(18) 0.15914(7) 0.0371(5) Uani 1 1 d . . .
F8 F 0.8883(3) -0.08278(19) 0.20151(12) 0.0658(8) Uani 1 1 d . . .
O1 O 1.1175(2) 0.09381(18) 0.44188(8) 0.0264(5) Uani 1 1 d . . .
O2 O 1.2316(2) -0.03681(17) 0.48514(8) 0.0243(5) Uani 1 1 d . . .
O3 O 0.9403(2) -0.03315(17) 0.43495(8) 0.0251(5) Uani 1 1 d . . .
O4 O 1.0562(2) -0.16438(17) 0.47773(8) 0.0260(5) Uani 1 1 d . . .
O8 O 0.4233(2) 0.62882(16) 0.29712(7) 0.0215(5) Uani 1 1 d . . .
O9 O 0.3674(2) 0.66453(17) 0.22885(7) 0.0214(5) Uani 1 1 d . . .
O6 O 0.3597(2) 0.43198(17) 0.30583(7) 0.0207(5) Uani 1 1 d . . .
O7 O 0.3034(2) 0.46849(17) 0.23735(7) 0.0212(5) Uani 1 1 d . . .
O5 O 0.6240(3) 0.29647(19) 0.52246(8) 0.0369(7) Uani 1 1 d . . .
O10 O -0.1189(2) 0.90707(17) 0.05583(7) 0.0227(5) Uani 1 1 d . . .
O11 O -0.2287(2) 1.03696(17) 0.01142(7) 0.0218(5) Uani 1 1 d . . .
O12 O 0.0530(2) 1.03069(16) 0.06567(7) 0.0208(5) Uani 1 1 d . . .
O13 O -0.0567(2) 1.16200(16) 0.02151(7) 0.0215(5) Uani 1 1 d . . .
O18 O 0.5694(2) 0.37946(16) 0.20068(7) 0.0208(5) Uani 1 1 d . . .
O17 O 0.6253(2) 0.34334(17) 0.26949(8) 0.0233(5) Uani 1 1 d . . .
O16 O 0.6346(2) 0.57460(17) 0.19221(7) 0.0210(5) Uani 1 1 d . . .
O15 O 0.6907(2) 0.53858(17) 0.26088(7) 0.0207(5) Uani 1 1 d . . .
O14 O 0.3830(4) 0.7051(2) -0.02422(9) 0.0526(9) Uani 1 1 d . . .
N1 N 0.8061(3) 0.2032(2) 0.44298(9) 0.0238(6) Uani 1 1 d . . .
N2 N 0.5800(3) 0.4376(2) 0.35312(9) 0.0257(6) Uani 1 1 d . . .
N3 N 0.4161(3) 0.5692(2) 0.14599(9) 0.0233(6) Uani 1 1 d . . .
N4 N 0.1846(3) 0.7960(2) 0.05639(9) 0.0242(6) Uani 1 1 d . . .
C1 C 1.2255(3) 0.0365(3) 0.45346(12) 0.0260(7) Uani 1 1 d . . .
C2 C 1.3540(4) 0.0562(3) 0.42911(12) 0.0285(8) Uani 1 1 d . . .
C3 C 1.4727(4) 0.0023(3) 0.44388(13) 0.0345(9) Uani 1 1 d . . .
H3 H 1.4720 -0.0497 0.4687 0.041 Uiso 1 1 calc R . .
C4 C 1.5924(4) 0.0234(4) 0.42289(13) 0.0418(10) Uani 1 1 d . . .
H4 H 1.6736 -0.0123 0.4334 0.050 Uiso 1 1 calc R . .
C5 C 1.5904(4) 0.0973(4) 0.38654(14) 0.0464(11) Uani 1 1 d . . .
C6 C 1.4762(5) 0.1521(5) 0.37152(17) 0.0649(16) Uani 1 1 d . . .
H6 H 1.4779 0.2048 0.3469 0.078 Uiso 1 1 calc R . .
C7 C 1.3576(5) 0.1305(4) 0.39243(16) 0.0523(13) Uani 1 1 d . . .
H7 H 1.2773 0.1670 0.3815 0.063 Uiso 1 1 calc R . .
C8 C 1.0011(3) -0.1267(2) 0.44355(11) 0.0235(7) Uani 1 1 d . . .
C9 C 1.0123(4) -0.1968(3) 0.40987(12) 0.0267(7) Uani 1 1 d . . .
C10 C 0.9549(4) -0.1607(3) 0.37184(12) 0.0296(8) Uani 1 1 d . . .
H10 H 0.9026 -0.0920 0.3678 0.035 Uiso 1 1 calc R . .
C11 C 0.9732(4) -0.2245(3) 0.33936(13) 0.0351(9) Uani 1 1 d . . .
H11 H 0.9325 -0.2011 0.3133 0.042 Uiso 1 1 calc R . .
C12 C 1.0521(5) -0.3229(3) 0.34607(13) 0.0394(10) Uani 1 1 d . . .
C13 C 1.1104(5) -0.3616(3) 0.38366(15) 0.0456(11) Uani 1 1 d . . .
H13 H 1.1639 -0.4300 0.3872 0.055 Uiso 1 1 calc R . .
C14 C 1.0887(4) -0.2979(3) 0.41630(13) 0.0367(9) Uani 1 1 d . . .
H14 H 1.1258 -0.3230 0.4430 0.044 Uiso 1 1 calc R . .
C15 C 0.7238(3) 0.2769(2) 0.43922(10) 0.0224(7) Uani 1 1 d . . .
C16 C 0.6268(3) 0.3701(3) 0.43292(11) 0.0242(7) Uani 1 1 d . . .
C17 C 0.6030(3) 0.4052(2) 0.38857(11) 0.0214(7) Uani 1 1 d . . .
C18 C 0.5626(3) 0.4343(2) 0.46666(11) 0.0243(7) Uani 1 1 d . . .
C19 C 0.5649(4) 0.3982(3) 0.51312(11) 0.0265(7) Uani 1 1 d . . .
C20 C 0.4941(4) 0.5375(3) 0.45526(11) 0.0267(8) Uani 1 1 d . . .
H20 H 0.4888 0.5631 0.4248 0.032 Uiso 1 1 calc R . .
C21 C 0.6132(5) 0.2515(3) 0.56774(12) 0.0396(10) Uani 1 1 d . . .
H21A H 0.660(3) 0.2845(19) 0.5846(5) 0.059 Uiso 1 1 calc R . .
H21B H 0.655(3) 0.176(2) 0.56952(15) 0.059 Uiso 1 1 calc R . .
H21C H 0.517(3) 0.263(2) 0.5810(5) 0.059 Uiso 1 1 calc R . .
C22 C 0.2838(3) 0.4333(2) 0.27818(11) 0.0196(6) Uani 1 1 d . . .
C23 C 0.1668(3) 0.3891(2) 0.29480(11) 0.0208(7) Uani 1 1 d . . .
C24 C 0.0821(4) 0.3842(3) 0.26574(12) 0.0282(8) Uani 1 1 d . . .
H24 H 0.0981 0.4108 0.2352 0.034 Uiso 1 1 calc R . .
C25 C -0.0244(4) 0.3408(3) 0.28127(12) 0.0301(8) Uani 1 1 d . . .
H25 H -0.0827 0.3377 0.2618 0.036 Uiso 1 1 calc R . .
C26 C -0.0449(4) 0.3022(3) 0.32508(12) 0.0275(7) Uani 1 1 d . . .
C27 C 0.0353(4) 0.3056(3) 0.35506(12) 0.0343(9) Uani 1 1 d . . .
H27 H 0.0183 0.2780 0.3854 0.041 Uiso 1 1 calc R . .
C28 C 0.1417(4) 0.3508(3) 0.33945(12) 0.0294(8) Uani 1 1 d . . .
H28 H 0.1976 0.3555 0.3594 0.035 Uiso 1 1 calc R . .
C29 C 0.3646(3) 0.6896(2) 0.26647(11) 0.0205(7) Uani 1 1 d . . .
C30 C 0.2916(3) 0.7954(2) 0.27529(11) 0.0230(7) Uani 1 1 d . . .
C31 C 0.2902(4) 0.8289(3) 0.31584(13) 0.0318(8) Uani 1 1 d . . .
H31 H 0.3359 0.7836 0.3381 0.038 Uiso 1 1 calc R . .
C32 C 0.2217(4) 0.9287(3) 0.32359(15) 0.0423(10) Uani 1 1 d . . .
H32 H 0.2191 0.9528 0.3510 0.051 Uiso 1 1 calc R . .
C33 C 0.1576(4) 0.9915(3) 0.28979(17) 0.0452(11) Uani 1 1 d . . .
C34 C 0.1598(4) 0.9612(3) 0.24935(15) 0.0385(9) Uani 1 1 d . . .
H34 H 0.1161 1.0075 0.2269 0.046 Uiso 1 1 calc R . .
C35 C 0.2269(4) 0.8619(3) 0.24207(13) 0.0299(8) Uani 1 1 d . . .
H35 H 0.2290 0.8389 0.2145 0.036 Uiso 1 1 calc R . .
C36 C -0.2268(3) 0.9638(2) 0.04345(10) 0.0199(6) Uani 1 1 d . . .
C37 C -0.3562(4) 0.9467(3) 0.06702(12) 0.0269(7) Uani 1 1 d . . .
C38 C -0.4737(4) 1.0073(3) 0.05354(12) 0.0317(8) Uani 1 1 d . . .
H38 H -0.4711 1.0614 0.0296 0.038 Uiso 1 1 calc R . .
C39 C -0.5954(4) 0.9896(3) 0.07472(13) 0.0389(9) Uani 1 1 d . . .
H39 H -0.6763 1.0311 0.0657 0.047 Uiso 1 1 calc R . .
C40 C -0.5958(4) 0.9115(4) 0.10868(14) 0.0402(10) Uani 1 1 d . . .
C41 C -0.4812(5) 0.8475(4) 0.12243(16) 0.0516(12) Uani 1 1 d . . .
H41 H -0.4849 0.7922 0.1458 0.062 Uiso 1 1 calc R . .
C42 C -0.3608(4) 0.8663(3) 0.10120(15) 0.0443(11) Uani 1 1 d . . .
H42 H -0.2804 0.8236 0.1101 0.053 Uiso 1 1 calc R . .
C43 C -0.0058(3) 1.1248(2) 0.05688(11) 0.0212(7) Uani 1 1 d . . .
C44 C -0.0194(3) 1.1957(2) 0.08985(11) 0.0221(7) Uani 1 1 d . . .
C45 C 0.0356(3) 1.1606(3) 0.12914(11) 0.0255(7) Uani 1 1 d . . .
H45 H 0.0863 1.0917 0.1342 0.031 Uiso 1 1 calc R . .
C46 C 0.0163(4) 1.2264(3) 0.16048(12) 0.0296(8) Uani 1 1 d . . .
H46 H 0.0544 1.2040 0.1871 0.036 Uiso 1 1 calc R . .
C47 C -0.0598(4) 1.3254(3) 0.15232(13) 0.0326(8) Uani 1 1 d . . .
C48 C -0.1144(4) 1.3632(3) 0.11392(13) 0.0325(8) Uani 1 1 d . . .
H48 H -0.1652 1.4323 0.1092 0.039 Uiso 1 1 calc R . .
C49 C -0.0925(4) 1.2970(3) 0.08226(12) 0.0288(8) Uani 1 1 d . . .
H49 H -0.1277 1.3211 0.0551 0.035 Uiso 1 1 calc R . .
C50 C 0.2731(3) 0.7248(2) 0.05988(10) 0.0191(6) Uani 1 1 d . . .
C51 C 0.3751(3) 0.6361(2) 0.06664(10) 0.0219(7) Uani 1 1 d . . .
C52 C 0.3966(3) 0.6019(2) 0.11037(11) 0.0208(7) Uani 1 1 d . . .
C53 C 0.4398(3) 0.5684(2) 0.03232(10) 0.0212(7) Uani 1 1 d . . .
C54 C 0.4399(4) 0.6020(3) -0.01317(11) 0.0277(8) Uani 1 1 d . . .
C55 C 0.5023(4) 0.4650(3) 0.04447(11) 0.0282(8) Uani 1 1 d . . .
H55 H 0.5052 0.4401 0.0751 0.034 Uiso 1 1 calc R . .
C56 C 0.3948(4) 0.7468(3) -0.06836(14) 0.0383(9) Uani 1 1 d . . .
H56A H 0.492(3) 0.741(2) -0.0807(4) 0.058 Uiso 1 1 calc R . .
H56B H 0.346(3) 0.822(2) -0.07104(18) 0.058 Uiso 1 1 calc R . .
H56C H 0.355(3) 0.7085(18) -0.0857(5) 0.058 Uiso 1 1 calc R . .
C57 C 0.7121(3) 0.5737(2) 0.21964(10) 0.0205(7) Uani 1 1 d . . .
C58 C 0.8291(3) 0.6170(2) 0.20319(11) 0.0207(7) Uani 1 1 d . . .
C59 C 0.9121(4) 0.6219(3) 0.23265(12) 0.0264(7) Uani 1 1 d . . .
H59 H 0.8959 0.5944 0.2630 0.032 Uiso 1 1 calc R . .
C60 C 1.0189(4) 0.6674(3) 0.21732(12) 0.0289(8) Uani 1 1 d . . .
H60 H 1.0772 0.6704 0.2368 0.035 Uiso 1 1 calc R . .
C61 C 1.0376(4) 0.7078(3) 0.17331(12) 0.0266(7) Uani 1 1 d . . .
C62 C 0.9570(4) 0.7025(3) 0.14308(12) 0.0288(8) Uani 1 1 d . . .
H62 H 0.9733 0.7301 0.1127 0.035 Uiso 1 1 calc R . .
C63 C 0.8538(4) 0.6562(3) 0.15858(12) 0.0264(7) Uani 1 1 d . . .
H63 H 0.7983 0.6507 0.1386 0.032 Uiso 1 1 calc R . .
C64 C 0.6262(3) 0.3180(2) 0.23125(11) 0.0204(7) Uani 1 1 d . . .
C65 C 0.6973(3) 0.2117(2) 0.22277(11) 0.0235(7) Uani 1 1 d . . .
C66 C 0.6950(4) 0.1780(3) 0.18284(13) 0.0320(8) Uani 1 1 d . . .
H66 H 0.6486 0.2234 0.1608 0.038 Uiso 1 1 calc R . .
C67 C 0.7604(4) 0.0785(3) 0.17528(15) 0.0400(10) Uani 1 1 d . . .
H67 H 0.7616 0.0552 0.1478 0.048 Uiso 1 1 calc R . .
C68 C 0.8230(4) 0.0145(3) 0.20805(17) 0.0438(11) Uani 1 1 d . . .
C69 C 0.8265(4) 0.0452(3) 0.24815(16) 0.0413(10) Uani 1 1 d . . .
H69 H 0.8719 -0.0013 0.2701 0.050 Uiso 1 1 calc R . .
C70 C 0.7630(4) 0.1448(3) 0.25552(13) 0.0296(8) Uani 1 1 d . . .
H70 H 0.7639 0.1677 0.2828 0.036 Uiso 1 1 calc R . .


_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 O3 2.059(2) . ?
Ru1 O2 2.060(2) 2_756 ?
Ru1 O4 2.066(2) 2_756 ?
Ru1 O1 2.070(2) . ?
Ru1 N1 2.265(3) . ?
Ru1 Ru1 2.2889(6) 2_756 ?
Ru2 O17 2.014(2) . ?
Ru2 O15 2.023(2) . ?
Ru2 O6 2.027(2) . ?
Ru2 O8 2.031(2) . ?
Ru2 N2 2.256(3) . ?
Ru2 Ru3 2.2906(5) . ?
Ru3 O9 2.019(2) . ?
Ru3 O16 2.019(2) . ?
Ru3 O18 2.027(2) . ?
Ru3 O7 2.029(2) . ?
Ru3 N3 2.211(3) . ?
Ru4 O11 2.024(2) 2_575 ?
Ru4 O13 2.025(2) 2_575 ?
Ru4 O12 2.026(2) . ?
Ru4 O10 2.031(2) . ?
Ru4 N4 2.214(3) . ?
Ru4 Ru4 2.2960(6) 2_575 ?
F1 C5 1.350(5) . ?
F2 C12 1.352(5) . ?
F3 C26 1.353(4) . ?
F4 C33 1.348(4) . ?
F5 C40 1.358(5) . ?
F6 C47 1.349(4) . ?
F7 C61 1.339(4) . ?
F8 C68 1.347(4) . ?
O1 C1 1.272(4) . ?
O2 C1 1.267(4) . ?
O2 Ru1 2.060(2) 2_756 ?
O3 C8 1.269(4) . ?
O4 C8 1.264(4) . ?
O4 Ru1 2.066(2) 2_756 ?
O8 C29 1.280(4) . ?
O9 C29 1.258(4) . ?
O6 C22 1.270(4) . ?
O7 C22 1.268(4) . ?
O5 C19 1.362(4) . ?
O5 C21 1.423(4) . ?
O10 C36 1.277(4) . ?
O11 C36 1.274(4) . ?
O11 Ru4 2.024(2) 2_575 ?
O12 C43 1.270(4) . ?
O13 C43 1.273(4) . ?
O13 Ru4 2.025(2) 2_575 ?
O18 C64 1.273(4) . ?
O17 C64 1.282(4) . ?
O16 C57 1.278(4) . ?
O15 C57 1.281(4) . ?
O14 C56 1.379(5) . ?
O14 C54 1.379(4) . ?
N1 C15 1.143(4) . ?
N2 C17 1.152(4) . ?
N3 C52 1.147(4) . ?
N4 C50 1.158(4) . ?
C1 C2 1.489(5) . ?
C2 C7 1.383(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.386(6) . ?
C4 C5 1.370(6) . ?
C5 C6 1.354(7) . ?
C6 C7 1.378(6) . ?
C8 C9 1.495(5) . ?
C9 C10 1.377(5) . ?
C9 C14 1.398(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.378(5) . ?
C12 C13 1.373(6) . ?
C13 C14 1.386(6) . ?
C15 C16 1.411(4) . ?
C16 C17 1.416(4) . ?
C16 C18 1.428(5) . ?
C18 C20 1.413(4) . ?
C18 C19 1.436(4) . ?
C19 C20 1.370(5) 2_666 ?
C20 C19 1.370(5) 2_666 ?
C22 C23 1.482(5) . ?
C23 C28 1.390(5) . ?
C23 C24 1.400(5) . ?
C24 C25 1.375(5) . ?
C25 C26 1.363(5) . ?
C26 C27 1.379(5) . ?
C27 C28 1.389(5) . ?
C29 C30 1.483(4) . ?
C30 C35 1.396(5) . ?
C30 C31 1.400(5) . ?
C31 C32 1.394(5) . ?
C32 C33 1.388(6) . ?
C33 C34 1.374(6) . ?
C34 C35 1.381(5) . ?
C36 C37 1.480(5) . ?
C37 C42 1.386(5) . ?
C37 C38 1.386(5) . ?
C38 C39 1.389(5) . ?
C39 C40 1.357(6) . ?
C40 C41 1.380(6) . ?
C41 C42 1.383(6) . ?
C43 C44 1.480(5) . ?
C44 C49 1.391(5) . ?
C44 C45 1.397(5) . ?
C45 C46 1.378(5) . ?
C46 C47 1.379(5) . ?
C47 C48 1.374(5) . ?
C48 C49 1.387(5) . ?
C50 C51 1.400(4) . ?
C51 C52 1.390(4) . ?
C51 C53 1.472(4) . ?
C53 C54 1.400(4) . ?
C53 C55 1.402(4) . ?
C54 C55 1.386(5) 2_665 ?
C55 C54 1.386(5) 2_665 ?
C57 C58 1.475(5) . ?
C58 C63 1.391(5) . ?
C58 C59 1.395(5) . ?
C59 C60 1.394(5) . ?
C60 C61 1.374(5) . ?
C61 C62 1.397(5) . ?
C62 C63 1.370(5) . ?
C64 C65 1.481(4) . ?
C65 C66 1.393(5) . ?
C65 C70 1.393(5) . ?
C66 C67 1.382(5) . ?
C67 C68 1.363(6) . ?
C68 C69 1.382(6) . ?
C69 C70 1.377(5) . ?

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
O3 Ru1 O2 90.09(10) . 2_756 ?
O3 Ru1 O4 178.83(8) . 2_756 ?
O2 Ru1 O4 89.67(10) 2_756 2_756 ?
O3 Ru1 O1 89.76(10) . . ?
O2 Ru1 O1 178.71(9) 2_756 . ?
O4 Ru1 O1 90.45(10) 2_756 . ?
O3 Ru1 N1 94.45(10) . . ?
O2 Ru1 N1 85.31(10) 2_756 . ?
O4 Ru1 N1 86.67(10) 2_756 . ?
O1 Ru1 N1 95.98(10) . . ?
O3 Ru1 Ru1 90.13(6) . 2_756 ?
O2 Ru1 Ru1 88.65(6) 2_756 2_756 ?
O4 Ru1 Ru1 88.73(6) 2_756 2_756 ?
O1 Ru1 Ru1 90.07(6) . 2_756 ?
N1 Ru1 Ru1 172.43(7) . 2_756 ?
O17 Ru2 O15 90.56(10) . . ?
O17 Ru2 O6 89.28(10) . . ?
O15 Ru2 O6 178.87(8) . . ?
O17 Ru2 O8 178.56(9) . . ?
O15 Ru2 O8 89.70(9) . . ?
O6 Ru2 O8 90.43(9) . . ?
O17 Ru2 N2 88.32(10) . . ?
O15 Ru2 N2 92.76(10) . . ?
O6 Ru2 N2 88.36(10) . . ?
O8 Ru2 N2 93.08(9) . . ?
O17 Ru2 Ru3 88.81(6) . . ?
O15 Ru2 Ru3 89.74(6) . . ?
O6 Ru2 Ru3 89.14(6) . . ?
O8 Ru2 Ru3 89.77(6) . . ?
N2 Ru2 Ru3 176.22(8) . . ?
O9 Ru3 O16 90.17(10) . . ?
O9 Ru3 O18 178.50(8) . . ?
O16 Ru3 O18 90.22(9) . . ?
O9 Ru3 O7 90.40(10) . . ?
O16 Ru3 O7 178.30(8) . . ?
O18 Ru3 O7 89.17(9) . . ?
O9 Ru3 N3 88.76(9) . . ?
O16 Ru3 N3 88.34(10) . . ?
O18 Ru3 N3 92.70(9) . . ?
O7 Ru3 N3 93.28(10) . . ?
O9 Ru3 Ru2 88.58(6) . . ?
O16 Ru3 Ru2 88.97(6) . . ?
O18 Ru3 Ru2 89.98(6) . . ?
O7 Ru3 Ru2 89.44(6) . . ?
N3 Ru3 Ru2 176.21(8) . . ?
O11 Ru4 O13 90.69(10) 2_575 2_575 ?
O11 Ru4 O12 89.60(9) 2_575 . ?
O13 Ru4 O12 178.49(8) 2_575 . ?
O11 Ru4 O10 178.23(8) 2_575 . ?
O13 Ru4 O10 89.90(10) 2_575 . ?
O12 Ru4 O10 89.76(9) . . ?
O11 Ru4 N4 85.57(10) 2_575 . ?
O13 Ru4 N4 85.27(10) 2_575 . ?
O12 Ru4 N4 96.24(10) . . ?
O10 Ru4 N4 96.14(10) . . ?
O11 Ru4 Ru4 88.57(6) 2_575 2_575 ?
O13 Ru4 Ru4 88.41(6) 2_575 2_575 ?
O12 Ru4 Ru4 90.11(6) . 2_575 ?
O10 Ru4 Ru4 89.78(6) . 2_575 ?
N4 Ru4 Ru4 171.33(8) . 2_575 ?
C1 O1 Ru1 117.6(2) . . ?
C1 O2 Ru1 119.6(2) . 2_756 ?
C8 O3 Ru1 117.4(2) . . ?
C8 O4 Ru1 118.6(2) . 2_756 ?
C29 O8 Ru2 118.0(2) . . ?
C29 O9 Ru3 120.44(19) . . ?
C22 O6 Ru2 118.9(2) . . ?
C22 O7 Ru3 118.5(2) . . ?
C19 O5 C21 118.1(3) . . ?
C36 O10 Ru4 118.7(2) . . ?
C36 O11 Ru4 120.3(2) . 2_575 ?
C43 O12 Ru4 117.9(2) . . ?
C43 O13 Ru4 119.6(2) . 2_575 ?
C64 O18 Ru3 118.2(2) . . ?
C64 O17 Ru2 119.79(19) . . ?
C57 O16 Ru3 119.8(2) . . ?
C57 O15 Ru2 118.8(2) . . ?
C56 O14 C54 119.0(3) . . ?
C15 N1 Ru1 157.9(3) . . ?
C17 N2 Ru2 173.4(3) . . ?
C52 N3 Ru3 172.1(3) . . ?
C50 N4 Ru4 157.3(3) . . ?
O2 C1 O1 124.1(3) . . ?
O2 C1 C2 117.0(3) . . ?
O1 C1 C2 118.9(3) . . ?
C7 C2 C3 118.6(4) . . ?
C7 C2 C1 121.1(3) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 120.9(4) . . ?
C5 C4 C3 118.0(4) . . ?
F1 C5 C6 119.5(4) . . ?
F1 C5 C4 117.9(4) . . ?
C6 C5 C4 122.6(4) . . ?
C5 C6 C7 119.0(4) . . ?
C6 C7 C2 120.8(4) . . ?
O4 C8 O3 125.1(3) . . ?
O4 C8 C9 117.5(3) . . ?
O3 C8 C9 117.3(3) . . ?
C10 C9 C14 120.4(3) . . ?
C10 C9 C8 120.6(3) . . ?
C14 C9 C8 118.9(3) . . ?
C9 C10 C11 120.2(3) . . ?
C12 C11 C10 118.1(3) . . ?
F2 C12 C13 118.3(4) . . ?
F2 C12 C11 118.4(3) . . ?
C13 C12 C11 123.3(4) . . ?
C12 C13 C14 118.0(4) . . ?
C13 C14 C9 120.0(3) . . ?
N1 C15 C16 177.0(4) . . ?
C15 C16 C17 115.8(3) . . ?
C15 C16 C18 124.9(3) . . ?
C17 C16 C18 119.0(3) . . ?
N2 C17 C16 176.9(3) . . ?
C20 C18 C16 120.6(3) . . ?
C20 C18 C19 117.1(3) . . ?
C16 C18 C19 122.2(3) . . ?
O5 C19 C20 124.1(3) . 2_666 ?
O5 C19 C18 114.8(3) . . ?
C20 C19 C18 121.0(3) 2_666 . ?
C19 C20 C18 121.8(3) 2_666 . ?
O7 C22 O6 123.9(3) . . ?
O7 C22 C23 118.5(3) . . ?
O6 C22 C23 117.6(3) . . ?
C28 C23 C24 119.5(3) . . ?
C28 C23 C22 120.0(3) . . ?
C24 C23 C22 120.6(3) . . ?
C25 C24 C23 120.1(3) . . ?
C26 C25 C24 118.9(3) . . ?
F3 C26 C25 118.6(3) . . ?
F3 C26 C27 118.3(3) . . ?
C25 C26 C27 123.1(3) . . ?
C26 C27 C28 117.8(3) . . ?
C27 C28 C23 120.5(3) . . ?
O9 C29 O8 123.2(3) . . ?
O9 C29 C30 118.2(3) . . ?
O8 C29 C30 118.6(3) . . ?
C35 C30 C31 120.5(3) . . ?
C35 C30 C29 118.9(3) . . ?
C31 C30 C29 120.6(3) . . ?
C32 C31 C30 120.0(4) . . ?
C33 C32 C31 117.4(4) . . ?
F4 C33 C34 118.5(4) . . ?
F4 C33 C32 117.7(4) . . ?
C34 C33 C32 123.7(4) . . ?
C33 C34 C35 118.5(4) . . ?
C34 C35 C30 119.9(4) . . ?
O11 C36 O10 122.6(3) . . ?
O11 C36 C37 117.4(3) . . ?
O10 C36 C37 119.9(3) . . ?
C42 C37 C38 119.3(4) . . ?
C42 C37 C36 120.2(3) . . ?
C38 C37 C36 120.3(3) . . ?
C37 C38 C39 120.6(4) . . ?
C40 C39 C38 118.2(4) . . ?
C39 C40 F5 118.6(4) . . ?
C39 C40 C41 123.2(4) . . ?
F5 C40 C41 118.3(4) . . ?
C40 C41 C42 118.0(4) . . ?
C41 C42 C37 120.7(4) . . ?
O12 C43 O13 123.9(3) . . ?
O12 C43 C44 118.7(3) . . ?
O13 C43 C44 117.4(3) . . ?
C49 C44 C45 120.0(3) . . ?
C49 C44 C43 119.3(3) . . ?
C45 C44 C43 120.6(3) . . ?
C46 C45 C44 119.8(3) . . ?
C45 C46 C47 118.5(3) . . ?
F6 C47 C48 118.0(3) . . ?
F6 C47 C46 118.5(3) . . ?
C48 C47 C46 123.5(4) . . ?
C47 C48 C49 117.6(3) . . ?
C48 C49 C44 120.6(3) . . ?
N4 C50 C51 176.2(4) . . ?
C52 C51 C50 116.4(3) . . ?
C52 C51 C53 118.9(3) . . ?
C50 C51 C53 123.6(3) . . ?
N3 C52 C51 176.9(3) . . ?
C54 C53 C55 117.0(3) . . ?
C54 C53 C51 122.6(3) . . ?
C55 C53 C51 120.3(3) . . ?
O14 C54 C55 123.2(3) . 2_665 ?
O14 C54 C53 115.7(3) . . ?
C55 C54 C53 121.0(3) 2_665 . ?
C54 C55 C53 122.0(3) 2_665 . ?
O16 C57 O15 122.6(3) . . ?
O16 C57 C58 118.5(3) . . ?
O15 C57 C58 118.8(3) . . ?
C63 C58 C59 120.1(3) . . ?
C63 C58 C57 119.8(3) . . ?
C59 C58 C57 120.0(3) . . ?
C58 C59 C60 119.7(3) . . ?
C61 C60 C59 118.4(3) . . ?
F7 C61 C60 118.0(3) . . ?
F7 C61 C62 119.1(3) . . ?
C60 C61 C62 122.9(3) . . ?
C63 C62 C61 117.9(3) . . ?
C62 C63 C58 120.9(3) . . ?
O18 C64 O17 123.2(3) . . ?
O18 C64 C65 119.1(3) . . ?
O17 C64 C65 117.7(3) . . ?
C66 C65 C70 120.2(3) . . ?
C66 C65 C64 120.2(3) . . ?
C70 C65 C64 119.6(3) . . ?
C67 C66 C65 119.9(4) . . ?
C68 C67 C66 118.5(4) . . ?
F8 C68 C67 119.9(4) . . ?
F8 C68 C69 117.1(4) . . ?
C67 C68 C69 123.0(4) . . ?
C70 C69 C68 118.6(4) . . ?
C69 C70 C65 119.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.100
