# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1356a
_database_code_depnum_ccdc_archive 'CCDC 1039531'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C29 H33 Cl F6 N7 P Ru'
_chemical_formula_moiety         'C29 H33 Cl N7 Ru, P F6'
_chemical_formula_weight         761.11
_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                   9.6006(16)
_cell_length_b                   12.1733(19)
_cell_length_c                   13.646(2)
_cell_angle_alpha                80.999(5)
_cell_angle_beta                 83.265(5)
_cell_angle_gamma                83.885(5)
_cell_volume                     1558.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5241
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772.00
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.945

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

_diffrn_ambient_temperature      93
_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            13019
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_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             7047
_reflns_number_gt                5901
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0668
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7047
_refine_ls_number_parameters     412
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0370P)²+0.0000P] 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         0.430
_refine_diff_density_min         -0.560
_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)
;
Cl Cl 0.1484 0.1585
;
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)
;
P P 0.1023 0.0942
;
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)
;

#==============================================================================
# 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
Ru1 Ru -0.003482(15) 0.724207(13) 0.707941(11) 0.00944(5) Uani 1.0 2 d . . .
Cl1 Cl -0.11598(5) 0.79287(4) 0.55680(3) 0.01333(10) Uani 1.0 2 d . . .
P1 P 0.39684(6) 0.30706(5) 0.79732(4) 0.02081(12) Uani 1.0 2 d . . .
F1 F 0.39937(14) 0.17650(11) 0.83508(10) 0.0289(3) Uani 1.0 2 d . . .
F2 F 0.30903(14) 0.29355(12) 0.70818(10) 0.0335(4) Uani 1.0 2 d . . .
F3 F 0.25439(15) 0.32711(12) 0.86697(11) 0.0391(4) Uani 1.0 2 d . . .
F4 F 0.48747(16) 0.32203(13) 0.88513(10) 0.0398(4) Uani 1.0 2 d . . .
F5 F 0.54048(14) 0.28594(14) 0.72739(10) 0.0424(4) Uani 1.0 2 d . . .
F6 F 0.39557(18) 0.43836(12) 0.75964(11) 0.0459(4) Uani 1.0 2 d . . .
N1 N -0.04168(16) 0.57004(13) 0.69060(11) 0.0111(4) Uani 1.0 2 d . . .
N2 N -0.25124(16) 0.60627(13) 0.77954(12) 0.0125(4) Uani 1.0 2 d . . .
N3 N -0.32293(16) 0.76033(13) 0.83432(12) 0.0120(4) Uani 1.0 2 d . . .
N4 N 0.17101(16) 0.56291(14) 0.60012(12) 0.0136(4) Uani 1.0 2 d . . .
N5 N 0.30226(17) 0.69822(14) 0.56395(12) 0.0138(4) Uani 1.0 2 d . . .
N6 N 0.09127(16) 0.68271(13) 0.83656(11) 0.0116(4) Uani 1.0 2 d . . .
N7 N 0.03984(16) 0.87866(13) 0.73478(11) 0.0112(4) Uani 1.0 2 d . . .
C1 C -0.2082(2) 0.71072(16) 0.78333(13) 0.0115(4) Uani 1.0 2 d . . .
C2 C 0.1788(2) 0.67111(16) 0.61785(13) 0.0124(4) Uani 1.0 2 d . . .
C3 C -0.3852(2) 0.59204(17) 0.82715(15) 0.0164(4) Uani 1.0 2 d . . .
C4 C -0.4285(2) 0.68746(17) 0.86180(15) 0.0165(4) Uani 1.0 2 d . . .
C5 C 0.2845(2) 0.52594(18) 0.53744(15) 0.0174(5) Uani 1.0 2 d . . .
C6 C 0.3659(2) 0.61029(17) 0.51483(15) 0.0174(5) Uani 1.0 2 d . . .
C7 C -0.1652(2) 0.53017(16) 0.72665(14) 0.0128(4) Uani 1.0 2 d . . .
C8 C -0.2023(2) 0.42906(17) 0.71056(14) 0.0164(4) Uani 1.0 2 d . . .
C9 C -0.1042(3) 0.36576(17) 0.65401(15) 0.0191(5) Uani 1.0 2 d . . .
C10 C 0.0248(3) 0.40424(17) 0.61614(15) 0.0170(5) Uani 1.0 2 d . . .
C11 C 0.0511(2) 0.50736(16) 0.63564(14) 0.0141(4) Uani 1.0 2 d . . .
C12 C -0.3419(2) 0.87902(16) 0.85413(14) 0.0132(4) Uani 1.0 2 d . . .
C13 C -0.3193(2) 0.95512(16) 0.75459(14) 0.0160(4) Uani 1.0 2 d . . .
C14 C -0.4917(2) 0.90572(17) 0.90154(15) 0.0178(5) Uani 1.0 2 d . . .
C15 C -0.2370(2) 0.89340(18) 0.92617(15) 0.0187(5) Uani 1.0 2 d . . .
C16 C 0.3584(2) 0.81018(17) 0.55052(15) 0.0164(4) Uani 1.0 2 d . . .
C17 C 0.2549(3) 0.89293(18) 0.49344(15) 0.0200(5) Uani 1.0 2 d . . .
C18 C 0.5034(3) 0.8082(2) 0.49076(17) 0.0266(5) Uani 1.0 2 d . . .
C19 C 0.3747(3) 0.83849(19) 0.65328(15) 0.0207(5) Uani 1.0 2 d . . .
C20 C 0.12459(19) 0.76936(17) 0.87936(14) 0.0135(4) Uani 1.0 2 d . . .
C21 C 0.1848(2) 0.75020(18) 0.96929(14) 0.0177(5) Uani 1.0 2 d . . .
C22 C 0.2154(3) 0.64155(19) 1.01455(15) 0.0210(5) Uani 1.0 2 d . . .
C23 C 0.1854(3) 0.55413(18) 0.96917(15) 0.0220(5) Uani 1.0 2 d . . .
C24 C 0.1228(2) 0.57787(17) 0.88130(14) 0.0168(4) Uani 1.0 2 d . . .
C25 C 0.09778(19) 0.87963(16) 0.82144(14) 0.0124(4) Uani 1.0 2 d . . .
C26 C 0.1321(2) 0.97812(17) 0.84843(15) 0.0173(5) Uani 1.0 2 d . . .
C27 C 0.1127(2) 1.07762(18) 0.78555(16) 0.0204(5) Uani 1.0 2 d . . .
C28 C 0.0575(2) 1.07599(17) 0.69646(16) 0.0192(5) Uani 1.0 2 d . . .
C29 C 0.02117(19) 0.97699(16) 0.67451(14) 0.0138(4) Uani 1.0 2 d . . .
H3 H -0.4354 0.5277 0.8337 0.0197 Uiso 1.0 2 calc R . .
H4 H -0.5164 0.7034 0.8990 0.0198 Uiso 1.0 2 calc R . .
H5 H 0.3010 0.4551 0.5152 0.0209 Uiso 1.0 2 calc R . .
H6 H 0.4520 0.6107 0.4727 0.0209 Uiso 1.0 2 calc R . .
H8 H -0.2911 0.4035 0.7369 0.0197 Uiso 1.0 2 calc R . .
H9 H -0.1260 0.2953 0.6412 0.0229 Uiso 1.0 2 calc R . .
H10 H 0.0927 0.3611 0.5781 0.0204 Uiso 1.0 2 calc R . .
H13A H -0.2292 0.9312 0.7190 0.0192 Uiso 1.0 2 calc R . .
H13B H -0.3181 1.0323 0.7666 0.0192 Uiso 1.0 2 calc R . .
H13C H -0.3959 0.9507 0.7143 0.0192 Uiso 1.0 2 calc R . .
H14A H -0.5066 0.8584 0.9662 0.0214 Uiso 1.0 2 calc R . .
H14B H -0.5595 0.8914 0.8577 0.0214 Uiso 1.0 2 calc R . .
H14C H -0.5050 0.9844 0.9111 0.0214 Uiso 1.0 2 calc R . .
H15A H -0.1411 0.8730 0.8974 0.0224 Uiso 1.0 2 calc R . .
H15B H -0.2572 0.8450 0.9897 0.0224 Uiso 1.0 2 calc R . .
H15C H -0.2453 0.9714 0.9377 0.0224 Uiso 1.0 2 calc R . .
H17A H 0.1594 0.8862 0.5267 0.0240 Uiso 1.0 2 calc R . .
H17B H 0.2586 0.8766 0.4251 0.0240 Uiso 1.0 2 calc R . .
H17C H 0.2803 0.9691 0.4919 0.0240 Uiso 1.0 2 calc R . .
H18A H 0.5684 0.7519 0.5254 0.0319 Uiso 1.0 2 calc R . .
H18B H 0.5391 0.8818 0.4842 0.0319 Uiso 1.0 2 calc R . .
H18C H 0.4956 0.7897 0.4244 0.0319 Uiso 1.0 2 calc R . .
H19A H 0.4531 0.7906 0.6815 0.0248 Uiso 1.0 2 calc R . .
H19B H 0.2876 0.8262 0.6972 0.0248 Uiso 1.0 2 calc R . .
H19C H 0.3936 0.9169 0.6472 0.0248 Uiso 1.0 2 calc R . .
H21 H 0.2047 0.8113 0.9994 0.0212 Uiso 1.0 2 calc R . .
H22 H 0.2565 0.6273 1.0759 0.0251 Uiso 1.0 2 calc R . .
H23 H 0.2076 0.4790 0.9980 0.0264 Uiso 1.0 2 calc R . .
H24 H 0.1009 0.5175 0.8511 0.0202 Uiso 1.0 2 calc R . .
H26 H 0.1691 0.9769 0.9103 0.0207 Uiso 1.0 2 calc R . .
H27 H 0.1366 1.1454 0.8028 0.0244 Uiso 1.0 2 calc R . .
H28 H 0.0447 1.1428 0.6509 0.0230 Uiso 1.0 2 calc R . .
H29 H -0.0190 0.9778 0.6140 0.0165 Uiso 1.0 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  '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
Ru1 Cl1 2.4310(6) yes . .
Ru1 N1 2.0046(17) yes . .
Ru1 N6 2.0402(16) yes . .
Ru1 N7 2.0640(17) yes . .
Ru1 C1 2.1190(19) yes . .
Ru1 C2 2.1201(18) yes . .
P1 F1 1.5908(15) yes . .
P1 F2 1.5969(17) yes . .
P1 F3 1.5906(15) yes . .
P1 F4 1.6040(17) yes . .
P1 F5 1.6034(14) yes . .
P1 F6 1.5998(16) yes . .
N1 C7 1.340(3) yes . .
N1 C11 1.347(3) yes . .
N2 C1 1.388(3) yes . .
N2 C3 1.386(3) yes . .
N2 C7 1.403(3) yes . .
N3 C1 1.368(3) yes . .
N3 C4 1.397(3) yes . .
N3 C12 1.499(3) yes . .
N4 C2 1.387(3) yes . .
N4 C5 1.385(3) yes . .
N4 C11 1.397(3) yes . .
N5 C2 1.363(3) yes . .
N5 C6 1.399(3) yes . .
N5 C16 1.496(3) yes . .
N6 C20 1.366(3) yes . .
N6 C24 1.345(3) yes . .
N7 C25 1.367(3) yes . .
N7 C29 1.350(3) yes . .
C3 C4 1.330(3) yes . .
C5 C6 1.332(3) yes . .
C7 C8 1.374(3) yes . .
C8 C9 1.392(3) yes . .
C9 C10 1.385(3) yes . .
C10 C11 1.378(3) yes . .
C12 C13 1.527(3) yes . .
C12 C14 1.530(3) yes . .
C12 C15 1.528(3) yes . .
C16 C17 1.527(3) yes . .
C16 C18 1.528(3) yes . .
C16 C19 1.524(4) yes . .
C20 C21 1.394(3) yes . .
C20 C25 1.461(3) yes . .
C21 C22 1.386(3) yes . .
C22 C23 1.383(4) yes . .
C23 C24 1.381(3) yes . .
C25 C26 1.390(3) yes . .
C26 C27 1.379(3) yes . .
C27 C28 1.386(4) yes . .
C28 C29 1.375(3) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 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
Cl1 Ru1 N1 87.74(5) yes . . .
Cl1 Ru1 N6 174.33(5) yes . . .
Cl1 Ru1 N7 95.93(5) yes . . .
Cl1 Ru1 C1 87.33(6) yes . . .
Cl1 Ru1 C2 88.71(6) yes . . .
N1 Ru1 N6 97.88(7) yes . . .
N1 Ru1 N7 176.29(6) yes . . .
N1 Ru1 C1 77.78(7) yes . . .
N1 Ru1 C2 77.40(7) yes . . .
N6 Ru1 N7 78.45(7) yes . . .
N6 Ru1 C1 93.06(7) yes . . .
N6 Ru1 C2 93.28(7) yes . . .
N7 Ru1 C1 101.76(7) yes . . .
N7 Ru1 C2 103.20(7) yes . . .
C1 Ru1 C2 155.00(8) yes . . .
F1 P1 F2 90.20(8) yes . . .
F1 P1 F3 89.90(8) yes . . .
F1 P1 F4 90.56(8) yes . . .
F1 P1 F5 89.70(8) yes . . .
F1 P1 F6 179.52(10) yes . . .
F2 P1 F3 90.25(8) yes . . .
F2 P1 F4 178.75(8) yes . . .
F2 P1 F5 89.76(8) yes . . .
F2 P1 F6 90.20(9) yes . . .
F3 P1 F4 90.74(9) yes . . .
F3 P1 F5 179.60(9) yes . . .
F3 P1 F6 90.36(9) yes . . .
F4 P1 F5 89.25(8) yes . . .
F4 P1 F6 89.03(9) yes . . .
F5 P1 F6 90.04(9) yes . . .
Ru1 N1 C7 120.69(13) yes . . .
Ru1 N1 C11 120.99(13) yes . . .
C7 N1 C11 118.10(18) yes . . .
C1 N2 C3 112.87(16) yes . . .
C1 N2 C7 120.34(16) yes . . .
C3 N2 C7 126.69(18) yes . . .
C1 N3 C4 111.09(17) yes . . .
C1 N3 C12 126.25(16) yes . . .
C4 N3 C12 122.55(15) yes . . .
C2 N4 C5 112.61(17) yes . . .
C2 N4 C11 120.41(16) yes . . .
C5 N4 C11 126.64(19) yes . . .
C2 N5 C6 111.29(17) yes . . .
C2 N5 C16 125.25(17) yes . . .
C6 N5 C16 123.25(16) yes . . .
Ru1 N6 C20 116.43(12) yes . . .
Ru1 N6 C24 125.14(15) yes . . .
C20 N6 C24 118.43(17) yes . . .
Ru1 N7 C25 115.82(12) yes . . .
Ru1 N7 C29 126.85(14) yes . . .
C25 N7 C29 117.29(18) yes . . .
Ru1 C1 N2 109.87(13) yes . . .
Ru1 C1 N3 148.06(16) yes . . .
N2 C1 N3 102.05(16) yes . . .
Ru1 C2 N4 110.22(13) yes . . .
Ru1 C2 N5 147.39(16) yes . . .
N4 C2 N5 102.29(16) yes . . .
N2 C3 C4 105.47(18) yes . . .
N3 C4 C3 108.50(17) yes . . .
N4 C5 C6 105.75(19) yes . . .
N5 C6 C5 108.05(17) yes . . .
N1 C7 N2 111.19(18) yes . . .
N1 C7 C8 123.59(18) yes . . .
N2 C7 C8 125.19(18) yes . . .
C7 C8 C9 117.09(19) yes . . .
C8 C9 C10 120.8(2) yes . . .
C9 C10 C11 117.54(19) yes . . .
N1 C11 N4 110.86(18) yes . . .
N1 C11 C10 122.89(19) yes . . .
N4 C11 C10 126.22(18) yes . . .
N3 C12 C13 108.21(16) yes . . .
N3 C12 C14 109.86(16) yes . . .
N3 C12 C15 108.51(15) yes . . .
C13 C12 C14 108.84(15) yes . . .
C13 C12 C15 112.18(17) yes . . .
C14 C12 C15 109.22(17) yes . . .
N5 C16 C17 107.06(17) yes . . .
N5 C16 C18 110.85(18) yes . . .
N5 C16 C19 108.24(16) yes . . .
C17 C16 C18 109.47(16) yes . . .
C17 C16 C19 113.24(18) yes . . .
C18 C16 C19 108.00(18) yes . . .
N6 C20 C21 120.97(18) yes . . .
N6 C20 C25 114.70(17) yes . . .
C21 C20 C25 124.3(2) yes . . .
C20 C21 C22 119.6(2) yes . . .
C21 C22 C23 119.0(2) yes . . .
C22 C23 C24 118.92(19) yes . . .
N6 C24 C23 122.9(2) yes . . .
N7 C25 C20 114.34(18) yes . . .
N7 C25 C26 121.65(17) yes . . .
C20 C25 C26 123.97(19) yes . . .
C25 C26 C27 120.1(2) yes . . .
C26 C27 C28 118.2(2) yes . . .
C27 C28 C29 119.56(19) yes . . .
N7 C29 C28 123.20(19) yes . . .
N2 C3 H3 127.267 no . . .
C4 C3 H3 127.264 no . . .
N3 C4 H4 125.751 no . . .
C3 C4 H4 125.754 no . . .
N4 C5 H5 127.123 no . . .
C6 C5 H5 127.123 no . . .
N5 C6 H6 125.977 no . . .
C5 C6 H6 125.973 no . . .
C7 C8 H8 121.455 no . . .
C9 C8 H8 121.451 no . . .
C8 C9 H9 119.613 no . . .
C10 C9 H9 119.615 no . . .
C9 C10 H10 121.227 no . . .
C11 C10 H10 121.230 no . . .
C12 C13 H13A 109.471 no . . .
C12 C13 H13B 109.478 no . . .
C12 C13 H13C 109.471 no . . .
H13A C13 H13B 109.472 no . . .
H13A C13 H13C 109.470 no . . .
H13B C13 H13C 109.465 no . . .
C12 C14 H14A 109.470 no . . .
C12 C14 H14B 109.470 no . . .
C12 C14 H14C 109.471 no . . .
H14A C14 H14B 109.469 no . . .
H14A C14 H14C 109.474 no . . .
H14B C14 H14C 109.474 no . . .
C12 C15 H15A 109.476 no . . .
C12 C15 H15B 109.482 no . . .
C12 C15 H15C 109.476 no . . .
H15A C15 H15B 109.466 no . . .
H15A C15 H15C 109.463 no . . .
H15B C15 H15C 109.464 no . . .
C16 C17 H17A 109.473 no . . .
C16 C17 H17B 109.465 no . . .
C16 C17 H17C 109.468 no . . .
H17A C17 H17B 109.468 no . . .
H17A C17 H17C 109.477 no . . .
H17B C17 H17C 109.477 no . . .
C16 C18 H18A 109.472 no . . .
C16 C18 H18B 109.471 no . . .
C16 C18 H18C 109.468 no . . .
H18A C18 H18B 109.478 no . . .
H18A C18 H18C 109.467 no . . .
H18B C18 H18C 109.471 no . . .
C16 C19 H19A 109.472 no . . .
C16 C19 H19B 109.463 no . . .
C16 C19 H19C 109.467 no . . .
H19A C19 H19B 109.469 no . . .
H19A C19 H19C 109.479 no . . .
H19B C19 H19C 109.477 no . . .
C20 C21 H21 120.181 no . . .
C22 C21 H21 120.175 no . . .
C21 C22 H22 120.479 no . . .
C23 C22 H22 120.478 no . . .
C22 C23 H23 120.540 no . . .
C24 C23 H23 120.541 no . . .
N6 C24 H24 118.535 no . . .
C23 C24 H24 118.530 no . . .
C25 C26 H26 119.967 no . . .
C27 C26 H26 119.957 no . . .
C26 C27 H27 120.917 no . . .
C28 C27 H27 120.920 no . . .
C27 C28 H28 120.213 no . . .
C29 C28 H28 120.222 no . . .
N7 C29 H29 118.395 no . . .
C28 C29 H29 118.403 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Ru1 N1 C7 -86.10(10) no . . . .
Cl1 Ru1 N1 C11 88.45(11) no . . . .
Cl1 Ru1 N7 C25 175.52(9) no . . . .
Cl1 Ru1 N7 C29 -6.79(12) no . . . .
Cl1 Ru1 C1 N2 88.99(10) no . . . .
Cl1 Ru1 C1 N3 -88.9(3) no . . . .
Cl1 Ru1 C2 N4 -89.28(10) no . . . .
Cl1 Ru1 C2 N5 86.1(3) no . . . .
N1 Ru1 N6 C20 -174.74(10) no . . . .
N1 Ru1 N6 C24 5.32(12) no . . . .
N6 Ru1 N1 C7 93.10(11) no . . . .
N6 Ru1 N1 C11 -92.35(11) no . . . .
N1 Ru1 C1 N2 0.72(10) no . . . .
N1 Ru1 C1 N3 -177.1(3) no . . . .
C1 Ru1 N1 C7 1.65(11) no . . . .
C1 Ru1 N1 C11 176.20(12) no . . . .
N1 Ru1 C2 N4 -1.31(10) no . . . .
N1 Ru1 C2 N5 174.1(3) no . . . .
C2 Ru1 N1 C7 -175.28(12) no . . . .
C2 Ru1 N1 C11 -0.73(11) no . . . .
N6 Ru1 N7 C25 -3.72(9) no . . . .
N6 Ru1 N7 C29 173.96(13) no . . . .
N7 Ru1 N6 C20 4.73(9) no . . . .
N7 Ru1 N6 C24 -175.22(12) no . . . .
N6 Ru1 C1 N2 -96.68(11) no . . . .
N6 Ru1 C1 N3 85.5(3) no . . . .
C1 Ru1 N6 C20 -96.66(11) no . . . .
C1 Ru1 N6 C24 83.40(12) no . . . .
N6 Ru1 C2 N4 96.04(11) no . . . .
N6 Ru1 C2 N5 -88.6(3) no . . . .
C2 Ru1 N6 C20 107.54(11) no . . . .
C2 Ru1 N6 C24 -72.41(12) no . . . .
N7 Ru1 C1 N2 -175.51(10) no . . . .
N7 Ru1 C1 N3 6.6(3) no . . . .
C1 Ru1 N7 C25 87.03(11) no . . . .
C1 Ru1 N7 C29 -95.29(12) no . . . .
N7 Ru1 C2 N4 174.93(10) no . . . .
N7 Ru1 C2 N5 -9.7(3) no . . . .
C2 Ru1 N7 C25 -94.41(10) no . . . .
C2 Ru1 N7 C29 83.27(12) no . . . .
C1 Ru1 C2 N4 -8.4(3) no . . . .
C1 Ru1 C2 N5 166.98(17) no . . . .
C2 Ru1 C1 N2 7.8(3) no . . . .
C2 Ru1 C1 N3 -170.06(17) no . . . .
Ru1 N1 C7 N2 -3.6(2) no . . . .
Ru1 N1 C7 C8 174.64(11) no . . . .
Ru1 N1 C11 N4 2.6(2) no . . . .
Ru1 N1 C11 C10 -175.42(11) no . . . .
C7 N1 C11 N4 177.26(15) no . . . .
C7 N1 C11 C10 -0.7(3) no . . . .
C11 N1 C7 N2 -178.28(14) no . . . .
C11 N1 C7 C8 -0.1(3) no . . . .
C1 N2 C3 C4 -0.1(2) no . . . .
C3 N2 C1 Ru1 -179.65(13) no . . . .
C3 N2 C1 N3 -0.8(2) no . . . .
C1 N2 C7 N1 4.3(3) no . . . .
C1 N2 C7 C8 -173.90(16) no . . . .
C7 N2 C1 Ru1 -3.0(2) no . . . .
C7 N2 C1 N3 175.85(15) no . . . .
C3 N2 C7 N1 -179.55(16) no . . . .
C3 N2 C7 C8 2.3(3) no . . . .
C7 N2 C3 C4 -176.47(16) no . . . .
C1 N3 C4 C3 -1.5(2) no . . . .
C4 N3 C1 Ru1 179.3(2) no . . . .
C4 N3 C1 N2 1.37(19) no . . . .
C1 N3 C12 C13 54.0(3) no . . . .
C1 N3 C12 C14 172.73(16) no . . . .
C1 N3 C12 C15 -67.9(2) no . . . .
C12 N3 C1 Ru1 3.1(4) no . . . .
C12 N3 C1 N2 -174.83(15) no . . . .
C4 N3 C12 C13 -121.77(17) no . . . .
C4 N3 C12 C14 -3.1(3) no . . . .
C4 N3 C12 C15 116.27(18) no . . . .
C12 N3 C4 C3 174.85(15) no . . . .
C2 N4 C5 C6 0.1(2) no . . . .
C5 N4 C2 Ru1 177.04(13) no . . . .
C5 N4 C2 N5 -0.4(2) no . . . .
C2 N4 C11 N1 -3.9(3) no . . . .
C2 N4 C11 C10 174.05(16) no . . . .
C11 N4 C2 Ru1 3.3(2) no . . . .
C11 N4 C2 N5 -174.16(15) no . . . .
C5 N4 C11 N1 -176.67(16) no . . . .
C5 N4 C11 C10 1.2(3) no . . . .
C11 N4 C5 C6 173.39(16) no . . . .
C2 N5 C6 C5 -0.5(3) no . . . .
C6 N5 C2 Ru1 -175.0(2) no . . . .
C6 N5 C2 N4 0.56(19) no . . . .
C2 N5 C16 C17 -64.0(3) no . . . .
C2 N5 C16 C18 176.64(16) no . . . .
C2 N5 C16 C19 58.4(3) no . . . .
C16 N5 C2 Ru1 -0.1(4) no . . . .
C16 N5 C2 N4 175.49(16) no . . . .
C6 N5 C16 C17 110.33(18) no . . . .
C6 N5 C16 C18 -9.0(3) no . . . .
C6 N5 C16 C19 -127.29(17) no . . . .
C16 N5 C6 C5 -175.57(15) no . . . .
Ru1 N6 C20 C21 177.58(10) no . . . .
Ru1 N6 C20 C25 -4.96(18) no . . . .
Ru1 N6 C24 C23 -179.15(11) no . . . .
C20 N6 C24 C23 0.9(3) no . . . .
C24 N6 C20 C21 -2.5(3) no . . . .
C24 N6 C20 C25 174.99(14) no . . . .
Ru1 N7 C25 C20 2.24(18) no . . . .
Ru1 N7 C25 C26 179.94(11) no . . . .
Ru1 N7 C29 C28 -177.64(10) no . . . .
C25 N7 C29 C28 0.0(3) no . . . .
C29 N7 C25 C20 -175.68(14) no . . . .
C29 N7 C25 C26 2.0(3) no . . . .
N2 C3 C4 N3 0.9(2) no . . . .
N4 C5 C6 N5 0.2(3) no . . . .
N1 C7 C8 C9 0.4(3) no . . . .
N2 C7 C8 C9 178.38(16) no . . . .
C7 C8 C9 C10 0.0(3) no . . . .
C8 C9 C10 C11 -0.7(3) no . . . .
C9 C10 C11 N1 1.1(3) no . . . .
C9 C10 C11 N4 -176.56(17) no . . . .
N6 C20 C21 C22 2.0(3) no . . . .
N6 C20 C25 N7 1.7(3) no . . . .
N6 C20 C25 C26 -175.91(14) no . . . .
C21 C20 C25 N7 179.09(16) no . . . .
C21 C20 C25 C26 1.5(3) no . . . .
C25 C20 C21 C22 -175.17(15) no . . . .
C20 C21 C22 C23 0.0(3) no . . . .
C21 C22 C23 C24 -1.5(3) no . . . .
C22 C23 C24 N6 1.1(3) no . . . .
N7 C25 C26 C27 -2.3(3) no . . . .
C20 C25 C26 C27 175.12(15) no . . . .
C25 C26 C27 C28 0.6(3) no . . . .
C26 C27 C28 C29 1.4(3) no . . . .
C27 C28 C29 N7 -1.7(3) 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
Cl1 C29 3.404(3) no . .
N1 C3 3.598(3) no . .
N1 C5 3.595(3) no . .
N1 C9 2.752(3) no . .
N1 C24 3.217(3) no . .
N2 C11 3.520(3) no . .
N3 C7 3.488(3) no . .
N4 C7 3.508(3) no . .
N5 C11 3.479(3) no . .
N6 C22 2.783(3) no . .
N7 C13 3.464(3) no . .
N7 C15 3.512(3) no . .
N7 C19 3.287(3) no . .
N7 C27 2.799(3) no . .
C1 C13 3.033(3) no . .
C1 C15 3.150(3) no . .
C2 C17 3.066(3) no . .
C2 C19 3.043(4) no . .
C2 C24 3.592(3) no . .
C3 C8 3.023(3) no . .
C4 C7 3.527(3) no . .
C4 C13 3.568(3) no . .
C4 C14 2.784(3) no . .
C4 C15 3.534(4) no . .
C5 C10 3.038(3) no . .
C6 C11 3.523(3) no . .
C6 C17 3.469(3) no . .
C6 C18 2.826(4) no . .
C7 C10 2.726(3) no . .
C8 C11 2.735(3) no . .
C13 C29 3.347(3) no . .
C15 C25 3.359(3) no . .
C17 C29 3.345(3) no . .
C19 C25 3.351(3) no . .
C20 C23 2.747(3) no . .
C21 C24 2.724(4) no . .
C21 C26 3.023(3) no . .
C25 C28 2.730(3) no . .
C26 C29 2.716(3) no . .
Cl1 C10 3.596(3) no . 2_566
Cl1 C28 3.580(3) no . 2_576
F1 C14 3.367(3) no . 1_645
F1 C15 3.463(3) no . 2_567
F1 C27 3.298(3) no . 1_545
F2 N4 3.564(2) no . .
F2 C5 3.378(3) no . .
F2 C10 3.214(3) no . .
F2 C11 3.505(3) no . .
F2 C18 3.403(3) no . 2_666
F2 C27 3.361(3) no . 1_545
F3 C15 3.580(3) no . 2_567
F3 C23 3.259(3) no . .
F3 C24 3.203(3) no . .
F4 C3 3.569(3) no . 1_655
F4 C4 3.419(3) no . 2_567
F4 C22 3.403(3) no . 2_667
F5 C6 3.401(3) no . 2_666
F5 C8 3.137(3) no . 1_655
F5 C18 3.438(3) no . 2_666
F6 N4 3.325(3) no . .
F6 C3 3.258(3) no . 1_655
F6 C5 3.312(3) no . .
F6 C24 3.379(3) no . .
N4 F2 3.564(2) no . .
N4 F6 3.325(3) no . .
N4 C9 3.557(3) no . 2_566
C3 F4 3.569(3) no . 1_455
C3 F6 3.258(3) no . 1_455
C4 F4 3.419(3) no . 2_567
C5 F2 3.378(3) no . .
C5 F6 3.312(3) no . .
C5 C8 3.511(3) no . 2_566
C5 C9 3.325(3) no . 2_566
C6 F5 3.401(3) no . 2_666
C6 C6 3.554(3) no . 2_666
C6 C9 3.563(3) no . 2_566
C8 F5 3.137(3) no . 1_455
C8 C5 3.511(3) no . 2_566
C9 N4 3.557(3) no . 2_566
C9 C5 3.325(3) no . 2_566
C9 C6 3.563(3) no . 2_566
C10 Cl1 3.596(3) no . 2_566
C10 F2 3.214(3) no . .
C10 C11 3.572(3) no . 2_566
C11 F2 3.505(3) no . .
C11 C10 3.572(3) no . 2_566
C14 F1 3.367(3) no . 1_465
C15 F1 3.463(3) no . 2_567
C15 F3 3.580(3) no . 2_567
C18 F2 3.403(3) no . 2_666
C18 F5 3.438(3) no . 2_666
C22 F4 3.403(3) no . 2_667
C23 F3 3.259(3) no . .
C24 F3 3.203(3) no . .
C24 F6 3.379(3) no . .
C27 F1 3.298(3) no . 1_565
C27 F2 3.361(3) no . 1_565
C28 Cl1 3.580(3) no . 2_576
Ru1 H13A 3.1542 no . .
Ru1 H15A 3.4445 no . .
Ru1 H17A 3.2675 no . .
Ru1 H19B 3.1558 no . .
Ru1 H24 3.0883 no . .
Ru1 H29 3.1474 no . .
Cl1 H13A 3.0213 no . .
Cl1 H17A 2.9475 no . .
Cl1 H29 2.7769 no . .
N1 H8 3.2443 no . .
N1 H10 3.2476 no . .
N1 H24 2.6754 no . .
N2 H4 3.0859 no . .
N2 H8 2.6990 no . .
N3 H3 3.1380 no . .
N3 H13A 2.5803 no . .
N3 H13B 3.2986 no . .
N3 H13C 2.6983 no . .
N3 H14A 2.6937 no . .
N3 H14B 2.6502 no . .
N3 H14C 3.3232 no . .
N3 H15A 2.6273 no . .
N3 H15B 2.6630 no . .
N3 H15C 3.3068 no . .
N4 H6 3.0911 no . .
N4 H10 2.7144 no . .
N4 H24 3.3816 no . .
N5 H5 3.1350 no . .
N5 H17A 2.5515 no . .
N5 H17B 2.6807 no . .
N5 H17C 3.2816 no . .
N5 H18A 2.6767 no . .
N5 H18B 3.3299 no . .
N5 H18C 2.6953 no . .
N5 H19A 2.7186 no . .
N5 H19B 2.5555 no . .
N5 H19C 3.2904 no . .
N6 H15A 3.1776 no . .
N6 H19B 3.0073 no . .
N6 H21 3.2546 no . .
N6 H23 3.2446 no . .
N7 H13A 2.6198 no . .
N7 H15A 2.6495 no . .
N7 H17A 2.9268 no . .
N7 H19B 2.4131 no . .
N7 H19C 3.5203 no . .
N7 H26 3.2577 no . .
N7 H28 3.2439 no . .
C1 H3 3.2245 no . .
C1 H4 3.1889 no . .
C1 H13A 2.6846 no . .
C1 H13C 3.3294 no . .
C1 H15A 2.8653 no . .
C1 H15B 3.4333 no . .
C2 H5 3.2192 no . .
C2 H6 3.1888 no . .
C2 H17A 2.7151 no . .
C2 H17B 3.4116 no . .
C2 H19A 3.3989 no . .
C2 H19B 2.6742 no . .
C2 H24 3.4736 no . .
C3 H8 2.7902 no . .
C4 H13C 3.5308 no . .
C4 H14A 2.6963 no . .
C4 H14B 2.6564 no . .
C4 H15B 3.4381 no . .
C5 H10 2.8153 no . .
C6 H17B 3.3779 no . .
C6 H18A 2.7625 no . .
C6 H18C 2.6879 no . .
C7 H3 2.8244 no . .
C7 H9 3.2222 no . .
C7 H24 3.2069 no . .
C8 H3 2.9064 no . .
C8 H10 3.2774 no . .
C10 H5 2.9218 no . .
C10 H8 3.2777 no . .
C11 H5 2.8178 no . .
C11 H9 3.2250 no . .
C11 H24 3.0569 no . .
C12 H4 2.8044 no . .
C13 H14A 3.3365 no . .
C13 H14B 2.6795 no . .
C13 H14C 2.6604 no . .
C13 H15A 2.7444 no . .
C13 H15B 3.3727 no . .
C13 H15C 2.7176 no . .
C13 H29 3.2825 no . .
C14 H4 2.5053 no . .
C14 H13A 3.3329 no . .
C14 H13B 2.7352 no . .
C14 H13C 2.6068 no . .
C14 H15A 3.3426 no . .
C14 H15B 2.6583 no . .
C14 H15C 2.6979 no . .
C15 H13A 2.7862 no . .
C15 H13B 2.6778 no . .
C15 H13C 3.3698 no . .
C15 H14A 2.6482 no . .
C15 H14B 3.3416 no . .
C15 H14C 2.7091 no . .
C16 H6 2.8197 no . .
C17 H18A 3.3422 no . .
C17 H18B 2.7060 no . .
C17 H18C 2.6551 no . .
C17 H19A 3.3765 no . .
C17 H19B 2.8162 no . .
C17 H19C 2.6824 no . .
C17 H29 3.1026 no . .
C18 H6 2.5603 no . .
C18 H17A 3.3389 no . .
C18 H17B 2.6201 no . .
C18 H17C 2.7438 no . .
C18 H19A 2.5703 no . .
C18 H19B 3.3166 no . .
C18 H19C 2.7349 no . .
C19 H17A 2.8040 no . .
C19 H17B 3.3777 no . .
C19 H17C 2.6946 no . .
C19 H18A 2.6481 no . .
C19 H18B 2.6527 no . .
C19 H18C 3.3231 no . .
C20 H15A 2.7243 no . .
C20 H19B 2.8089 no . .
C20 H22 3.2652 no . .
C20 H24 3.1847 no . .
C20 H26 2.7107 no . .
C21 H15A 3.4997 no . .
C21 H23 3.2503 no . .
C21 H26 2.7443 no . .
C22 H24 3.2326 no . .
C23 H21 3.2478 no . .
C24 H22 3.2442 no . .
C25 H13A 3.5411 no . .
C25 H15A 2.4073 no . .
C25 H19B 2.4472 no . .
C25 H19C 3.5040 no . .
C25 H21 2.7230 no . .
C25 H27 3.2630 no . .
C25 H29 3.1783 no . .
C26 H15A 3.0002 no . .
C26 H19B 3.1295 no . .
C26 H21 2.7534 no . .
C26 H28 3.2364 no . .
C27 H29 3.2357 no . .
C28 H13A 3.3821 no . .
C28 H17A 3.5103 no . .
C28 H19B 3.5629 no . .
C28 H26 3.2361 no . .
C29 H13A 2.5087 no . .
C29 H13B 3.3884 no . .
C29 H15A 3.3741 no . .
C29 H17A 2.6091 no . .
C29 H17C 3.3132 no . .
C29 H19B 3.0028 no . .
C29 H19C 3.5604 no . .
C29 H27 3.2494 no . .
H3 H4 2.4603 no . .
H3 H8 2.3874 no . .
H4 H14A 2.2389 no . .
H4 H14B 2.2751 no . .
H4 H14C 3.4646 no . .
H5 H6 2.4634 no . .
H5 H10 2.4130 no . .
H6 H17B 3.5625 no . .
H6 H18A 2.3889 no . .
H6 H18B 3.5209 no . .
H6 H18C 2.2457 no . .
H8 H9 2.3570 no . .
H9 H10 2.3474 no . .
H13A H14B 3.5366 no . .
H13A H14C 3.5835 no . .
H13A H15A 2.6387 no . .
H13A H15C 3.0825 no . .
H13A H29 2.3997 no . .
H13B H14B 3.0595 no . .
H13B H14C 2.5453 no . .
H13B H15A 2.9597 no . .
H13B H15B 3.5728 no . .
H13B H15C 2.4931 no . .
H13B H29 3.4131 no . .
H13C H14A 3.5219 no . .
H13C H14B 2.4282 no . .
H13C H14C 2.8412 no . .
H13C H15C 3.5777 no . .
H14A H15A 3.5410 no . .
H14A H15B 2.4382 no . .
H14A H15C 2.9453 no . .
H14B H15B 3.5424 no . .
H14C H15B 2.9770 no . .
H14C H15C 2.5461 no . .
H15A H26 3.3896 no . .
H17A H18C 3.5215 no . .
H17A H19B 2.7223 no . .
H17A H19C 3.0239 no . .
H17A H29 2.2637 no . .
H17B H18A 3.5173 no . .
H17B H18B 2.9101 no . .
H17B H18C 2.4049 no . .
H17B H19C 3.5552 no . .
H17C H18B 2.5925 no . .
H17C H18C 3.0184 no . .
H17C H19A 3.5561 no . .
H17C H19B 3.0609 no . .
H17C H19C 2.4598 no . .
H17C H29 3.1481 no . .
H18A H19A 2.3734 no . .
H18A H19B 3.4985 no . .
H18A H19C 3.0475 no . .
H18B H19A 2.8114 no . .
H18B H19B 3.5805 no . .
H18B H19C 2.5545 no . .
H18C H19A 3.4864 no . .
H19B H29 3.5117 no . .
H21 H22 2.3456 no . .
H21 H26 2.2012 no . .
H22 H23 2.3475 no . .
H23 H24 2.3177 no . .
H26 H27 2.3418 no . .
H27 H28 2.3524 no . .
H28 H29 2.3052 no . .
Cl1 H9 3.5719 no . 2_566
Cl1 H10 2.8013 no . 2_566
Cl1 H17C 3.1620 no . 2_576
Cl1 H18A 3.2105 no . 1_455
Cl1 H18B 3.5768 no . 1_455
Cl1 H28 2.8420 no . 2_576
Cl1 H29 3.5957 no . 2_576
P1 H3 3.4030 no . 1_655
P1 H8 3.3012 no . 1_655
P1 H15B 3.4068 no . 2_567
P1 H18C 3.4247 no . 2_666
P1 H27 3.3285 no . 1_545
F1 H13B 3.1962 no . 1_645
F1 H14A 2.9653 no . 2_567
F1 H14B 3.4202 no . 1_645
F1 H14C 2.5282 no . 1_645
F1 H15B 2.6013 no . 2_567
F1 H15C 3.5765 no . 2_567
F1 H18C 3.5376 no . 2_666
F1 H26 3.4174 no . 1_545
F1 H27 2.6867 no . 1_545
F2 H5 3.0338 no . .
F2 H6 3.3255 no . 2_666
F2 H10 2.8607 no . .
F2 H18A 3.3743 no . 2_666
F2 H18C 2.6812 no . 2_666
F2 H27 2.6585 no . 1_545
F2 H28 3.5104 no . 1_545
F3 H15B 2.6337 no . 2_567
F3 H23 2.7357 no . .
F3 H24 2.6037 no . .
F3 H27 2.8827 no . 1_545
F4 H3 2.6520 no . 1_655
F4 H4 2.9566 no . 2_567
F4 H8 2.8994 no . 1_655
F4 H14A 2.7532 no . 2_567
F4 H15B 3.3057 no . 2_567
F4 H22 2.7275 no . 2_667
F4 H23 3.4781 no . .
F5 H3 3.5182 no . 1_655
F5 H6 2.8184 no . 2_666
F5 H8 2.2971 no . 1_655
F5 H9 3.2862 no . 1_655
F5 H13B 3.2287 no . 1_645
F5 H17B 3.3908 no . 2_666
F5 H18C 2.4679 no . 2_666
F6 H3 2.4375 no . 1_655
F6 H5 3.5289 no . .
F6 H6 3.4452 no . 2_666
F6 H8 2.9789 no . 1_655
F6 H24 3.0752 no . .
N2 H22 3.1993 no . 2_567
N2 H23 3.1130 no . 2_567
N3 H19A 3.1225 no . 1_455
N3 H23 3.5737 no . 2_567
N4 H9 3.5226 no . 2_566
N5 H9 3.4240 no . 2_566
C1 H23 3.4762 no . 2_567
C2 H9 3.5845 no . 2_566
C3 H19A 3.2593 no . 1_455
C3 H22 2.9976 no . 2_567
C3 H23 3.0567 no . 2_567
C4 H19A 2.8821 no . 1_455
C4 H23 3.3298 no . 2_567
C5 H6 2.8771 no . 2_666
C5 H9 3.3911 no . 2_566
C6 H5 3.2071 no . 2_666
C6 H6 3.0410 no . 2_666
C6 H9 3.3133 no . 2_566
C7 H22 3.1456 no . 2_567
C8 H5 3.3788 no . 2_566
C8 H22 2.8863 no . 2_567
C9 H5 3.4963 no . 2_566
C9 H28 2.9336 no . 1_545
C10 H28 3.1316 no . 1_545
C11 H10 3.4627 no . 2_566
C12 H19A 3.5937 no . 1_455
C13 H17B 2.9827 no . 2_576
C13 H17C 3.3341 no . 2_576
C13 H19A 3.4427 no . 1_455
C13 H19C 3.3754 no . 1_455
C14 H14C 3.0612 no . 2_477
C14 H15C 3.5138 no . 2_477
C14 H21 3.3049 no . 1_455
C14 H26 3.2726 no . 1_455
C15 H14C 3.4984 no . 2_477
C15 H26 3.0926 no . 2_577
C17 H9 3.5520 no . 2_566
C17 H13A 3.3404 no . 2_576
C17 H13B 3.5206 no . 2_576
C17 H13C 3.3840 no . 2_576
C17 H29 3.0084 no . 2_576
C18 H5 3.5459 no . 2_666
C19 H13C 2.9724 no . 1_655
C19 H14B 3.1074 no . 1_655
C20 H4 3.4866 no . 1_655
C20 H14B 3.4791 no . 1_655
C21 H4 2.9417 no . 1_655
C21 H14A 3.3616 no . 1_655
C21 H14B 3.2410 no . 1_655
C22 H3 3.4291 no . 2_567
C22 H4 2.9618 no . 1_655
C22 H8 3.4996 no . 2_567
C23 H4 3.5120 no . 1_655
C23 H24 3.5485 no . 2_567
C24 H23 3.4838 no . 2_567
C25 H14B 3.4050 no . 1_655
C26 H14B 3.0451 no . 1_655
C26 H15C 3.3951 no . 2_577
C28 H9 3.0790 no . 1_565
C28 H17B 3.5770 no . 2_576
C29 H17A 3.5192 no . 2_576
C29 H17B 3.3637 no . 2_576
H3 P1 3.4030 no . 1_455
H3 F4 2.6520 no . 1_455
H3 F5 3.5182 no . 1_455
H3 F6 2.4375 no . 1_455
H3 C22 3.4291 no . 2_567
H3 H22 2.6675 no . 2_567
H3 H23 3.3394 no . 2_567
H4 F4 2.9566 no . 2_567
H4 C20 3.4866 no . 1_455
H4 C21 2.9417 no . 1_455
H4 C22 2.9618 no . 1_455
H4 C23 3.5120 no . 1_455
H4 H19A 3.0284 no . 1_455
H4 H19B 3.5619 no . 1_455
H4 H21 3.1190 no . 1_455
H4 H22 3.1521 no . 1_455
H5 F2 3.0338 no . .
H5 F6 3.5289 no . .
H5 C6 3.2071 no . 2_666
H5 C8 3.3788 no . 2_566
H5 C9 3.4963 no . 2_566
H5 C18 3.5459 no . 2_666
H5 H6 2.4373 no . 2_666
H5 H18A 2.7981 no . 2_666
H5 H18C 3.4273 no . 2_666
H6 F2 3.3255 no . 2_666
H6 F5 2.8184 no . 2_666
H6 F6 3.4452 no . 2_666
H6 C5 2.8771 no . 2_666
H6 C6 3.0410 no . 2_666
H6 H5 2.4373 no . 2_666
H6 H6 2.7693 no . 2_666
H6 H8 3.4409 no . 2_566
H8 P1 3.3012 no . 1_455
H8 F4 2.8994 no . 1_455
H8 F5 2.2971 no . 1_455
H8 F6 2.9789 no . 1_455
H8 C22 3.4996 no . 2_567
H8 H6 3.4409 no . 2_566
H8 H22 2.5798 no . 2_567
H9 Cl1 3.5719 no . 2_566
H9 F5 3.2862 no . 1_455
H9 N4 3.5226 no . 2_566
H9 N5 3.4240 no . 2_566
H9 C2 3.5845 no . 2_566
H9 C5 3.3911 no . 2_566
H9 C6 3.3133 no . 2_566
H9 C17 3.5520 no . 2_566
H9 C28 3.0790 no . 1_545
H9 H17A 3.4853 no . 2_566
H9 H17B 2.8716 no . 2_566
H9 H28 2.3402 no . 1_545
H10 Cl1 2.8013 no . 2_566
H10 F2 2.8607 no . .
H10 C11 3.4627 no . 2_566
H10 H28 2.7541 no . 1_545
H13A C17 3.3404 no . 2_576
H13A H17B 2.8227 no . 2_576
H13A H17C 3.0181 no . 2_576
H13B F1 3.1962 no . 1_465
H13B F5 3.2287 no . 1_465
H13B C17 3.5206 no . 2_576
H13B H17B 2.6978 no . 2_576
H13B H17C 3.5070 no . 2_576
H13B H18C 3.5887 no . 2_576
H13C C17 3.3840 no . 2_576
H13C C19 2.9724 no . 1_455
H13C H17B 2.9204 no . 2_576
H13C H17C 2.9567 no . 2_576
H13C H18B 3.5139 no . 1_455
H13C H18B 3.4535 no . 2_576
H13C H18C 3.5197 no . 2_576
H13C H19A 2.6695 no . 1_455
H13C H19B 3.5832 no . 1_455
H13C H19C 2.4114 no . 1_455
H14A F1 2.9653 no . 2_567
H14A F4 2.7532 no . 2_567
H14A C21 3.3616 no . 1_455
H14A H14C 2.7509 no . 2_477
H14A H15C 3.2783 no . 2_477
H14A H21 2.8602 no . 1_455
H14A H26 3.4080 no . 1_455
H14B F1 3.4202 no . 1_465
H14B C19 3.1074 no . 1_455
H14B C20 3.4791 no . 1_455
H14B C21 3.2410 no . 1_455
H14B C25 3.4050 no . 1_455
H14B C26 3.0451 no . 1_455
H14B H19A 2.8504 no . 1_455
H14B H19B 3.0212 no . 1_455
H14B H19C 2.9221 no . 1_455
H14B H21 2.9448 no . 1_455
H14B H26 2.7578 no . 1_455
H14C F1 2.5282 no . 1_465
H14C C14 3.0612 no . 2_477
H14C C15 3.4984 no . 2_477
H14C H14A 2.7509 no . 2_477
H14C H14C 2.5288 no . 2_477
H14C H15B 3.2409 no . 2_477
H14C H15C 3.0342 no . 2_477
H14C H26 3.1414 no . 1_455
H15A H26 3.3958 no . 2_577
H15B P1 3.4068 no . 2_567
H15B F1 2.6013 no . 2_567
H15B F3 2.6337 no . 2_567
H15B F4 3.3057 no . 2_567
H15B H14C 3.2409 no . 2_477
H15B H26 2.9781 no . 2_577
H15B H27 3.2054 no . 2_577
H15C F1 3.5765 no . 2_567
H15C C14 3.5138 no . 2_477
H15C C26 3.3951 no . 2_577
H15C H14A 3.2783 no . 2_477
H15C H14C 3.0342 no . 2_477
H15C H21 2.9828 no . 2_577
H15C H26 2.4703 no . 2_577
H17A C29 3.5192 no . 2_576
H17A H9 3.4853 no . 2_566
H17A H28 3.3711 no . 2_576
H17A H29 2.7159 no . 2_576
H17B F5 3.3908 no . 2_666
H17B C13 2.9827 no . 2_576
H17B C28 3.5770 no . 2_576
H17B C29 3.3637 no . 2_576
H17B H9 2.8716 no . 2_566
H17B H13A 2.8227 no . 2_576
H17B H13B 2.6978 no . 2_576
H17B H13C 2.9204 no . 2_576
H17B H28 3.2462 no . 2_576
H17B H29 2.7998 no . 2_576
H17C Cl1 3.1620 no . 2_576
H17C C13 3.3341 no . 2_576
H17C H13A 3.0181 no . 2_576
H17C H13B 3.5070 no . 2_576
H17C H13C 2.9567 no . 2_576
H17C H18B 2.7197 no . 2_676
H17C H29 3.0023 no . 2_576
H18A Cl1 3.2105 no . 1_655
H18A F2 3.3743 no . 2_666
H18A H5 2.7981 no . 2_666
H18B Cl1 3.5768 no . 1_655
H18B H13C 3.5139 no . 1_655
H18B H13C 3.4535 no . 2_576
H18B H17C 2.7197 no . 2_676
H18B H18B 2.9806 no . 2_676
H18B H19C 2.8859 no . 2_676
H18C P1 3.4247 no . 2_666
H18C F1 3.5376 no . 2_666
H18C F2 2.6812 no . 2_666
H18C F5 2.4679 no . 2_666
H18C H5 3.4273 no . 2_666
H18C H13B 3.5887 no . 2_576
H18C H13C 3.5197 no . 2_576
H19A N3 3.1225 no . 1_655
H19A C3 3.2593 no . 1_655
H19A C4 2.8821 no . 1_655
H19A C12 3.5937 no . 1_655
H19A C13 3.4427 no . 1_655
H19A H4 3.0284 no . 1_655
H19A H13C 2.6695 no . 1_655
H19A H14B 2.8504 no . 1_655
H19B H4 3.5619 no . 1_655
H19B H13C 3.5832 no . 1_655
H19B H14B 3.0212 no . 1_655
H19C C13 3.3754 no . 1_655
H19C H13C 2.4114 no . 1_655
H19C H14B 2.9221 no . 1_655
H19C H18B 2.8859 no . 2_676
H21 C14 3.3049 no . 1_655
H21 H4 3.1190 no . 1_655
H21 H14A 2.8602 no . 1_655
H21 H14B 2.9448 no . 1_655
H21 H15C 2.9828 no . 2_577
H22 F4 2.7275 no . 2_667
H22 N2 3.1993 no . 2_567
H22 C3 2.9976 no . 2_567
H22 C7 3.1456 no . 2_567
H22 C8 2.8863 no . 2_567
H22 H3 2.6675 no . 2_567
H22 H4 3.1521 no . 1_655
H22 H8 2.5798 no . 2_567
H23 F3 2.7357 no . .
H23 F4 3.4781 no . .
H23 N2 3.1130 no . 2_567
H23 N3 3.5737 no . 2_567
H23 C1 3.4762 no . 2_567
H23 C3 3.0567 no . 2_567
H23 C4 3.3298 no . 2_567
H23 C24 3.4838 no . 2_567
H23 H3 3.3394 no . 2_567
H23 H24 3.4036 no . 2_567
H24 F3 2.6037 no . .
H24 F6 3.0752 no . .
H24 C23 3.5485 no . 2_567
H24 H23 3.4036 no . 2_567
H26 F1 3.4174 no . 1_565
H26 C14 3.2726 no . 1_655
H26 C15 3.0926 no . 2_577
H26 H14A 3.4080 no . 1_655
H26 H14B 2.7578 no . 1_655
H26 H14C 3.1414 no . 1_655
H26 H15A 3.3958 no . 2_577
H26 H15B 2.9781 no . 2_577
H26 H15C 2.4703 no . 2_577
H27 P1 3.3285 no . 1_565
H27 F1 2.6867 no . 1_565
H27 F2 2.6585 no . 1_565
H27 F3 2.8827 no . 1_565
H27 H15B 3.2054 no . 2_577
H28 Cl1 2.8420 no . 2_576
H28 F2 3.5104 no . 1_565
H28 C9 2.9336 no . 1_565
H28 C10 3.1316 no . 1_565
H28 H9 2.3402 no . 1_565
H28 H10 2.7541 no . 1_565
H28 H17A 3.3711 no . 2_576
H28 H17B 3.2462 no . 2_576
H29 Cl1 3.5957 no . 2_576
H29 C17 3.0084 no . 2_576
H29 H17A 2.7159 no . 2_576
H29 H17B 2.7998 no . 2_576
H29 H17C 3.0023 no . 2_576
H29 H29 3.0579 no . 2_576

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

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH/ether'
####################################################################### 
# 
# 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_1367a
_database_code_depnum_ccdc_archive 'CCDC 1039532'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C42 H60 F12 N10 O P2 Ru'
_chemical_formula_moiety         'C38 H50 N10 Ru, P2 F12, C4 H20 O'
_chemical_formula_weight         1112.00
_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                   12.6737(16)
_cell_length_b                   19.858(3)
_cell_length_c                   20.062(3)
_cell_angle_alpha                83.598(5)
_cell_angle_beta                 80.720(4)
_cell_angle_gamma                81.683(4)
_cell_volume                     4910.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11749
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288.00
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.954

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

_diffrn_ambient_temperature      93
_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            41253
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_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             22227
_reflns_number_gt                16199
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.1800
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22227
_refine_ls_number_parameters     1253
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0654P)²+9.1731P] 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         1.050
_refine_diff_density_min         -1.170
_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)
;
F F 0.0171 0.0103
;
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)
;
P P 0.1023 0.0942
;
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)
;

#==============================================================================
# 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
Ru1 Ru 0.25045(3) 0.247539(17) 0.743311(17) 0.01784(9) Uani 1.0 2 d . . .
Ru2 Ru 0.25229(3) 0.251223(17) 0.243015(18) 0.01810(9) Uani 1.0 2 d . . .
P1 P 0.24775(12) -0.09609(7) 0.46941(7) 0.0294(3) Uani 1.0 2 d . . .
P2 P 0.24445(10) 0.59650(6) 0.39871(7) 0.0257(3) Uani 1.0 2 d . . .
P3 P 0.24476(10) -0.08402(7) 0.09865(7) 0.0286(3) Uani 1.0 2 d . . .
P4 P 0.73318(11) 0.41506(7) -0.01407(7) 0.0301(3) Uani 1.0 2 d . . .
F1 F 0.1686(4) -0.1123(2) 0.5356(3) 0.0816(16) Uani 1.0 2 d . . .
F2 F 0.3392(4) -0.08803(17) 0.5128(2) 0.0626(12) Uani 1.0 2 d . . .
F3 F 0.2926(3) -0.17552(15) 0.46723(16) 0.0429(8) Uani 1.0 2 d . . .
F4 F 0.3305(3) -0.07946(16) 0.40155(18) 0.0493(9) Uani 1.0 2 d . . .
F5 F 0.1606(3) -0.1043(2) 0.4231(3) 0.0684(13) Uani 1.0 2 d . . .
F6 F 0.2051(3) -0.01665(14) 0.47011(16) 0.0369(8) Uani 1.0 2 d . . .
F7 F 0.3154(3) 0.61698(17) 0.44997(18) 0.0442(9) Uani 1.0 2 d . . .
F8 F 0.1465(3) 0.58834(14) 0.45946(15) 0.0327(7) Uani 1.0 2 d . . .
F9 F 0.2897(3) 0.51727(15) 0.41282(17) 0.0383(8) Uani 1.0 2 d . . .
F10 F 0.1720(3) 0.57621(15) 0.34719(16) 0.0388(8) Uani 1.0 2 d . . .
F11 F 0.3416(3) 0.60410(17) 0.33799(17) 0.0449(9) Uani 1.0 2 d . . .
F12 F 0.1978(3) 0.67531(14) 0.38385(15) 0.0342(7) Uani 1.0 2 d . . .
F13 F 0.1669(3) -0.1205(2) 0.0650(2) 0.0557(11) Uani 1.0 2 d . . .
F14 F 0.2054(3) -0.12033(17) 0.17118(17) 0.0454(9) Uani 1.0 2 d . . .
F15 F 0.1516(3) -0.02100(16) 0.11255(16) 0.0366(8) Uani 1.0 2 d . . .
F16 F 0.3243(3) -0.04663(16) 0.1324(2) 0.0483(10) Uani 1.0 2 d . . .
F17 F 0.2857(3) -0.04546(19) 0.02665(18) 0.0553(11) Uani 1.0 2 d . . .
F18 F 0.3395(3) -0.14554(16) 0.08528(18) 0.0438(9) Uani 1.0 2 d . . .
F19 F 0.7874(3) 0.46946(15) 0.01730(18) 0.0437(9) Uani 1.0 2 d . . .
F20 F 0.7763(5) 0.4431(3) -0.0875(2) 0.0922(17) Uani 1.0 2 d . . .
F21 F 0.8378(4) 0.3628(2) -0.0136(3) 0.0801(16) Uani 1.0 2 d . . .
F22 F 0.6796(4) 0.3600(3) -0.0440(2) 0.0683(12) Uani 1.0 2 d . . .
F23 F 0.6933(6) 0.3859(3) 0.0600(3) 0.133(3) Uani 1.0 2 d . . .
F24 F 0.6303(4) 0.4678(4) -0.0152(4) 0.142(3) Uani 1.0 2 d . . .
O1 O 0.7932(5) 0.1215(3) 0.1780(3) 0.0789(18) Uani 1.0 2 d . . .
O2 O 0.6747(4) 0.4174(3) 0.3167(3) 0.0517(11) Uani 1.0 2 d . . .
N1 N 0.4135(3) 0.22669(18) 0.72656(18) 0.0179(8) Uani 1.0 2 d . . .
N2 N 0.3934(3) 0.14702(19) 0.81588(19) 0.0218(8) Uani 1.0 2 d . . .
N3 N 0.2420(3) 0.1234(2) 0.8721(2) 0.0235(9) Uani 1.0 2 d . . .
N4 N 0.4067(3) 0.30956(19) 0.64038(18) 0.0196(8) Uani 1.0 2 d . . .
N5 N 0.2621(3) 0.36878(19) 0.61241(19) 0.0234(9) Uani 1.0 2 d . . .
N6 N 0.0882(3) 0.2676(2) 0.7597(2) 0.0233(9) Uani 1.0 2 d . . .
N7 N 0.1140(4) 0.3440(2) 0.82984(19) 0.0251(9) Uani 1.0 2 d . . .
N8 N 0.2676(4) 0.3638(2) 0.8489(2) 0.0254(9) Uani 1.0 2 d . . .
N9 N 0.0884(4) 0.1896(2) 0.6867(2) 0.0269(9) Uani 1.0 2 d . . .
N10 N 0.2313(4) 0.1336(2) 0.6351(2) 0.0261(9) Uani 1.0 2 d . . .
N11 N 0.3105(3) 0.34231(19) 0.22731(19) 0.0210(8) Uani 1.0 2 d . . .
N12 N 0.1866(3) 0.37281(18) 0.31685(19) 0.0211(8) Uani 1.0 2 d . . .
N13 N 0.0738(3) 0.30861(19) 0.37345(19) 0.0229(9) Uani 1.0 2 d . . .
N14 N 0.4223(3) 0.2983(2) 0.13855(19) 0.0227(9) Uani 1.0 2 d . . .
N15 N 0.4245(4) 0.1980(2) 0.1080(2) 0.0259(9) Uani 1.0 2 d . . .
N16 N 0.1948(3) 0.16024(18) 0.25783(18) 0.0197(8) Uani 1.0 2 d . . .
N17 N 0.0769(3) 0.20792(19) 0.18732(18) 0.0208(8) Uani 1.0 2 d . . .
N18 N 0.0715(3) 0.30984(19) 0.1382(2) 0.0229(9) Uani 1.0 2 d . . .
N19 N 0.3218(4) 0.12740(18) 0.32639(19) 0.0224(9) Uani 1.0 2 d . . .
N20 N 0.4338(4) 0.1912(2) 0.3463(2) 0.0261(9) Uani 1.0 2 d . . .
C1 C 0.2825(4) 0.1666(3) 0.8197(3) 0.0216(10) Uani 1.0 2 d . . .
C2 C 0.2959(4) 0.3179(2) 0.6595(2) 0.0188(9) Uani 1.0 2 d . . .
C3 C 0.4182(4) 0.0946(3) 0.8649(3) 0.0259(11) Uani 1.0 2 d . . .
C4 C 0.3241(4) 0.0804(3) 0.8998(3) 0.0288(11) Uani 1.0 2 d . . .
C5 C 0.4399(5) 0.3530(3) 0.5833(3) 0.0281(11) Uani 1.0 2 d . . .
C6 C 0.3493(4) 0.3889(3) 0.5663(3) 0.0270(11) Uani 1.0 2 d . . .
C7 C 0.4658(4) 0.1782(3) 0.7666(3) 0.0227(10) Uani 1.0 2 d . . .
C8 C 0.5754(4) 0.1611(3) 0.7554(3) 0.0250(10) Uani 1.0 2 d . . .
C9 C 0.6344(4) 0.1954(3) 0.7013(3) 0.0259(10) Uani 1.0 2 d . . .
C10 C 0.5828(4) 0.2462(3) 0.6604(3) 0.0247(10) Uani 1.0 2 d . . .
C11 C 0.4722(4) 0.2603(3) 0.6754(3) 0.0206(9) Uani 1.0 2 d . . .
C12 C 0.1252(4) 0.1176(3) 0.8964(3) 0.0284(11) Uani 1.0 2 d . . .
C13 C 0.0731(5) 0.1864(3) 0.9211(3) 0.0353(13) Uani 1.0 2 d . . .
C14 C 0.0784(5) 0.0970(3) 0.8372(3) 0.0374(13) Uani 1.0 2 d . . .
C15 C 0.1113(5) 0.0627(3) 0.9556(3) 0.0403(14) Uani 1.0 2 d . . .
C16 C 0.1472(4) 0.3980(3) 0.6068(3) 0.0289(11) Uani 1.0 2 d . . .
C17 C 0.0978(5) 0.4276(3) 0.6730(3) 0.0384(14) Uani 1.0 2 d . . .
C18 C 0.1437(5) 0.4547(3) 0.5493(3) 0.0366(13) Uani 1.0 2 d . . .
C19 C 0.0907(5) 0.3407(3) 0.5909(3) 0.0362(13) Uani 1.0 2 d . . .
C20 C 0.2237(4) 0.3233(3) 0.8131(3) 0.0219(10) Uani 1.0 2 d . . .
C21 C 0.2003(4) 0.1816(3) 0.6807(3) 0.0224(10) Uani 1.0 2 d . . .
C22 C 0.0918(5) 0.3953(3) 0.8727(3) 0.0331(12) Uani 1.0 2 d . . .
C23 C 0.1870(5) 0.4076(3) 0.8849(3) 0.0305(12) Uani 1.0 2 d . . .
C24 C 0.0538(5) 0.1477(3) 0.6459(3) 0.0361(13) Uani 1.0 2 d . . .
C25 C 0.1417(5) 0.1132(3) 0.6141(3) 0.0372(13) Uani 1.0 2 d . . .
C26 C 0.0386(4) 0.3141(3) 0.8023(3) 0.0275(11) Uani 1.0 2 d . . .
C27 C -0.0721(5) 0.3292(3) 0.8161(3) 0.0373(13) Uani 1.0 2 d . . .
C28 C -0.1334(5) 0.2950(4) 0.7842(3) 0.0437(15) Uani 1.0 2 d . . .
C29 C -0.0848(5) 0.2469(3) 0.7399(3) 0.0376(13) Uani 1.0 2 d . . .
C30 C 0.0255(4) 0.2354(3) 0.7293(3) 0.0275(11) Uani 1.0 2 d . . .
C31 C 0.3854(4) 0.3614(3) 0.8559(3) 0.0290(11) Uani 1.0 2 d . . .
C32 C 0.4491(5) 0.3756(3) 0.7860(3) 0.0419(15) Uani 1.0 2 d . . .
C33 C 0.4219(5) 0.2909(3) 0.8884(3) 0.0374(13) Uani 1.0 2 d . . .
C34 C 0.4010(5) 0.4154(3) 0.9006(3) 0.0382(13) Uani 1.0 2 d . . .
C35 C 0.3449(5) 0.1066(3) 0.6075(3) 0.0329(12) Uani 1.0 2 d . . .
C36 C 0.3972(5) 0.1666(3) 0.5678(3) 0.0353(13) Uani 1.0 2 d . . .
C37 C 0.3462(6) 0.0522(3) 0.5590(3) 0.0431(15) Uani 1.0 2 d . . .
C38 C 0.4016(5) 0.0751(3) 0.6667(3) 0.0363(13) Uani 1.0 2 d . . .
C39 C 0.1552(4) 0.3072(3) 0.3204(3) 0.0206(9) Uani 1.0 2 d . . .
C40 C 0.3740(4) 0.2389(3) 0.1566(2) 0.0182(9) Uani 1.0 2 d . . .
C41 C 0.1252(4) 0.4114(3) 0.3651(3) 0.0261(11) Uani 1.0 2 d . . .
C42 C 0.0543(4) 0.3722(3) 0.4012(3) 0.0278(11) Uani 1.0 2 d . . .
C43 C 0.4980(4) 0.2937(3) 0.0803(3) 0.0304(11) Uani 1.0 2 d . . .
C44 C 0.4991(4) 0.2311(3) 0.0615(3) 0.0291(11) Uani 1.0 2 d . . .
C45 C 0.2691(4) 0.3924(3) 0.2670(3) 0.0230(10) Uani 1.0 2 d . . .
C46 C 0.3041(5) 0.4561(3) 0.2578(3) 0.0291(11) Uani 1.0 2 d . . .
C47 C 0.3846(5) 0.4673(3) 0.2030(3) 0.0316(12) Uani 1.0 2 d . . .
C48 C 0.4286(5) 0.4172(3) 0.1611(3) 0.0309(12) Uani 1.0 2 d . . .
C49 C 0.3890(4) 0.3550(3) 0.1753(3) 0.0228(10) Uani 1.0 2 d . . .
C50 C 0.0087(4) 0.2515(3) 0.4030(3) 0.0249(10) Uani 1.0 2 d . . .
C51 C 0.0860(5) 0.1919(3) 0.4280(3) 0.0324(12) Uani 1.0 2 d . . .
C52 C -0.0753(5) 0.2740(3) 0.4623(3) 0.0364(13) Uani 1.0 2 d . . .
C53 C -0.0501(5) 0.2334(3) 0.3481(3) 0.0400(14) Uani 1.0 2 d . . .
C54 C 0.4047(4) 0.1260(3) 0.1017(3) 0.0268(11) Uani 1.0 2 d . . .
C55 C 0.4240(5) 0.0841(3) 0.1680(3) 0.0309(12) Uani 1.0 2 d . . .
C56 C 0.4821(5) 0.0951(3) 0.0442(3) 0.0334(12) Uani 1.0 2 d . . .
C57 C 0.2895(4) 0.1301(3) 0.0864(3) 0.0293(11) Uani 1.0 2 d . . .
C58 C 0.1266(4) 0.2662(3) 0.1819(2) 0.0191(9) Uani 1.0 2 d . . .
C59 C 0.3507(4) 0.1930(3) 0.3112(3) 0.0243(10) Uani 1.0 2 d . . .
C60 C -0.0063(4) 0.2150(3) 0.1495(3) 0.0306(12) Uani 1.0 2 d . . .
C61 C -0.0101(4) 0.2785(3) 0.1183(3) 0.0290(11) Uani 1.0 2 d . . .
C62 C 0.3862(4) 0.0874(3) 0.3696(3) 0.0280(11) Uani 1.0 2 d . . .
C63 C 0.4553(5) 0.1270(3) 0.3816(3) 0.0313(12) Uani 1.0 2 d . . .
C64 C 0.1133(4) 0.1492(3) 0.2267(3) 0.0233(10) Uani 1.0 2 d . . .
C65 C 0.0767(5) 0.0871(3) 0.2318(3) 0.0294(11) Uani 1.0 2 d . . .
C66 C 0.1221(5) 0.0343(3) 0.2728(3) 0.0345(13) Uani 1.0 2 d . . .
C67 C 0.2049(5) 0.0442(3) 0.3072(3) 0.0298(11) Uani 1.0 2 d . . .
C68 C 0.2379(4) 0.1084(2) 0.2979(3) 0.0216(10) Uani 1.0 2 d . . .
C69 C 0.0952(4) 0.3804(3) 0.1099(3) 0.0264(11) Uani 1.0 2 d . . .
C70 C 0.2079(4) 0.3720(3) 0.0695(3) 0.0298(11) Uani 1.0 2 d . . .
C71 C 0.0163(5) 0.4121(3) 0.0620(3) 0.0330(12) Uani 1.0 2 d . . .
C72 C 0.0837(5) 0.4240(3) 0.1684(3) 0.0308(12) Uani 1.0 2 d . . .
C73 C 0.4942(5) 0.2501(3) 0.3517(3) 0.0363(13) Uani 1.0 2 d . . .
C74 C 0.5485(5) 0.2720(3) 0.2810(3) 0.0474(16) Uani 1.0 2 d . . .
C75 C 0.5831(5) 0.2280(3) 0.3963(4) 0.0454(15) Uani 1.0 2 d . . .
C76 C 0.4137(5) 0.3059(3) 0.3837(4) 0.0447(16) Uani 1.0 2 d . . .
C77 C 0.7799(7) 0.1937(5) 0.0691(4) 0.073(3) Uani 1.0 2 d . . .
C78 C 0.7326(8) 0.1405(5) 0.1192(6) 0.095(4) Uani 1.0 2 d . . .
C79 C 0.7346(7) 0.0864(5) 0.2315(5) 0.077(3) Uani 1.0 2 d . . .
C80 C 0.7961(8) 0.0737(6) 0.2907(5) 0.100(4) Uani 1.0 2 d . . .
C81 C 0.5667(7) 0.4505(4) 0.4197(4) 0.065(2) Uani 1.0 2 d . . .
C82 C 0.6022(10) 0.4655(4) 0.3504(5) 0.107(4) Uani 1.0 2 d . . .
C83 C 0.7109(10) 0.4312(5) 0.2498(5) 0.111(4) Uani 1.0 2 d . . .
C84 C 0.7832(7) 0.3776(5) 0.2178(5) 0.096(4) Uani 1.0 2 d . . .
H3 H 0.4880 0.0732 0.8721 0.0310 Uiso 1.0 2 calc R . .
H4 H 0.3145 0.0469 0.9371 0.0346 Uiso 1.0 2 calc R . .
H5 H 0.5115 0.3563 0.5615 0.0338 Uiso 1.0 2 calc R . .
H6 H 0.3448 0.4226 0.5290 0.0324 Uiso 1.0 2 calc R . .
H8 H 0.6102 0.1265 0.7840 0.0300 Uiso 1.0 2 calc R . .
H9 H 0.7104 0.1840 0.6922 0.0311 Uiso 1.0 2 calc R . .
H10 H 0.6221 0.2705 0.6234 0.0296 Uiso 1.0 2 calc R . .
H13A H 0.0999 0.1932 0.9627 0.0423 Uiso 1.0 2 calc R . .
H13B H -0.0053 0.1871 0.9303 0.0423 Uiso 1.0 2 calc R . .
H13C H 0.0914 0.2231 0.8861 0.0423 Uiso 1.0 2 calc R . .
H14A H 0.1110 0.0508 0.8270 0.0449 Uiso 1.0 2 calc R . .
H14B H 0.0939 0.1291 0.7973 0.0449 Uiso 1.0 2 calc R . .
H14C H 0.0002 0.0979 0.8495 0.0449 Uiso 1.0 2 calc R . .
H15A H 0.1439 0.0743 0.9932 0.0483 Uiso 1.0 2 calc R . .
H15B H 0.1468 0.0184 0.9411 0.0483 Uiso 1.0 2 calc R . .
H15C H 0.0343 0.0601 0.9705 0.0483 Uiso 1.0 2 calc R . .
H17A H 0.1146 0.3945 0.7111 0.0461 Uiso 1.0 2 calc R . .
H17B H 0.0194 0.4375 0.6747 0.0461 Uiso 1.0 2 calc R . .
H17C H 0.1275 0.4698 0.6760 0.0461 Uiso 1.0 2 calc R . .
H18A H 0.1713 0.4356 0.5060 0.0439 Uiso 1.0 2 calc R . .
H18B H 0.1883 0.4891 0.5561 0.0439 Uiso 1.0 2 calc R . .
H18C H 0.0691 0.4762 0.5488 0.0439 Uiso 1.0 2 calc R . .
H19A H 0.1243 0.3251 0.5469 0.0435 Uiso 1.0 2 calc R . .
H19B H 0.0144 0.3574 0.5895 0.0435 Uiso 1.0 2 calc R . .
H19C H 0.0969 0.3027 0.6262 0.0435 Uiso 1.0 2 calc R . .
H22 H 0.0228 0.4174 0.8901 0.0397 Uiso 1.0 2 calc R . .
H23 H 0.1984 0.4405 0.9131 0.0367 Uiso 1.0 2 calc R . .
H24 H -0.0188 0.1443 0.6415 0.0433 Uiso 1.0 2 calc R . .
H25 H 0.1434 0.0805 0.5827 0.0446 Uiso 1.0 2 calc R . .
H27 H -0.1048 0.3620 0.8467 0.0448 Uiso 1.0 2 calc R . .
H28 H -0.2097 0.3044 0.7925 0.0524 Uiso 1.0 2 calc R . .
H29 H -0.1266 0.2228 0.7177 0.0451 Uiso 1.0 2 calc R . .
H32A H 0.4287 0.4230 0.7687 0.0502 Uiso 1.0 2 calc R . .
H32B H 0.4333 0.3447 0.7550 0.0502 Uiso 1.0 2 calc R . .
H32C H 0.5264 0.3681 0.7890 0.0502 Uiso 1.0 2 calc R . .
H33A H 0.3840 0.2854 0.9349 0.0449 Uiso 1.0 2 calc R . .
H33B H 0.4998 0.2858 0.8892 0.0449 Uiso 1.0 2 calc R . .
H33C H 0.4054 0.2560 0.8621 0.0449 Uiso 1.0 2 calc R . .
H34A H 0.3584 0.4079 0.9454 0.0459 Uiso 1.0 2 calc R . .
H34B H 0.3772 0.4609 0.8797 0.0459 Uiso 1.0 2 calc R . .
H34C H 0.4774 0.4119 0.9052 0.0459 Uiso 1.0 2 calc R . .
H36A H 0.3910 0.2037 0.5971 0.0424 Uiso 1.0 2 calc R . .
H36B H 0.3605 0.1830 0.5285 0.0424 Uiso 1.0 2 calc R . .
H36C H 0.4735 0.1517 0.5523 0.0424 Uiso 1.0 2 calc R . .
H37A H 0.3090 0.0724 0.5209 0.0518 Uiso 1.0 2 calc R . .
H37B H 0.3093 0.0145 0.5831 0.0518 Uiso 1.0 2 calc R . .
H37C H 0.4209 0.0349 0.5420 0.0518 Uiso 1.0 2 calc R . .
H38A H 0.3732 0.0325 0.6854 0.0435 Uiso 1.0 2 calc R . .
H38B H 0.3890 0.1071 0.7019 0.0435 Uiso 1.0 2 calc R . .
H38C H 0.4791 0.0655 0.6512 0.0435 Uiso 1.0 2 calc R . .
H41 H 0.1317 0.4572 0.3718 0.0313 Uiso 1.0 2 calc R . .
H42 H 0.0011 0.3849 0.4383 0.0334 Uiso 1.0 2 calc R . .
H43 H 0.5402 0.3278 0.0585 0.0365 Uiso 1.0 2 calc R . .
H44 H 0.5428 0.2125 0.0232 0.0349 Uiso 1.0 2 calc R . .
H46 H 0.2748 0.4905 0.2874 0.0349 Uiso 1.0 2 calc R . .
H47 H 0.4095 0.5107 0.1945 0.0379 Uiso 1.0 2 calc R . .
H48 H 0.4837 0.4250 0.1240 0.0371 Uiso 1.0 2 calc R . .
H51A H 0.1182 0.2051 0.4650 0.0389 Uiso 1.0 2 calc R . .
H51B H 0.1431 0.1793 0.3906 0.0389 Uiso 1.0 2 calc R . .
H51C H 0.0468 0.1528 0.4443 0.0389 Uiso 1.0 2 calc R . .
H52A H -0.1227 0.3143 0.4470 0.0437 Uiso 1.0 2 calc R . .
H52B H -0.0391 0.2854 0.4984 0.0437 Uiso 1.0 2 calc R . .
H52C H -0.1183 0.2369 0.4797 0.0437 Uiso 1.0 2 calc R . .
H53A H 0.0022 0.2223 0.3080 0.0480 Uiso 1.0 2 calc R . .
H53B H -0.1024 0.2724 0.3359 0.0480 Uiso 1.0 2 calc R . .
H53C H -0.0880 0.1939 0.3652 0.0480 Uiso 1.0 2 calc R . .
H55A H 0.3917 0.1106 0.2062 0.0371 Uiso 1.0 2 calc R . .
H55B H 0.5017 0.0727 0.1687 0.0371 Uiso 1.0 2 calc R . .
H55C H 0.3909 0.0419 0.1717 0.0371 Uiso 1.0 2 calc R . .
H56A H 0.5564 0.0940 0.0526 0.0401 Uiso 1.0 2 calc R . .
H56B H 0.4723 0.1227 0.0015 0.0401 Uiso 1.0 2 calc R . .
H56C H 0.4678 0.0484 0.0411 0.0401 Uiso 1.0 2 calc R . .
H57A H 0.2400 0.1570 0.1193 0.0351 Uiso 1.0 2 calc R . .
H57B H 0.2693 0.0839 0.0896 0.0351 Uiso 1.0 2 calc R . .
H57C H 0.2853 0.1521 0.0405 0.0351 Uiso 1.0 2 calc R . .
H60 H -0.0516 0.1817 0.1462 0.0367 Uiso 1.0 2 calc R . .
H61 H -0.0589 0.2987 0.0882 0.0348 Uiso 1.0 2 calc R . .
H62 H 0.3816 0.0412 0.3869 0.0336 Uiso 1.0 2 calc R . .
H63 H 0.5101 0.1141 0.4095 0.0376 Uiso 1.0 2 calc R . .
H65 H 0.0210 0.0806 0.2075 0.0353 Uiso 1.0 2 calc R . .
H66 H 0.0969 -0.0091 0.2777 0.0414 Uiso 1.0 2 calc R . .
H67 H 0.2374 0.0084 0.3357 0.0357 Uiso 1.0 2 calc R . .
H70A H 0.2581 0.3453 0.0978 0.0358 Uiso 1.0 2 calc R . .
H70B H 0.2310 0.4172 0.0554 0.0358 Uiso 1.0 2 calc R . .
H70C H 0.2074 0.3483 0.0293 0.0358 Uiso 1.0 2 calc R . .
H71A H -0.0575 0.4143 0.0863 0.0396 Uiso 1.0 2 calc R . .
H71B H 0.0237 0.3841 0.0238 0.0396 Uiso 1.0 2 calc R . .
H71C H 0.0319 0.4584 0.0449 0.0396 Uiso 1.0 2 calc R . .
H72A H 0.1227 0.3993 0.2040 0.0369 Uiso 1.0 2 calc R . .
H72B H 0.0072 0.4343 0.1868 0.0369 Uiso 1.0 2 calc R . .
H72C H 0.1137 0.4668 0.1525 0.0369 Uiso 1.0 2 calc R . .
H74A H 0.4969 0.2756 0.2489 0.0569 Uiso 1.0 2 calc R . .
H74B H 0.6103 0.2381 0.2674 0.0569 Uiso 1.0 2 calc R . .
H74C H 0.5734 0.3165 0.2810 0.0569 Uiso 1.0 2 calc R . .
H75A H 0.6302 0.1881 0.3790 0.0545 Uiso 1.0 2 calc R . .
H75B H 0.5503 0.2161 0.4431 0.0545 Uiso 1.0 2 calc R . .
H75C H 0.6257 0.2656 0.3954 0.0545 Uiso 1.0 2 calc R . .
H76A H 0.3893 0.2908 0.4311 0.0536 Uiso 1.0 2 calc R . .
H76B H 0.3518 0.3157 0.3590 0.0536 Uiso 1.0 2 calc R . .
H76C H 0.4482 0.3474 0.3816 0.0536 Uiso 1.0 2 calc R . .
H77A H 0.8543 0.1765 0.0512 0.0877 Uiso 1.0 2 calc R . .
H77B H 0.7791 0.2352 0.0915 0.0877 Uiso 1.0 2 calc R . .
H77C H 0.7372 0.2043 0.0318 0.0877 Uiso 1.0 2 calc R . .
H78A H 0.7321 0.0992 0.0959 0.1137 Uiso 1.0 2 calc R . .
H78B H 0.6569 0.1578 0.1362 0.1137 Uiso 1.0 2 calc R . .
H79A H 0.7218 0.0424 0.2176 0.0926 Uiso 1.0 2 calc R . .
H79B H 0.6638 0.1136 0.2446 0.0926 Uiso 1.0 2 calc R . .
H80A H 0.8163 0.1169 0.3007 0.1195 Uiso 1.0 2 calc R . .
H80B H 0.8612 0.0415 0.2796 0.1195 Uiso 1.0 2 calc R . .
H80C H 0.7507 0.0544 0.3304 0.1195 Uiso 1.0 2 calc R . .
H81A H 0.6265 0.4499 0.4453 0.0783 Uiso 1.0 2 calc R . .
H81B H 0.5409 0.4057 0.4268 0.0783 Uiso 1.0 2 calc R . .
H81C H 0.5078 0.4855 0.4353 0.0783 Uiso 1.0 2 calc R . .
H82A H 0.5380 0.4749 0.3269 0.1282 Uiso 1.0 2 calc R . .
H82B H 0.6354 0.5084 0.3452 0.1282 Uiso 1.0 2 calc R . .
H83A H 0.7480 0.4725 0.2444 0.1333 Uiso 1.0 2 calc R . .
H83B H 0.6478 0.4423 0.2254 0.1333 Uiso 1.0 2 calc R . .
H84A H 0.7538 0.3341 0.2301 0.1147 Uiso 1.0 2 calc R . .
H84B H 0.8536 0.3741 0.2330 0.1147 Uiso 1.0 2 calc R . .
H84C H 0.7914 0.3879 0.1684 0.1147 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_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
Ru1 N1 2.028(4) yes . .
Ru1 N6 2.017(4) yes . .
Ru1 C1 2.134(5) yes . .
Ru1 C2 2.124(4) yes . .
Ru1 C20 2.123(5) yes . .
Ru1 C21 2.135(6) yes . .
Ru2 N11 2.025(4) yes . .
Ru2 N16 2.019(4) yes . .
Ru2 C39 2.129(5) yes . .
Ru2 C40 2.138(4) yes . .
Ru2 C58 2.131(5) yes . .
Ru2 C59 2.131(5) yes . .
P1 F1 1.563(5) yes . .
P1 F2 1.593(5) yes . .
P1 F3 1.600(4) yes . .
P1 F4 1.613(4) yes . .
P1 F5 1.589(5) yes . .
P1 F6 1.593(3) yes . .
P2 F7 1.590(4) yes . .
P2 F8 1.606(3) yes . .
P2 F9 1.605(3) yes . .
P2 F10 1.606(4) yes . .
P2 F11 1.597(4) yes . .
P2 F12 1.604(3) yes . .
P3 F13 1.577(5) yes . .
P3 F14 1.588(4) yes . .
P3 F15 1.607(3) yes . .
P3 F16 1.604(5) yes . .
P3 F17 1.603(4) yes . .
P3 F18 1.597(4) yes . .
P4 F19 1.594(4) yes . .
P4 F20 1.557(5) yes . .
P4 F21 1.562(5) yes . .
P4 F22 1.584(6) yes . .
P4 F23 1.565(5) yes . .
P4 F24 1.551(6) yes . .
O1 C78 1.496(13) yes . .
O1 C79 1.383(10) yes . .
O2 C82 1.380(10) yes . .
O2 C83 1.358(11) yes . .
N1 C7 1.351(6) yes . .
N1 C11 1.341(6) yes . .
N2 C1 1.395(6) yes . .
N2 C3 1.388(6) yes . .
N2 C7 1.393(6) yes . .
N3 C1 1.363(6) yes . .
N3 C4 1.394(7) yes . .
N3 C12 1.498(6) yes . .
N4 C2 1.385(6) yes . .
N4 C5 1.401(6) yes . .
N4 C11 1.391(6) yes . .
N5 C2 1.374(6) yes . .
N5 C6 1.398(6) yes . .
N5 C16 1.505(7) yes . .
N6 C26 1.347(7) yes . .
N6 C30 1.344(7) yes . .
N7 C20 1.389(6) yes . .
N7 C22 1.375(7) yes . .
N7 C26 1.408(7) yes . .
N8 C20 1.364(7) yes . .
N8 C23 1.402(6) yes . .
N8 C31 1.516(7) yes . .
N9 C21 1.391(7) yes . .
N9 C24 1.390(8) yes . .
N9 C30 1.391(7) yes . .
N10 C21 1.369(7) yes . .
N10 C25 1.398(8) yes . .
N10 C35 1.501(7) yes . .
N11 C45 1.337(6) yes . .
N11 C49 1.350(6) yes . .
N12 C39 1.408(6) yes . .
N12 C41 1.372(6) yes . .
N12 C45 1.393(6) yes . .
N13 C39 1.358(6) yes . .
N13 C42 1.410(7) yes . .
N13 C50 1.510(7) yes . .
N14 C40 1.393(6) yes . .
N14 C43 1.390(6) yes . .
N14 C49 1.391(6) yes . .
N15 C40 1.358(6) yes . .
N15 C44 1.398(7) yes . .
N15 C54 1.508(7) yes . .
N16 C64 1.346(7) yes . .
N16 C68 1.341(6) yes . .
N17 C58 1.382(7) yes . .
N17 C60 1.378(7) yes . .
N17 C64 1.398(6) yes . .
N18 C58 1.364(6) yes . .
N18 C61 1.411(8) yes . .
N18 C69 1.505(6) yes . .
N19 C59 1.391(6) yes . .
N19 C62 1.391(7) yes . .
N19 C68 1.399(7) yes . .
N20 C59 1.353(7) yes . .
N20 C63 1.400(6) yes . .
N20 C73 1.510(8) yes . .
C3 C4 1.333(7) yes . .
C5 C6 1.333(7) yes . .
C7 C8 1.369(7) yes . .
C8 C9 1.386(7) yes . .
C9 C10 1.384(7) yes . .
C10 C11 1.380(7) yes . .
C12 C13 1.528(8) yes . .
C12 C14 1.528(9) yes . .
C12 C15 1.526(8) yes . .
C16 C17 1.517(7) yes . .
C16 C18 1.521(7) yes . .
C16 C19 1.515(9) yes . .
C22 C23 1.329(9) yes . .
C24 C25 1.328(8) yes . .
C26 C27 1.381(7) yes . .
C27 C28 1.372(10) yes . .
C28 C29 1.387(9) yes . .
C29 C30 1.369(7) yes . .
C31 C32 1.521(7) yes . .
C31 C33 1.517(8) yes . .
C31 C34 1.525(9) yes . .
C35 C36 1.531(8) yes . .
C35 C37 1.527(9) yes . .
C35 C38 1.516(8) yes . .
C41 C42 1.344(7) yes . .
C43 C44 1.335(8) yes . .
C45 C46 1.384(7) yes . .
C46 C47 1.396(7) yes . .
C47 C48 1.371(8) yes . .
C48 C49 1.384(7) yes . .
C50 C51 1.518(7) yes . .
C50 C52 1.524(7) yes . .
C50 C53 1.525(9) yes . .
C54 C55 1.523(7) yes . .
C54 C56 1.514(7) yes . .
C54 C57 1.529(8) yes . .
C60 C61 1.342(7) yes . .
C62 C63 1.324(8) yes . .
C64 C65 1.366(8) yes . .
C65 C66 1.377(7) yes . .
C66 C67 1.393(9) yes . .
C67 C68 1.384(7) yes . .
C69 C70 1.521(7) yes . .
C69 C71 1.521(8) yes . .
C69 C72 1.512(8) yes . .
C73 C74 1.520(8) yes . .
C73 C75 1.536(9) yes . .
C73 C76 1.518(8) yes . .
C77 C78 1.495(13) yes . .
C79 C80 1.502(13) yes . .
C81 C82 1.403(11) yes . .
C83 C84 1.438(13) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.980 no . .
C52 H52B 0.980 no . .
C52 H52C 0.980 no . .
C53 H53A 0.980 no . .
C53 H53B 0.980 no . .
C53 H53C 0.980 no . .
C55 H55A 0.980 no . .
C55 H55B 0.980 no . .
C55 H55C 0.980 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C70 H70A 0.980 no . .
C70 H70B 0.980 no . .
C70 H70C 0.980 no . .
C71 H71A 0.980 no . .
C71 H71B 0.980 no . .
C71 H71C 0.980 no . .
C72 H72A 0.980 no . .
C72 H72B 0.980 no . .
C72 H72C 0.980 no . .
C74 H74A 0.980 no . .
C74 H74B 0.980 no . .
C74 H74C 0.980 no . .
C75 H75A 0.980 no . .
C75 H75B 0.980 no . .
C75 H75C 0.980 no . .
C76 H76A 0.980 no . .
C76 H76B 0.980 no . .
C76 H76C 0.980 no . .
C77 H77A 0.980 no . .
C77 H77B 0.980 no . .
C77 H77C 0.980 no . .
C78 H78A 0.990 no . .
C78 H78B 0.990 no . .
C79 H79A 0.990 no . .
C79 H79B 0.990 no . .
C80 H80A 0.980 no . .
C80 H80B 0.980 no . .
C80 H80C 0.980 no . .
C81 H81A 0.980 no . .
C81 H81B 0.980 no . .
C81 H81C 0.980 no . .
C82 H82A 0.990 no . .
C82 H82B 0.990 no . .
C83 H83A 0.990 no . .
C83 H83B 0.990 no . .
C84 H84A 0.980 no . .
C84 H84B 0.980 no . .
C84 H84C 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
N1 Ru1 N6 179.57(17) yes . . .
N1 Ru1 C1 77.15(16) yes . . .
N1 Ru1 C2 76.65(16) yes . . .
N1 Ru1 C20 102.89(17) yes . . .
N1 Ru1 C21 103.09(17) yes . . .
N6 Ru1 C1 102.72(17) yes . . .
N6 Ru1 C2 103.48(16) yes . . .
N6 Ru1 C20 77.52(18) yes . . .
N6 Ru1 C21 76.50(17) yes . . .
C1 Ru1 C2 153.80(17) yes . . .
C1 Ru1 C20 92.87(18) yes . . .
C1 Ru1 C21 93.11(18) yes . . .
C2 Ru1 C20 92.97(17) yes . . .
C2 Ru1 C21 92.73(18) yes . . .
C20 Ru1 C21 154.02(18) yes . . .
N11 Ru2 N16 179.50(15) yes . . .
N11 Ru2 C39 77.52(16) yes . . .
N11 Ru2 C40 76.75(16) yes . . .
N11 Ru2 C58 102.82(17) yes . . .
N11 Ru2 C59 103.21(18) yes . . .
N16 Ru2 C39 102.94(16) yes . . .
N16 Ru2 C40 102.78(16) yes . . .
N16 Ru2 C58 77.00(16) yes . . .
N16 Ru2 C59 76.98(18) yes . . .
C39 Ru2 C40 154.23(18) yes . . .
C39 Ru2 C58 92.23(17) yes . . .
C39 Ru2 C59 93.56(18) yes . . .
C40 Ru2 C58 92.04(17) yes . . .
C40 Ru2 C59 93.65(17) yes . . .
C58 Ru2 C59 153.97(18) yes . . .
F1 P1 F2 90.8(3) yes . . .
F1 P1 F3 90.5(2) yes . . .
F1 P1 F4 179.4(3) yes . . .
F1 P1 F5 91.8(3) yes . . .
F1 P1 F6 90.85(19) yes . . .
F2 P1 F3 89.2(2) yes . . .
F2 P1 F4 88.6(3) yes . . .
F2 P1 F5 177.4(3) yes . . .
F2 P1 F6 90.66(19) yes . . .
F3 P1 F4 89.37(17) yes . . .
F3 P1 F5 90.1(3) yes . . .
F3 P1 F6 178.67(19) yes . . .
F4 P1 F5 88.9(3) yes . . .
F4 P1 F6 89.31(17) yes . . .
F5 P1 F6 90.0(2) yes . . .
F7 P2 F8 90.32(18) yes . . .
F7 P2 F9 90.82(19) yes . . .
F7 P2 F10 179.54(17) yes . . .
F7 P2 F11 90.08(19) yes . . .
F7 P2 F12 90.18(18) yes . . .
F8 P2 F9 90.11(16) yes . . .
F8 P2 F10 89.35(17) yes . . .
F8 P2 F11 179.5(2) yes . . .
F8 P2 F12 89.75(15) yes . . .
F9 P2 F10 89.51(18) yes . . .
F9 P2 F11 89.61(17) yes . . .
F9 P2 F12 179.0(2) yes . . .
F10 P2 F11 90.25(19) yes . . .
F10 P2 F12 89.50(18) yes . . .
F11 P2 F12 90.52(17) yes . . .
F13 P3 F14 91.2(2) yes . . .
F13 P3 F15 90.41(19) yes . . .
F13 P3 F16 179.6(2) yes . . .
F13 P3 F17 90.5(3) yes . . .
F13 P3 F18 91.0(2) yes . . .
F14 P3 F15 89.85(17) yes . . .
F14 P3 F16 89.2(2) yes . . .
F14 P3 F17 178.1(3) yes . . .
F14 P3 F18 90.43(18) yes . . .
F15 P3 F16 89.60(18) yes . . .
F15 P3 F17 89.41(18) yes . . .
F15 P3 F18 178.6(2) yes . . .
F16 P3 F17 89.1(2) yes . . .
F16 P3 F18 89.00(19) yes . . .
F17 P3 F18 90.27(18) yes . . .
F19 P4 F20 91.3(3) yes . . .
F19 P4 F21 90.9(3) yes . . .
F19 P4 F22 178.9(3) yes . . .
F19 P4 F23 88.2(3) yes . . .
F19 P4 F24 88.7(3) yes . . .
F20 P4 F21 89.7(3) yes . . .
F20 P4 F22 89.7(3) yes . . .
F20 P4 F23 178.3(4) yes . . .
F20 P4 F24 89.6(3) yes . . .
F21 P4 F22 88.6(3) yes . . .
F21 P4 F23 88.7(3) yes . . .
F21 P4 F24 179.2(3) yes . . .
F22 P4 F23 90.8(3) yes . . .
F22 P4 F24 91.9(3) yes . . .
F23 P4 F24 92.0(4) yes . . .
C78 O1 C79 112.1(7) yes . . .
C82 O2 C83 119.1(6) yes . . .
Ru1 N1 C7 120.8(3) yes . . .
Ru1 N1 C11 121.0(3) yes . . .
C7 N1 C11 118.3(4) yes . . .
C1 N2 C3 112.1(4) yes . . .
C1 N2 C7 121.0(4) yes . . .
C3 N2 C7 126.9(4) yes . . .
C1 N3 C4 111.4(4) yes . . .
C1 N3 C12 126.5(4) yes . . .
C4 N3 C12 122.0(4) yes . . .
C2 N4 C5 112.7(4) yes . . .
C2 N4 C11 120.4(4) yes . . .
C5 N4 C11 126.8(4) yes . . .
C2 N5 C6 111.0(4) yes . . .
C2 N5 C16 126.3(4) yes . . .
C6 N5 C16 122.6(4) yes . . .
Ru1 N6 C26 120.7(4) yes . . .
Ru1 N6 C30 121.9(3) yes . . .
C26 N6 C30 117.4(4) yes . . .
C20 N7 C22 113.0(5) yes . . .
C20 N7 C26 120.3(4) yes . . .
C22 N7 C26 126.7(5) yes . . .
C20 N8 C23 110.9(5) yes . . .
C20 N8 C31 127.5(4) yes . . .
C23 N8 C31 121.5(5) yes . . .
C21 N9 C24 111.5(4) yes . . .
C21 N9 C30 120.7(5) yes . . .
C24 N9 C30 127.8(5) yes . . .
C21 N10 C25 111.0(4) yes . . .
C21 N10 C35 126.5(5) yes . . .
C25 N10 C35 122.5(5) yes . . .
Ru2 N11 C45 120.6(3) yes . . .
Ru2 N11 C49 121.1(4) yes . . .
C45 N11 C49 118.3(4) yes . . .
C39 N12 C41 112.1(4) yes . . .
C39 N12 C45 120.3(4) yes . . .
C41 N12 C45 127.6(4) yes . . .
C39 N13 C42 111.8(4) yes . . .
C39 N13 C50 127.3(4) yes . . .
C42 N13 C50 120.9(4) yes . . .
C40 N14 C43 112.3(4) yes . . .
C40 N14 C49 120.4(4) yes . . .
C43 N14 C49 127.1(5) yes . . .
C40 N15 C44 111.6(4) yes . . .
C40 N15 C54 126.2(4) yes . . .
C44 N15 C54 122.2(4) yes . . .
Ru2 N16 C64 121.0(3) yes . . .
Ru2 N16 C68 121.1(4) yes . . .
C64 N16 C68 117.8(4) yes . . .
C58 N17 C60 112.9(4) yes . . .
C58 N17 C64 120.7(4) yes . . .
C60 N17 C64 126.3(5) yes . . .
C58 N18 C61 110.7(4) yes . . .
C58 N18 C69 126.7(5) yes . . .
C61 N18 C69 122.5(4) yes . . .
C59 N19 C62 112.0(5) yes . . .
C59 N19 C68 120.1(4) yes . . .
C62 N19 C68 127.9(4) yes . . .
C59 N20 C63 111.2(5) yes . . .
C59 N20 C73 126.4(4) yes . . .
C63 N20 C73 122.3(5) yes . . .
Ru1 C1 N2 110.0(3) yes . . .
Ru1 C1 N3 147.6(4) yes . . .
N2 C1 N3 102.3(4) yes . . .
Ru1 C2 N4 110.8(3) yes . . .
Ru1 C2 N5 146.8(4) yes . . .
N4 C2 N5 102.3(4) yes . . .
N2 C3 C4 105.8(5) yes . . .
N3 C4 C3 108.3(4) yes . . .
N4 C5 C6 105.1(5) yes . . .
N5 C6 C5 108.8(4) yes . . .
N1 C7 N2 111.0(4) yes . . .
N1 C7 C8 122.4(4) yes . . .
N2 C7 C8 126.5(4) yes . . .
C7 C8 C9 118.5(5) yes . . .
C8 C9 C10 120.2(5) yes . . .
C9 C10 C11 117.6(4) yes . . .
N1 C11 N4 111.1(4) yes . . .
N1 C11 C10 123.1(4) yes . . .
N4 C11 C10 125.8(4) yes . . .
N3 C12 C13 107.2(5) yes . . .
N3 C12 C14 107.1(4) yes . . .
N3 C12 C15 111.3(4) yes . . .
C13 C12 C14 114.2(5) yes . . .
C13 C12 C15 108.4(4) yes . . .
C14 C12 C15 108.6(5) yes . . .
N5 C16 C17 107.9(5) yes . . .
N5 C16 C18 110.2(4) yes . . .
N5 C16 C19 107.4(4) yes . . .
C17 C16 C18 108.9(5) yes . . .
C17 C16 C19 113.3(5) yes . . .
C18 C16 C19 109.0(5) yes . . .
Ru1 C20 N7 110.4(4) yes . . .
Ru1 C20 N8 147.5(4) yes . . .
N7 C20 N8 102.1(4) yes . . .
Ru1 C21 N9 110.4(3) yes . . .
Ru1 C21 N10 146.7(4) yes . . .
N9 C21 N10 102.9(5) yes . . .
N7 C22 C23 105.6(5) yes . . .
N8 C23 C22 108.3(5) yes . . .
N9 C24 C25 106.7(6) yes . . .
N10 C25 C24 107.9(6) yes . . .
N6 C26 N7 111.1(4) yes . . .
N6 C26 C27 123.2(6) yes . . .
N7 C26 C27 125.7(5) yes . . .
C26 C27 C28 117.7(6) yes . . .
C27 C28 C29 120.7(5) yes . . .
C28 C29 C30 117.5(6) yes . . .
N6 C30 N9 110.4(4) yes . . .
N6 C30 C29 123.6(5) yes . . .
N9 C30 C29 126.0(6) yes . . .
N8 C31 C32 108.8(5) yes . . .
N8 C31 C33 107.3(5) yes . . .
N8 C31 C34 111.1(4) yes . . .
C32 C31 C33 111.9(5) yes . . .
C32 C31 C34 108.4(5) yes . . .
C33 C31 C34 109.3(5) yes . . .
N10 C35 C36 107.2(4) yes . . .
N10 C35 C37 110.8(5) yes . . .
N10 C35 C38 108.0(4) yes . . .
C36 C35 C37 108.5(5) yes . . .
C36 C35 C38 112.9(5) yes . . .
C37 C35 C38 109.4(5) yes . . .
Ru2 C39 N12 109.7(3) yes . . .
Ru2 C39 N13 148.0(4) yes . . .
N12 C39 N13 102.3(4) yes . . .
Ru2 C40 N14 110.5(3) yes . . .
Ru2 C40 N15 147.1(4) yes . . .
N14 C40 N15 102.4(4) yes . . .
N12 C41 C42 106.9(5) yes . . .
N13 C42 C41 106.9(4) yes . . .
N14 C43 C44 105.7(5) yes . . .
N15 C44 C43 108.1(5) yes . . .
N11 C45 N12 111.9(4) yes . . .
N11 C45 C46 123.2(5) yes . . .
N12 C45 C46 124.9(5) yes . . .
C45 C46 C47 116.7(5) yes . . .
C46 C47 C48 121.8(5) yes . . .
C47 C48 C49 116.9(5) yes . . .
N11 C49 N14 111.2(4) yes . . .
N11 C49 C48 123.2(5) yes . . .
N14 C49 C48 125.6(4) yes . . .
N13 C50 C51 107.7(4) yes . . .
N13 C50 C52 110.8(4) yes . . .
N13 C50 C53 108.4(4) yes . . .
C51 C50 C52 109.2(4) yes . . .
C51 C50 C53 112.6(5) yes . . .
C52 C50 C53 108.2(5) yes . . .
N15 C54 C55 107.3(5) yes . . .
N15 C54 C56 110.9(4) yes . . .
N15 C54 C57 107.1(4) yes . . .
C55 C54 C56 108.8(4) yes . . .
C55 C54 C57 113.8(4) yes . . .
C56 C54 C57 108.9(5) yes . . .
Ru2 C58 N17 110.3(3) yes . . .
Ru2 C58 N18 146.8(4) yes . . .
N17 C58 N18 102.9(4) yes . . .
Ru2 C59 N19 110.5(4) yes . . .
Ru2 C59 N20 146.8(4) yes . . .
N19 C59 N20 102.7(4) yes . . .
N17 C60 C61 105.8(5) yes . . .
N18 C61 C60 107.7(5) yes . . .
N19 C62 C63 105.8(5) yes . . .
N20 C63 C62 108.4(5) yes . . .
N16 C64 N17 110.8(4) yes . . .
N16 C64 C65 122.9(5) yes . . .
N17 C64 C65 126.2(5) yes . . .
C64 C65 C66 118.6(6) yes . . .
C65 C66 C67 120.2(5) yes . . .
C66 C67 C68 117.1(5) yes . . .
N16 C68 N19 111.3(4) yes . . .
N16 C68 C67 123.4(5) yes . . .
N19 C68 C67 125.3(5) yes . . .
N18 C69 C70 106.5(4) yes . . .
N18 C69 C71 110.7(5) yes . . .
N18 C69 C72 108.2(4) yes . . .
C70 C69 C71 108.4(4) yes . . .
C70 C69 C72 113.9(5) yes . . .
C71 C69 C72 109.1(4) yes . . .
N20 C73 C74 107.9(5) yes . . .
N20 C73 C75 111.0(5) yes . . .
N20 C73 C76 107.6(5) yes . . .
C74 C73 C75 107.6(5) yes . . .
C74 C73 C76 113.6(5) yes . . .
C75 C73 C76 109.2(6) yes . . .
O1 C78 C77 112.9(8) yes . . .
O1 C79 C80 109.4(8) yes . . .
O2 C82 C81 118.2(7) yes . . .
O2 C83 C84 115.8(8) yes . . .
N2 C3 H3 127.080 no . . .
C4 C3 H3 127.074 no . . .
N3 C4 H4 125.869 no . . .
C3 C4 H4 125.860 no . . .
N4 C5 H5 127.421 no . . .
C6 C5 H5 127.432 no . . .
N5 C6 H6 125.598 no . . .
C5 C6 H6 125.601 no . . .
C7 C8 H8 120.774 no . . .
C9 C8 H8 120.774 no . . .
C8 C9 H9 119.906 no . . .
C10 C9 H9 119.908 no . . .
C9 C10 H10 121.205 no . . .
C11 C10 H10 121.209 no . . .
C12 C13 H13A 109.465 no . . .
C12 C13 H13B 109.464 no . . .
C12 C13 H13C 109.469 no . . .
H13A C13 H13B 109.475 no . . .
H13A C13 H13C 109.476 no . . .
H13B C13 H13C 109.478 no . . .
C12 C14 H14A 109.465 no . . .
C12 C14 H14B 109.465 no . . .
C12 C14 H14C 109.468 no . . .
H14A C14 H14B 109.477 no . . .
H14A C14 H14C 109.475 no . . .
H14B C14 H14C 109.477 no . . .
C12 C15 H15A 109.469 no . . .
C12 C15 H15B 109.464 no . . .
C12 C15 H15C 109.463 no . . .
H15A C15 H15B 109.477 no . . .
H15A C15 H15C 109.479 no . . .
H15B C15 H15C 109.475 no . . .
C16 C17 H17A 109.473 no . . .
C16 C17 H17B 109.477 no . . .
C16 C17 H17C 109.469 no . . .
H17A C17 H17B 109.467 no . . .
H17A C17 H17C 109.474 no . . .
H17B C17 H17C 109.466 no . . .
C16 C18 H18A 109.481 no . . .
C16 C18 H18B 109.469 no . . .
C16 C18 H18C 109.474 no . . .
H18A C18 H18B 109.471 no . . .
H18A C18 H18C 109.471 no . . .
H18B C18 H18C 109.461 no . . .
C16 C19 H19A 109.467 no . . .
C16 C19 H19B 109.475 no . . .
C16 C19 H19C 109.484 no . . .
H19A C19 H19B 109.460 no . . .
H19A C19 H19C 109.471 no . . .
H19B C19 H19C 109.472 no . . .
N7 C22 H22 127.177 no . . .
C23 C22 H22 127.178 no . . .
N8 C23 H23 125.835 no . . .
C22 C23 H23 125.838 no . . .
N9 C24 H24 126.626 no . . .
C25 C24 H24 126.639 no . . .
N10 C25 H25 126.045 no . . .
C24 C25 H25 126.050 no . . .
C26 C27 H27 121.172 no . . .
C28 C27 H27 121.169 no . . .
C27 C28 H28 119.679 no . . .
C29 C28 H28 119.656 no . . .
C28 C29 H29 121.236 no . . .
C30 C29 H29 121.223 no . . .
C31 C32 H32A 109.474 no . . .
C31 C32 H32B 109.479 no . . .
C31 C32 H32C 109.471 no . . .
H32A C32 H32B 109.461 no . . .
H32A C32 H32C 109.470 no . . .
H32B C32 H32C 109.471 no . . .
C31 C33 H33A 109.472 no . . .
C31 C33 H33B 109.482 no . . .
C31 C33 H33C 109.474 no . . .
H33A C33 H33B 109.478 no . . .
H33A C33 H33C 109.465 no . . .
H33B C33 H33C 109.457 no . . .
C31 C34 H34A 109.463 no . . .
C31 C34 H34B 109.473 no . . .
C31 C34 H34C 109.481 no . . .
H34A C34 H34B 109.468 no . . .
H34A C34 H34C 109.477 no . . .
H34B C34 H34C 109.465 no . . .
C35 C36 H36A 109.473 no . . .
C35 C36 H36B 109.467 no . . .
C35 C36 H36C 109.473 no . . .
H36A C36 H36B 109.472 no . . .
H36A C36 H36C 109.478 no . . .
H36B C36 H36C 109.465 no . . .
C35 C37 H37A 109.467 no . . .
C35 C37 H37B 109.464 no . . .
C35 C37 H37C 109.476 no . . .
H37A C37 H37B 109.479 no . . .
H37A C37 H37C 109.471 no . . .
H37B C37 H37C 109.469 no . . .
C35 C38 H38A 109.475 no . . .
C35 C38 H38B 109.475 no . . .
C35 C38 H38C 109.477 no . . .
H38A C38 H38B 109.465 no . . .
H38A C38 H38C 109.468 no . . .
H38B C38 H38C 109.468 no . . .
N12 C41 H41 126.540 no . . .
C42 C41 H41 126.558 no . . .
N13 C42 H42 126.528 no . . .
C41 C42 H42 126.523 no . . .
N14 C43 H43 127.179 no . . .
C44 C43 H43 127.161 no . . .
N15 C44 H44 125.956 no . . .
C43 C44 H44 125.980 no . . .
C45 C46 H46 121.667 no . . .
C47 C46 H46 121.652 no . . .
C46 C47 H47 119.109 no . . .
C48 C47 H47 119.110 no . . .
C47 C48 H48 121.539 no . . .
C49 C48 H48 121.543 no . . .
C50 C51 H51A 109.475 no . . .
C50 C51 H51B 109.458 no . . .
C50 C51 H51C 109.470 no . . .
H51A C51 H51B 109.472 no . . .
H51A C51 H51C 109.482 no . . .
H51B C51 H51C 109.470 no . . .
C50 C52 H52A 109.472 no . . .
C50 C52 H52B 109.480 no . . .
C50 C52 H52C 109.474 no . . .
H52A C52 H52B 109.463 no . . .
H52A C52 H52C 109.465 no . . .
H52B C52 H52C 109.474 no . . .
C50 C53 H53A 109.467 no . . .
C50 C53 H53B 109.470 no . . .
C50 C53 H53C 109.471 no . . .
H53A C53 H53B 109.465 no . . .
H53A C53 H53C 109.480 no . . .
H53B C53 H53C 109.474 no . . .
C54 C55 H55A 109.463 no . . .
C54 C55 H55B 109.466 no . . .
C54 C55 H55C 109.466 no . . .
H55A C55 H55B 109.472 no . . .
H55A C55 H55C 109.476 no . . .
H55B C55 H55C 109.484 no . . .
C54 C56 H56A 109.473 no . . .
C54 C56 H56B 109.470 no . . .
C54 C56 H56C 109.466 no . . .
H56A C56 H56B 109.474 no . . .
H56A C56 H56C 109.470 no . . .
H56B C56 H56C 109.475 no . . .
C54 C57 H57A 109.473 no . . .
C54 C57 H57B 109.473 no . . .
C54 C57 H57C 109.473 no . . .
H57A C57 H57B 109.472 no . . .
H57A C57 H57C 109.471 no . . .
H57B C57 H57C 109.465 no . . .
N17 C60 H60 127.069 no . . .
C61 C60 H60 127.081 no . . .
N18 C61 H61 126.154 no . . .
C60 C61 H61 126.164 no . . .
N19 C62 H62 127.128 no . . .
C63 C62 H62 127.111 no . . .
N20 C63 H63 125.820 no . . .
C62 C63 H63 125.810 no . . .
C64 C65 H65 120.692 no . . .
C66 C65 H65 120.694 no . . .
C65 C66 H66 119.912 no . . .
C67 C66 H66 119.916 no . . .
C66 C67 H67 121.474 no . . .
C68 C67 H67 121.473 no . . .
C69 C70 H70A 109.466 no . . .
C69 C70 H70B 109.470 no . . .
C69 C70 H70C 109.469 no . . .
H70A C70 H70B 109.464 no . . .
H70A C70 H70C 109.478 no . . .
H70B C70 H70C 109.481 no . . .
C69 C71 H71A 109.481 no . . .
C69 C71 H71B 109.469 no . . .
C69 C71 H71C 109.466 no . . .
H71A C71 H71B 109.472 no . . .
H71A C71 H71C 109.467 no . . .
H71B C71 H71C 109.472 no . . .
C69 C72 H72A 109.472 no . . .
C69 C72 H72B 109.482 no . . .
C69 C72 H72C 109.475 no . . .
H72A C72 H72B 109.469 no . . .
H72A C72 H72C 109.463 no . . .
H72B C72 H72C 109.466 no . . .
C73 C74 H74A 109.470 no . . .
C73 C74 H74B 109.478 no . . .
C73 C74 H74C 109.466 no . . .
H74A C74 H74B 109.475 no . . .
H74A C74 H74C 109.473 no . . .
H74B C74 H74C 109.465 no . . .
C73 C75 H75A 109.472 no . . .
C73 C75 H75B 109.474 no . . .
C73 C75 H75C 109.469 no . . .
H75A C75 H75B 109.466 no . . .
H75A C75 H75C 109.473 no . . .
H75B C75 H75C 109.473 no . . .
C73 C76 H76A 109.472 no . . .
C73 C76 H76B 109.473 no . . .
C73 C76 H76C 109.472 no . . .
H76A C76 H76B 109.467 no . . .
H76A C76 H76C 109.471 no . . .
H76B C76 H76C 109.471 no . . .
C78 C77 H77A 109.481 no . . .
C78 C77 H77B 109.480 no . . .
C78 C77 H77C 109.465 no . . .
H77A C77 H77B 109.476 no . . .
H77A C77 H77C 109.465 no . . .
H77B C77 H77C 109.461 no . . .
O1 C78 H78A 109.007 no . . .
O1 C78 H78B 109.008 no . . .
C77 C78 H78A 109.022 no . . .
C77 C78 H78B 109.012 no . . .
H78A C78 H78B 107.802 no . . .
O1 C79 H79A 109.783 no . . .
O1 C79 H79B 109.785 no . . .
C80 C79 H79A 109.796 no . . .
C80 C79 H79B 109.786 no . . .
H79A C79 H79B 108.237 no . . .
C79 C80 H80A 109.468 no . . .
C79 C80 H80B 109.468 no . . .
C79 C80 H80C 109.468 no . . .
H80A C80 H80B 109.480 no . . .
H80A C80 H80C 109.475 no . . .
H80B C80 H80C 109.468 no . . .
C82 C81 H81A 109.477 no . . .
C82 C81 H81B 109.468 no . . .
C82 C81 H81C 109.474 no . . .
H81A C81 H81B 109.465 no . . .
H81A C81 H81C 109.469 no . . .
H81B C81 H81C 109.475 no . . .
O2 C82 H82A 107.751 no . . .
O2 C82 H82B 107.755 no . . .
C81 C82 H82A 107.760 no . . .
C81 C82 H82B 107.754 no . . .
H82A C82 H82B 107.124 no . . .
O2 C83 H83A 108.333 no . . .
O2 C83 H83B 108.335 no . . .
C84 C83 H83A 108.329 no . . .
C84 C83 H83B 108.346 no . . .
H83A C83 H83B 107.425 no . . .
C83 C84 H84A 109.469 no . . .
C83 C84 H84B 109.486 no . . .
C83 C84 H84C 109.477 no . . .
H84A C84 H84B 109.462 no . . .
H84A C84 H84C 109.459 no . . .
H84B C84 H84C 109.473 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Ru1 C1 N2 1.2(3) no . . . .
N1 Ru1 C1 N3 -177.7(7) no . . . .
C1 Ru1 N1 C7 -1.5(3) no . . . .
C1 Ru1 N1 C11 178.2(4) no . . . .
N1 Ru1 C2 N4 1.1(3) no . . . .
N1 Ru1 C2 N5 177.6(6) no . . . .
C2 Ru1 N1 C7 178.5(4) no . . . .
C2 Ru1 N1 C11 -1.8(3) no . . . .
N1 Ru1 C20 N7 179.5(3) no . . . .
N1 Ru1 C20 N8 2.7(6) no . . . .
C20 Ru1 N1 C7 88.5(3) no . . . .
C20 Ru1 N1 C11 -91.8(3) no . . . .
N1 Ru1 C21 N9 179.7(3) no . . . .
N1 Ru1 C21 N10 -1.2(6) no . . . .
C21 Ru1 N1 C7 -91.7(3) no . . . .
C21 Ru1 N1 C11 88.0(3) no . . . .
N6 Ru1 C1 N2 -179.2(3) no . . . .
N6 Ru1 C1 N3 1.9(7) no . . . .
C1 Ru1 N6 C26 90.1(3) no . . . .
C1 Ru1 N6 C30 -89.6(3) no . . . .
N6 Ru1 C2 N4 -178.5(3) no . . . .
N6 Ru1 C2 N5 -2.0(6) no . . . .
C2 Ru1 N6 C26 -90.2(3) no . . . .
C2 Ru1 N6 C30 90.1(3) no . . . .
N6 Ru1 C20 N7 -0.6(3) no . . . .
N6 Ru1 C20 N8 -177.4(6) no . . . .
C20 Ru1 N6 C26 -0.1(3) no . . . .
C20 Ru1 N6 C30 -179.8(3) no . . . .
N6 Ru1 C21 N9 -0.1(3) no . . . .
N6 Ru1 C21 N10 178.9(6) no . . . .
C21 Ru1 N6 C26 -179.8(3) no . . . .
C21 Ru1 N6 C30 0.5(3) no . . . .
C1 Ru1 C2 N4 1.0(6) no . . . .
C1 Ru1 C2 N5 177.4(4) no . . . .
C2 Ru1 C1 N2 1.3(6) no . . . .
C2 Ru1 C1 N3 -177.6(5) no . . . .
C1 Ru1 C20 N7 -103.0(3) no . . . .
C1 Ru1 C20 N8 80.2(6) no . . . .
C20 Ru1 C1 N2 -101.3(3) no . . . .
C20 Ru1 C1 N3 79.7(6) no . . . .
C1 Ru1 C21 N9 102.2(3) no . . . .
C1 Ru1 C21 N10 -78.8(6) no . . . .
C21 Ru1 C1 N2 104.0(3) no . . . .
C21 Ru1 C1 N3 -75.0(6) no . . . .
C2 Ru1 C20 N7 102.5(3) no . . . .
C2 Ru1 C20 N8 -74.3(6) no . . . .
C20 Ru1 C2 N4 103.6(3) no . . . .
C20 Ru1 C2 N5 -79.9(6) no . . . .
C2 Ru1 C21 N9 -103.4(3) no . . . .
C2 Ru1 C21 N10 75.7(6) no . . . .
C21 Ru1 C2 N4 -101.7(3) no . . . .
C21 Ru1 C2 N5 74.7(6) no . . . .
C20 Ru1 C21 N9 -0.8(6) no . . . .
C20 Ru1 C21 N10 178.2(4) no . . . .
C21 Ru1 C20 N7 0.1(6) no . . . .
C21 Ru1 C20 N8 -176.7(4) no . . . .
N11 Ru2 C39 N12 -0.6(3) no . . . .
N11 Ru2 C39 N13 179.4(6) no . . . .
C39 Ru2 N11 C45 0.2(3) no . . . .
C39 Ru2 N11 C49 -177.4(4) no . . . .
N11 Ru2 C40 N14 -0.4(3) no . . . .
N11 Ru2 C40 N15 -176.6(6) no . . . .
C40 Ru2 N11 C45 178.7(3) no . . . .
C40 Ru2 N11 C49 1.1(3) no . . . .
N11 Ru2 C58 N17 -179.5(3) no . . . .
N11 Ru2 C58 N18 0.3(5) no . . . .
C58 Ru2 N11 C45 89.6(3) no . . . .
C58 Ru2 N11 C49 -88.0(3) no . . . .
N11 Ru2 C59 N19 -178.9(3) no . . . .
N11 Ru2 C59 N20 -1.4(6) no . . . .
C59 Ru2 N11 C45 -90.6(3) no . . . .
C59 Ru2 N11 C49 91.8(3) no . . . .
N16 Ru2 C39 N12 179.6(3) no . . . .
N16 Ru2 C39 N13 -0.4(6) no . . . .
C39 Ru2 N16 C64 89.8(3) no . . . .
C39 Ru2 N16 C68 -91.6(3) no . . . .
N16 Ru2 C40 N14 179.4(3) no . . . .
N16 Ru2 C40 N15 3.2(6) no . . . .
C40 Ru2 N16 C64 -88.7(3) no . . . .
C40 Ru2 N16 C68 89.9(3) no . . . .
N16 Ru2 C58 N17 1.0(3) no . . . .
N16 Ru2 C58 N18 -179.3(5) no . . . .
C58 Ru2 N16 C64 0.5(3) no . . . .
C58 Ru2 N16 C68 179.1(3) no . . . .
N16 Ru2 C59 N19 0.6(3) no . . . .
N16 Ru2 C59 N20 178.1(6) no . . . .
C59 Ru2 N16 C64 -179.5(3) no . . . .
C59 Ru2 N16 C68 -0.9(3) no . . . .
C39 Ru2 C40 N14 2.9(6) no . . . .
C39 Ru2 C40 N15 -173.3(4) no . . . .
C40 Ru2 C39 N12 -3.8(6) no . . . .
C40 Ru2 C39 N13 176.1(5) no . . . .
C39 Ru2 C58 N17 -101.8(3) no . . . .
C39 Ru2 C58 N18 78.0(5) no . . . .
C58 Ru2 C39 N12 -103.2(3) no . . . .
C58 Ru2 C39 N13 76.7(6) no . . . .
C39 Ru2 C59 N19 103.1(3) no . . . .
C39 Ru2 C59 N20 -79.4(6) no . . . .
C59 Ru2 C39 N12 102.2(3) no . . . .
C59 Ru2 C39 N13 -77.9(6) no . . . .
C40 Ru2 C58 N17 103.6(3) no . . . .
C40 Ru2 C58 N18 -76.6(5) no . . . .
C58 Ru2 C40 N14 102.3(3) no . . . .
C58 Ru2 C40 N15 -73.9(6) no . . . .
C40 Ru2 C59 N19 -101.7(3) no . . . .
C40 Ru2 C59 N20 75.8(6) no . . . .
C59 Ru2 C40 N14 -103.1(3) no . . . .
C59 Ru2 C40 N15 80.7(6) no . . . .
C58 Ru2 C59 N19 0.6(6) no . . . .
C58 Ru2 C59 N20 178.1(4) no . . . .
C59 Ru2 C58 N17 1.0(6) no . . . .
C59 Ru2 C58 N18 -179.2(4) no . . . .
C78 O1 C79 C80 -175.6(6) no . . . .
C79 O1 C78 C77 164.4(7) no . . . .
C82 O2 C83 C84 -177.8(9) no . . . .
C83 O2 C82 C81 -179.4(9) no . . . .
Ru1 N1 C7 N2 1.4(6) no . . . .
Ru1 N1 C7 C8 177.6(3) no . . . .
Ru1 N1 C11 N4 2.0(6) no . . . .
Ru1 N1 C11 C10 -177.5(3) no . . . .
C7 N1 C11 N4 -178.3(4) no . . . .
C7 N1 C11 C10 2.2(7) no . . . .
C11 N1 C7 N2 -178.3(4) no . . . .
C11 N1 C7 C8 -2.1(7) no . . . .
C1 N2 C3 C4 0.2(6) no . . . .
C3 N2 C1 Ru1 179.7(4) no . . . .
C3 N2 C1 N3 -0.9(5) no . . . .
C1 N2 C7 N1 -0.1(7) no . . . .
C1 N2 C7 C8 -176.2(5) no . . . .
C7 N2 C1 Ru1 -1.0(6) no . . . .
C7 N2 C1 N3 178.4(4) no . . . .
C3 N2 C7 N1 179.0(5) no . . . .
C3 N2 C7 C8 3.0(8) no . . . .
C7 N2 C3 C4 -179.0(5) no . . . .
C1 N3 C4 C3 -1.1(6) no . . . .
C4 N3 C1 Ru1 -179.9(6) no . . . .
C4 N3 C1 N2 1.1(5) no . . . .
C1 N3 C12 C13 -62.4(6) no . . . .
C1 N3 C12 C14 60.5(6) no . . . .
C1 N3 C12 C15 179.1(4) no . . . .
C12 N3 C1 Ru1 3.5(10) no . . . .
C12 N3 C1 N2 -175.5(4) no . . . .
C4 N3 C12 C13 121.3(5) no . . . .
C4 N3 C12 C14 -115.8(5) no . . . .
C4 N3 C12 C15 2.8(7) no . . . .
C12 N3 C4 C3 175.7(4) no . . . .
C2 N4 C5 C6 -0.1(6) no . . . .
C5 N4 C2 Ru1 177.4(4) no . . . .
C5 N4 C2 N5 -0.6(5) no . . . .
C2 N4 C11 N1 -0.9(6) no . . . .
C2 N4 C11 C10 178.6(4) no . . . .
C11 N4 C2 Ru1 -0.5(6) no . . . .
C11 N4 C2 N5 -178.5(4) no . . . .
C5 N4 C11 N1 -178.4(5) no . . . .
C5 N4 C11 C10 1.0(8) no . . . .
C11 N4 C5 C6 177.6(4) no . . . .
C2 N5 C6 C5 -1.3(6) no . . . .
C6 N5 C2 Ru1 -175.5(5) no . . . .
C6 N5 C2 N4 1.1(5) no . . . .
C2 N5 C16 C17 59.5(6) no . . . .
C2 N5 C16 C18 178.4(4) no . . . .
C2 N5 C16 C19 -62.9(6) no . . . .
C16 N5 C2 Ru1 1.4(9) no . . . .
C16 N5 C2 N4 178.0(4) no . . . .
C6 N5 C16 C17 -123.9(5) no . . . .
C6 N5 C16 C18 -5.0(7) no . . . .
C6 N5 C16 C19 113.6(5) no . . . .
C16 N5 C6 C5 -178.3(4) no . . . .
Ru1 N6 C26 N7 0.8(5) no . . . .
Ru1 N6 C26 C27 -179.0(3) no . . . .
Ru1 N6 C30 N9 -0.8(5) no . . . .
Ru1 N6 C30 C29 179.0(3) no . . . .
C26 N6 C30 N9 179.5(4) no . . . .
C26 N6 C30 C29 -0.7(7) no . . . .
C30 N6 C26 N7 -179.5(4) no . . . .
C30 N6 C26 C27 0.7(7) no . . . .
C20 N7 C22 C23 -0.8(5) no . . . .
C22 N7 C20 Ru1 -177.3(3) no . . . .
C22 N7 C20 N8 0.9(5) no . . . .
C20 N7 C26 N6 -1.4(6) no . . . .
C20 N7 C26 C27 178.4(4) no . . . .
C26 N7 C20 Ru1 1.3(5) no . . . .
C26 N7 C20 N8 179.6(4) no . . . .
C22 N7 C26 N6 177.0(4) no . . . .
C22 N7 C26 C27 -3.2(7) no . . . .
C26 N7 C22 C23 -179.3(4) no . . . .
C20 N8 C23 C22 0.3(5) no . . . .
C23 N8 C20 Ru1 176.2(5) no . . . .
C23 N8 C20 N7 -0.7(5) no . . . .
C20 N8 C31 C32 61.0(6) no . . . .
C20 N8 C31 C33 -60.4(6) no . . . .
C20 N8 C31 C34 -179.8(4) no . . . .
C31 N8 C20 Ru1 -8.2(9) no . . . .
C31 N8 C20 N7 174.8(4) no . . . .
C23 N8 C31 C32 -123.9(4) no . . . .
C23 N8 C31 C33 114.7(5) no . . . .
C23 N8 C31 C34 -4.7(6) no . . . .
C31 N8 C23 C22 -175.6(4) no . . . .
C21 N9 C24 C25 0.1(6) no . . . .
C24 N9 C21 Ru1 179.4(4) no . . . .
C24 N9 C21 N10 -0.1(5) no . . . .
C21 N9 C30 N6 0.6(6) no . . . .
C21 N9 C30 C29 -179.2(4) no . . . .
C30 N9 C21 Ru1 -0.2(5) no . . . .
C30 N9 C21 N10 -179.7(4) no . . . .
C24 N9 C30 N6 -178.9(4) no . . . .
C24 N9 C30 C29 1.3(8) no . . . .
C30 N9 C24 C25 179.6(4) no . . . .
C21 N10 C25 C24 -0.0(6) no . . . .
C25 N10 C21 Ru1 -179.0(5) no . . . .
C25 N10 C21 N9 0.1(5) no . . . .
C21 N10 C35 C36 -63.1(6) no . . . .
C21 N10 C35 C37 178.6(4) no . . . .
C21 N10 C35 C38 58.8(6) no . . . .
C35 N10 C21 Ru1 -1.2(9) no . . . .
C35 N10 C21 N9 177.9(4) no . . . .
C25 N10 C35 C36 114.4(5) no . . . .
C25 N10 C35 C37 -3.8(6) no . . . .
C25 N10 C35 C38 -123.6(5) no . . . .
C35 N10 C25 C24 -177.9(4) no . . . .
Ru2 N11 C45 N12 0.3(6) no . . . .
Ru2 N11 C45 C46 -178.7(3) no . . . .
Ru2 N11 C49 N14 -1.5(5) no . . . .
Ru2 N11 C49 C48 177.6(3) no . . . .
C45 N11 C49 N14 -179.2(4) no . . . .
C45 N11 C49 C48 -0.1(7) no . . . .
C49 N11 C45 N12 177.9(4) no . . . .
C49 N11 C45 C46 -1.0(7) no . . . .
C39 N12 C41 C42 0.7(6) no . . . .
C41 N12 C39 Ru2 179.1(4) no . . . .
C41 N12 C39 N13 -0.9(5) no . . . .
C39 N12 C45 N11 -0.8(6) no . . . .
C39 N12 C45 C46 178.1(4) no . . . .
C45 N12 C39 Ru2 0.9(6) no . . . .
C45 N12 C39 N13 -179.0(4) no . . . .
C41 N12 C45 N11 -178.7(5) no . . . .
C41 N12 C45 C46 0.3(8) no . . . .
C45 N12 C41 C42 178.7(4) no . . . .
C39 N13 C42 C41 -0.4(6) no . . . .
C42 N13 C39 Ru2 -179.2(6) no . . . .
C42 N13 C39 N12 0.7(5) no . . . .
C39 N13 C50 C51 60.7(6) no . . . .
C39 N13 C50 C52 -179.9(4) no . . . .
C39 N13 C50 C53 -61.3(6) no . . . .
C50 N13 C39 Ru2 1.4(10) no . . . .
C50 N13 C39 N12 -178.6(4) no . . . .
C42 N13 C50 C51 -118.6(4) no . . . .
C42 N13 C50 C52 0.7(6) no . . . .
C42 N13 C50 C53 119.3(5) no . . . .
C50 N13 C42 C41 179.1(4) no . . . .
C40 N14 C43 C44 -0.7(6) no . . . .
C43 N14 C40 Ru2 -176.8(4) no . . . .
C43 N14 C40 N15 1.1(5) no . . . .
C40 N14 C49 N11 1.1(6) no . . . .
C40 N14 C49 C48 -178.0(4) no . . . .
C49 N14 C40 Ru2 -0.2(6) no . . . .
C49 N14 C40 N15 177.6(4) no . . . .
C43 N14 C49 N11 177.1(4) no . . . .
C43 N14 C49 C48 -2.0(8) no . . . .
C49 N14 C43 C44 -176.9(4) no . . . .
C40 N15 C44 C43 0.8(6) no . . . .
C44 N15 C40 Ru2 175.2(5) no . . . .
C44 N15 C40 N14 -1.1(5) no . . . .
C40 N15 C54 C55 -57.2(6) no . . . .
C40 N15 C54 C56 -175.9(4) no . . . .
C40 N15 C54 C57 65.4(6) no . . . .
C54 N15 C40 Ru2 -3.7(9) no . . . .
C54 N15 C40 N14 179.9(4) no . . . .
C44 N15 C54 C55 124.0(5) no . . . .
C44 N15 C54 C56 5.2(6) no . . . .
C44 N15 C54 C57 -113.5(5) no . . . .
C54 N15 C44 C43 179.8(4) no . . . .
Ru2 N16 C64 N17 -1.8(5) no . . . .
Ru2 N16 C64 C65 175.6(3) no . . . .
Ru2 N16 C68 N19 1.0(5) no . . . .
Ru2 N16 C68 C67 -176.8(3) no . . . .
C64 N16 C68 N19 179.7(4) no . . . .
C64 N16 C68 C67 1.9(6) no . . . .
C68 N16 C64 N17 179.6(4) no . . . .
C68 N16 C64 C65 -3.1(6) no . . . .
C58 N17 C60 C61 0.7(5) no . . . .
C60 N17 C58 Ru2 179.2(3) no . . . .
C60 N17 C58 N18 -0.7(5) no . . . .
C58 N17 C64 N16 2.7(6) no . . . .
C58 N17 C64 C65 -174.5(4) no . . . .
C64 N17 C58 Ru2 -2.4(5) no . . . .
C64 N17 C58 N18 177.8(4) no . . . .
C60 N17 C64 N16 -179.0(4) no . . . .
C60 N17 C64 C65 3.7(7) no . . . .
C64 N17 C60 C61 -177.6(4) no . . . .
C58 N18 C61 C60 -0.0(5) no . . . .
C61 N18 C58 Ru2 -179.3(5) no . . . .
C61 N18 C58 N17 0.4(5) no . . . .
C58 N18 C69 C70 61.4(6) no . . . .
C58 N18 C69 C71 179.0(4) no . . . .
C58 N18 C69 C72 -61.4(5) no . . . .
C69 N18 C58 Ru2 4.4(9) no . . . .
C69 N18 C58 N17 -175.9(4) no . . . .
C61 N18 C69 C70 -114.5(5) no . . . .
C61 N18 C69 C71 3.2(6) no . . . .
C61 N18 C69 C72 122.7(5) no . . . .
C69 N18 C61 C60 176.5(4) no . . . .
C59 N19 C62 C63 -0.1(5) no . . . .
C62 N19 C59 Ru2 178.6(3) no . . . .
C62 N19 C59 N20 -0.0(5) no . . . .
C59 N19 C68 N16 -0.4(6) no . . . .
C59 N19 C68 C67 177.3(4) no . . . .
C68 N19 C59 Ru2 -0.3(5) no . . . .
C68 N19 C59 N20 -178.9(4) no . . . .
C62 N19 C68 N16 -179.0(4) no . . . .
C62 N19 C68 C67 -1.3(7) no . . . .
C68 N19 C62 C63 178.7(4) no . . . .
C59 N20 C63 C62 -0.2(5) no . . . .
C63 N20 C59 Ru2 -177.5(5) no . . . .
C63 N20 C59 N19 0.1(5) no . . . .
C59 N20 C73 C74 -62.6(6) no . . . .
C59 N20 C73 C75 179.8(4) no . . . .
C59 N20 C73 C76 60.4(6) no . . . .
C73 N20 C59 Ru2 5.7(9) no . . . .
C73 N20 C59 N19 -176.7(4) no . . . .
C63 N20 C73 C74 120.9(5) no . . . .
C63 N20 C73 C75 3.3(6) no . . . .
C63 N20 C73 C76 -116.1(5) no . . . .
C73 N20 C63 C62 176.8(4) no . . . .
N2 C3 C4 N3 0.5(6) no . . . .
N4 C5 C6 N5 0.8(6) no . . . .
N1 C7 C8 C9 0.7(8) no . . . .
N2 C7 C8 C9 176.3(5) no . . . .
C7 C8 C9 C10 0.7(8) no . . . .
C8 C9 C10 C11 -0.6(8) no . . . .
C9 C10 C11 N1 -0.9(8) no . . . .
C9 C10 C11 N4 179.7(5) no . . . .
N7 C22 C23 N8 0.3(5) no . . . .
N9 C24 C25 N10 -0.0(6) no . . . .
N6 C26 C27 C28 -0.6(8) no . . . .
N7 C26 C27 C28 179.7(4) no . . . .
C26 C27 C28 C29 0.3(8) no . . . .
C27 C28 C29 C30 -0.3(8) no . . . .
C28 C29 C30 N6 0.5(8) no . . . .
C28 C29 C30 N9 -179.7(5) no . . . .
N12 C41 C42 N13 -0.2(6) no . . . .
N14 C43 C44 N15 -0.0(6) no . . . .
N11 C45 C46 C47 1.7(8) no . . . .
N12 C45 C46 C47 -177.1(4) no . . . .
C45 C46 C47 C48 -1.4(8) no . . . .
C46 C47 C48 C49 0.4(8) no . . . .
C47 C48 C49 N11 0.3(8) no . . . .
C47 C48 C49 N14 179.3(5) no . . . .
N17 C60 C61 N18 -0.4(5) no . . . .
N19 C62 C63 N20 0.1(5) no . . . .
N16 C64 C65 C66 2.7(7) no . . . .
N17 C64 C65 C66 179.7(4) no . . . .
C64 C65 C66 C67 -1.1(7) no . . . .
C65 C66 C67 C68 0.0(7) no . . . .
C66 C67 C68 N16 -0.4(7) no . . . .
C66 C67 C68 N19 -177.9(4) 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
N1 C9 2.755(6) no . .
N1 C32 3.422(8) no . .
N1 C36 3.570(7) no . .
N1 C38 3.394(7) no . .
N2 C11 3.513(6) no . .
N2 C33 3.437(8) no . .
N2 C38 3.437(8) no . .
N3 C7 3.487(6) no . .
N4 C7 3.514(6) no . .
N4 C32 3.479(8) no . .
N4 C36 3.357(7) no . .
N5 C11 3.484(6) no . .
N6 C13 3.441(7) no . .
N6 C14 3.578(7) no . .
N6 C17 3.456(7) no . .
N6 C19 3.529(7) no . .
N6 C22 3.595(7) no . .
N6 C24 3.594(8) no . .
N6 C28 2.756(7) no . .
N7 C13 3.507(7) no . .
N7 C17 3.412(7) no . .
N7 C30 3.520(7) no . .
N8 C26 3.491(7) no . .
N9 C14 3.350(7) no . .
N9 C19 3.380(7) no . .
N9 C26 3.499(7) no . .
N10 C30 3.493(6) no . .
N11 C41 3.587(6) no . .
N11 C47 2.745(7) no . .
N11 C70 3.570(7) no . .
N11 C72 3.407(7) no . .
N11 C74 3.421(8) no . .
N11 C76 3.552(8) no . .
N12 C49 3.519(6) no . .
N12 C72 3.434(7) no . .
N12 C76 3.404(8) no . .
N13 C45 3.486(6) no . .
N14 C45 3.508(6) no . .
N14 C70 3.325(7) no . .
N14 C74 3.449(8) no . .
N15 C49 3.476(7) no . .
N16 C51 3.557(6) no . .
N16 C53 3.535(7) no . .
N16 C55 3.409(6) no . .
N16 C57 3.542(7) no . .
N16 C60 3.585(7) no . .
N16 C66 2.758(7) no . .
N17 C53 3.422(7) no . .
N17 C57 3.388(6) no . .
N17 C68 3.508(6) no . .
N18 C64 3.488(6) no . .
N19 C51 3.497(6) no . .
N19 C55 3.387(6) no . .
N19 C64 3.515(7) no . .
N20 C68 3.481(7) no . .
C1 C13 3.077(7) no . .
C1 C14 3.060(8) no . .
C2 C17 3.074(7) no . .
C2 C19 3.088(8) no . .
C3 C8 3.040(7) no . .
C4 C7 3.527(7) no . .
C4 C13 3.543(7) no . .
C4 C14 3.500(8) no . .
C4 C15 2.804(8) no . .
C5 C10 3.038(7) no . .
C6 C11 3.525(7) no . .
C6 C17 3.576(7) no . .
C6 C18 2.797(8) no . .
C6 C19 3.490(8) no . .
C7 C10 2.735(7) no . .
C7 C33 3.422(8) no . .
C7 C38 3.286(8) no . .
C8 C11 2.720(7) no . .
C11 C32 3.313(8) no . .
C11 C36 3.331(8) no . .
C13 C26 3.313(7) no . .
C14 C30 3.362(8) no . .
C17 C26 3.305(7) no . .
C19 C30 3.351(7) no . .
C20 C32 3.126(8) no . .
C20 C33 3.090(8) no . .
C21 C36 3.093(7) no . .
C21 C38 3.066(7) no . .
C22 C27 3.035(9) no . .
C23 C26 3.526(9) no . .
C23 C32 3.595(8) no . .
C23 C33 3.503(8) no . .
C23 C34 2.809(9) no . .
C24 C29 3.047(8) no . .
C25 C30 3.538(8) no . .
C25 C36 3.504(9) no . .
C25 C37 2.805(8) no . .
C25 C38 3.571(9) no . .
C26 C29 2.721(9) no . .
C27 C30 2.720(8) no . .
C39 C51 3.088(7) no . .
C39 C53 3.111(8) no . .
C40 C55 3.038(7) no . .
C40 C57 3.102(8) no . .
C41 C46 3.023(7) no . .
C42 C45 3.540(7) no . .
C42 C51 3.534(7) no . .
C42 C52 2.783(8) no . .
C42 C53 3.556(9) no . .
C43 C48 3.037(8) no . .
C44 C49 3.527(7) no . .
C44 C55 3.572(7) no . .
C44 C56 2.806(8) no . .
C44 C57 3.496(8) no . .
C45 C48 2.741(7) no . .
C45 C72 3.259(8) no . .
C45 C76 3.371(8) no . .
C46 C49 2.734(7) no . .
C49 C70 3.327(8) no . .
C49 C74 3.307(8) no . .
C51 C68 3.417(7) no . .
C53 C64 3.363(7) no . .
C55 C68 3.249(7) no . .
C57 C64 3.318(7) no . .
C58 C70 3.062(7) no . .
C58 C72 3.091(7) no . .
C59 C74 3.091(9) no . .
C59 C76 3.067(9) no . .
C60 C65 3.021(7) no . .
C61 C64 3.529(7) no . .
C61 C70 3.500(8) no . .
C61 C71 2.810(8) no . .
C61 C72 3.578(8) no . .
C62 C67 3.053(9) no . .
C63 C68 3.531(8) no . .
C63 C74 3.561(8) no . .
C63 C75 2.821(9) no . .
C63 C76 3.520(8) no . .
C64 C67 2.731(7) no . .
C65 C68 2.714(8) no . .
F1 C52 3.572(8) no . 2_556
F1 C53 3.484(7) no . 2_556
F2 C37 3.049(8) no . .
F2 C63 3.563(8) no . 2_656
F2 C75 3.266(7) no . 2_656
F3 C9 3.409(6) no . 2_656
F3 C10 3.142(6) no . 2_656
F3 C75 3.367(8) no . 2_656
F4 C9 3.197(7) no . 2_656
F4 C38 3.461(7) no . 2_656
F4 C62 3.456(6) no . .
F4 C67 3.309(6) no . .
F5 C24 3.492(8) no . 2_556
F5 C67 3.598(7) no . .
F6 C37 3.244(8) no . .
F6 C62 3.543(6) no . .
F6 C67 3.356(6) no . .
F7 C5 3.194(7) no . 2_666
F7 C10 3.564(6) no . 2_666
F7 C81 3.282(9) no . 2_666
F8 C18 3.038(6) no . .
F8 C19 3.389(7) no . 2_566
F8 C42 3.539(6) no . 2_566
F8 C52 3.246(7) no . 2_566
F9 C18 3.276(6) no . .
F9 C41 3.469(7) no . .
F9 C46 3.431(7) no . .
F9 C81 3.588(9) no . .
F10 C17 3.520(7) no . 2_566
F10 C19 3.589(6) no . 2_566
F10 C28 3.504(7) no . 2_566
F10 C41 3.379(6) no . .
F10 C46 3.246(6) no . .
F11 C10 3.258(6) no . 2_666
F11 C32 3.367(7) no . 2_666
F12 C10 3.331(6) no . 2_666
F12 C28 3.562(7) no . 2_566
F12 C29 3.201(7) no . 2_566
F12 C52 3.413(6) no . 2_566
F13 C13 3.440(7) no . 2_556
F13 C14 3.398(6) no . 2_556
F13 C77 3.132(10) no . 2_655
F14 C8 3.309(6) no . 2_656
F14 C9 3.584(6) no . 2_656
F14 C14 3.588(7) no . 2_556
F14 C29 3.327(7) no . 2_556
F15 C14 3.432(7) no . 2_556
F15 C15 3.470(7) no . 1_554
F15 C65 3.325(6) no . .
F15 C66 3.458(7) no . .
F16 C3 3.272(6) no . 2_656
F16 C8 3.286(6) no . 2_656
F16 C55 3.240(7) no . .
F16 C57 3.511(6) no . .
F17 C4 3.391(6) no . 1_554
F17 C15 3.239(7) no . 1_554
F17 C56 3.126(6) no . 2_655
F18 C8 3.504(7) no . 2_656
F18 C56 3.323(6) no . 2_655
F19 C23 3.380(7) no . 2_666
F19 C34 3.412(7) no . 2_666
F19 C70 3.427(6) no . 2_665
F19 C71 3.189(7) no . 1_655
F20 C27 3.327(7) no . 1_654
F20 C47 3.500(8) no . 2_665
F20 C72 3.495(7) no . 2_665
F21 C27 3.528(8) no . 1_654
F21 C71 3.233(8) no . 1_655
F22 C43 3.397(7) no . .
F23 C43 3.235(10) no . .
F23 C84 3.513(12) no . .
F24 F24 3.349(7) no . 2_665
F24 C34 3.386(10) no . 2_666
O1 C60 3.300(9) no . 1_655
C3 F16 3.272(6) no . 2_656
C4 F17 3.391(6) no . 1_556
C5 F7 3.194(7) no . 2_666
C6 C81 3.558(10) no . 2_666
C8 F14 3.309(6) no . 2_656
C8 F16 3.286(6) no . 2_656
C8 F18 3.504(7) no . 2_656
C9 F3 3.409(6) no . 2_656
C9 F4 3.197(7) no . 2_656
C9 F14 3.584(6) no . 2_656
C10 F3 3.142(6) no . 2_656
C10 F7 3.564(6) no . 2_666
C10 F11 3.258(6) no . 2_666
C10 F12 3.331(6) no . 2_666
C13 F13 3.440(7) no . 2_556
C14 F13 3.398(6) no . 2_556
C14 F14 3.588(7) no . 2_556
C14 F15 3.432(7) no . 2_556
C15 F15 3.470(7) no . 1_556
C15 F17 3.239(7) no . 1_556
C17 F10 3.520(7) no . 2_566
C18 F8 3.038(6) no . .
C18 F9 3.276(6) no . .
C19 F8 3.389(7) no . 2_566
C19 F10 3.589(6) no . 2_566
C23 F19 3.380(7) no . 2_666
C24 F5 3.492(8) no . 2_556
C27 F20 3.327(7) no . 1_456
C27 F21 3.528(8) no . 1_456
C28 F10 3.504(7) no . 2_566
C28 F12 3.562(7) no . 2_566
C29 F12 3.201(7) no . 2_566
C29 F14 3.327(7) no . 2_556
C32 F11 3.367(7) no . 2_666
C34 F19 3.412(7) no . 2_666
C34 F24 3.386(10) no . 2_666
C37 F2 3.049(8) no . .
C37 F6 3.244(8) no . .
C38 F4 3.461(7) no . 2_656
C41 F9 3.469(7) no . .
C41 F10 3.379(6) no . .
C42 F8 3.539(6) no . 2_566
C43 F22 3.397(7) no . .
C43 F23 3.235(10) no . .
C44 C77 3.554(10) no . .
C44 C78 3.526(11) no . .
C46 F9 3.431(7) no . .
C46 F10 3.246(6) no . .
C47 F20 3.500(8) no . 2_665
C52 F1 3.572(8) no . 2_556
C52 F8 3.246(7) no . 2_566
C52 F12 3.413(6) no . 2_566
C53 F1 3.484(7) no . 2_556
C55 F16 3.240(7) no . .
C56 F17 3.126(6) no . 2_655
C56 F18 3.323(6) no . 2_655
C57 F16 3.511(6) no . .
C60 O1 3.300(9) no . 1_455
C60 C77 3.467(11) no . 1_455
C61 C84 3.524(10) no . 1_455
C62 F4 3.456(6) no . .
C62 F6 3.543(6) no . .
C63 F2 3.563(8) no . 2_656
C65 F15 3.325(6) no . .
C66 F15 3.458(7) no . .
C67 F4 3.309(6) no . .
C67 F5 3.598(7) no . .
C67 F6 3.356(6) no . .
C70 F19 3.427(6) no . 2_665
C71 F19 3.189(7) no . 1_455
C71 F21 3.233(8) no . 1_455
C72 F20 3.495(7) no . 2_665
C75 F2 3.266(7) no . 2_656
C75 F3 3.367(8) no . 2_656
C77 F13 3.132(10) no . 2_655
C77 C44 3.554(10) no . .
C77 C60 3.467(11) no . 1_655
C78 C44 3.526(11) no . .
C81 F7 3.282(9) no . 2_666
C81 F9 3.588(9) no . .
C81 C6 3.558(10) no . 2_666
C84 F23 3.513(12) no . .
C84 C61 3.524(10) no . 1_655
Ru1 H13C 3.2577 no . .
Ru1 H14B 3.2751 no . .
Ru1 H17A 3.2226 no . .
Ru1 H19C 3.2841 no . .
Ru1 H32B 3.2748 no . .
Ru1 H33C 3.3563 no . .
Ru1 H36A 3.3115 no . .
Ru1 H38B 3.1911 no . .
Ru2 H51B 3.3216 no . .
Ru2 H53A 3.3323 no . .
Ru2 H55A 3.1736 no . .
Ru2 H57A 3.3070 no . .
Ru2 H70A 3.2763 no . .
Ru2 H72A 3.2339 no . .
Ru2 H74A 3.2284 no . .
Ru2 H76B 3.2732 no . .
O1 H77A 2.6940 no . .
O1 H77B 2.6933 no . .
O1 H77C 3.3280 no . .
O1 H80A 2.5150 no . .
O1 H80B 2.6211 no . .
O1 H80C 3.1908 no . .
O2 H81A 2.6813 no . .
O2 H81B 2.5693 no . .
O2 H81C 3.1979 no . .
O2 H84A 2.5215 no . .
O2 H84B 2.6892 no . .
O2 H84C 3.1779 no . .
N1 H8 3.2377 no . .
N1 H10 3.2451 no . .
N1 H32B 2.5298 no . .
N1 H33C 2.8276 no . .
N1 H36A 2.7515 no . .
N1 H38B 2.5514 no . .
N2 H4 3.0948 no . .
N2 H8 2.7010 no . .
N2 H33C 2.4818 no . .
N2 H38B 2.5136 no . .
N3 H3 3.1335 no . .
N3 H13A 2.6927 no . .
N3 H13B 3.2847 no . .
N3 H13C 2.5495 no . .
N3 H14A 2.6681 no . .
N3 H14B 2.5678 no . .
N3 H14C 3.2864 no . .
N3 H15A 2.6938 no . .
N3 H15B 2.6951 no . .
N3 H15C 3.3360 no . .
N3 H33C 3.5489 no . .
N4 H6 3.0957 no . .
N4 H10 2.7050 no . .
N4 H32B 2.5629 no . .
N4 H36A 2.4071 no . .
N5 H5 3.1444 no . .
N5 H17A 2.5363 no . .
N5 H17B 3.2875 no . .
N5 H17C 2.7280 no . .
N5 H18A 2.7130 no . .
N5 H18B 2.6365 no . .
N5 H18C 3.3246 no . .
N5 H19A 2.6391 no . .
N5 H19B 3.2881 no . .
N5 H19C 2.5902 no . .
N5 H36A 3.4674 no . .
N6 H13C 2.5947 no . .
N6 H14B 2.7628 no . .
N6 H17A 2.6462 no . .
N6 H19C 2.6789 no . .
N6 H27 3.2515 no . .
N6 H29 3.2430 no . .
N7 H13C 2.5710 no . .
N7 H17A 2.4786 no . .
N7 H23 3.0788 no . .
N7 H27 2.7142 no . .
N8 H17A 3.5760 no . .
N8 H22 3.1394 no . .
N8 H32A 2.7122 no . .
N8 H32B 2.5991 no . .
N8 H32C 3.3164 no . .
N8 H33A 2.6712 no . .
N8 H33B 3.2982 no . .
N8 H33C 2.5775 no . .
N8 H34A 2.6890 no . .
N8 H34B 2.7108 no . .
N8 H34C 3.3481 no . .
N9 H14B 2.4075 no . .
N9 H19C 2.4389 no . .
N9 H25 3.1045 no . .
N9 H29 2.6969 no . .
N10 H14B 3.4325 no . .
N10 H19C 3.5377 no . .
N10 H24 3.1283 no . .
N10 H36A 2.5879 no . .
N10 H36B 2.6617 no . .
N10 H36C 3.2938 no . .
N10 H37A 2.6912 no . .
N10 H37B 2.6826 no . .
N10 H37C 3.3330 no . .
N10 H38A 2.7152 no . .
N10 H38B 2.5439 no . .
N10 H38C 3.2863 no . .
N11 H46 3.2477 no . .
N11 H48 3.2596 no . .
N11 H70A 2.7754 no . .
N11 H72A 2.5736 no . .
N11 H74A 2.6113 no . .
N11 H76B 2.7538 no . .
N12 H42 3.1046 no . .
N12 H46 2.7010 no . .
N12 H72A 2.5021 no . .
N12 H76B 2.4602 no . .
N13 H41 3.1375 no . .
N13 H51A 2.6589 no . .
N13 H51B 2.5945 no . .
N13 H51C 3.2983 no . .
N13 H52A 2.6758 no . .
N13 H52B 2.7049 no . .
N13 H52C 3.3390 no . .
N13 H53A 2.6106 no . .
N13 H53B 2.6822 no . .
N13 H53C 3.3112 no . .
N13 H76B 3.5099 no . .
N14 H44 3.0959 no . .
N14 H48 2.7108 no . .
N14 H70A 2.3843 no . .
N14 H74A 2.5149 no . .
N15 H43 3.1369 no . .
N15 H55A 2.4997 no . .
N15 H55B 2.7628 no . .
N15 H55C 3.2784 no . .
N15 H56A 2.6827 no . .
N15 H56B 2.6831 no . .
N15 H56C 3.3323 no . .
N15 H57A 2.5541 no . .
N15 H57B 3.2935 no . .
N15 H57C 2.6996 no . .
N15 H70A 3.3570 no . .
N16 H51B 2.6946 no . .
N16 H53A 2.6659 no . .
N16 H55A 2.6371 no . .
N16 H55C 3.5384 no . .
N16 H57A 2.7525 no . .
N16 H65 3.2329 no . .
N16 H67 3.2525 no . .
N17 H53A 2.4861 no . .
N17 H57A 2.4400 no . .
N17 H61 3.0936 no . .
N17 H65 2.6942 no . .
N18 H57A 3.4700 no . .
N18 H60 3.1480 no . .
N18 H70A 2.5450 no . .
N18 H70B 3.2797 no . .
N18 H70C 2.6672 no . .
N18 H71A 2.6731 no . .
N18 H71B 2.6922 no . .
N18 H71C 3.3314 no . .
N18 H72A 2.5397 no . .
N18 H72B 2.7243 no . .
N18 H72C 3.2877 no . .
N19 H51B 2.5560 no . .
N19 H55A 2.4723 no . .
N19 H63 3.0899 no . .
N19 H67 2.7086 no . .
N20 H55A 3.5317 no . .
N20 H62 3.1338 no . .
N20 H74A 2.5354 no . .
N20 H74B 2.7405 no . .
N20 H74C 3.2925 no . .
N20 H75A 2.6651 no . .
N20 H75B 2.7459 no . .
N20 H75C 3.3482 no . .
N20 H76A 2.6923 no . .
N20 H76B 2.5630 no . .
N20 H76C 3.2945 no . .
C1 H3 3.2225 no . .
C1 H4 3.1858 no . .
C1 H13A 3.4217 no . .
C1 H13C 2.7213 no . .
C1 H14A 3.3629 no . .
C1 H14B 2.7214 no . .
C1 H33C 2.8049 no . .
C1 H38B 2.8169 no . .
C2 H5 3.2320 no . .
C2 H6 3.1921 no . .
C2 H17A 2.6910 no . .
C2 H17C 3.4493 no . .
C2 H19A 3.3583 no . .
C2 H19C 2.7761 no . .
C2 H32B 2.9264 no . .
C2 H36A 2.7417 no . .
C3 H8 2.8104 no . .
C3 H33C 3.1809 no . .
C3 H38B 3.3277 no . .
C4 H13A 3.5081 no . .
C4 H14A 3.4191 no . .
C4 H15A 2.7199 no . .
C4 H15B 2.6876 no . .
C5 H10 2.8068 no . .
C5 H32B 3.4185 no . .
C5 H36A 3.0899 no . .
C6 H17C 3.5795 no . .
C6 H18A 2.7278 no . .
C6 H18B 2.6527 no . .
C6 H19A 3.3778 no . .
C7 H3 2.8195 no . .
C7 H9 3.2282 no . .
C7 H32B 3.2590 no . .
C7 H33B 3.5466 no . .
C7 H33C 2.5478 no . .
C7 H38B 2.4178 no . .
C7 H38C 3.3644 no . .
C8 H3 2.9274 no . .
C8 H10 3.2659 no . .
C8 H33C 3.3201 no . .
C8 H38B 3.1129 no . .
C8 H38C 3.4399 no . .
C10 H5 2.9280 no . .
C10 H8 3.2630 no . .
C10 H32B 3.1014 no . .
C10 H36A 3.1711 no . .
C10 H36C 3.5746 no . .
C11 H5 2.8347 no . .
C11 H9 3.2282 no . .
C11 H32B 2.3899 no . .
C11 H32C 3.5033 no . .
C11 H36A 2.4562 no . .
C11 H36C 3.4523 no . .
C11 H38B 3.3237 no . .
C12 H4 2.7915 no . .
C13 H14A 3.3936 no . .
C13 H14B 2.8047 no . .
C13 H14C 2.7335 no . .
C13 H15A 2.6423 no . .
C13 H15B 3.3294 no . .
C13 H15C 2.6758 no . .
C14 H13A 3.3917 no . .
C14 H13B 2.7149 no . .
C14 H13C 2.8249 no . .
C14 H15A 3.3323 no . .
C14 H15B 2.6447 no . .
C14 H15C 2.6817 no . .
C15 H4 2.5205 no . .
C15 H13A 2.5927 no . .
C15 H13B 2.7306 no . .
C15 H13C 3.3242 no . .
C15 H14A 2.6176 no . .
C15 H14B 3.3298 no . .
C15 H14C 2.7120 no . .
C16 H6 2.8056 no . .
C17 H18A 3.3224 no . .
C17 H18B 2.6843 no . .
C17 H18C 2.6323 no . .
C17 H19A 3.3663 no . .
C17 H19B 2.7174 no . .
C17 H19C 2.7499 no . .
C18 H6 2.5155 no . .
C18 H17A 3.3136 no . .
C18 H17B 2.7593 no . .
C18 H17C 2.5641 no . .
C18 H19A 2.6280 no . .
C18 H19B 2.6854 no . .
C18 H19C 3.3221 no . .
C19 H17A 2.8184 no . .
C19 H17B 2.6566 no . .
C19 H17C 3.3583 no . .
C19 H18A 2.6028 no . .
C19 H18B 3.3184 no . .
C19 H18C 2.7165 no . .
C20 H13C 2.9039 no . .
C20 H17A 2.7936 no . .
C20 H22 3.2182 no . .
C20 H23 3.1863 no . .
C20 H32A 3.4384 no . .
C20 H32B 2.7962 no . .
C20 H33A 3.3784 no . .
C20 H33C 2.7575 no . .
C21 H14B 2.6864 no . .
C21 H19C 2.7662 no . .
C21 H24 3.2102 no . .
C21 H25 3.1906 no . .
C21 H36A 2.7720 no . .
C21 H36B 3.3842 no . .
C21 H38A 3.4222 no . .
C21 H38B 2.6937 no . .
C22 H13C 3.4011 no . .
C22 H17A 3.2103 no . .
C22 H27 2.8084 no . .
C23 H32A 3.5667 no . .
C23 H33A 3.4127 no . .
C23 H34A 2.6557 no . .
C23 H34B 2.7528 no . .
C24 H14B 3.1331 no . .
C24 H19C 3.1741 no . .
C24 H29 2.8218 no . .
C25 H36B 3.4066 no . .
C25 H37A 2.6857 no . .
C25 H37B 2.7166 no . .
C25 H38A 3.5640 no . .
C26 H13B 3.4301 no . .
C26 H13C 2.4242 no . .
C26 H17A 2.4586 no . .
C26 H17B 3.3517 no . .
C26 H19C 3.5151 no . .
C26 H22 2.8147 no . .
C26 H28 3.2189 no . .
C27 H13B 3.5225 no . .
C27 H13C 3.1166 no . .
C27 H17A 3.2238 no . .
C27 H17B 3.5101 no . .
C27 H22 2.9123 no . .
C27 H29 3.2593 no . .
C29 H14B 3.2613 no . .
C29 H19C 3.1956 no . .
C29 H24 2.9355 no . .
C29 H27 3.2611 no . .
C30 H13C 3.3571 no . .
C30 H14B 2.5049 no . .
C30 H14C 3.4510 no . .
C30 H17A 3.4694 no . .
C30 H19B 3.5034 no . .
C30 H19C 2.4515 no . .
C30 H24 2.8294 no . .
C30 H28 3.2188 no . .
C31 H23 2.8014 no . .
C32 H33A 3.3550 no . .
C32 H33B 2.6741 no . .
C32 H33C 2.7530 no . .
C32 H34A 3.3212 no . .
C32 H34B 2.6367 no . .
C32 H34C 2.6673 no . .
C33 H32A 3.3542 no . .
C33 H32B 2.7578 no . .
C33 H32C 2.6711 no . .
C33 H34A 2.6666 no . .
C33 H34B 3.3301 no . .
C33 H34C 2.6705 no . .
C34 H23 2.5206 no . .
C34 H32A 2.6017 no . .
C34 H32B 3.3196 no . .
C34 H32C 2.7025 no . .
C34 H33A 2.6261 no . .
C34 H33B 2.7093 no . .
C34 H33C 3.3298 no . .
C35 H25 2.8073 no . .
C36 H37A 2.6405 no . .
C36 H37B 3.3343 no . .
C36 H37C 2.6880 no . .
C36 H38A 3.3703 no . .
C36 H38B 2.8088 no . .
C36 H38C 2.6687 no . .
C37 H25 2.5276 no . .
C37 H36A 3.3326 no . .
C37 H36B 2.6266 no . .
C37 H36C 2.7046 no . .
C37 H38A 2.5918 no . .
C37 H38B 3.3271 no . .
C37 H38C 2.7523 no . .
C38 H36A 2.7663 no . .
C38 H36B 3.3722 no . .
C38 H36C 2.7134 no . .
C38 H37A 3.3318 no . .
C38 H37B 2.6682 no . .
C38 H37C 2.6748 no . .
C39 H41 3.2184 no . .
C39 H42 3.2003 no . .
C39 H51A 3.3572 no . .
C39 H51B 2.7759 no . .
C39 H53A 2.8024 no . .
C39 H53B 3.3915 no . .
C39 H72A 2.8468 no . .
C39 H76B 2.7581 no . .
C40 H43 3.2248 no . .
C40 H44 3.1874 no . .
C40 H55A 2.6207 no . .
C40 H55B 3.4598 no . .
C40 H57A 2.7509 no . .
C40 H57C 3.4573 no . .
C40 H70A 2.6674 no . .
C40 H74A 2.8193 no . .
C41 H46 2.8020 no . .
C41 H72A 3.2746 no . .
C41 H76B 3.1990 no . .
C42 H51A 3.4512 no . .
C42 H52A 2.6536 no . .
C42 H52B 2.6962 no . .
C42 H53B 3.4840 no . .
C43 H48 2.8146 no . .
C43 H70A 3.0424 no . .
C43 H74A 3.3586 no . .
C44 H56A 2.7321 no . .
C44 H56B 2.6690 no . .
C44 H57C 3.4247 no . .
C44 H70A 3.5561 no . .
C45 H41 2.8091 no . .
C45 H47 3.2273 no . .
C45 H72A 2.3875 no . .
C45 H72C 3.3458 no . .
C45 H74A 3.4288 no . .
C45 H76B 2.5218 no . .
C45 H76C 3.4458 no . .
C46 H41 2.8968 no . .
C46 H48 3.2811 no . .
C46 H72A 3.0896 no . .
C46 H72C 3.4250 no . .
C46 H76B 3.3017 no . .
C48 H43 2.9226 no . .
C48 H46 3.2784 no . .
C48 H70A 3.2412 no . .
C48 H70B 3.5328 no . .
C48 H74A 3.2316 no . .
C48 H74C 3.5280 no . .
C49 H43 2.8269 no . .
C49 H47 3.2113 no . .
C49 H70A 2.4897 no . .
C49 H70B 3.3907 no . .
C49 H72A 3.3354 no . .
C49 H74A 2.4576 no . .
C49 H74C 3.3557 no . .
C50 H42 2.8016 no . .
C51 H52A 3.3278 no . .
C51 H52B 2.6395 no . .
C51 H52C 2.6927 no . .
C51 H53A 2.7564 no . .
C51 H53B 3.3659 no . .
C51 H53C 2.7033 no . .
C52 H42 2.4995 no . .
C52 H51A 2.6359 no . .
C52 H51B 3.3286 no . .
C52 H51C 2.6936 no . .
C52 H53A 3.3215 no . .
C52 H53B 2.6175 no . .
C52 H53C 2.6863 no . .
C53 H51A 3.3673 no . .
C53 H51B 2.7540 no . .
C53 H51C 2.7023 no . .
C53 H52A 2.6561 no . .
C53 H52B 3.3231 no . .
C53 H52C 2.6460 no . .
C54 H44 2.8060 no . .
C55 H56A 2.6369 no . .
C55 H56B 3.3216 no . .
C55 H56C 2.6695 no . .
C55 H57A 2.8162 no . .
C55 H57B 2.7048 no . .
C55 H57C 3.3838 no . .
C56 H44 2.5298 no . .
C56 H55A 3.3018 no . .
C56 H55B 2.5346 no . .
C56 H55C 2.7924 no . .
C56 H57A 3.3206 no . .
C56 H57B 2.7369 no . .
C56 H57C 2.5947 no . .
C57 H55A 2.8739 no . .
C57 H55B 3.3741 no . .
C57 H55C 2.6538 no . .
C57 H56A 3.3288 no . .
C57 H56B 2.6413 no . .
C57 H56C 2.6780 no . .
C58 H53A 2.8759 no . .
C58 H57A 2.7338 no . .
C58 H60 3.2120 no . .
C58 H61 3.1921 no . .
C58 H70A 2.7096 no . .
C58 H70C 3.3809 no . .
C58 H72A 2.7198 no . .
C58 H72B 3.4651 no . .
C59 H51B 2.8799 no . .
C59 H55A 2.7467 no . .
C59 H62 3.2201 no . .
C59 H63 3.1793 no . .
C59 H74A 2.7142 no . .
C59 H74B 3.4853 no . .
C59 H76A 3.3922 no . .
C59 H76B 2.7188 no . .
C60 H53A 3.2199 no . .
C60 H57A 3.1529 no . .
C60 H65 2.7872 no . .
C61 H70C 3.4157 no . .
C61 H71A 2.7047 no . .
C61 H71B 2.7000 no . .
C61 H72B 3.5712 no . .
C62 H51B 3.3363 no . .
C62 H55A 3.2488 no . .
C62 H67 2.8269 no . .
C63 H74B 3.5563 no . .
C63 H75A 2.6669 no . .
C63 H75B 2.7709 no . .
C63 H76A 3.4548 no . .
C64 H51B 3.4967 no . .
C64 H53A 2.4407 no . .
C64 H53C 3.5543 no . .
C64 H55A 3.4678 no . .
C64 H57A 2.4752 no . .
C64 H57B 3.3832 no . .
C64 H60 2.8029 no . .
C64 H66 3.2192 no . .
C65 H53A 3.1878 no . .
C65 H57A 3.1508 no . .
C65 H57B 3.4416 no . .
C65 H60 2.9012 no . .
C65 H67 3.2652 no . .
C67 H51B 3.2542 no . .
C67 H55A 3.1952 no . .
C67 H55C 3.2977 no . .
C67 H62 2.9441 no . .
C67 H65 3.2626 no . .
C68 H51B 2.5015 no . .
C68 H51C 3.5965 no . .
C68 H53A 3.4694 no . .
C68 H55A 2.4569 no . .
C68 H55C 3.2157 no . .
C68 H62 2.8450 no . .
C68 H66 3.2334 no . .
C69 H61 2.8251 no . .
C70 H71A 3.3185 no . .
C70 H71B 2.6139 no . .
C70 H71C 2.6868 no . .
C70 H72A 2.8200 no . .
C70 H72B 3.3672 no . .
C70 H72C 2.6724 no . .
C71 H61 2.5402 no . .
C71 H70A 3.3152 no . .
C71 H70B 2.7184 no . .
C71 H70C 2.5853 no . .
C71 H72A 3.3139 no . .
C71 H72B 2.5719 no . .
C71 H72C 2.7478 no . .
C72 H70A 2.7964 no . .
C72 H70B 2.6967 no . .
C72 H70C 3.3687 no . .
C72 H71A 2.6604 no . .
C72 H71B 3.3205 no . .
C72 H71C 2.6561 no . .
C73 H63 2.8100 no . .
C74 H75A 2.6728 no . .
C74 H75B 3.3194 no . .
C74 H75C 2.6212 no . .
C74 H76A 3.3703 no . .
C74 H76B 2.7995 no . .
C74 H76C 2.6884 no . .
C75 H63 2.5365 no . .
C75 H74A 3.3113 no . .
C75 H74B 2.5423 no . .
C75 H74C 2.7536 no . .
C75 H76A 2.6146 no . .
C75 H76B 3.3373 no . .
C75 H76C 2.7338 no . .
C76 H74A 2.8370 no . .
C76 H74B 3.3638 no . .
C76 H74C 2.6572 no . .
C76 H75A 3.3344 no . .
C76 H75B 2.6260 no . .
C76 H75C 2.7308 no . .
C78 H79A 2.6169 no . .
C78 H79B 2.5508 no . .
C79 H78A 2.7078 no . .
C79 H78B 2.4967 no . .
C82 H83A 2.5868 no . .
C82 H83B 2.5581 no . .
C83 H82A 2.5698 no . .
C83 H82B 2.5619 no . .
H3 H4 2.4620 no . .
H3 H8 2.4120 no . .
H4 H15A 2.2926 no . .
H4 H15B 2.2638 no . .
H4 H15C 3.4828 no . .
H5 H6 2.4633 no . .
H5 H10 2.4106 no . .
H5 H36A 3.5392 no . .
H6 H18A 2.2920 no . .
H6 H18B 2.2430 no . .
H6 H18C 3.4752 no . .
H6 H19A 3.5750 no . .
H8 H9 2.3459 no . .
H8 H38B 3.5584 no . .
H9 H10 2.3503 no . .
H10 H32B 3.5620 no . .
H10 H36A 3.5198 no . .
H13A H14C 3.5939 no . .
H13A H15A 2.3804 no . .
H13A H15B 3.4984 no . .
H13A H15C 2.8632 no . .
H13B H14A 3.5930 no . .
H13B H14B 3.0352 no . .
H13B H14C 2.5184 no . .
H13B H15A 3.0179 no . .
H13B H15C 2.5642 no . .
H13C H14B 2.7138 no . .
H13C H14C 3.0942 no . .
H13C H15A 3.5041 no . .
H13C H15C 3.5955 no . .
H13C H27 3.5458 no . .
H14A H15A 3.5166 no . .
H14A H15B 2.4042 no . .
H14A H15C 2.9028 no . .
H14B H15B 3.5202 no . .
H14B H15C 3.5934 no . .
H14C H15B 2.9878 no . .
H14C H15C 2.5453 no . .
H17A H18B 3.5126 no . .
H17A H18C 3.5671 no . .
H17A H19B 3.1270 no . .
H17A H19C 2.6845 no . .
H17B H18B 3.1210 no . .
H17B H18C 2.5621 no . .
H17B H19A 3.5554 no . .
H17B H19B 2.4751 no . .
H17B H19C 2.9303 no . .
H17C H18A 3.4929 no . .
H17C H18B 2.4092 no . .
H17C H18C 2.7542 no . .
H17C H19B 3.5559 no . .
H18A H19A 2.3792 no . .
H18A H19B 2.8997 no . .
H18A H19C 3.4986 no . .
H18B H19A 3.4993 no . .
H18B H19B 3.5975 no . .
H18C H19A 2.9839 no . .
H18C H19B 2.5632 no . .
H19C H29 3.5887 no . .
H22 H23 2.4596 no . .
H22 H27 2.3999 no . .
H23 H34A 2.2136 no . .
H23 H34B 2.3374 no . .
H23 H34C 3.4801 no . .
H24 H25 2.4542 no . .
H24 H29 2.4247 no . .
H25 H37A 2.2529 no . .
H25 H37B 2.3114 no . .
H25 H37C 3.4885 no . .
H27 H28 2.3341 no . .
H28 H29 2.3499 no . .
H32A H33B 3.5493 no . .
H32A H34A 3.5033 no . .
H32A H34B 2.3904 no . .
H32A H34C 2.8813 no . .
H32B H33B 3.0107 no . .
H32B H33C 2.6341 no . .
H32B H34B 3.5105 no . .
H32B H34C 3.5820 no . .
H32C H33A 3.5499 no . .
H32C H33B 2.4555 no . .
H32C H33C 2.9989 no . .
H32C H34A 3.5942 no . .
H32C H34B 2.9853 no . .
H32C H34C 2.5316 no . .
H33A H34A 2.4362 no . .
H33A H34B 3.5297 no . .
H33A H34C 2.8929 no . .
H33B H34A 3.0107 no . .
H33B H34B 3.5939 no . .
H33B H34C 2.5297 no . .
H33C H34A 3.5399 no . .
H33C H34C 3.5829 no . .
H36A H37A 3.5224 no . .
H36A H37C 3.5957 no . .
H36A H38B 2.6831 no . .
H36A H38C 2.9655 no . .
H36B H37A 2.4071 no . .
H36B H37B 3.5213 no . .
H36B H37C 2.9232 no . .
H36B H38C 3.5588 no . .
H36C H37A 2.9685 no . .
H36C H37C 2.5420 no . .
H36C H38A 3.5660 no . .
H36C H38B 3.0968 no . .
H36C H38C 2.4751 no . .
H37A H38A 3.5037 no . .
H37B H38A 2.4027 no . .
H37B H38B 3.5168 no . .
H37B H38C 3.0680 no . .
H37C H38A 2.8394 no . .
H37C H38B 3.5992 no . .
H37C H38C 2.5819 no . .
H41 H42 2.4750 no . .
H41 H46 2.3880 no . .
H42 H52A 2.2249 no . .
H42 H52B 2.2756 no . .
H42 H52C 3.4582 no . .
H43 H44 2.4667 no . .
H43 H48 2.4132 no . .
H43 H70A 3.5106 no . .
H44 H56A 2.3482 no . .
H44 H56B 2.2193 no . .
H44 H56C 3.4891 no . .
H44 H57C 3.5894 no . .
H46 H47 2.3570 no . .
H46 H72A 3.5389 no . .
H47 H48 2.3306 no . .
H48 H70A 3.5964 no . .
H51A H52A 3.5243 no . .
H51A H52B 2.4186 no . .
H51A H52C 2.9462 no . .
H51A H53C 3.5836 no . .
H51B H52B 3.5267 no . .
H51B H52C 3.5944 no . .
H51B H53A 2.6196 no . .
H51B H53C 3.0200 no . .
H51C H52A 3.5933 no . .
H51C H52B 2.9527 no . .
H51C H52C 2.5379 no . .
H51C H53A 3.0222 no . .
H51C H53B 3.5811 no . .
H51C H53C 2.5065 no . .
H52A H53A 3.5340 no . .
H52A H53B 2.4277 no . .
H52A H53C 2.9905 no . .
H52B H53B 3.5254 no . .
H52B H53C 3.5729 no . .
H52C H53A 3.5592 no . .
H52C H53B 2.8737 no . .
H52C H53C 2.4906 no . .
H55A H56A 3.4514 no . .
H55A H57A 2.7926 no . .
H55A H57B 3.1384 no . .
H55B H56A 2.3297 no . .
H55B H56B 3.4551 no . .
H55B H56C 2.7683 no . .
H55B H57B 3.5331 no . .
H55C H56A 3.1045 no . .
H55C H56C 2.6403 no . .
H55C H57A 2.9728 no . .
H55C H57B 2.4349 no . .
H55C H57C 3.5378 no . .
H55C H67 3.5885 no . .
H56A H57C 3.5000 no . .
H56B H57A 3.4997 no . .
H56B H57B 3.0234 no . .
H56B H57C 2.3815 no . .
H56C H57A 3.5964 no . .
H56C H57B 2.5737 no . .
H56C H57C 2.8660 no . .
H57A H65 3.4888 no . .
H60 H61 2.4754 no . .
H60 H65 2.3822 no . .
H61 H71A 2.2939 no . .
H61 H71B 2.2873 no . .
H61 H71C 3.5001 no . .
H62 H63 2.4534 no . .
H62 H67 2.4330 no . .
H63 H75A 2.2350 no . .
H63 H75B 2.3515 no . .
H63 H75C 3.4972 no . .
H65 H66 2.3355 no . .
H66 H67 2.3625 no . .
H70A H71B 3.4831 no . .
H70A H72A 2.7252 no . .
H70A H72C 3.0061 no . .
H70B H71B 2.9772 no . .
H70B H71C 2.5720 no . .
H70B H72A 3.0785 no . .
H70B H72B 3.5508 no . .
H70B H72C 2.4582 no . .
H70C H71A 3.4803 no . .
H70C H71B 2.3505 no . .
H70C H71C 2.8881 no . .
H70C H72C 3.5483 no . .
H71A H72A 3.5025 no . .
H71A H72B 2.3877 no . .
H71A H72C 3.0741 no . .
H71B H72B 3.4889 no . .
H71C H72A 3.5842 no . .
H71C H72B 2.8065 no . .
H71C H72C 2.5716 no . .
H74A H75A 3.5005 no . .
H74A H75C 3.5605 no . .
H74A H76B 2.7484 no . .
H74A H76C 3.0925 no . .
H74B H75A 2.3820 no . .
H74B H75B 3.4743 no . .
H74B H75C 2.7268 no . .
H74B H76C 3.5324 no . .
H74C H75A 3.1134 no . .
H74C H75C 2.5518 no . .
H74C H76A 3.5365 no . .
H74C H76B 2.9875 no . .
H74C H76C 2.4343 no . .
H75A H76A 3.4955 no . .
H75B H76A 2.3717 no . .
H75B H76B 3.5033 no . .
H75B H76C 2.9695 no . .
H75C H76A 2.9491 no . .
H75C H76C 2.6127 no . .
H77A H78A 2.3446 no . .
H77A H78B 2.8387 no . .
H77B H78A 2.8388 no . .
H77B H78B 2.3450 no . .
H77C H78A 2.3307 no . .
H77C H78B 2.3300 no . .
H78A H79A 2.5633 no . .
H78A H79B 3.0023 no . .
H78B H79A 2.7659 no . .
H78B H79B 2.2635 no . .
H79A H80A 2.8483 no . .
H79A H80B 2.3173 no . .
H79A H80C 2.3937 no . .
H79B H80A 2.4001 no . .
H79B H80B 2.8476 no . .
H79B H80C 2.3115 no . .
H81A H82A 2.7535 no . .
H81A H82B 2.1998 no . .
H81B H82A 2.3032 no . .
H81B H82B 2.7573 no . .
H81C H82A 2.1742 no . .
H81C H82B 2.2740 no . .
H82A H83A 2.8960 no . .
H82A H83B 2.3706 no . .
H82B H83A 2.3933 no . .
H82B H83B 2.8357 no . .
H83A H84A 2.7841 no . .
H83A H84B 2.2153 no . .
H83A H84C 2.3413 no . .
H83B H84A 2.3644 no . .
H83B H84B 2.7797 no . .
H83B H84C 2.1964 no . .
P1 H36C 3.5177 no . 2_656
P1 H37B 3.5809 no . .
P1 H52C 3.4204 no . 2_556
P1 H62 3.5326 no . .
P1 H67 3.2107 no . .
P2 H5 3.5899 no . 2_666
P2 H10 3.2900 no . 2_666
P2 H19B 3.2533 no . 2_566
P2 H41 3.4220 no . .
P2 H46 3.1783 no . .
P3 H3 3.5694 no . 2_656
P3 H8 3.1842 no . 2_656
P3 H14C 3.1522 no . 2_556
P3 H57B 3.3760 no . .
P4 H27 3.3626 no . 1_654
P4 H43 3.2577 no . .
P4 H70B 3.4200 no . 2_665
P4 H71A 3.5771 no . 1_655
F1 H37B 3.5794 no . .
F1 H51C 2.9102 no . 2_556
F1 H52C 2.7026 no . 2_556
F1 H53C 2.5937 no . 2_556
F1 H75A 3.3797 no . 2_656
F1 H80A 3.3102 no . 2_656
F1 H80C 3.3921 no . 2_656
F2 H36C 2.7278 no . 2_656
F2 H37A 3.1721 no . .
F2 H37B 2.5539 no . .
F2 H37C 2.9359 no . .
F2 H37C 3.3403 no . 2_656
F2 H62 3.4319 no . .
F2 H63 2.6153 no . 2_656
F2 H75A 2.8096 no . 2_656
F2 H75B 2.8424 no . 2_656
F2 H80C 3.2750 no . 2_656
F3 H9 3.2291 no . 2_656
F3 H10 2.7508 no . 2_656
F3 H36C 3.0258 no . 2_656
F3 H52C 2.6890 no . 2_556
F3 H75A 3.3564 no . 2_656
F3 H75B 2.8672 no . 2_656
F3 H75C 3.3385 no . 2_656
F4 H9 3.1007 no . 2_656
F4 H36C 2.9160 no . 2_656
F4 H38C 2.5145 no . 2_656
F4 H62 2.5453 no . .
F4 H67 2.3607 no . .
F5 H9 3.0625 no . 2_656
F5 H24 2.6341 no . 2_556
F5 H51C 3.5802 no . 2_556
F5 H52C 3.1541 no . 2_556
F5 H66 3.4401 no . .
F5 H67 2.8688 no . .
F6 H25 3.0655 no . .
F6 H37A 2.7214 no . .
F6 H37B 2.9632 no . .
F6 H62 2.8676 no . .
F6 H67 2.6625 no . .
F7 H5 2.3015 no . 2_666
F7 H10 2.6817 no . 2_666
F7 H18B 3.5283 no . .
F7 H52A 3.1833 no . 2_566
F7 H81A 2.5131 no . 2_666
F7 H81B 3.2556 no . 2_666
F7 H81C 3.3090 no . .
F8 H18A 3.0596 no . .
F8 H18B 2.6647 no . .
F8 H18C 2.8828 no . .
F8 H18C 3.2160 no . 2_566
F8 H19B 2.4613 no . 2_566
F8 H41 3.3432 no . .
F8 H42 2.5904 no . 2_566
F8 H52A 2.7940 no . 2_566
F8 H52B 2.8234 no . 2_566
F9 H6 2.9369 no . .
F9 H18A 2.7383 no . .
F9 H18B 2.9810 no . .
F9 H41 2.7475 no . .
F9 H46 2.6697 no . .
F9 H81A 3.3541 no . 2_666
F9 H81C 2.8423 no . .
F9 H82A 3.3751 no . .
F10 H17B 2.5912 no . 2_566
F10 H19B 2.7270 no . 2_566
F10 H28 3.4814 no . 2_566
F10 H41 2.4693 no . .
F10 H46 2.3114 no . .
F11 H5 3.1851 no . 2_666
F11 H10 2.8096 no . 2_666
F11 H28 3.5242 no . 2_566
F11 H32A 3.3379 no . 2_666
F11 H32B 3.3692 no . 2_666
F11 H32C 2.8591 no . 2_666
F11 H46 2.8591 no . .
F11 H47 3.5204 no . .
F11 H81C 3.5578 no . .
F11 H82A 3.3056 no . .
F12 H9 3.3025 no . 2_666
F12 H10 2.6377 no . 2_666
F12 H19B 2.8117 no . 2_566
F12 H28 3.4973 no . 2_566
F12 H29 2.8639 no . 2_566
F12 H52A 3.3946 no . 2_566
F12 H52B 2.9434 no . 2_566
F12 H52C 3.3501 no . 2_566
F13 H13B 2.5769 no . 2_556
F13 H14C 2.5206 no . 2_556
F13 H15B 3.5111 no . 1_554
F13 H15C 2.8206 no . 2_556
F13 H77A 2.7584 no . 2_655
F13 H77C 2.7176 no . 2_655
F13 H78A 3.2801 no . 2_655
F14 H8 2.6190 no . 2_656
F14 H9 3.1662 no . 2_656
F14 H14C 2.6698 no . 2_556
F14 H29 2.9947 no . 2_556
F14 H66 3.2498 no . .
F15 H14A 3.4652 no . 2_556
F15 H14C 2.5941 no . 2_556
F15 H15A 2.8861 no . 1_554
F15 H15B 3.4500 no . 1_554
F15 H15C 3.5471 no . 1_554
F15 H15C 3.3187 no . 2_556
F15 H57B 2.6906 no . .
F15 H65 3.0513 no . .
F15 H66 3.3008 no . .
F16 H3 2.3505 no . 2_656
F16 H8 2.3437 no . 2_656
F16 H55C 2.3193 no . .
F16 H56C 3.0610 no . .
F16 H57B 2.6678 no . .
F17 H4 2.4437 no . 1_554
F17 H15A 2.8515 no . 1_554
F17 H15B 2.7382 no . 1_554
F17 H56A 2.4948 no . 2_655
F17 H56B 3.2178 no . 2_655
F17 H56C 3.2343 no . .
F17 H56C 3.1948 no . 2_655
F17 H57B 2.9536 no . .
F17 H77C 3.5503 no . 2_655
F17 H78A 2.8407 no . 2_655
F18 H3 3.0597 no . 2_656
F18 H8 2.8744 no . 2_656
F18 H33B 3.2486 no . 2_656
F18 H44 2.7836 no . 2_655
F18 H56A 3.0043 no . 2_655
F18 H56B 2.7796 no . 2_655
F18 H77C 3.0812 no . 2_655
F19 H23 2.4325 no . 2_666
F19 H34A 2.9253 no . 2_666
F19 H34B 2.9907 no . 2_666
F19 H70B 2.5453 no . 2_665
F19 H71A 2.6262 no . 1_655
F19 H71B 3.2346 no . 1_655
F19 H71C 3.2074 no . 1_655
F19 H71C 2.9130 no . 2_665
F19 H72C 3.5917 no . 2_665
F19 H84C 3.2788 no . .
F20 H22 3.0589 no . 1_654
F20 H27 2.3952 no . 1_654
F20 H47 3.4006 no . 2_665
F20 H70B 2.9028 no . 2_665
F20 H71C 3.5893 no . 2_665
F20 H72C 2.5420 no . 2_665
F21 H22 3.0365 no . 1_654
F21 H27 2.7809 no . 1_654
F21 H61 2.7028 no . 1_655
F21 H71A 2.9205 no . 1_655
F21 H71B 2.6874 no . 1_655
F21 H77B 3.2029 no . .
F21 H77C 3.5357 no . .
F22 H27 3.2183 no . 1_654
F22 H28 3.5812 no . 1_654
F22 H33B 3.3999 no . 1_554
F22 H34C 2.9177 no . 1_554
F22 H43 2.5716 no . .
F22 H77C 3.3253 no . .
F23 H34B 3.3470 no . 2_666
F23 H43 2.4018 no . .
F23 H48 2.7990 no . .
F23 H61 3.4592 no . 1_655
F23 H71A 3.4189 no . 1_655
F23 H77B 3.0649 no . .
F23 H83B 3.5535 no . .
F23 H84C 2.6814 no . .
F24 H34A 3.0021 no . 2_666
F24 H34B 3.1847 no . 2_666
F24 H34C 3.0885 no . 1_554
F24 H34C 3.4203 no . 2_666
F24 H43 3.2659 no . .
F24 H48 3.1985 no . .
F24 H48 3.2362 no . 2_665
F24 H70B 3.0430 no . 2_665
O1 H14A 3.4669 no . 2_656
O1 H60 2.4109 no . 1_655
O1 H65 3.0187 no . 1_655
O1 H74B 3.4619 no . .
O2 H74C 2.7459 no . .
O2 H75C 3.3363 no . .
O2 H76C 3.3788 no . .
N5 H82B 3.1781 no . 2_666
N8 H70C 3.5650 no . 1_556
N8 H83A 3.5618 no . 2_666
N15 H78B 3.0635 no . .
N18 H84B 3.2709 no . 1_455
N20 H79B 3.5388 no . .
C3 H55B 3.4386 no . 2_656
C3 H55C 3.4216 no . 2_656
C3 H56B 3.0567 no . 1_556
C3 H56C 3.4935 no . 2_656
C4 H56B 3.2357 no . 1_556
C4 H56C 3.5625 no . 1_556
C4 H57C 3.2381 no . 1_556
C5 H81B 3.3086 no . .
C5 H81C 3.3355 no . 2_666
C5 H82B 3.1968 no . 2_666
C6 H76A 3.4432 no . .
C6 H81A 3.2393 no . 2_666
C6 H81B 3.4163 no . .
C6 H81C 3.5937 no . .
C6 H81C 3.2814 no . 2_666
C6 H82B 2.8952 no . 2_666
C9 H29 3.2283 no . 1_655
C13 H77A 3.5002 no . 1_456
C15 H15C 3.3415 no . 2_557
C18 H41 3.5827 no . .
C18 H42 3.5856 no . .
C18 H42 3.4508 no . 2_566
C19 H42 3.4163 no . .
C19 H52B 3.0537 no . .
C22 H71B 3.0070 no . 1_556
C22 H71C 3.5418 no . 2_566
C22 H72B 3.5768 no . 2_566
C22 H72C 3.5480 no . 2_566
C23 H70B 3.5846 no . 1_556
C23 H70C 3.0410 no . 1_556
C23 H71B 3.2248 no . 1_556
C23 H83A 3.4021 no . 2_666
C25 H51A 3.3585 no . .
C25 H80B 3.5401 no . 2_656
C25 H80C 3.5395 no . 2_656
C29 H9 3.3483 no . 1_455
C32 H47 3.1706 no . 2_666
C32 H82A 3.5340 no . 2_666
C32 H82B 3.4962 no . 2_666
C33 H44 3.4337 no . 1_556
C34 H47 3.2369 no . 2_666
C34 H70B 3.4846 no . 1_556
C34 H70C 3.5502 no . 1_556
C36 H63 3.4736 no . .
C36 H75B 3.0704 no . .
C36 H76A 3.4808 no . .
C37 H62 3.4378 no . .
C37 H63 3.5684 no . .
C37 H63 3.5760 no . 2_656
C37 H80C 3.1203 no . 2_656
C38 H62 3.4364 no . 2_656
C38 H79A 3.4574 no . 2_656
C38 H80C 3.4217 no . 2_656
C41 H17B 3.3688 no . 2_566
C41 H18A 3.0771 no . .
C41 H18C 3.4527 no . 2_566
C42 H18A 3.2154 no . .
C42 H18C 3.3647 no . 2_566
C42 H19A 3.1926 no . .
C43 H33A 3.4866 no . 1_554
C43 H77C 3.3414 no . .
C43 H78B 3.3270 no . .
C44 H33A 3.1406 no . 1_554
C44 H33B 3.5046 no . 1_554
C44 H77C 2.9620 no . .
C44 H78B 2.8294 no . .
C46 H82A 3.5505 no . .
C47 H32A 3.5864 no . 2_666
C47 H34C 3.5149 no . 2_666
C47 H82A 3.4217 no . .
C47 H83B 3.3955 no . .
C48 H83B 3.3660 no . .
C52 H19A 3.5803 no . .
C53 H80A 3.3570 no . 1_455
C54 H78B 3.5336 no . .
C55 H3 3.3025 no . 2_656
C55 H78B 3.4209 no . .
C56 H3 3.5139 no . 1_554
C56 H3 3.5659 no . 2_656
C56 H4 3.5444 no . 1_554
C56 H4 3.5640 no . 2_656
C56 H56C 3.4139 no . 2_655
C56 H78A 3.5048 no . .
C56 H78B 3.5358 no . .
C57 H4 3.5298 no . 1_554
C57 H15A 3.2086 no . 1_554
C60 H77A 3.0728 no . 1_455
C60 H77B 3.0842 no . 1_455
C61 H77A 3.3501 no . 1_455
C61 H77B 3.0650 no . 1_455
C61 H84A 3.5558 no . 1_455
C61 H84B 3.2604 no . 1_455
C61 H84C 3.1867 no . 1_455
C62 H37A 3.0305 no . .
C62 H37C 3.5770 no . .
C62 H38C 3.2952 no . 2_656
C63 H36B 3.2499 no . .
C63 H36C 3.5603 no . .
C63 H37A 3.2637 no . .
C63 H37C 3.5140 no . .
C63 H79B 3.4972 no . .
C65 H80A 3.3613 no . 1_455
C65 H80B 2.9791 no . 1_455
C66 H80B 3.2698 no . 1_455
C70 H23 3.2923 no . 1_554
C70 H34A 2.9682 no . 1_554
C71 H22 3.4268 no . 1_554
C71 H22 3.5664 no . 2_566
C71 H23 3.5137 no . 1_554
C71 H71C 3.2128 no . 2_565
C71 H84C 3.3346 no . 1_455
C72 H22 3.4013 no . 2_566
C72 H84B 3.2393 no . 1_455
C74 H79B 3.3770 no . .
C74 H84A 3.0202 no . .
C75 H36C 3.4875 no . .
C75 H81B 3.5982 no . .
C76 H81B 3.0044 no . .
C77 H13B 3.5662 no . 1_654
C77 H44 3.2419 no . .
C77 H60 2.8009 no . 1_655
C77 H61 3.2141 no . 1_655
C78 H15B 3.5523 no . 2_656
C78 H44 3.3794 no . .
C78 H55B 3.3573 no . .
C78 H56A 3.0749 no . .
C78 H60 3.1095 no . 1_655
C79 H14A 3.3252 no . 2_656
C79 H38A 3.0898 no . 2_656
C79 H55B 3.4475 no . .
C79 H65 3.5704 no . 1_655
C79 H74B 3.2887 no . .
C80 H14A 3.5545 no . 2_656
C80 H37B 3.1396 no . 2_656
C80 H38A 3.1665 no . 2_656
C80 H53C 3.5510 no . 1_655
C80 H65 3.0760 no . 1_655
C80 H75A 3.3216 no . .
C81 H5 3.2609 no . .
C81 H6 3.3488 no . .
C81 H6 3.2302 no . 2_666
C81 H76C 2.9397 no . .
C81 H81C 3.2508 no . 2_666
C82 H32A 3.1032 no . 2_666
C82 H74C 3.4962 no . .
C82 H76C 3.2111 no . .
C83 H32A 3.1833 no . 2_666
C83 H34B 3.4049 no . 2_666
C83 H74C 3.0169 no . .
C84 H53B 3.3475 no . 1_655
C84 H61 3.3975 no . 1_655
C84 H71A 3.1381 no . 1_655
C84 H72B 3.1495 no . 1_655
C84 H74C 3.1073 no . .
H3 P3 3.5694 no . 2_656
H3 F16 2.3505 no . 2_656
H3 F18 3.0597 no . 2_656
H3 C55 3.3025 no . 2_656
H3 C56 3.5139 no . 1_556
H3 C56 3.5659 no . 2_656
H3 H55B 3.0767 no . 2_656
H3 H55C 2.7105 no . 2_656
H3 H56A 3.5739 no . 2_656
H3 H56B 2.8435 no . 1_556
H3 H56C 3.3442 no . 1_556
H3 H56C 2.8567 no . 2_656
H4 F17 2.4437 no . 1_556
H4 C56 3.5444 no . 1_556
H4 C56 3.5640 no . 2_656
H4 C57 3.5298 no . 1_556
H4 H56A 3.0340 no . 2_656
H4 H56B 3.1739 no . 1_556
H4 H56C 3.0772 no . 1_556
H4 H56C 3.1746 no . 2_656
H4 H57B 3.1706 no . 1_556
H4 H57C 3.0508 no . 1_556
H4 H78A 3.2006 no . 2_656
H5 P2 3.5899 no . 2_666
H5 F7 2.3015 no . 2_666
H5 F11 3.1851 no . 2_666
H5 C81 3.2609 no . .
H5 H81A 3.1194 no . .
H5 H81B 2.7543 no . .
H5 H81C 3.3989 no . .
H5 H81C 3.1232 no . 2_666
H5 H82B 3.5705 no . 2_666
H6 F9 2.9369 no . .
H6 C81 3.3488 no . .
H6 C81 3.2302 no . 2_666
H6 H76A 3.3739 no . .
H6 H76C 3.4445 no . .
H6 H81A 2.7256 no . 2_666
H6 H81B 2.9592 no . .
H6 H81C 2.8868 no . .
H6 H81C 3.0066 no . 2_666
H6 H82B 3.0636 no . 2_666
H8 P3 3.1842 no . 2_656
H8 F14 2.6190 no . 2_656
H8 F16 2.3437 no . 2_656
H8 F18 2.8744 no . 2_656
H8 H55C 3.3630 no . 2_656
H9 F3 3.2291 no . 2_656
H9 F4 3.1007 no . 2_656
H9 F5 3.0625 no . 2_656
H9 F12 3.3025 no . 2_666
H9 F14 3.1662 no . 2_656
H9 C29 3.3483 no . 1_655
H9 H24 3.4214 no . 1_655
H9 H29 2.4520 no . 1_655
H10 P2 3.2900 no . 2_666
H10 F3 2.7508 no . 2_656
H10 F7 2.6817 no . 2_666
H10 F11 2.8096 no . 2_666
H10 F12 2.6377 no . 2_666
H13A H57C 2.9942 no . 1_556
H13A H77A 3.3665 no . 1_456
H13B F13 2.5769 no . 2_556
H13B C77 3.5662 no . 1_456
H13B H77A 2.7744 no . 1_456
H13B H77C 3.5495 no . 1_456
H14A F15 3.4652 no . 2_556
H14A O1 3.4669 no . 2_656
H14A C79 3.3252 no . 2_656
H14A C80 3.5545 no . 2_656
H14A H65 3.4813 no . 2_556
H14A H79A 2.7084 no . 2_656
H14A H80B 2.9157 no . 2_656
H14C P3 3.1522 no . 2_556
H14C F13 2.5206 no . 2_556
H14C F14 2.6698 no . 2_556
H14C F15 2.5941 no . 2_556
H15A F15 2.8861 no . 1_556
H15A F17 2.8515 no . 1_556
H15A C57 3.2086 no . 1_556
H15A H57B 2.7317 no . 1_556
H15A H57C 2.8593 no . 1_556
H15B F13 3.5111 no . 1_556
H15B F15 3.4500 no . 1_556
H15B F17 2.7382 no . 1_556
H15B C78 3.5523 no . 2_656
H15B H15C 3.1553 no . 2_557
H15B H78A 2.7089 no . 2_656
H15B H79A 3.5957 no . 2_656
H15C F13 2.8206 no . 2_556
H15C F15 3.5471 no . 1_556
H15C F15 3.3187 no . 2_556
H15C C15 3.3415 no . 2_557
H15C H15B 3.1553 no . 2_557
H15C H15C 2.7385 no . 2_557
H15C H77A 3.3602 no . 1_456
H17B F10 2.5912 no . 2_566
H17B C41 3.3688 no . 2_566
H17B H41 2.8100 no . 2_566
H17C H72B 3.5825 no . 2_566
H17C H82B 3.0532 no . 2_666
H17C H83A 2.8442 no . 2_666
H18A F8 3.0596 no . .
H18A F9 2.7383 no . .
H18A C41 3.0771 no . .
H18A C42 3.2154 no . .
H18A H18C 3.5590 no . 2_566
H18A H41 2.7923 no . .
H18A H42 3.0636 no . .
H18B F7 3.5283 no . .
H18B F8 2.6647 no . .
H18B F9 2.9810 no . .
H18B H42 3.2055 no . 2_566
H18B H81A 2.7887 no . 2_666
H18B H82B 3.2251 no . 2_666
H18C F8 2.8828 no . .
H18C F8 3.2160 no . 2_566
H18C C41 3.4527 no . 2_566
H18C C42 3.3647 no . 2_566
H18C H18A 3.5590 no . 2_566
H18C H18C 2.8294 no . 2_566
H18C H41 3.5608 no . .
H18C H41 2.9911 no . 2_566
H18C H42 3.3023 no . .
H18C H42 2.8007 no . 2_566
H19A C42 3.1926 no . .
H19A C52 3.5803 no . .
H19A H42 2.9283 no . .
H19A H51A 3.0569 no . .
H19A H52B 2.6732 no . .
H19B P2 3.2533 no . 2_566
H19B F8 2.4613 no . 2_566
H19B F10 2.7270 no . 2_566
H19B F12 2.8117 no . 2_566
H19B H42 3.0484 no . .
H19B H52B 2.6658 no . .
H19C H52B 3.3853 no . .
H22 F20 3.0589 no . 1_456
H22 F21 3.0365 no . 1_456
H22 C71 3.4268 no . 1_556
H22 C71 3.5664 no . 2_566
H22 C72 3.4013 no . 2_566
H22 H71A 3.5265 no . 2_566
H22 H71B 2.6922 no . 1_556
H22 H71C 3.3217 no . 1_556
H22 H71C 2.8634 no . 2_566
H22 H72B 3.1686 no . 2_566
H22 H72C 2.8104 no . 2_566
H23 F19 2.4325 no . 2_666
H23 C70 3.2923 no . 1_556
H23 C71 3.5137 no . 1_556
H23 H70B 2.9281 no . 1_556
H23 H70C 2.8065 no . 1_556
H23 H71A 3.1657 no . 2_566
H23 H71B 3.1092 no . 1_556
H23 H71C 3.1258 no . 1_556
H23 H71C 3.3400 no . 2_566
H23 H83A 3.4439 no . 2_666
H24 F5 2.6341 no . 2_556
H24 H9 3.4214 no . 1_455
H24 H66 3.1793 no . 2_556
H25 F6 3.0655 no . .
H25 H51A 3.2425 no . .
H25 H51C 3.3115 no . .
H25 H80B 3.4641 no . 2_656
H25 H80C 3.2695 no . 2_656
H27 P4 3.3626 no . 1_456
H27 F20 2.3952 no . 1_456
H27 F21 2.7809 no . 1_456
H27 F22 3.2183 no . 1_456
H27 H72C 3.3874 no . 2_566
H28 F10 3.4814 no . 2_566
H28 F11 3.5242 no . 2_566
H28 F12 3.4973 no . 2_566
H28 F22 3.5812 no . 1_456
H28 H32C 3.4086 no . 1_455
H29 F12 2.8639 no . 2_566
H29 F14 2.9947 no . 2_556
H29 C9 3.2283 no . 1_455
H29 H9 2.4520 no . 1_455
H32A F11 3.3379 no . 2_666
H32A C47 3.5864 no . 2_666
H32A C82 3.1032 no . 2_666
H32A C83 3.1833 no . 2_666
H32A H47 2.8212 no . 2_666
H32A H82A 2.6615 no . 2_666
H32A H82B 2.7060 no . 2_666
H32A H83A 2.8483 no . 2_666
H32A H83B 2.7171 no . 2_666
H32B F11 3.3692 no . 2_666
H32B H82B 3.4397 no . 2_666
H32C F11 2.8591 no . 2_666
H32C H28 3.4086 no . 1_655
H32C H47 2.7175 no . 2_666
H33A C43 3.4866 no . 1_556
H33A C44 3.1406 no . 1_556
H33A H44 3.0028 no . 1_556
H33A H56B 3.4563 no . 1_556
H33A H57C 3.4522 no . 1_556
H33A H70C 2.9178 no . 1_556
H33B F18 3.2486 no . 2_656
H33B F22 3.3999 no . 1_556
H33B C44 3.5046 no . 1_556
H33B H44 3.0025 no . 1_556
H34A F19 2.9253 no . 2_666
H34A F24 3.0021 no . 2_666
H34A C70 2.9682 no . 1_556
H34A H43 3.5786 no . 1_556
H34A H70A 3.2971 no . 1_556
H34A H70B 2.5232 no . 1_556
H34A H70C 2.6592 no . 1_556
H34B F19 2.9907 no . 2_666
H34B F23 3.3470 no . 2_666
H34B F24 3.1847 no . 2_666
H34B C83 3.4049 no . 2_666
H34B H47 2.9661 no . 2_666
H34B H48 3.0542 no . 2_666
H34B H83A 3.2261 no . 2_666
H34B H83B 2.7163 no . 2_666
H34B H84C 3.5607 no . 2_666
H34C F22 2.9177 no . 1_556
H34C F24 3.0885 no . 1_556
H34C F24 3.4203 no . 2_666
H34C C47 3.5149 no . 2_666
H34C H43 3.4829 no . 1_556
H34C H47 2.7281 no . 2_666
H34C H48 3.3197 no . 2_666
H36A H75B 3.4137 no . .
H36A H76A 3.5799 no . .
H36B C63 3.2499 no . .
H36B H51A 3.4625 no . .
H36B H63 3.1123 no . .
H36B H75B 2.8337 no . .
H36B H76A 2.7560 no . .
H36C P1 3.5177 no . 2_656
H36C F2 2.7278 no . 2_656
H36C F3 3.0258 no . 2_656
H36C F4 2.9160 no . 2_656
H36C C63 3.5603 no . .
H36C C75 3.4875 no . .
H36C H63 2.9881 no . .
H36C H75B 2.5361 no . .
H37A F2 3.1721 no . .
H37A F6 2.7214 no . .
H37A C62 3.0305 no . .
H37A C63 3.2637 no . .
H37A H51A 3.5249 no . .
H37A H62 2.8049 no . .
H37A H63 3.2457 no . .
H37B P1 3.5809 no . .
H37B F1 3.5794 no . .
H37B F2 2.5539 no . .
H37B F6 2.9632 no . .
H37B C80 3.1396 no . 2_656
H37B H63 3.1800 no . 2_656
H37B H80B 3.4034 no . 2_656
H37B H80C 2.1922 no . 2_656
H37C F2 2.9359 no . .
H37C F2 3.3403 no . 2_656
H37C C62 3.5770 no . .
H37C C63 3.5140 no . .
H37C H37C 2.7210 no . 2_656
H37C H62 3.2160 no . .
H37C H62 3.1885 no . 2_656
H37C H63 3.0705 no . .
H37C H63 3.0577 no . 2_656
H37C H80C 3.5690 no . 2_656
H38A C79 3.0898 no . 2_656
H38A C80 3.1665 no . 2_656
H38A H62 3.4064 no . 2_656
H38A H79A 2.5625 no . 2_656
H38A H79B 3.1429 no . 2_656
H38A H80B 3.4404 no . 2_656
H38A H80C 2.5703 no . 2_656
H38B H79A 3.5765 no . 2_656
H38C F4 2.5145 no . 2_656
H38C C62 3.2952 no . 2_656
H38C H62 2.6520 no . 2_656
H41 P2 3.4220 no . .
H41 F8 3.3432 no . .
H41 F9 2.7475 no . .
H41 F10 2.4693 no . .
H41 C18 3.5827 no . .
H41 H17B 2.8100 no . 2_566
H41 H18A 2.7923 no . .
H41 H18C 3.5608 no . .
H41 H18C 2.9911 no . 2_566
H42 F8 2.5904 no . 2_566
H42 C18 3.5856 no . .
H42 C18 3.4508 no . 2_566
H42 C19 3.4163 no . .
H42 H18A 3.0636 no . .
H42 H18B 3.2055 no . 2_566
H42 H18C 3.3023 no . .
H42 H18C 2.8007 no . 2_566
H42 H19A 2.9283 no . .
H42 H19B 3.0484 no . .
H43 P4 3.2577 no . .
H43 F22 2.5716 no . .
H43 F23 2.4018 no . .
H43 F24 3.2659 no . .
H43 H34A 3.5786 no . 1_554
H43 H34C 3.4829 no . 1_554
H43 H77B 3.4285 no . .
H43 H77C 3.2602 no . .
H44 F18 2.7836 no . 2_655
H44 C33 3.4337 no . 1_554
H44 C77 3.2419 no . .
H44 C78 3.3794 no . .
H44 H33A 3.0028 no . 1_554
H44 H33B 3.0025 no . 1_554
H44 H77B 3.5931 no . .
H44 H77C 2.4782 no . .
H44 H78A 3.4331 no . .
H44 H78B 2.9094 no . .
H46 P2 3.1783 no . .
H46 F9 2.6697 no . .
H46 F10 2.3114 no . .
H46 F11 2.8591 no . .
H46 H82A 3.5136 no . .
H47 F11 3.5204 no . .
H47 F20 3.4006 no . 2_665
H47 C32 3.1706 no . 2_666
H47 C34 3.2369 no . 2_666
H47 H32A 2.8212 no . 2_666
H47 H32C 2.7175 no . 2_666
H47 H34B 2.9661 no . 2_666
H47 H34C 2.7281 no . 2_666
H47 H82A 3.2936 no . .
H47 H83B 3.2519 no . .
H48 F23 2.7990 no . .
H48 F24 3.1985 no . .
H48 F24 3.2362 no . 2_665
H48 H34B 3.0542 no . 2_666
H48 H34C 3.3197 no . 2_666
H48 H83B 3.2113 no . .
H51A C25 3.3585 no . .
H51A H19A 3.0569 no . .
H51A H25 3.2425 no . .
H51A H36B 3.4625 no . .
H51A H37A 3.5249 no . .
H51C F1 2.9102 no . 2_556
H51C F5 3.5802 no . 2_556
H51C H25 3.3115 no . .
H52A F7 3.1833 no . 2_566
H52A F8 2.7940 no . 2_566
H52A F12 3.3946 no . 2_566
H52B F8 2.8234 no . 2_566
H52B F12 2.9434 no . 2_566
H52B C19 3.0537 no . .
H52B H19A 2.6732 no . .
H52B H19B 2.6658 no . .
H52B H19C 3.3853 no . .
H52C P1 3.4204 no . 2_556
H52C F1 2.7026 no . 2_556
H52C F3 2.6890 no . 2_556
H52C F5 3.1541 no . 2_556
H52C F12 3.3501 no . 2_566
H53A H80A 3.4004 no . 1_455
H53B C84 3.3475 no . 1_455
H53B H75C 3.4774 no . 1_455
H53B H80A 3.5697 no . 1_455
H53B H84A 3.0583 no . 1_455
H53B H84B 2.7863 no . 1_455
H53C F1 2.5937 no . 2_556
H53C C80 3.5510 no . 1_455
H53C H75A 3.5558 no . 1_455
H53C H80A 2.6399 no . 1_455
H55B C3 3.4386 no . 2_656
H55B C78 3.3573 no . .
H55B C79 3.4475 no . .
H55B H3 3.0767 no . 2_656
H55B H78A 3.1365 no . .
H55B H78B 2.7305 no . .
H55B H79A 3.0609 no . .
H55B H79B 2.9945 no . .
H55C F16 2.3193 no . .
H55C C3 3.4216 no . 2_656
H55C H3 2.7105 no . 2_656
H55C H8 3.3630 no . 2_656
H56A F17 2.4948 no . 2_655
H56A F18 3.0043 no . 2_655
H56A C78 3.0749 no . .
H56A H3 3.5739 no . 2_656
H56A H4 3.0340 no . 2_656
H56A H77C 3.3407 no . .
H56A H78A 2.5373 no . .
H56A H78B 2.7689 no . .
H56B F17 3.2178 no . 2_655
H56B F18 2.7796 no . 2_655
H56B C3 3.0567 no . 1_554
H56B C4 3.2357 no . 1_554
H56B H3 2.8435 no . 1_554
H56B H4 3.1739 no . 1_554
H56B H33A 3.4563 no . 1_554
H56B H56C 3.5413 no . 2_655
H56C F16 3.0610 no . .
H56C F17 3.2343 no . .
H56C F17 3.1948 no . 2_655
H56C C3 3.4935 no . 2_656
H56C C4 3.5625 no . 1_554
H56C C56 3.4139 no . 2_655
H56C H3 3.3442 no . 1_554
H56C H3 2.8567 no . 2_656
H56C H4 3.0772 no . 1_554
H56C H4 3.1746 no . 2_656
H56C H56B 3.5413 no . 2_655
H56C H56C 2.6262 no . 2_655
H57B P3 3.3760 no . .
H57B F15 2.6906 no . .
H57B F16 2.6678 no . .
H57B F17 2.9536 no . .
H57B H4 3.1706 no . 1_554
H57B H15A 2.7317 no . 1_554
H57C C4 3.2381 no . 1_554
H57C H4 3.0508 no . 1_554
H57C H13A 2.9942 no . 1_554
H57C H15A 2.8593 no . 1_554
H57C H33A 3.4522 no . 1_554
H60 O1 2.4109 no . 1_455
H60 C77 2.8009 no . 1_455
H60 C78 3.1095 no . 1_455
H60 H77A 2.4238 no . 1_455
H60 H77B 2.6028 no . 1_455
H60 H80A 3.4826 no . 1_455
H61 F21 2.7028 no . 1_455
H61 F23 3.4592 no . 1_455
H61 C77 3.2141 no . 1_455
H61 C84 3.3975 no . 1_455
H61 H77A 3.0137 no . 1_455
H61 H77B 2.5484 no . 1_455
H61 H84A 3.4671 no . 1_455
H61 H84B 3.3707 no . 1_455
H61 H84C 2.8302 no . 1_455
H62 P1 3.5326 no . .
H62 F2 3.4319 no . .
H62 F4 2.5453 no . .
H62 F6 2.8676 no . .
H62 C37 3.4378 no . .
H62 C38 3.4364 no . 2_656
H62 H37A 2.8049 no . .
H62 H37C 3.2160 no . .
H62 H37C 3.1885 no . 2_656
H62 H38A 3.4064 no . 2_656
H62 H38C 2.6520 no . 2_656
H63 F2 2.6153 no . 2_656
H63 C36 3.4736 no . .
H63 C37 3.5684 no . .
H63 C37 3.5760 no . 2_656
H63 H36B 3.1123 no . .
H63 H36C 2.9881 no . .
H63 H37A 3.2457 no . .
H63 H37B 3.1800 no . 2_656
H63 H37C 3.0705 no . .
H63 H37C 3.0577 no . 2_656
H63 H79B 3.5582 no . .
H63 H80C 3.3208 no . .
H65 F15 3.0513 no . .
H65 O1 3.0187 no . 1_455
H65 C79 3.5704 no . 1_455
H65 C80 3.0760 no . 1_455
H65 H14A 3.4813 no . 2_556
H65 H80A 2.9904 no . 1_455
H65 H80B 2.4610 no . 1_455
H66 F5 3.4401 no . .
H66 F14 3.2498 no . .
H66 F15 3.3008 no . .
H66 H24 3.1793 no . 2_556
H66 H80B 3.0056 no . 1_455
H67 P1 3.2107 no . .
H67 F4 2.3607 no . .
H67 F5 2.8688 no . .
H67 F6 2.6625 no . .
H70A H34A 3.2971 no . 1_554
H70B P4 3.4200 no . 2_665
H70B F19 2.5453 no . 2_665
H70B F20 2.9028 no . 2_665
H70B F24 3.0430 no . 2_665
H70B C23 3.5846 no . 1_554
H70B C34 3.4846 no . 1_554
H70B H23 2.9281 no . 1_554
H70B H34A 2.5232 no . 1_554
H70C N8 3.5650 no . 1_554
H70C C23 3.0410 no . 1_554
H70C C34 3.5502 no . 1_554
H70C H23 2.8065 no . 1_554
H70C H33A 2.9178 no . 1_554
H70C H34A 2.6592 no . 1_554
H71A P4 3.5771 no . 1_455
H71A F19 2.6262 no . 1_455
H71A F21 2.9205 no . 1_455
H71A F23 3.4189 no . 1_455
H71A C84 3.1381 no . 1_455
H71A H22 3.5265 no . 2_566
H71A H23 3.1657 no . 2_566
H71A H71C 3.4504 no . 2_565
H71A H84B 3.0391 no . 1_455
H71A H84C 2.3951 no . 1_455
H71B F19 3.2346 no . 1_455
H71B F21 2.6874 no . 1_455
H71B C22 3.0070 no . 1_554
H71B C23 3.2248 no . 1_554
H71B H22 2.6922 no . 1_554
H71B H23 3.1092 no . 1_554
H71B H71C 3.3001 no . 2_565
H71C F19 3.2074 no . 1_455
H71C F19 2.9130 no . 2_665
H71C F20 3.5893 no . 2_665
H71C C22 3.5418 no . 2_566
H71C C71 3.2128 no . 2_565
H71C H22 3.3217 no . 1_554
H71C H22 2.8634 no . 2_566
H71C H23 3.1258 no . 1_554
H71C H23 3.3400 no . 2_566
H71C H71A 3.4504 no . 2_565
H71C H71B 3.3001 no . 2_565
H71C H71C 2.4603 no . 2_565
H72A H84B 3.4650 no . 1_455
H72B C22 3.5768 no . 2_566
H72B C84 3.1495 no . 1_455
H72B H17C 3.5825 no . 2_566
H72B H22 3.1686 no . 2_566
H72B H83A 3.3100 no . 1_455
H72B H84B 2.4339 no . 1_455
H72B H84C 3.0971 no . 1_455
H72C F19 3.5917 no . 2_665
H72C F20 2.5420 no . 2_665
H72C C22 3.5480 no . 2_566
H72C H22 2.8104 no . 2_566
H72C H27 3.3874 no . 2_566
H74A H79B 3.5875 no . .
H74A H84A 3.5626 no . .
H74B O1 3.4619 no . .
H74B C79 3.2887 no . .
H74B H78B 3.1599 no . .
H74B H79B 2.5397 no . .
H74B H80A 3.3822 no . .
H74B H84A 2.7841 no . .
H74C O2 2.7459 no . .
H74C C82 3.4962 no . .
H74C C83 3.0169 no . .
H74C C84 3.1073 no . .
H74C H81B 3.5242 no . .
H74C H82A 3.3238 no . .
H74C H83B 2.8459 no . .
H74C H84A 2.4067 no . .
H75A F1 3.3797 no . 2_656
H75A F2 2.8096 no . 2_656
H75A F3 3.3564 no . 2_656
H75A C80 3.3216 no . .
H75A H53C 3.5558 no . 1_655
H75A H79B 3.1593 no . .
H75A H80A 2.8929 no . .
H75A H80C 3.0421 no . .
H75B F2 2.8424 no . 2_656
H75B F3 2.8672 no . 2_656
H75B C36 3.0704 no . .
H75B H36A 3.4137 no . .
H75B H36B 2.8337 no . .
H75B H36C 2.5361 no . .
H75C F3 3.3385 no . 2_656
H75C O2 3.3363 no . .
H75C H53B 3.4774 no . 1_655
H75C H81B 2.9330 no . .
H76A C6 3.4432 no . .
H76A C36 3.4808 no . .
H76A H6 3.3739 no . .
H76A H36A 3.5799 no . .
H76A H36B 2.7560 no . .
H76A H81B 3.1734 no . .
H76C O2 3.3788 no . .
H76C C81 2.9397 no . .
H76C C82 3.2111 no . .
H76C H6 3.4445 no . .
H76C H81B 2.1254 no . .
H76C H81C 3.2825 no . .
H76C H82A 2.9533 no . .
H77A F13 2.7584 no . 2_655
H77A C13 3.5002 no . 1_654
H77A C60 3.0728 no . 1_655
H77A C61 3.3501 no . 1_655
H77A H13A 3.3665 no . 1_654
H77A H13B 2.7744 no . 1_654
H77A H15C 3.3602 no . 1_654
H77A H60 2.4238 no . 1_655
H77A H61 3.0137 no . 1_655
H77B F21 3.2029 no . .
H77B F23 3.0649 no . .
H77B C60 3.0842 no . 1_655
H77B C61 3.0650 no . 1_655
H77B H43 3.4285 no . .
H77B H44 3.5931 no . .
H77B H60 2.6028 no . 1_655
H77B H61 2.5484 no . 1_655
H77B H84A 3.5265 no . .
H77B H84C 3.5860 no . .
H77C F13 2.7176 no . 2_655
H77C F17 3.5503 no . 2_655
H77C F18 3.0812 no . 2_655
H77C F21 3.5357 no . .
H77C F22 3.3253 no . .
H77C C43 3.3414 no . .
H77C C44 2.9620 no . .
H77C H13B 3.5495 no . 1_654
H77C H43 3.2602 no . .
H77C H44 2.4782 no . .
H77C H56A 3.3407 no . .
H78A F13 3.2801 no . 2_655
H78A F17 2.8407 no . 2_655
H78A C56 3.5048 no . .
H78A H4 3.2006 no . 2_656
H78A H15B 2.7089 no . 2_656
H78A H44 3.4331 no . .
H78A H55B 3.1365 no . .
H78A H56A 2.5373 no . .
H78B N15 3.0635 no . .
H78B C43 3.3270 no . .
H78B C44 2.8294 no . .
H78B C54 3.5336 no . .
H78B C55 3.4209 no . .
H78B C56 3.5358 no . .
H78B H44 2.9094 no . .
H78B H55B 2.7305 no . .
H78B H56A 2.7689 no . .
H78B H74B 3.1599 no . .
H79A C38 3.4574 no . 2_656
H79A H14A 2.7084 no . 2_656
H79A H15B 3.5957 no . 2_656
H79A H38A 2.5625 no . 2_656
H79A H38B 3.5765 no . 2_656
H79A H55B 3.0609 no . .
H79B N20 3.5388 no . .
H79B C63 3.4972 no . .
H79B C74 3.3770 no . .
H79B H38A 3.1429 no . 2_656
H79B H55B 2.9945 no . .
H79B H63 3.5582 no . .
H79B H74A 3.5875 no . .
H79B H74B 2.5397 no . .
H79B H75A 3.1593 no . .
H80A F1 3.3102 no . 2_656
H80A C53 3.3570 no . 1_655
H80A C65 3.3613 no . 1_655
H80A H53A 3.4004 no . 1_655
H80A H53B 3.5697 no . 1_655
H80A H53C 2.6399 no . 1_655
H80A H60 3.4826 no . 1_655
H80A H65 2.9904 no . 1_655
H80A H74B 3.3822 no . .
H80A H75A 2.8929 no . .
H80B C25 3.5401 no . 2_656
H80B C65 2.9791 no . 1_655
H80B C66 3.2698 no . 1_655
H80B H14A 2.9157 no . 2_656
H80B H25 3.4641 no . 2_656
H80B H37B 3.4034 no . 2_656
H80B H38A 3.4404 no . 2_656
H80B H65 2.4610 no . 1_655
H80B H66 3.0056 no . 1_655
H80C F1 3.3921 no . 2_656
H80C F2 3.2750 no . 2_656
H80C C25 3.5395 no . 2_656
H80C C37 3.1203 no . 2_656
H80C C38 3.4217 no . 2_656
H80C H25 3.2695 no . 2_656
H80C H37B 2.1922 no . 2_656
H80C H37C 3.5690 no . 2_656
H80C H38A 2.5703 no . 2_656
H80C H63 3.3208 no . .
H80C H75A 3.0421 no . .
H81A F7 2.5131 no . 2_666
H81A F9 3.3541 no . 2_666
H81A C6 3.2393 no . 2_666
H81A H5 3.1194 no . .
H81A H6 2.7256 no . 2_666
H81A H18B 2.7887 no . 2_666
H81A H81C 3.0041 no . 2_666
H81B F7 3.2556 no . 2_666
H81B C5 3.3086 no . .
H81B C6 3.4163 no . .
H81B C75 3.5982 no . .
H81B C76 3.0044 no . .
H81B H5 2.7543 no . .
H81B H6 2.9592 no . .
H81B H74C 3.5242 no . .
H81B H75C 2.9330 no . .
H81B H76A 3.1734 no . .
H81B H76C 2.1254 no . .
H81C F7 3.3090 no . .
H81C F9 2.8423 no . .
H81C F11 3.5578 no . .
H81C C5 3.3355 no . 2_666
H81C C6 3.5937 no . .
H81C C6 3.2814 no . 2_666
H81C C81 3.2508 no . 2_666
H81C H5 3.3989 no . .
H81C H5 3.1232 no . 2_666
H81C H6 2.8868 no . .
H81C H6 3.0066 no . 2_666
H81C H76C 3.2825 no . .
H81C H81A 3.0041 no . 2_666
H81C H81C 2.6931 no . 2_666
H82A F9 3.3751 no . .
H82A F11 3.3056 no . .
H82A C32 3.5340 no . 2_666
H82A C46 3.5505 no . .
H82A C47 3.4217 no . .
H82A H32A 2.6615 no . 2_666
H82A H46 3.5136 no . .
H82A H47 3.2936 no . .
H82A H74C 3.3238 no . .
H82A H76C 2.9533 no . .
H82B N5 3.1781 no . 2_666
H82B C5 3.1968 no . 2_666
H82B C6 2.8952 no . 2_666
H82B C32 3.4962 no . 2_666
H82B H5 3.5705 no . 2_666
H82B H6 3.0636 no . 2_666
H82B H17C 3.0532 no . 2_666
H82B H18B 3.2251 no . 2_666
H82B H32A 2.7060 no . 2_666
H82B H32B 3.4397 no . 2_666
H83A N8 3.5618 no . 2_666
H83A C23 3.4021 no . 2_666
H83A H17C 2.8442 no . 2_666
H83A H23 3.4439 no . 2_666
H83A H32A 2.8483 no . 2_666
H83A H34B 3.2261 no . 2_666
H83A H72B 3.3100 no . 1_655
H83B F23 3.5535 no . .
H83B C47 3.3955 no . .
H83B C48 3.3660 no . .
H83B H32A 2.7171 no . 2_666
H83B H34B 2.7163 no . 2_666
H83B H47 3.2519 no . .
H83B H48 3.2113 no . .
H83B H74C 2.8459 no . .
H84A C61 3.5558 no . 1_655
H84A C74 3.0202 no . .
H84A H53B 3.0583 no . 1_655
H84A H61 3.4671 no . 1_655
H84A H74A 3.5626 no . .
H84A H74B 2.7841 no . .
H84A H74C 2.4067 no . .
H84A H77B 3.5265 no . .
H84B N18 3.2709 no . 1_655
H84B C61 3.2604 no . 1_655
H84B C72 3.2393 no . 1_655
H84B H53B 2.7863 no . 1_655
H84B H61 3.3707 no . 1_655
H84B H71A 3.0391 no . 1_655
H84B H72A 3.4650 no . 1_655
H84B H72B 2.4339 no . 1_655
H84C F19 3.2788 no . .
H84C F23 2.6814 no . .
H84C C61 3.1867 no . 1_655
H84C C71 3.3346 no . 1_655
H84C H34B 3.5607 no . 2_666
H84C H61 2.8302 no . 1_655
H84C H71A 2.3951 no . 1_655
H84C H72B 3.0971 no . 1_655
H84C H77B 3.5860 no . .

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

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH/ether'
####################################################################### 
# 
# 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_1438a
_database_code_depnum_ccdc_archive 'CCDC 1039533'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C35 H42 F6 N7 O2.50 P Ru'
_chemical_formula_moiety         'C30 H36 N7 O Ru, P F6, C3 H6 O, C2 O0.50'
_chemical_formula_weight         846.80
_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                   10.495(3)
_cell_length_b                   12.179(4)
_cell_length_c                   15.393(5)
_cell_angle_alpha                83.468(9)
_cell_angle_beta                 85.291(11)
_cell_angle_gamma                79.745(10)
_cell_volume                     1919.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6015
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868.00
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.959

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

_diffrn_ambient_temperature      93
_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            23930
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_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             8724
_reflns_number_gt                7331
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1463
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8724
_refine_ls_number_parameters     474
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0619P)²+3.4692P] 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         1.220
_refine_diff_density_min         -0.630
_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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
P P 0.1023 0.0942
;
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)
;

#==============================================================================
# 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
Ru1 Ru 0.02205(3) 0.74007(2) 0.666399(19) 0.02339(11) Uani 1.0 2 d . . .
P1 P 0.46974(11) 0.76500(10) 1.10377(7) 0.0379(3) Uani 1.0 2 d . . .
F1 F 0.3169(3) 0.7694(3) 1.1017(2) 0.0569(8) Uani 1.0 2 d . . .
F2 F 0.4724(4) 0.8306(4) 1.0086(3) 0.0843(12) Uani 1.0 2 d . . .
F3 F 0.4443(3) 0.8792(3) 1.1465(3) 0.0778(11) Uani 1.0 2 d . . .
F4 F 0.4978(3) 0.6508(3) 1.0584(2) 0.0619(9) Uani 1.0 2 d . . .
F5 F 0.4671(3) 0.6942(3) 1.19678(19) 0.0663(9) Uani 1.0 2 d . . .
F6 F 0.6224(3) 0.7577(3) 1.1061(2) 0.0588(8) Uani 1.0 2 d . . .
O1 O -0.0984(3) 0.7486(3) 0.56086(17) 0.0325(7) Uani 1.0 2 d . . .
O2 O 0.4086(6) 1.0909(5) 0.6371(4) 0.1011(17) Uani 1.0 2 d . . .
O3 O 0.0122(18) 0.9833(15) 0.9536(10) 0.158(6) Uiso 0.5000 2 d . . .
N1 N -0.0326(3) 0.9050(3) 0.6754(2) 0.0269(7) Uani 1.0 2 d . . .
N2 N 0.1248(4) 0.9283(3) 0.5686(2) 0.0284(7) Uani 1.0 2 d . . .
N3 N 0.2556(4) 0.7972(3) 0.5113(2) 0.0298(8) Uani 1.0 2 d . . .
N4 N -0.1815(4) 0.8548(3) 0.7792(3) 0.0372(9) Uani 1.0 2 d . . .
N5 N -0.2063(4) 0.6851(4) 0.8233(3) 0.0402(9) Uani 1.0 2 d . . .
N6 N 0.1526(4) 0.7071(3) 0.7625(2) 0.0273(7) Uani 1.0 2 d . . .
N7 N 0.0880(3) 0.5703(3) 0.6627(2) 0.0252(7) Uani 1.0 2 d . . .
C1 C 0.1531(4) 0.8120(3) 0.5719(3) 0.0240(8) Uani 1.0 2 d . . .
C2 C -0.1321(4) 0.7438(4) 0.7642(3) 0.0315(9) Uani 1.0 2 d . . .
C3 C 0.2057(5) 0.9816(4) 0.5087(3) 0.0380(10) Uani 1.0 2 d . . .
C4 C 0.2877(5) 0.8996(4) 0.4733(3) 0.0379(10) Uani 1.0 2 d . . .
C5 C -0.2821(5) 0.8619(5) 0.8438(4) 0.0530(14) Uani 1.0 2 d . . .
C6 C -0.2972(6) 0.7574(5) 0.8709(4) 0.0573(15) Uani 1.0 2 d . . .
C7 C 0.0278(4) 0.9805(3) 0.6245(3) 0.0284(9) Uani 1.0 2 d . . .
C8 C -0.0031(5) 1.0945(4) 0.6303(3) 0.0390(10) Uani 1.0 2 d . . .
C9 C -0.0994(6) 1.1308(4) 0.6929(4) 0.0486(13) Uani 1.0 2 d . . .
C10 C -0.1646(5) 1.0553(4) 0.7446(3) 0.0458(12) Uani 1.0 2 d . . .
C11 C -0.1279(5) 0.9429(4) 0.7331(3) 0.0342(10) Uani 1.0 2 d . . .
C12 C 0.3316(5) 0.6865(4) 0.4891(3) 0.0383(10) Uani 1.0 2 d . . .
C13 C 0.2375(5) 0.6166(4) 0.4637(3) 0.0460(12) Uani 1.0 2 d . . .
C14 C 0.4292(5) 0.7040(5) 0.4121(4) 0.0530(14) Uani 1.0 2 d . . .
C15 C 0.4050(5) 0.6337(5) 0.5695(4) 0.0499(13) Uani 1.0 2 d . . .
C16 C -0.1925(5) 0.5596(4) 0.8402(4) 0.0490(13) Uani 1.0 2 d . . .
C17 C -0.2160(6) 0.5127(5) 0.7578(4) 0.0645(16) Uani 1.0 2 d . . .
C18 C -0.2920(7) 0.5273(6) 0.9122(5) 0.086(3) Uani 1.0 2 d . . .
C19 C -0.0586(6) 0.5154(5) 0.8715(4) 0.0589(15) Uani 1.0 2 d . . .
C20 C 0.2216(4) 0.6005(4) 0.7718(3) 0.0318(9) Uani 1.0 2 d . . .
C21 C 0.3132(5) 0.5689(4) 0.8346(3) 0.0416(11) Uani 1.0 2 d . . .
C22 C 0.3317(5) 0.6443(5) 0.8898(3) 0.0459(12) Uani 1.0 2 d . . .
C23 C 0.2581(5) 0.7517(4) 0.8820(3) 0.0433(11) Uani 1.0 2 d . . .
C24 C 0.1708(5) 0.7794(4) 0.8180(3) 0.0349(10) Uani 1.0 2 d . . .
C25 C 0.1869(4) 0.5239(4) 0.7149(3) 0.0305(9) Uani 1.0 2 d . . .
C26 C 0.2446(5) 0.4113(4) 0.7137(3) 0.0395(11) Uani 1.0 2 d . . .
C27 C 0.1993(5) 0.3460(4) 0.6594(3) 0.0417(11) Uani 1.0 2 d . . .
C28 C 0.0988(5) 0.3923(4) 0.6084(3) 0.0382(10) Uani 1.0 2 d . . .
C29 C 0.0457(4) 0.5036(3) 0.6119(3) 0.0295(9) Uani 1.0 2 d . . .
C30 C -0.2223(5) 0.7427(4) 0.5742(4) 0.0480(12) Uani 1.0 2 d . . .
C31 C 0.4479(8) 0.8971(7) 0.6812(6) 0.100(3) Uani 1.0 2 d . . .
C32 C 0.3916(7) 1.0134(6) 0.6955(5) 0.0681(17) Uani 1.0 2 d . . .
C33 C 0.3126(8) 1.0372(6) 0.7757(5) 0.078(2) Uani 1.0 2 d . . .
C34 C 0.0726(19) 1.0838(19) 0.9604(15) 0.243(9) Uiso 1.0 2 d . . .
C35A C 0.040(3) 1.185(3) 0.9087(18) 0.144(9) Uiso 0.5000 2 d . . .
C35B C 0.052(3) 1.189(3) 0.9728(17) 0.133(8) Uiso 0.5000 2 d . . .
H3 H 0.2031 1.0601 0.4956 0.0456 Uiso 1.0 2 calc R . .
H4 H 0.3559 0.9090 0.4300 0.0454 Uiso 1.0 2 calc R . .
H5 H -0.3307 0.9284 0.8644 0.0636 Uiso 1.0 2 calc R . .
H6 H -0.3590 0.7355 0.9151 0.0688 Uiso 1.0 2 calc R . .
H8 H 0.0398 1.1461 0.5930 0.0468 Uiso 1.0 2 calc R . .
H9 H -0.1209 1.2085 0.7004 0.0584 Uiso 1.0 2 calc R . .
H10 H -0.2323 1.0799 0.7865 0.0549 Uiso 1.0 2 calc R . .
H13A H 0.2126 0.6423 0.4038 0.0552 Uiso 1.0 2 calc R . .
H13B H 0.1601 0.6244 0.5041 0.0552 Uiso 1.0 2 calc R . .
H13C H 0.2791 0.5376 0.4666 0.0552 Uiso 1.0 2 calc R . .
H14A H 0.3843 0.7489 0.3632 0.0636 Uiso 1.0 2 calc R . .
H14B H 0.4711 0.6310 0.3937 0.0636 Uiso 1.0 2 calc R . .
H14C H 0.4951 0.7433 0.4299 0.0636 Uiso 1.0 2 calc R . .
H15A H 0.3434 0.6282 0.6205 0.0599 Uiso 1.0 2 calc R . .
H15B H 0.4677 0.6804 0.5805 0.0599 Uiso 1.0 2 calc R . .
H15C H 0.4509 0.5585 0.5588 0.0599 Uiso 1.0 2 calc R . .
H17A H -0.1550 0.5354 0.7103 0.0774 Uiso 1.0 2 calc R . .
H17B H -0.3051 0.5415 0.7418 0.0774 Uiso 1.0 2 calc R . .
H17C H -0.2031 0.4307 0.7678 0.0774 Uiso 1.0 2 calc R . .
H18A H -0.3795 0.5613 0.8954 0.1037 Uiso 1.0 2 calc R . .
H18B H -0.2755 0.5544 0.9671 0.1037 Uiso 1.0 2 calc R . .
H18C H -0.2850 0.4455 0.9204 0.1037 Uiso 1.0 2 calc R . .
H19A H -0.0506 0.5439 0.9275 0.0707 Uiso 1.0 2 calc R . .
H19B H 0.0066 0.5403 0.8280 0.0707 Uiso 1.0 2 calc R . .
H19C H -0.0448 0.4332 0.8793 0.0707 Uiso 1.0 2 calc R . .
H21 H 0.3626 0.4954 0.8390 0.0499 Uiso 1.0 2 calc R . .
H22 H 0.3938 0.6237 0.9328 0.0551 Uiso 1.0 2 calc R . .
H23 H 0.2682 0.8049 0.9204 0.0520 Uiso 1.0 2 calc R . .
H24 H 0.1212 0.8529 0.8128 0.0418 Uiso 1.0 2 calc R . .
H26 H 0.3139 0.3801 0.7498 0.0474 Uiso 1.0 2 calc R . .
H27 H 0.2378 0.2695 0.6574 0.0501 Uiso 1.0 2 calc R . .
H28 H 0.0661 0.3482 0.5712 0.0458 Uiso 1.0 2 calc R . .
H29 H -0.0245 0.5347 0.5764 0.0354 Uiso 1.0 2 calc R . .
H30A H -0.2322 0.6664 0.5982 0.0576 Uiso 1.0 2 calc R . .
H30B H -0.2642 0.7614 0.5186 0.0576 Uiso 1.0 2 calc R . .
H30C H -0.2629 0.7958 0.6158 0.0576 Uiso 1.0 2 calc R . .
H31A H 0.4925 0.8952 0.6228 0.1206 Uiso 1.0 2 calc R . .
H31B H 0.3787 0.8519 0.6857 0.1206 Uiso 1.0 2 calc R . .
H31C H 0.5101 0.8665 0.7256 0.1206 Uiso 1.0 2 calc R . .
H33A H 0.2242 1.0715 0.7610 0.0938 Uiso 1.0 2 calc R . .
H33B H 0.3501 1.0889 0.8063 0.0938 Uiso 1.0 2 calc R . .
H33C H 0.3102 0.9671 0.8136 0.0938 Uiso 1.0 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  '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
Ru1 O1 2.121(3) yes . .
Ru1 N1 2.006(3) yes . .
Ru1 N6 2.056(4) yes . .
Ru1 N7 2.066(3) yes . .
Ru1 C1 2.142(4) yes . .
Ru1 C2 2.116(4) yes . .
P1 F1 1.598(3) yes . .
P1 F2 1.588(4) yes . .
P1 F3 1.577(4) yes . .
P1 F4 1.597(4) yes . .
P1 F5 1.586(4) yes . .
P1 F6 1.591(4) yes . .
O1 C30 1.313(7) yes . .
O2 C32 1.253(9) yes . .
O3 O3 1.52(3) yes . 2_577
O3 C34 1.49(3) yes . .
O3 C34 1.74(3) yes . 2_577
N1 C7 1.350(5) yes . .
N1 C11 1.337(5) yes . .
N2 C1 1.391(5) yes . .
N2 C3 1.387(6) yes . .
N2 C7 1.389(5) yes . .
N3 C1 1.365(5) yes . .
N3 C4 1.401(6) yes . .
N3 C12 1.499(6) yes . .
N4 C2 1.396(6) yes . .
N4 C5 1.387(6) yes . .
N4 C11 1.396(6) yes . .
N5 C2 1.370(6) yes . .
N5 C6 1.399(7) yes . .
N5 C16 1.503(7) yes . .
N6 C20 1.368(5) yes . .
N6 C24 1.341(6) yes . .
N7 C25 1.367(5) yes . .
N7 C29 1.342(6) yes . .
C3 C4 1.332(6) yes . .
C5 C6 1.326(8) yes . .
C7 C8 1.380(6) yes . .
C8 C9 1.387(7) yes . .
C9 C10 1.384(7) yes . .
C10 C11 1.383(7) yes . .
C12 C13 1.514(8) yes . .
C12 C14 1.523(7) yes . .
C12 C15 1.528(7) yes . .
C16 C17 1.504(9) yes . .
C16 C18 1.527(9) yes . .
C16 C19 1.510(8) yes . .
C20 C21 1.394(7) yes . .
C20 C25 1.459(7) yes . .
C21 C22 1.367(8) yes . .
C22 C23 1.393(7) yes . .
C23 C24 1.374(7) yes . .
C25 C26 1.399(6) yes . .
C26 C27 1.381(8) yes . .
C27 C28 1.367(7) yes . .
C28 C29 1.376(6) yes . .
C31 C32 1.469(11) yes . .
C32 C33 1.456(10) yes . .
C34 C35A 1.39(4) yes . .
C34 C35B 1.29(4) yes . .
C35A C35B 1.01(4) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 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
O1 Ru1 N1 90.82(12) yes . . .
O1 Ru1 N6 170.78(12) yes . . .
O1 Ru1 N7 92.92(12) yes . . .
O1 Ru1 C1 85.79(13) yes . . .
O1 Ru1 C2 94.70(15) yes . . .
N1 Ru1 N6 98.07(14) yes . . .
N1 Ru1 N7 176.17(14) yes . . .
N1 Ru1 C1 77.39(13) yes . . .
N1 Ru1 C2 77.76(14) yes . . .
N6 Ru1 N7 78.16(13) yes . . .
N6 Ru1 C1 93.74(14) yes . . .
N6 Ru1 C2 89.59(15) yes . . .
N7 Ru1 C1 102.10(13) yes . . .
N7 Ru1 C2 102.69(14) yes . . .
C1 Ru1 C2 155.15(15) yes . . .
F1 P1 F2 90.05(18) yes . . .
F1 P1 F3 90.11(18) yes . . .
F1 P1 F4 90.71(18) yes . . .
F1 P1 F5 89.51(17) yes . . .
F1 P1 F6 178.75(19) yes . . .
F2 P1 F3 90.7(2) yes . . .
F2 P1 F4 88.09(19) yes . . .
F2 P1 F5 177.3(3) yes . . .
F2 P1 F6 90.59(19) yes . . .
F3 P1 F4 178.50(19) yes . . .
F3 P1 F5 92.0(2) yes . . .
F3 P1 F6 90.96(19) yes . . .
F4 P1 F5 89.28(18) yes . . .
F4 P1 F6 88.24(18) yes . . .
F5 P1 F6 89.80(18) yes . . .
Ru1 O1 C30 121.7(3) yes . . .
O3 O3 C34 70.6(14) yes 2_577 . .
O3 O3 C34 53.9(12) yes 2_577 . 2_577
C34 O3 C34 124.6(16) yes . . 2_577
Ru1 N1 C7 120.8(3) yes . . .
Ru1 N1 C11 120.9(3) yes . . .
C7 N1 C11 118.3(4) yes . . .
C1 N2 C3 113.2(3) yes . . .
C1 N2 C7 120.8(4) yes . . .
C3 N2 C7 126.0(4) yes . . .
C1 N3 C4 111.9(4) yes . . .
C1 N3 C12 125.7(4) yes . . .
C4 N3 C12 122.3(4) yes . . .
C2 N4 C5 111.9(4) yes . . .
C2 N4 C11 120.6(4) yes . . .
C5 N4 C11 127.5(4) yes . . .
C2 N5 C6 111.1(4) yes . . .
C2 N5 C16 126.5(4) yes . . .
C6 N5 C16 122.3(4) yes . . .
Ru1 N6 C20 116.1(3) yes . . .
Ru1 N6 C24 125.5(3) yes . . .
C20 N6 C24 118.4(4) yes . . .
Ru1 N7 C25 116.1(3) yes . . .
Ru1 N7 C29 126.0(3) yes . . .
C25 N7 C29 117.8(4) yes . . .
Ru1 C1 N2 109.5(3) yes . . .
Ru1 C1 N3 149.0(3) yes . . .
N2 C1 N3 101.5(3) yes . . .
Ru1 C2 N4 109.6(3) yes . . .
Ru1 C2 N5 148.0(3) yes . . .
N4 C2 N5 102.3(4) yes . . .
N2 C3 C4 105.5(4) yes . . .
N3 C4 C3 107.9(4) yes . . .
N4 C5 C6 106.4(5) yes . . .
N5 C6 C5 108.2(5) yes . . .
N1 C7 N2 111.4(4) yes . . .
N1 C7 C8 123.0(4) yes . . .
N2 C7 C8 125.5(4) yes . . .
C7 C8 C9 117.3(4) yes . . .
C8 C9 C10 120.8(5) yes . . .
C9 C10 C11 117.6(5) yes . . .
N1 C11 N4 111.2(4) yes . . .
N1 C11 C10 122.9(4) yes . . .
N4 C11 C10 125.9(4) yes . . .
N3 C12 C13 108.1(4) yes . . .
N3 C12 C14 110.1(4) yes . . .
N3 C12 C15 107.2(4) yes . . .
C13 C12 C14 109.0(4) yes . . .
C13 C12 C15 113.3(4) yes . . .
C14 C12 C15 108.9(4) yes . . .
N5 C16 C17 109.2(4) yes . . .
N5 C16 C18 110.4(5) yes . . .
N5 C16 C19 107.7(5) yes . . .
C17 C16 C18 108.5(6) yes . . .
C17 C16 C19 112.7(5) yes . . .
C18 C16 C19 108.3(5) yes . . .
N6 C20 C21 121.0(4) yes . . .
N6 C20 C25 115.0(4) yes . . .
C21 C20 C25 123.9(4) yes . . .
C20 C21 C22 119.7(4) yes . . .
C21 C22 C23 119.1(5) yes . . .
C22 C23 C24 119.0(5) yes . . .
N6 C24 C23 122.8(4) yes . . .
N7 C25 C20 114.2(4) yes . . .
N7 C25 C26 121.1(4) yes . . .
C20 C25 C26 124.6(4) yes . . .
C25 C26 C27 119.1(4) yes . . .
C26 C27 C28 119.6(4) yes . . .
C27 C28 C29 119.1(5) yes . . .
N7 C29 C28 123.3(4) yes . . .
O2 C32 C31 119.4(7) yes . . .
O2 C32 C33 120.7(6) yes . . .
C31 C32 C33 119.8(6) yes . . .
O3 C34 O3 55.4(11) yes . . 2_577
O3 C34 C35A 123(2) yes . . .
O3 C34 C35B 146(2) yes . . .
O3 C34 C35A 132.1(18) yes 2_577 . .
O3 C34 C35B 106.2(18) yes 2_577 . .
C35A C34 C35B 44.1(18) yes . . .
C34 C35A C35B 63(3) yes . . .
C34 C35B C35A 73(3) yes . . .
N2 C3 H3 127.233 no . . .
C4 C3 H3 127.222 no . . .
N3 C4 H4 126.075 no . . .
C3 C4 H4 126.063 no . . .
N4 C5 H5 126.786 no . . .
C6 C5 H5 126.774 no . . .
N5 C6 H6 125.919 no . . .
C5 C6 H6 125.910 no . . .
C7 C8 H8 121.378 no . . .
C9 C8 H8 121.367 no . . .
C8 C9 H9 119.607 no . . .
C10 C9 H9 119.600 no . . .
C9 C10 H10 121.176 no . . .
C11 C10 H10 121.181 no . . .
C12 C13 H13A 109.474 no . . .
C12 C13 H13B 109.476 no . . .
C12 C13 H13C 109.470 no . . .
H13A C13 H13B 109.476 no . . .
H13A C13 H13C 109.461 no . . .
H13B C13 H13C 109.470 no . . .
C12 C14 H14A 109.472 no . . .
C12 C14 H14B 109.474 no . . .
C12 C14 H14C 109.474 no . . .
H14A C14 H14B 109.467 no . . .
H14A C14 H14C 109.468 no . . .
H14B C14 H14C 109.472 no . . .
C12 C15 H15A 109.465 no . . .
C12 C15 H15B 109.470 no . . .
C12 C15 H15C 109.469 no . . .
H15A C15 H15B 109.466 no . . .
H15A C15 H15C 109.476 no . . .
H15B C15 H15C 109.483 no . . .
C16 C17 H17A 109.472 no . . .
C16 C17 H17B 109.465 no . . .
C16 C17 H17C 109.465 no . . .
H17A C17 H17B 109.473 no . . .
H17A C17 H17C 109.482 no . . .
H17B C17 H17C 109.471 no . . .
C16 C18 H18A 109.472 no . . .
C16 C18 H18B 109.471 no . . .
C16 C18 H18C 109.477 no . . .
H18A C18 H18B 109.470 no . . .
H18A C18 H18C 109.469 no . . .
H18B C18 H18C 109.467 no . . .
C16 C19 H19A 109.469 no . . .
C16 C19 H19B 109.472 no . . .
C16 C19 H19C 109.474 no . . .
H19A C19 H19B 109.471 no . . .
H19A C19 H19C 109.470 no . . .
H19B C19 H19C 109.471 no . . .
C20 C21 H21 120.153 no . . .
C22 C21 H21 120.148 no . . .
C21 C22 H22 120.443 no . . .
C23 C22 H22 120.446 no . . .
C22 C23 H23 120.519 no . . .
C24 C23 H23 120.524 no . . .
N6 C24 H24 118.606 no . . .
C23 C24 H24 118.616 no . . .
C25 C26 H26 120.453 no . . .
C27 C26 H26 120.450 no . . .
C26 C27 H27 120.208 no . . .
C28 C27 H27 120.217 no . . .
C27 C28 H28 120.481 no . . .
C29 C28 H28 120.468 no . . .
N7 C29 H29 118.343 no . . .
C28 C29 H29 118.352 no . . .
O1 C30 H30A 109.467 no . . .
O1 C30 H30B 109.477 no . . .
O1 C30 H30C 109.470 no . . .
H30A C30 H30B 109.472 no . . .
H30A C30 H30C 109.462 no . . .
H30B C30 H30C 109.479 no . . .
C32 C31 H31A 109.473 no . . .
C32 C31 H31B 109.471 no . . .
C32 C31 H31C 109.474 no . . .
H31A C31 H31B 109.474 no . . .
H31A C31 H31C 109.474 no . . .
H31B C31 H31C 109.462 no . . .
C32 C33 H33A 109.466 no . . .
C32 C33 H33B 109.470 no . . .
C32 C33 H33C 109.468 no . . .
H33A C33 H33B 109.479 no . . .
H33A C33 H33C 109.476 no . . .
H33B C33 H33C 109.467 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ru1 N1 C7 -85.1(3) no . . . .
O1 Ru1 N1 C11 96.3(3) no . . . .
N1 Ru1 O1 C30 -84.6(2) no . . . .
O1 Ru1 N7 C25 171.9(2) no . . . .
O1 Ru1 N7 C29 -5.6(3) no . . . .
N7 Ru1 O1 C30 96.2(2) no . . . .
O1 Ru1 C1 N2 90.2(3) no . . . .
O1 Ru1 C1 N3 -90.4(5) no . . . .
C1 Ru1 O1 C30 -161.9(2) no . . . .
O1 Ru1 C2 N4 -90.3(3) no . . . .
O1 Ru1 C2 N5 92.5(6) no . . . .
C2 Ru1 O1 C30 -6.8(3) no . . . .
N1 Ru1 N6 C20 -174.6(2) no . . . .
N1 Ru1 N6 C24 8.3(3) no . . . .
N6 Ru1 N1 C7 92.4(3) no . . . .
N6 Ru1 N1 C11 -86.1(3) no . . . .
N1 Ru1 C1 N2 -1.6(2) no . . . .
N1 Ru1 C1 N3 177.8(6) no . . . .
C1 Ru1 N1 C7 0.4(3) no . . . .
C1 Ru1 N1 C11 -178.2(3) no . . . .
N1 Ru1 C2 N4 -0.4(3) no . . . .
N1 Ru1 C2 N5 -177.7(6) no . . . .
C2 Ru1 N1 C7 -179.7(3) no . . . .
C2 Ru1 N1 C11 1.7(3) no . . . .
N6 Ru1 N7 C25 -5.72(19) no . . . .
N6 Ru1 N7 C29 176.7(3) no . . . .
N7 Ru1 N6 C20 4.8(2) no . . . .
N7 Ru1 N6 C24 -172.3(3) no . . . .
N6 Ru1 C1 N2 -99.0(3) no . . . .
N6 Ru1 C1 N3 80.4(5) no . . . .
C1 Ru1 N6 C20 -96.8(3) no . . . .
C1 Ru1 N6 C24 86.1(3) no . . . .
N6 Ru1 C2 N4 97.9(3) no . . . .
N6 Ru1 C2 N5 -79.4(6) no . . . .
C2 Ru1 N6 C20 107.8(3) no . . . .
C2 Ru1 N6 C24 -69.2(3) no . . . .
N7 Ru1 C1 N2 -177.7(2) no . . . .
N7 Ru1 C1 N3 1.7(6) no . . . .
C1 Ru1 N7 C25 85.6(3) no . . . .
C1 Ru1 N7 C29 -91.9(3) no . . . .
N7 Ru1 C2 N4 175.7(3) no . . . .
N7 Ru1 C2 N5 -1.6(6) no . . . .
C2 Ru1 N7 C25 -92.6(3) no . . . .
C2 Ru1 N7 C29 89.9(3) no . . . .
C1 Ru1 C2 N4 -0.1(6) no . . . .
C1 Ru1 C2 N5 -177.4(4) no . . . .
C2 Ru1 C1 N2 -1.9(5) no . . . .
C2 Ru1 C1 N3 177.5(4) no . . . .
O3 O3 C34 O3 0.0(7) no 2_577 . . 2_577
O3 O3 C34 C35A -121.4(18) no 2_577 . . .
O3 O3 C34 C35B -66(3) no 2_577 . . .
C34 O3 O3 C34 180(1223369) no . . 2_577 2_577
C34 O3 O3 C34 0.0(8) no . . 2_577 .
O3 O3 C34 O3 0.0(8) no 2_577 . 2_577 2_577
O3 O3 C34 C35A -106(3) no 2_577 . 2_577 2_577
O3 O3 C34 C35B -147.6(18) no 2_577 . 2_577 2_577
C34 O3 O3 C34 0.0(8) no 2_577 . 2_577 2_577
C34 O3 O3 C34 -180(1111444) no 2_577 . 2_577 .
C34 O3 C34 O3 0.0(15) no . . 2_577 2_577
C34 O3 C34 C35A -106(3) no . . 2_577 2_577
C34 O3 C34 C35B -147.6(16) no . . 2_577 2_577
C34 O3 C34 O3 0.0(13) no 2_577 . . 2_577
C34 O3 C34 C35A -121.4(18) no 2_577 . . .
C34 O3 C34 C35B -66(4) no 2_577 . . .
Ru1 N1 C7 N2 0.9(5) no . . . .
Ru1 N1 C7 C8 -177.7(3) no . . . .
Ru1 N1 C11 N4 -2.4(5) no . . . .
Ru1 N1 C11 C10 176.8(3) no . . . .
C7 N1 C11 N4 178.9(4) no . . . .
C7 N1 C11 C10 -1.8(6) no . . . .
C11 N1 C7 N2 179.5(4) no . . . .
C11 N1 C7 C8 0.9(6) no . . . .
C1 N2 C3 C4 -0.5(5) no . . . .
C3 N2 C1 Ru1 180.0(3) no . . . .
C3 N2 C1 N3 0.3(5) no . . . .
C1 N2 C7 N1 -2.5(5) no . . . .
C1 N2 C7 C8 176.0(4) no . . . .
C7 N2 C1 Ru1 2.8(5) no . . . .
C7 N2 C1 N3 -176.9(4) no . . . .
C3 N2 C7 N1 -179.4(4) no . . . .
C3 N2 C7 C8 -0.8(7) no . . . .
C7 N2 C3 C4 176.5(4) no . . . .
C1 N3 C4 C3 -0.3(5) no . . . .
C4 N3 C1 Ru1 -179.4(5) no . . . .
C4 N3 C1 N2 0.0(4) no . . . .
C1 N3 C12 C13 55.2(5) no . . . .
C1 N3 C12 C14 174.3(4) no . . . .
C1 N3 C12 C15 -67.4(5) no . . . .
C12 N3 C1 Ru1 -2.2(8) no . . . .
C12 N3 C1 N2 177.2(4) no . . . .
C4 N3 C12 C13 -127.9(4) no . . . .
C4 N3 C12 C14 -8.8(6) no . . . .
C4 N3 C12 C15 109.6(4) no . . . .
C12 N3 C4 C3 -177.7(4) no . . . .
C2 N4 C5 C6 0.6(6) no . . . .
C5 N4 C2 Ru1 -179.3(4) no . . . .
C5 N4 C2 N5 -0.8(5) no . . . .
C2 N4 C11 N1 2.0(6) no . . . .
C2 N4 C11 C10 -177.2(4) no . . . .
C11 N4 C2 Ru1 -0.7(5) no . . . .
C11 N4 C2 N5 177.8(4) no . . . .
C5 N4 C11 N1 -179.7(4) no . . . .
C5 N4 C11 C10 1.1(8) no . . . .
C11 N4 C5 C6 -177.9(4) no . . . .
C2 N5 C6 C5 -0.4(6) no . . . .
C6 N5 C2 Ru1 178.0(5) no . . . .
C6 N5 C2 N4 0.7(5) no . . . .
C2 N5 C16 C17 -61.8(6) no . . . .
C2 N5 C16 C18 178.9(4) no . . . .
C2 N5 C16 C19 60.9(6) no . . . .
C16 N5 C2 Ru1 0.5(9) no . . . .
C16 N5 C2 N4 -176.9(4) no . . . .
C6 N5 C16 C17 120.8(5) no . . . .
C6 N5 C16 C18 1.6(7) no . . . .
C6 N5 C16 C19 -116.4(5) no . . . .
C16 N5 C6 C5 177.3(4) no . . . .
Ru1 N6 C20 C21 179.7(3) no . . . .
Ru1 N6 C20 C25 -3.2(4) no . . . .
Ru1 N6 C24 C23 178.8(3) no . . . .
C20 N6 C24 C23 1.8(6) no . . . .
C24 N6 C20 C21 -3.0(6) no . . . .
C24 N6 C20 C25 174.1(4) no . . . .
Ru1 N7 C25 C20 5.7(4) no . . . .
Ru1 N7 C25 C26 -176.1(3) no . . . .
Ru1 N7 C29 C28 176.0(3) no . . . .
C25 N7 C29 C28 -1.5(6) no . . . .
C29 N7 C25 C20 -176.5(3) no . . . .
C29 N7 C25 C26 1.7(5) no . . . .
N2 C3 C4 N3 0.5(5) no . . . .
N4 C5 C6 N5 -0.1(6) no . . . .
N1 C7 C8 C9 1.2(7) no . . . .
N2 C7 C8 C9 -177.2(4) no . . . .
C7 C8 C9 C10 -2.5(8) no . . . .
C8 C9 C10 C11 1.7(8) no . . . .
C9 C10 C11 N1 0.5(7) no . . . .
C9 C10 C11 N4 179.7(5) no . . . .
N6 C20 C21 C22 2.2(6) no . . . .
N6 C20 C25 N7 -1.6(5) no . . . .
N6 C20 C25 C26 -179.8(3) no . . . .
C21 C20 C25 N7 175.4(4) no . . . .
C21 C20 C25 C26 -2.8(7) no . . . .
C25 C20 C21 C22 -174.6(4) no . . . .
C20 C21 C22 C23 -0.0(7) no . . . .
C21 C22 C23 C24 -1.2(7) no . . . .
C22 C23 C24 N6 0.3(7) no . . . .
N7 C25 C26 C27 -0.7(6) no . . . .
C20 C25 C26 C27 177.3(4) no . . . .
C25 C26 C27 C28 -0.5(7) no . . . .
C26 C27 C28 C29 0.7(7) no . . . .
C27 C28 C29 N7 0.4(7) no . . . .
O3 C34 C35A C35B 138(2) no . . . .
O3 C34 C35B C35A -83(4) no . . . .
O3 C34 C35A C35B 67(3) no 2_577 . . .
O3 C34 C35B C35A -134.6(16) no 2_577 . . .
C35A C34 C35B C35A 0.0(16) no . . . .
C35B C34 C35A C35B 0.0(16) no . . . .
C34 C35A C35B C34 0.0(9) 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
O1 N2 3.496(5) no . .
O1 C7 3.587(6) no . .
O1 C29 3.141(5) no . .
N1 C3 3.597(6) no . .
N1 C5 3.594(6) no . .
N1 C9 2.754(6) no . .
N1 C24 3.249(6) no . .
N1 C30 3.593(7) no . .
N2 C11 3.508(6) no . .
N3 C7 3.469(5) no . .
N4 C7 3.515(6) no . .
N5 C11 3.493(6) no . .
N6 C22 2.776(6) no . .
N7 C13 3.361(6) no . .
N7 C17 3.550(7) no . .
N7 C19 3.494(7) no . .
N7 C27 2.777(5) no . .
C1 C13 3.022(6) no . .
C1 C15 3.108(6) no . .
C2 C17 3.109(8) no . .
C2 C19 3.076(7) no . .
C2 C24 3.462(7) no . .
C2 C30 3.150(7) no . .
C3 C8 3.006(7) no . .
C4 C7 3.514(6) no . .
C4 C13 3.600(7) no . .
C4 C14 2.791(7) no . .
C4 C15 3.462(7) no . .
C5 C10 3.051(8) no . .
C6 C11 3.533(7) no . .
C6 C17 3.559(9) no . .
C6 C18 2.794(9) no . .
C6 C19 3.511(8) no . .
C7 C10 2.729(6) no . .
C8 C11 2.736(7) no . .
C13 C29 3.266(7) no . .
C15 C20 3.546(7) no . .
C15 C25 3.407(7) no . .
C17 C29 3.396(8) no . .
C19 C20 3.472(7) no . .
C19 C25 3.387(7) no . .
C20 C23 2.736(7) no . .
C21 C24 2.724(6) no . .
C21 C26 3.032(8) no . .
C25 C28 2.736(7) no . .
C26 C29 2.717(6) no . .
F1 C10 3.467(6) no . 2_577
F1 C23 3.524(6) no . .
F2 C5 3.503(6) no . 1_655
F2 C6 3.155(7) no . 1_655
F2 C23 3.419(7) no . .
F3 C5 3.319(6) no . 2_577
F3 C10 3.274(6) no . 2_577
F3 C32 3.578(9) no . 2_677
F3 C33 3.270(9) no . 2_677
F4 C18 3.312(8) no . 1_655
F4 C18 3.294(9) no . 2_567
F4 C21 3.384(6) no . 2_667
F4 C22 3.259(7) no . .
F5 C14 3.319(6) no . 1_556
F5 C26 3.406(6) no . 2_667
F6 C26 3.491(6) no . 2_667
F6 C33 3.444(9) no . 2_677
O1 C3 3.360(5) no . 2_576
O1 C8 3.518(6) no . 2_576
O1 C28 3.280(6) no . 2_566
O2 C3 3.537(8) no . .
O2 C4 3.501(8) no . 2_676
O2 C14 3.254(8) no . 2_676
O2 C27 3.505(7) no . 1_565
O3 C24 3.525(17) no . .
N1 C3 3.506(6) no . 2_576
N2 N2 3.579(5) no . 2_576
N2 C7 3.468(5) no . 2_576
N2 C8 3.471(6) no . 2_576
N3 C8 3.545(6) no . 2_576
C1 C8 3.581(6) no . 2_576
C3 O1 3.360(5) no . 2_576
C3 O2 3.537(8) no . .
C3 N1 3.506(6) no . 2_576
C3 C7 3.260(7) no . 2_576
C3 C8 3.444(8) no . 2_576
C3 C30 3.483(7) no . 2_576
C4 O2 3.501(8) no . 2_676
C4 C8 3.486(7) no . 2_576
C4 C9 3.449(8) no . 2_576
C5 F2 3.503(6) no . 1_455
C5 F3 3.319(6) no . 2_577
C6 F2 3.155(7) no . 1_455
C7 N2 3.468(5) no . 2_576
C7 C3 3.260(7) no . 2_576
C8 O1 3.518(6) no . 2_576
C8 N2 3.471(6) no . 2_576
C8 N3 3.545(6) no . 2_576
C8 C1 3.581(6) no . 2_576
C8 C3 3.444(8) no . 2_576
C8 C4 3.486(7) no . 2_576
C9 C4 3.449(8) no . 2_576
C10 F1 3.467(6) no . 2_577
C10 F3 3.274(6) no . 2_577
C14 F5 3.319(6) no . 1_554
C14 O2 3.254(8) no . 2_676
C18 F4 3.312(8) no . 1_455
C18 F4 3.294(9) no . 2_567
C18 C22 3.533(9) no . 2_567
C21 F4 3.384(6) no . 2_667
C22 F4 3.259(7) no . .
C22 C18 3.533(9) no . 2_567
C23 F1 3.524(6) no . .
C23 F2 3.419(7) no . .
C24 O3 3.525(17) no . .
C26 F5 3.406(6) no . 2_667
C26 F6 3.491(6) no . 2_667
C27 O2 3.505(7) no . 1_545
C28 O1 3.280(6) no . 2_566
C28 C30 3.461(7) no . 2_566
C30 C3 3.483(7) no . 2_576
C30 C28 3.461(7) no . 2_566
C32 F3 3.578(9) no . 2_677
C33 F3 3.270(9) no . 2_677
C33 F6 3.444(9) no . 2_677
Ru1 H13B 3.1307 no . .
Ru1 H15A 3.4523 no . .
Ru1 H17A 3.3443 no . .
Ru1 H19B 3.2907 no . .
Ru1 H24 3.1058 no . .
Ru1 H29 3.1214 no . .
Ru1 H30A 3.2489 no . .
Ru1 H30C 3.0906 no . .
O1 H13B 2.9762 no . .
O1 H17A 3.3697 no . .
O1 H29 2.5716 no . .
O2 H31A 2.4174 no . .
O2 H31B 2.9865 no . .
O2 H31C 2.9688 no . .
O2 H33A 2.6253 no . .
O2 H33B 2.6242 no . .
O2 H33C 3.1424 no . .
N1 H8 3.2546 no . .
N1 H10 3.2417 no . .
N1 H24 2.7151 no . .
N1 H30C 3.2004 no . .
N2 H4 3.0907 no . .
N2 H8 2.7014 no . .
N3 H3 3.1353 no . .
N3 H13A 2.7629 no . .
N3 H13B 2.5033 no . .
N3 H13C 3.2735 no . .
N3 H14A 2.6232 no . .
N3 H14B 3.3189 no . .
N3 H14C 2.7203 no . .
N3 H15A 2.5890 no . .
N3 H15B 2.6517 no . .
N3 H15C 3.2902 no . .
N4 H6 3.0965 no . .
N4 H10 2.7116 no . .
N4 H24 3.2560 no . .
N4 H30C 2.9256 no . .
N5 H5 3.1308 no . .
N5 H17A 2.6182 no . .
N5 H17B 2.6580 no . .
N5 H17C 3.2999 no . .
N5 H18A 2.6598 no . .
N5 H18B 2.7028 no . .
N5 H18C 3.3301 no . .
N5 H19A 2.6453 no . .
N5 H19B 2.5880 no . .
N5 H19C 3.2873 no . .
N5 H30A 3.5335 no . .
N5 H30C 3.3796 no . .
N6 H15A 2.9634 no . .
N6 H19B 2.8072 no . .
N6 H21 3.2568 no . .
N6 H23 3.2337 no . .
N7 H13B 2.5445 no . .
N7 H13C 3.5047 no . .
N7 H15A 2.8961 no . .
N7 H17A 2.6887 no . .
N7 H19B 2.6228 no . .
N7 H26 3.2633 no . .
N7 H28 3.2395 no . .
N7 H30A 3.5398 no . .
C1 H3 3.2311 no . .
C1 H4 3.1998 no . .
C1 H13A 3.4411 no . .
C1 H13B 2.6037 no . .
C1 H15A 2.7983 no . .
C1 H15B 3.4100 no . .
C2 H5 3.2198 no . .
C2 H6 3.1933 no . .
C2 H17A 2.8143 no . .
C2 H17B 3.3726 no . .
C2 H19A 3.3454 no . .
C2 H19B 2.7606 no . .
C2 H24 3.3467 no . .
C2 H30A 3.1409 no . .
C2 H30C 2.7174 no . .
C3 H8 2.7757 no . .
C4 H14A 2.6518 no . .
C4 H14C 2.7173 no . .
C4 H15B 3.3369 no . .
C5 H10 2.8260 no . .
C6 H17B 3.4881 no . .
C6 H18A 2.6591 no . .
C6 H18B 2.7157 no . .
C6 H19A 3.4165 no . .
C7 H3 2.8029 no . .
C7 H9 3.2258 no . .
C7 H24 3.2675 no . .
C8 H3 2.8806 no . .
C8 H10 3.2718 no . .
C10 H5 2.9338 no . .
C10 H8 3.2724 no . .
C11 H5 2.8268 no . .
C11 H9 3.2294 no . .
C11 H24 2.9559 no . .
C11 H30C 3.2471 no . .
C12 H4 2.8074 no . .
C13 H14A 2.6987 no . .
C13 H14B 2.6216 no . .
C13 H14C 3.3209 no . .
C13 H15A 2.7674 no . .
C13 H15B 3.3726 no . .
C13 H15C 2.7198 no . .
C13 H29 3.3711 no . .
C14 H4 2.5178 no . .
C14 H13A 2.5343 no . .
C14 H13B 3.3054 no . .
C14 H13C 2.7968 no . .
C14 H15A 3.3317 no . .
C14 H15B 2.6312 no . .
C14 H15C 2.7055 no . .
C15 H13A 3.3609 no . .
C15 H13B 2.8609 no . .
C15 H13C 2.6332 no . .
C15 H14A 3.3290 no . .
C15 H14B 2.7388 no . .
C15 H14C 2.5989 no . .
C16 H6 2.8045 no . .
C17 H18A 2.6655 no . .
C17 H18B 3.3093 no . .
C17 H18C 2.6272 no . .
C17 H19A 3.3430 no . .
C17 H19B 2.7401 no . .
C17 H19C 2.6787 no . .
C17 H29 3.3177 no . .
C17 H30A 2.9118 no . .
C18 H6 2.5116 no . .
C18 H17A 3.3139 no . .
C18 H17B 2.6229 no . .
C18 H17C 2.6577 no . .
C18 H19A 2.6090 no . .
C18 H19B 3.3151 no . .
C18 H19C 2.6755 no . .
C19 H17A 2.7245 no . .
C19 H17B 3.3449 no . .
C19 H17C 2.6906 no . .
C19 H18A 3.3112 no . .
C19 H18B 2.6075 no . .
C19 H18C 2.6861 no . .
C20 H15A 2.5798 no . .
C20 H19B 2.5496 no . .
C20 H22 3.2509 no . .
C20 H24 3.1833 no . .
C20 H26 2.7366 no . .
C21 H15A 3.2934 no . .
C21 H19B 3.3086 no . .
C21 H23 3.2418 no . .
C21 H26 2.7691 no . .
C22 H24 3.2378 no . .
C23 H21 3.2434 no . .
C24 H22 3.2460 no . .
C25 H13B 3.3518 no . .
C25 H15A 2.5209 no . .
C25 H15C 3.5664 no . .
C25 H17A 3.5720 no . .
C25 H19B 2.4599 no . .
C25 H19C 3.5834 no . .
C25 H21 2.7142 no . .
C25 H27 3.2596 no . .
C25 H29 3.1764 no . .
C26 H15A 3.1599 no . .
C26 H19B 3.2109 no . .
C26 H21 2.7557 no . .
C26 H28 3.2377 no . .
C27 H29 3.2136 no . .
C28 H13B 3.2300 no . .
C28 H13C 3.3336 no . .
C28 H17A 3.2978 no . .
C28 H26 3.2354 no . .
C29 H13B 2.4710 no . .
C29 H13C 3.2280 no . .
C29 H17A 2.4904 no . .
C29 H17C 3.5600 no . .
C29 H19B 3.3889 no . .
C29 H27 3.2265 no . .
C29 H30A 3.2296 no . .
C30 H17A 3.1093 no . .
C30 H17B 3.5159 no . .
C30 H29 2.9742 no . .
C31 H33A 3.1429 no . .
C31 H33B 3.1720 no . .
C31 H33C 2.5377 no . .
C33 H31A 3.3357 no . .
C33 H31B 2.7360 no . .
C33 H31C 2.7892 no . .
H3 H4 2.4664 no . .
H3 H8 2.3617 no . .
H4 H14A 2.2686 no . .
H4 H14B 3.4778 no . .
H4 H14C 2.2710 no . .
H4 H15B 3.5086 no . .
H5 H6 2.4519 no . .
H5 H10 2.4244 no . .
H6 H18A 2.2271 no . .
H6 H18B 2.3011 no . .
H6 H18C 3.4710 no . .
H8 H9 2.3514 no . .
H9 H10 2.3452 no . .
H13A H14A 2.4043 no . .
H13A H14B 2.6835 no . .
H13A H14C 3.4733 no . .
H13A H15C 3.5362 no . .
H13B H14A 3.4954 no . .
H13B H14B 3.5632 no . .
H13B H15A 2.7446 no . .
H13B H15C 3.1726 no . .
H13B H29 2.5111 no . .
H13C H14A 3.1875 no . .
H13C H14B 2.6011 no . .
H13C H15A 2.8995 no . .
H13C H15B 3.5361 no . .
H13C H15C 2.4485 no . .
H13C H29 3.4853 no . .
H14A H15B 3.4975 no . .
H14B H15B 2.9993 no . .
H14B H15C 2.5981 no . .
H14C H15A 3.4930 no . .
H14C H15B 2.3681 no . .
H14C H15C 2.9021 no . .
H15A H21 3.5672 no . .
H15A H26 3.4719 no . .
H17A H18A 3.5500 no . .
H17A H18C 3.5377 no . .
H17A H19B 2.5931 no . .
H17A H19C 2.9820 no . .
H17A H29 2.3792 no . .
H17A H30A 2.3073 no . .
H17A H30C 3.3763 no . .
H17B H18A 2.4532 no . .
H17B H18B 3.5311 no . .
H17B H18C 2.8718 no . .
H17B H19C 3.5649 no . .
H17B H30A 2.6743 no . .
H17B H30C 3.5392 no . .
H17C H18A 2.9801 no . .
H17C H18B 3.5388 no . .
H17C H18C 2.4495 no . .
H17C H19A 3.5643 no . .
H17C H19B 3.0238 no . .
H17C H19C 2.4904 no . .
H17C H29 3.5892 no . .
H18A H19A 3.4930 no . .
H18A H19C 3.5811 no . .
H18B H19A 2.3738 no . .
H18B H19B 3.4988 no . .
H18B H19C 2.9175 no . .
H18C H19A 2.9359 no . .
H18C H19B 3.5898 no . .
H18C H19C 2.5296 no . .
H21 H22 2.3259 no . .
H21 H26 2.2196 no . .
H22 H23 2.3573 no . .
H23 H24 2.3116 no . .
H26 H27 2.3406 no . .
H27 H28 2.3267 no . .
H28 H29 2.3089 no . .
H29 H30A 2.4892 no . .
H29 H30B 3.4760 no . .
H31A H33C 3.4811 no . .
H31B H33A 3.1587 no . .
H31B H33B 3.5614 no . .
H31B H33C 2.5292 no . .
H31C H33A 3.5925 no . .
H31C H33B 3.2405 no . .
H31C H33C 2.5944 no . .
P1 H6 3.3082 no . 1_655
P1 H10 3.3147 no . 2_577
P1 H18C 3.5464 no . 2_567
P1 H21 3.3997 no . 2_667
P1 H22 3.5187 no . .
P1 H26 3.4439 no . 2_667
P1 H33B 3.2934 no . 2_677
F1 H9 3.5414 no . 2_577
F1 H10 2.6468 no . 2_577
F1 H17C 3.3062 no . 2_567
F1 H18C 2.7589 no . 2_567
F1 H22 3.2785 no . .
F1 H23 2.8487 no . .
F2 H5 3.1836 no . 1_655
F2 H6 2.4033 no . 1_655
F2 H22 3.1558 no . .
F2 H23 2.7105 no . .
F3 H5 2.4265 no . 2_577
F3 H10 2.3675 no . 2_577
F3 H14A 3.5851 no . 1_556
F3 H33B 2.4405 no . 2_677
F3 H33C 3.5715 no . 2_677
F4 H6 2.7717 no . 1_655
F4 H18A 2.9564 no . 1_655
F4 H18A 3.0481 no . 2_567
F4 H18B 2.8012 no . 1_655
F4 H18C 2.6821 no . 2_567
F4 H21 2.5726 no . 2_667
F4 H22 2.3782 no . .
F4 H22 3.3247 no . 2_667
F4 H23 3.4880 no . .
F5 H10 3.3689 no . 2_577
F5 H14A 2.7531 no . 1_556
F5 H14B 3.0438 no . 1_556
F5 H17B 3.5896 no . 2_567
F5 H17C 3.3697 no . 2_567
F5 H18C 3.4966 no . 2_567
F5 H21 2.7361 no . 2_667
F5 H26 2.4850 no . 2_667
F5 H33B 3.5242 no . 2_677
F6 H6 2.9707 no . 1_655
F6 H18B 3.4266 no . 1_655
F6 H21 3.0812 no . 2_667
F6 H26 2.6790 no . 2_667
F6 H33B 2.4941 no . 2_677
O1 H3 2.4850 no . 2_576
O1 H8 2.6428 no . 2_576
O1 H28 2.4343 no . 2_566
O2 H3 3.2836 no . .
O2 H4 2.5999 no . 2_676
O2 H14A 3.1689 no . 2_676
O2 H14C 2.4996 no . 2_676
O2 H27 2.5920 no . 1_565
O2 H30B 3.1496 no . 2_576
O3 H23 3.1847 no . .
O3 H24 2.8731 no . .
N1 H3 3.2490 no . 2_576
N2 H8 3.4307 no . 2_576
N2 H31B 3.2775 no . .
N3 H8 3.5314 no . 2_576
N3 H31A 3.5743 no . .
N3 H31B 3.2562 no . .
N4 H31C 3.3797 no . 1_455
N6 H31B 3.2699 no . .
C1 H8 3.3139 no . 2_576
C1 H31B 3.1935 no . .
C3 H30B 3.2698 no . 2_576
C3 H30C 3.2542 no . 2_576
C3 H31A 3.5464 no . .
C3 H31B 3.4687 no . .
C4 H31A 3.2652 no . .
C4 H31B 3.4385 no . .
C5 H31C 2.9409 no . 1_455
C6 H31C 3.1572 no . 1_455
C7 H3 3.3023 no . 2_576
C7 H33A 3.4557 no . .
C8 H13A 3.5606 no . 2_576
C8 H28 3.3086 no . 1_565
C8 H33A 3.1993 no . .
C9 H4 3.5453 no . 2_576
C9 H13A 3.0734 no . 2_576
C9 H14A 3.2260 no . 2_576
C9 H33A 3.5627 no . .
C10 H4 3.4280 no . 2_576
C10 H14A 3.3952 no . 2_576
C12 H15C 3.5304 no . 2_666
C13 H9 3.2824 no . 2_576
C13 H15C 3.5860 no . 2_666
C13 H28 3.2198 no . 2_566
C13 H29 3.2756 no . 2_566
C14 H15C 3.2153 no . 2_666
C15 H14B 3.2584 no . 2_666
C15 H15C 3.3120 no . 2_666
C15 H31B 3.3287 no . .
C17 H13A 3.2846 no . 2_566
C18 H22 3.2988 no . 1_455
C18 H22 3.0811 no . 2_567
C19 H19A 3.3457 no . 2_567
C21 H18A 3.4134 no . 1_655
C21 H18B 3.2713 no . 2_567
C22 H18A 3.0246 no . 1_655
C22 H18B 3.1840 no . 2_567
C22 H18C 3.0335 no . 2_567
C23 H31B 3.3624 no . .
C23 H33C 2.8427 no . .
C24 H31B 3.0388 no . .
C24 H33C 2.9176 no . .
C26 H14B 3.2780 no . 2_666
C27 H8 3.4746 no . 1_545
C27 H14B 3.5414 no . 2_666
C27 H14C 3.4251 no . 2_666
C27 H30B 3.1417 no . 2_566
C27 H33A 3.5021 no . 1_545
C28 H8 3.2057 no . 1_545
C28 H9 3.5935 no . 1_545
C28 H13A 3.3919 no . 2_566
C28 H13B 3.3870 no . 2_566
C28 H29 3.0067 no . 2_566
C28 H30A 3.4667 no . 2_566
C28 H30B 3.0752 no . 2_566
C29 H13A 3.5333 no . 2_566
C29 H13B 3.5697 no . 2_566
C29 H28 3.3477 no . 2_566
C29 H29 3.0196 no . 2_566
C30 H3 2.5523 no . 2_576
C30 H8 3.3836 no . 2_576
C30 H15B 3.4604 no . 1_455
C30 H28 2.8697 no . 2_566
C30 H31A 3.3068 no . 1_455
C31 H15B 3.1767 no . .
C31 H30C 3.1927 no . 1_655
C32 H4 3.3589 no . 2_676
C32 H27 3.2596 no . 1_565
C33 H23 3.4707 no . .
C33 H24 3.2436 no . .
C33 H27 3.1953 no . 1_565
C34 H33A 3.3443 no . .
C34 H33C 3.4474 no . .
C35A H19C 2.9923 no . 1_565
C35A H33A 3.1368 no . .
C35A H33B 3.5552 no . .
C35B H19C 3.1843 no . 1_565
H3 O1 2.4850 no . 2_576
H3 O2 3.2836 no . .
H3 N1 3.2490 no . 2_576
H3 C7 3.3023 no . 2_576
H3 C30 2.5523 no . 2_576
H3 H30A 3.5313 no . 2_576
H3 H30B 2.3560 no . 2_576
H3 H30C 2.4382 no . 2_576
H4 O2 2.5999 no . 2_676
H4 C9 3.5453 no . 2_576
H4 C10 3.4280 no . 2_576
H4 C32 3.3589 no . 2_676
H4 H30C 3.5587 no . 2_576
H4 H31A 3.3752 no . .
H4 H31A 3.0944 no . 2_676
H5 F2 3.1836 no . 1_455
H5 F3 2.4265 no . 2_577
H5 H31C 3.0543 no . 1_455
H6 P1 3.3082 no . 1_455
H6 F2 2.4033 no . 1_455
H6 F4 2.7717 no . 1_455
H6 F6 2.9707 no . 1_455
H6 H22 3.1168 no . 1_455
H6 H31C 3.4289 no . 1_455
H8 O1 2.6428 no . 2_576
H8 N2 3.4307 no . 2_576
H8 N3 3.5314 no . 2_576
H8 C1 3.3139 no . 2_576
H8 C27 3.4746 no . 1_565
H8 C28 3.2057 no . 1_565
H8 C30 3.3836 no . 2_576
H8 H13A 3.3526 no . 2_576
H8 H13B 3.4530 no . 2_576
H8 H27 3.0575 no . 1_565
H8 H28 2.5072 no . 1_565
H8 H30B 3.0993 no . 2_576
H8 H33A 3.3041 no . .
H9 F1 3.5414 no . 2_577
H9 C13 3.2824 no . 2_576
H9 C28 3.5935 no . 1_565
H9 H13A 2.4022 no . 2_576
H9 H13B 3.5607 no . 2_576
H9 H14A 2.9474 no . 2_576
H9 H17C 2.9667 no . 1_565
H9 H28 3.2376 no . 1_565
H10 P1 3.3147 no . 2_577
H10 F1 2.6468 no . 2_577
H10 F3 2.3675 no . 2_577
H10 F5 3.3689 no . 2_577
H10 H14A 3.2458 no . 2_576
H13A C8 3.5606 no . 2_576
H13A C9 3.0734 no . 2_576
H13A C17 3.2846 no . 2_566
H13A C28 3.3919 no . 2_566
H13A C29 3.5333 no . 2_566
H13A H8 3.3526 no . 2_576
H13A H9 2.4022 no . 2_576
H13A H17A 3.1049 no . 2_566
H13A H17B 3.3144 no . 2_566
H13A H17C 2.8958 no . 2_566
H13A H28 2.9021 no . 2_566
H13A H29 3.1480 no . 2_566
H13B C28 3.3870 no . 2_566
H13B C29 3.5697 no . 2_566
H13B H8 3.4530 no . 2_576
H13B H9 3.5607 no . 2_576
H13B H28 2.6775 no . 2_566
H13B H29 3.0229 no . 2_566
H13C H15B 3.4996 no . 2_666
H13C H15C 2.8805 no . 2_666
H13C H17A 3.3839 no . 2_566
H13C H17B 3.4292 no . 2_566
H13C H29 3.1015 no . 2_566
H13C H30A 2.9140 no . 2_566
H14A F3 3.5851 no . 1_554
H14A F5 2.7531 no . 1_554
H14A O2 3.1689 no . 2_676
H14A C9 3.2260 no . 2_576
H14A C10 3.3952 no . 2_576
H14A H9 2.9474 no . 2_576
H14A H10 3.2458 no . 2_576
H14B F5 3.0438 no . 1_554
H14B C15 3.2584 no . 2_666
H14B C26 3.2780 no . 2_666
H14B C27 3.5414 no . 2_666
H14B H15A 3.4215 no . 2_666
H14B H15C 2.3608 no . 2_666
H14B H26 3.0223 no . 2_666
H14B H27 3.4826 no . 2_666
H14C O2 2.4996 no . 2_676
H14C C27 3.4251 no . 2_666
H14C H26 3.5901 no . 2_666
H14C H27 2.9937 no . 2_666
H14C H30B 3.0208 no . 1_655
H15A H14B 3.4215 no . 2_666
H15A H31B 3.0993 no . .
H15B C30 3.4604 no . 1_655
H15B C31 3.1767 no . .
H15B H13C 3.4996 no . 2_666
H15B H30A 3.1553 no . 1_655
H15B H30B 3.1824 no . 1_655
H15B H30C 3.4780 no . 1_655
H15B H31A 2.8270 no . .
H15B H31B 2.7718 no . .
H15B H31C 3.4635 no . .
H15C C12 3.5304 no . 2_666
H15C C13 3.5860 no . 2_666
H15C C14 3.2153 no . 2_666
H15C C15 3.3120 no . 2_666
H15C H13C 2.8805 no . 2_666
H15C H14B 2.3608 no . 2_666
H15C H15C 2.4770 no . 2_666
H17A H13A 3.1049 no . 2_566
H17A H13C 3.3839 no . 2_566
H17B F5 3.5896 no . 2_567
H17B H13A 3.3144 no . 2_566
H17B H13C 3.4292 no . 2_566
H17C F1 3.3062 no . 2_567
H17C F5 3.3697 no . 2_567
H17C H9 2.9667 no . 1_545
H17C H13A 2.8958 no . 2_566
H18A F4 2.9564 no . 1_455
H18A F4 3.0481 no . 2_567
H18A C21 3.4134 no . 1_455
H18A C22 3.0246 no . 1_455
H18A H21 3.1684 no . 1_455
H18A H22 2.4082 no . 1_455
H18A H22 3.2844 no . 2_567
H18B F4 2.8012 no . 1_455
H18B F6 3.4266 no . 1_455
H18B C21 3.2713 no . 2_567
H18B C22 3.1840 no . 2_567
H18B H21 3.0737 no . 2_567
H18B H22 3.4910 no . 1_455
H18B H22 2.9159 no . 2_567
H18C P1 3.5464 no . 2_567
H18C F1 2.7589 no . 2_567
H18C F4 2.6821 no . 2_567
H18C F5 3.4966 no . 2_567
H18C C22 3.0335 no . 2_567
H18C H22 2.5698 no . 2_567
H19A C19 3.3457 no . 2_567
H19A H19A 2.5887 no . 2_567
H19A H19C 3.2724 no . 2_567
H19C C35A 2.9923 no . 1_545
H19C C35B 3.1843 no . 1_545
H19C H19A 3.2724 no . 2_567
H21 P1 3.3997 no . 2_667
H21 F4 2.5726 no . 2_667
H21 F5 2.7361 no . 2_667
H21 F6 3.0812 no . 2_667
H21 H18A 3.1684 no . 1_655
H21 H18B 3.0737 no . 2_567
H22 P1 3.5187 no . .
H22 F1 3.2785 no . .
H22 F2 3.1558 no . .
H22 F4 2.3782 no . .
H22 F4 3.3247 no . 2_667
H22 C18 3.2988 no . 1_655
H22 C18 3.0811 no . 2_567
H22 H6 3.1168 no . 1_655
H22 H18A 2.4082 no . 1_655
H22 H18A 3.2844 no . 2_567
H22 H18B 3.4910 no . 1_655
H22 H18B 2.9159 no . 2_567
H22 H18C 2.5698 no . 2_567
H23 F1 2.8487 no . .
H23 F2 2.7105 no . .
H23 F4 3.4880 no . .
H23 O3 3.1847 no . .
H23 C33 3.4707 no . .
H23 H33C 2.5008 no . .
H24 O3 2.8731 no . .
H24 C33 3.2436 no . .
H24 H31B 3.2024 no . .
H24 H33A 3.0478 no . .
H24 H33C 2.6194 no . .
H26 P1 3.4439 no . 2_667
H26 F5 2.4850 no . 2_667
H26 F6 2.6790 no . 2_667
H26 H14B 3.0223 no . 2_666
H26 H14C 3.5901 no . 2_666
H26 H33B 3.5141 no . 1_545
H27 O2 2.5920 no . 1_545
H27 C32 3.2596 no . 1_545
H27 C33 3.1953 no . 1_545
H27 H8 3.0575 no . 1_545
H27 H14B 3.4826 no . 2_666
H27 H14C 2.9937 no . 2_666
H27 H30B 2.7618 no . 2_566
H27 H33A 2.7557 no . 1_545
H27 H33B 3.1395 no . 1_545
H28 O1 2.4343 no . 2_566
H28 C8 3.3086 no . 1_545
H28 C13 3.2198 no . 2_566
H28 C29 3.3477 no . 2_566
H28 C30 2.8697 no . 2_566
H28 H8 2.5072 no . 1_545
H28 H9 3.2376 no . 1_545
H28 H13A 2.9021 no . 2_566
H28 H13B 2.6775 no . 2_566
H28 H29 2.5677 no . 2_566
H28 H30A 3.0200 no . 2_566
H28 H30B 2.6409 no . 2_566
H29 C13 3.2756 no . 2_566
H29 C28 3.0067 no . 2_566
H29 C29 3.0196 no . 2_566
H29 H13A 3.1480 no . 2_566
H29 H13B 3.0229 no . 2_566
H29 H13C 3.1015 no . 2_566
H29 H28 2.5677 no . 2_566
H29 H29 2.5722 no . 2_566
H30A C28 3.4667 no . 2_566
H30A H3 3.5313 no . 2_576
H30A H13C 2.9140 no . 2_566
H30A H15B 3.1553 no . 1_455
H30A H28 3.0200 no . 2_566
H30B O2 3.1496 no . 2_576
H30B C3 3.2698 no . 2_576
H30B C27 3.1417 no . 2_566
H30B C28 3.0752 no . 2_566
H30B H3 2.3560 no . 2_576
H30B H8 3.0993 no . 2_576
H30B H14C 3.0208 no . 1_455
H30B H15B 3.1824 no . 1_455
H30B H27 2.7618 no . 2_566
H30B H28 2.6409 no . 2_566
H30B H31A 3.1915 no . 1_455
H30C C3 3.2542 no . 2_576
H30C C31 3.1927 no . 1_455
H30C H3 2.4382 no . 2_576
H30C H4 3.5587 no . 2_576
H30C H15B 3.4780 no . 1_455
H30C H31A 2.6348 no . 1_455
H30C H31C 2.8663 no . 1_455
H31A N3 3.5743 no . .
H31A C3 3.5464 no . .
H31A C4 3.2652 no . .
H31A C30 3.3068 no . 1_655
H31A H4 3.3752 no . .
H31A H4 3.0944 no . 2_676
H31A H15B 2.8270 no . .
H31A H30B 3.1915 no . 1_655
H31A H30C 2.6348 no . 1_655
H31B N2 3.2775 no . .
H31B N3 3.2562 no . .
H31B N6 3.2699 no . .
H31B C1 3.1935 no . .
H31B C3 3.4687 no . .
H31B C4 3.4385 no . .
H31B C15 3.3287 no . .
H31B C23 3.3624 no . .
H31B C24 3.0388 no . .
H31B H15A 3.0993 no . .
H31B H15B 2.7718 no . .
H31B H24 3.2024 no . .
H31C N4 3.3797 no . 1_655
H31C C5 2.9409 no . 1_655
H31C C6 3.1572 no . 1_655
H31C H5 3.0543 no . 1_655
H31C H6 3.4289 no . 1_655
H31C H15B 3.4635 no . .
H31C H30C 2.8663 no . 1_655
H33A C7 3.4557 no . .
H33A C8 3.1993 no . .
H33A C9 3.5627 no . .
H33A C27 3.5021 no . 1_565
H33A C34 3.3443 no . .
H33A C35A 3.1368 no . .
H33A H8 3.3041 no . .
H33A H24 3.0478 no . .
H33A H27 2.7557 no . 1_565
H33B P1 3.2934 no . 2_677
H33B F3 2.4405 no . 2_677
H33B F5 3.5242 no . 2_677
H33B F6 2.4941 no . 2_677
H33B C35A 3.5552 no . .
H33B H26 3.5141 no . 1_565
H33B H27 3.1395 no . 1_565
H33C F3 3.5715 no . 2_677
H33C C23 2.8427 no . .
H33C C24 2.9176 no . .
H33C C34 3.4474 no . .
H33C H23 2.5008 no . .
H33C H24 2.6194 no . .

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

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/ether'
####################################################################### 
# 
# 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_1419a
_database_code_depnum_ccdc_archive 'CCDC 1039534'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C35 H36 F6 N7 O4 P Ru'
_chemical_formula_moiety         'C31 H36 N7 O3 Ru, P F6, C4 O'
_chemical_formula_weight         864.75
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.470(3)
_cell_length_b                   16.057(3)
_cell_length_c                   16.622(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.887(3)
_cell_angle_gamma                90.0000
_cell_volume                     3825.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9309
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760.00
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.964

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

_diffrn_ambient_temperature      93
_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            31195
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_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             8737
_reflns_number_gt                7078
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.2162
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8737
_refine_ls_number_parameters     469
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1103P)²+8.3990P] 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         1.480
_refine_diff_density_min         -1.110
_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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
P P 0.1023 0.0942
;
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)
;

#==============================================================================
# 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
Ru1 Ru 0.87381(3) 0.19262(2) 0.34714(2) 0.03014(15) Uani 1.0 4 d . . .
P1 P 1.17409(12) 0.49189(13) 0.24975(11) 0.0609(5) Uani 1.0 4 d . . .
F1 F 1.2344(3) 0.4706(4) 0.3352(3) 0.0835(15) Uani 1.0 4 d . . .
F2 F 1.2662(3) 0.5149(3) 0.2140(3) 0.0790(14) Uani 1.0 4 d . . .
F3 F 1.1660(4) 0.5864(4) 0.2799(4) 0.0963(16) Uani 1.0 4 d . . .
F4 F 1.1797(4) 0.3997(3) 0.2185(4) 0.0920(15) Uani 1.0 4 d . . .
F5 F 1.0815(3) 0.4711(4) 0.2847(3) 0.0805(14) Uani 1.0 4 d . . .
F6 F 1.1128(4) 0.5166(4) 0.1653(3) 0.0904(15) Uani 1.0 4 d . . .
O1 O 1.0120(3) 0.2323(3) 0.3870(2) 0.0372(8) Uani 1.0 4 d . . .
O2 O 1.0196(3) 0.2089(3) 0.5214(2) 0.0451(10) Uani 1.0 4 d . . .
O3 O 1.1367(3) 0.2659(4) 0.4737(3) 0.0602(12) Uani 1.0 4 d . . .
O4 O 1.0091(12) -0.1951(8) 0.1017(9) 0.194(5) Uiso 1.0 4 d . . .
N1 N 0.8660(3) 0.1082(3) 0.4350(3) 0.0340(9) Uani 1.0 4 d . . .
N2 N 0.9252(3) 0.0177(3) 0.3518(3) 0.0345(9) Uani 1.0 4 d . . .
N3 N 0.9708(3) 0.0489(3) 0.2374(3) 0.0359(10) Uani 1.0 4 d . . .
N4 N 0.8072(4) 0.2134(3) 0.5028(3) 0.0412(11) Uani 1.0 4 d . . .
N5 N 0.8107(3) 0.3420(3) 0.4678(3) 0.0391(10) Uani 1.0 4 d . . .
N6 N 0.7414(3) 0.1681(3) 0.2916(3) 0.0324(9) Uani 1.0 4 d . . .
N7 N 0.8642(3) 0.2740(3) 0.2502(3) 0.0314(9) Uani 1.0 4 d . . .
C1 C 0.9295(4) 0.0839(4) 0.2986(3) 0.0329(10) Uani 1.0 4 d . . .
C2 C 0.8252(4) 0.2654(4) 0.4400(3) 0.0366(11) Uani 1.0 4 d . . .
C3 C 0.9619(4) -0.0548(4) 0.3244(4) 0.0404(12) Uani 1.0 4 d . . .
C4 C 0.9899(4) -0.0355(4) 0.2529(4) 0.0426(13) Uani 1.0 4 d . . .
C5 C 0.7818(5) 0.2594(5) 0.5670(4) 0.0544(16) Uani 1.0 4 d . . .
C6 C 0.7842(5) 0.3385(5) 0.5459(4) 0.0547(16) Uani 1.0 4 d . . .
C7 C 0.8913(4) 0.0296(3) 0.4259(3) 0.0330(10) Uani 1.0 4 d . . .
C8 C 0.8846(4) -0.0313(4) 0.4829(3) 0.0380(12) Uani 1.0 4 d . . .
C9 C 0.8454(4) -0.0081(4) 0.5513(4) 0.0438(13) Uani 1.0 4 d . . .
C10 C 0.8158(4) 0.0726(4) 0.5614(4) 0.0440(13) Uani 1.0 4 d . . .
C11 C 0.8291(4) 0.1288(4) 0.5023(3) 0.0372(11) Uani 1.0 4 d . . .
C12 C 0.9982(4) 0.0942(4) 0.1661(3) 0.0385(12) Uani 1.0 4 d . . .
C13 C 1.0681(4) 0.1613(4) 0.1970(4) 0.0419(12) Uani 1.0 4 d . . .
C14 C 1.0433(4) 0.0336(4) 0.1124(4) 0.0481(14) Uani 1.0 4 d . . .
C15 C 0.9100(4) 0.1285(4) 0.1155(3) 0.0416(12) Uani 1.0 4 d . . .
C16 C 0.8253(4) 0.4229(4) 0.4258(3) 0.0407(12) Uani 1.0 4 d . . .
C17 C 0.9264(4) 0.4256(4) 0.4093(4) 0.0455(13) Uani 1.0 4 d . . .
C18 C 0.8075(5) 0.4954(4) 0.4807(4) 0.0501(15) Uani 1.0 4 d . . .
C19 C 0.7559(5) 0.4273(4) 0.3472(4) 0.0442(13) Uani 1.0 4 d . . .
C20 C 0.7116(4) 0.2142(4) 0.2236(3) 0.0335(11) Uani 1.0 4 d . . .
C21 C 0.6235(4) 0.2027(4) 0.1799(4) 0.0374(12) Uani 1.0 4 d . . .
C22 C 0.5638(4) 0.1451(4) 0.2066(4) 0.0424(13) Uani 1.0 4 d . . .
C23 C 0.5936(4) 0.0987(4) 0.2757(4) 0.0441(13) Uani 1.0 4 d . . .
C24 C 0.6821(4) 0.1119(4) 0.3159(3) 0.0396(12) Uani 1.0 4 d . . .
C25 C 0.7807(4) 0.2725(3) 0.1998(3) 0.0317(10) Uani 1.0 4 d . . .
C26 C 0.7647(4) 0.3218(4) 0.1314(3) 0.0420(13) Uani 1.0 4 d . . .
C27 C 0.8350(5) 0.3742(4) 0.1114(4) 0.0488(15) Uani 1.0 4 d . . .
C28 C 0.9196(5) 0.3758(4) 0.1631(4) 0.0452(13) Uani 1.0 4 d . . .
C29 C 0.9319(4) 0.3259(4) 0.2310(3) 0.0357(11) Uani 1.0 4 d . . .
C30 C 1.0493(4) 0.2336(4) 0.4599(4) 0.0387(12) Uani 1.0 4 d . . .
C31 C 1.1763(6) 0.2955(7) 0.4055(6) 0.096(4) Uani 1.0 4 d . . .
C32 C 1.075(2) -0.250(3) 0.1352(18) 0.312(15) Uiso 1.0 4 d . . .
C33 C 1.1393(14) -0.2199(12) 0.2166(12) 0.178(7) Uiso 1.0 4 d . . .
C34 C 0.9308(15) -0.2325(15) 0.0658(14) 0.203(8) Uiso 1.0 4 d . . .
C35 C 0.9498(18) -0.3199(16) 0.0155(16) 0.243(11) Uiso 1.0 4 d . . .
H3 H 0.9664 -0.1074 0.3508 0.0485 Uiso 1.0 4 calc R . .
H4 H 1.0177 -0.0726 0.2188 0.0511 Uiso 1.0 4 calc R . .
H5 H 0.7658 0.2380 0.6166 0.0653 Uiso 1.0 4 calc R . .
H6 H 0.7704 0.3848 0.5778 0.0657 Uiso 1.0 4 calc R . .
H8 H 0.9057 -0.0865 0.4759 0.0456 Uiso 1.0 4 calc R . .
H9 H 0.8388 -0.0484 0.5920 0.0526 Uiso 1.0 4 calc R . .
H10 H 0.7874 0.0883 0.6074 0.0528 Uiso 1.0 4 calc R . .
H13A H 1.1244 0.1353 0.2258 0.0503 Uiso 1.0 4 calc R . .
H13B H 1.0406 0.1983 0.2341 0.0503 Uiso 1.0 4 calc R . .
H13C H 1.0845 0.1936 0.1510 0.0503 Uiso 1.0 4 calc R . .
H14A H 1.0983 0.0082 0.1440 0.0577 Uiso 1.0 4 calc R . .
H14B H 1.0621 0.0636 0.0660 0.0577 Uiso 1.0 4 calc R . .
H14C H 0.9984 -0.0101 0.0928 0.0577 Uiso 1.0 4 calc R . .
H15A H 0.8747 0.1616 0.1504 0.0499 Uiso 1.0 4 calc R . .
H15B H 0.8713 0.0821 0.0920 0.0499 Uiso 1.0 4 calc R . .
H15C H 0.9274 0.1637 0.0719 0.0499 Uiso 1.0 4 calc R . .
H17A H 0.9388 0.3775 0.3762 0.0546 Uiso 1.0 4 calc R . .
H17B H 0.9682 0.4241 0.4610 0.0546 Uiso 1.0 4 calc R . .
H17C H 0.9371 0.4770 0.3802 0.0546 Uiso 1.0 4 calc R . .
H18A H 0.8501 0.4916 0.5318 0.0601 Uiso 1.0 4 calc R . .
H18B H 0.7429 0.4934 0.4921 0.0601 Uiso 1.0 4 calc R . .
H18C H 0.8183 0.5481 0.4536 0.0601 Uiso 1.0 4 calc R . .
H19A H 0.7664 0.4786 0.3179 0.0531 Uiso 1.0 4 calc R . .
H19B H 0.6920 0.4269 0.3606 0.0531 Uiso 1.0 4 calc R . .
H19C H 0.7651 0.3791 0.3130 0.0531 Uiso 1.0 4 calc R . .
H21 H 0.6046 0.2342 0.1321 0.0448 Uiso 1.0 4 calc R . .
H22 H 0.5030 0.1373 0.1779 0.0508 Uiso 1.0 4 calc R . .
H23 H 0.5536 0.0586 0.2950 0.0529 Uiso 1.0 4 calc R . .
H24 H 0.7022 0.0798 0.3631 0.0475 Uiso 1.0 4 calc R . .
H26 H 0.7059 0.3200 0.0979 0.0504 Uiso 1.0 4 calc R . .
H27 H 0.8256 0.4078 0.0639 0.0586 Uiso 1.0 4 calc R . .
H28 H 0.9686 0.4113 0.1514 0.0542 Uiso 1.0 4 calc R . .
H29 H 0.9898 0.3278 0.2657 0.0428 Uiso 1.0 4 calc R . .
H31A H 1.1842 0.2490 0.3690 0.1153 Uiso 1.0 4 calc R . .
H31B H 1.2372 0.3207 0.4239 0.1153 Uiso 1.0 4 calc R . .
H31C H 1.1349 0.3373 0.3767 0.1153 Uiso 1.0 4 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  '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
Ru1 O1 2.116(4) yes . .
Ru1 N1 2.007(5) yes . .
Ru1 N6 2.048(4) yes . .
Ru1 N7 2.064(4) yes . .
Ru1 C1 2.128(5) yes . .
Ru1 C2 2.131(6) yes . .
P1 F1 1.599(5) yes . .
P1 F2 1.576(5) yes . .
P1 F3 1.608(6) yes . .
P1 F4 1.575(6) yes . .
P1 F5 1.568(5) yes . .
P1 F6 1.604(5) yes . .
O1 C30 1.258(6) yes . .
O2 C30 1.227(7) yes . .
O3 C30 1.358(7) yes . .
O3 C31 1.420(11) yes . .
O4 C32 1.36(4) yes . .
O4 C34 1.35(3) yes . .
N1 C7 1.328(7) yes . .
N1 C11 1.346(7) yes . .
N2 C1 1.390(7) yes . .
N2 C3 1.382(7) yes . .
N2 C7 1.399(7) yes . .
N3 C1 1.369(7) yes . .
N3 C4 1.400(8) yes . .
N3 C12 1.490(7) yes . .
N4 C2 1.390(7) yes . .
N4 C5 1.388(8) yes . .
N4 C11 1.396(8) yes . .
N5 C2 1.340(8) yes . .
N5 C6 1.404(8) yes . .
N5 C16 1.504(8) yes . .
N6 C20 1.369(7) yes . .
N6 C24 1.345(7) yes . .
N7 C25 1.372(6) yes . .
N7 C29 1.357(7) yes . .
C3 C4 1.344(8) yes . .
C5 C6 1.320(10) yes . .
C7 C8 1.376(8) yes . .
C8 C9 1.390(8) yes . .
C9 C10 1.382(9) yes . .
C10 C11 1.366(8) yes . .
C12 C13 1.518(8) yes . .
C12 C14 1.527(9) yes . .
C12 C15 1.530(8) yes . .
C16 C17 1.526(9) yes . .
C16 C18 1.522(9) yes . .
C16 C19 1.536(8) yes . .
C20 C21 1.390(7) yes . .
C20 C25 1.464(8) yes . .
C21 C22 1.379(8) yes . .
C22 C23 1.388(8) yes . .
C23 C24 1.377(8) yes . .
C25 C26 1.379(7) yes . .
C26 C27 1.396(9) yes . .
C27 C28 1.396(8) yes . .
C28 C29 1.377(8) yes . .
C32 C33 1.61(4) yes . .
C34 C35 1.68(4) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 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
O1 Ru1 N1 96.92(15) yes . . .
O1 Ru1 N6 169.86(15) yes . . .
O1 Ru1 N7 90.79(15) yes . . .
O1 Ru1 C1 88.54(16) yes . . .
O1 Ru1 C2 89.99(17) yes . . .
N1 Ru1 N6 93.20(17) yes . . .
N1 Ru1 N7 172.28(16) yes . . .
N1 Ru1 C1 77.53(18) yes . . .
N1 Ru1 C2 77.68(19) yes . . .
N6 Ru1 N7 79.09(16) yes . . .
N6 Ru1 C1 92.90(17) yes . . .
N6 Ru1 C2 92.93(18) yes . . .
N7 Ru1 C1 102.21(18) yes . . .
N7 Ru1 C2 102.97(18) yes . . .
C1 Ru1 C2 154.79(19) yes . . .
F1 P1 F2 89.9(3) yes . . .
F1 P1 F3 88.8(3) yes . . .
F1 P1 F4 92.6(3) yes . . .
F1 P1 F5 90.8(3) yes . . .
F1 P1 F6 177.8(4) yes . . .
F2 P1 F3 89.8(3) yes . . .
F2 P1 F4 90.7(3) yes . . .
F2 P1 F5 178.6(3) yes . . .
F2 P1 F6 90.4(3) yes . . .
F3 P1 F4 178.5(3) yes . . .
F3 P1 F5 89.0(3) yes . . .
F3 P1 F6 89.1(3) yes . . .
F4 P1 F5 90.4(3) yes . . .
F4 P1 F6 89.5(3) yes . . .
F5 P1 F6 88.8(3) yes . . .
Ru1 O1 C30 124.7(4) yes . . .
C30 O3 C31 117.5(5) yes . . .
C32 O4 C34 113.4(19) yes . . .
Ru1 N1 C7 121.0(4) yes . . .
Ru1 N1 C11 120.5(4) yes . . .
C7 N1 C11 118.4(5) yes . . .
C1 N2 C3 112.4(5) yes . . .
C1 N2 C7 120.5(5) yes . . .
C3 N2 C7 127.0(5) yes . . .
C1 N3 C4 110.8(5) yes . . .
C1 N3 C12 125.6(5) yes . . .
C4 N3 C12 123.5(5) yes . . .
C2 N4 C5 110.8(5) yes . . .
C2 N4 C11 121.0(5) yes . . .
C5 N4 C11 127.3(5) yes . . .
C2 N5 C6 111.0(5) yes . . .
C2 N5 C16 126.4(5) yes . . .
C6 N5 C16 122.5(5) yes . . .
Ru1 N6 C20 115.9(4) yes . . .
Ru1 N6 C24 126.1(4) yes . . .
C20 N6 C24 117.9(4) yes . . .
Ru1 N7 C25 115.2(4) yes . . .
Ru1 N7 C29 126.7(3) yes . . .
C25 N7 C29 118.1(4) yes . . .
Ru1 C1 N2 109.5(4) yes . . .
Ru1 C1 N3 147.7(4) yes . . .
N2 C1 N3 102.8(5) yes . . .
Ru1 C2 N4 109.2(4) yes . . .
Ru1 C2 N5 146.8(4) yes . . .
N4 C2 N5 103.7(5) yes . . .
N2 C3 C4 105.8(5) yes . . .
N3 C4 C3 108.1(5) yes . . .
N4 C5 C6 106.7(6) yes . . .
N5 C6 C5 107.7(6) yes . . .
N1 C7 N2 111.5(5) yes . . .
N1 C7 C8 123.4(5) yes . . .
N2 C7 C8 125.1(5) yes . . .
C7 C8 C9 116.7(5) yes . . .
C8 C9 C10 121.2(6) yes . . .
C9 C10 C11 117.1(6) yes . . .
N1 C11 N4 111.1(5) yes . . .
N1 C11 C10 123.1(6) yes . . .
N4 C11 C10 125.8(5) yes . . .
N3 C12 C13 108.3(4) yes . . .
N3 C12 C14 109.6(5) yes . . .
N3 C12 C15 108.7(5) yes . . .
C13 C12 C14 109.3(5) yes . . .
C13 C12 C15 113.4(5) yes . . .
C14 C12 C15 107.5(4) yes . . .
N5 C16 C17 107.9(5) yes . . .
N5 C16 C18 109.7(5) yes . . .
N5 C16 C19 108.5(5) yes . . .
C17 C16 C18 109.3(5) yes . . .
C17 C16 C19 112.1(5) yes . . .
C18 C16 C19 109.3(5) yes . . .
N6 C20 C21 121.5(5) yes . . .
N6 C20 C25 114.8(4) yes . . .
C21 C20 C25 123.7(5) yes . . .
C20 C21 C22 119.4(5) yes . . .
C21 C22 C23 119.3(5) yes . . .
C22 C23 C24 118.7(6) yes . . .
N6 C24 C23 123.1(5) yes . . .
N7 C25 C20 115.0(4) yes . . .
N7 C25 C26 121.9(5) yes . . .
C20 C25 C26 123.1(5) yes . . .
C25 C26 C27 119.8(5) yes . . .
C26 C27 C28 118.1(5) yes . . .
C27 C28 C29 119.8(6) yes . . .
N7 C29 C28 122.3(5) yes . . .
O1 C30 O2 130.1(5) yes . . .
O1 C30 O3 115.9(5) yes . . .
O2 C30 O3 114.1(5) yes . . .
O4 C32 C33 117(3) yes . . .
O4 C34 C35 114.2(18) yes . . .
N2 C3 H3 127.072 no . . .
C4 C3 H3 127.088 no . . .
N3 C4 H4 125.942 no . . .
C3 C4 H4 125.943 no . . .
N4 C5 H5 126.632 no . . .
C6 C5 H5 126.629 no . . .
N5 C6 H6 126.154 no . . .
C5 C6 H6 126.141 no . . .
C7 C8 H8 121.662 no . . .
C9 C8 H8 121.673 no . . .
C8 C9 H9 119.386 no . . .
C10 C9 H9 119.387 no . . .
C9 C10 H10 121.449 no . . .
C11 C10 H10 121.440 no . . .
C12 C13 H13A 109.468 no . . .
C12 C13 H13B 109.474 no . . .
C12 C13 H13C 109.470 no . . .
H13A C13 H13B 109.469 no . . .
H13A C13 H13C 109.469 no . . .
H13B C13 H13C 109.477 no . . .
C12 C14 H14A 109.465 no . . .
C12 C14 H14B 109.476 no . . .
C12 C14 H14C 109.466 no . . .
H14A C14 H14B 109.475 no . . .
H14A C14 H14C 109.474 no . . .
H14B C14 H14C 109.470 no . . .
C12 C15 H15A 109.469 no . . .
C12 C15 H15B 109.470 no . . .
C12 C15 H15C 109.476 no . . .
H15A C15 H15B 109.469 no . . .
H15A C15 H15C 109.468 no . . .
H15B C15 H15C 109.476 no . . .
C16 C17 H17A 109.477 no . . .
C16 C17 H17B 109.474 no . . .
C16 C17 H17C 109.474 no . . .
H17A C17 H17B 109.469 no . . .
H17A C17 H17C 109.469 no . . .
H17B C17 H17C 109.465 no . . .
C16 C18 H18A 109.473 no . . .
C16 C18 H18B 109.481 no . . .
C16 C18 H18C 109.475 no . . .
H18A C18 H18B 109.474 no . . .
H18A C18 H18C 109.456 no . . .
H18B C18 H18C 109.468 no . . .
C16 C19 H19A 109.470 no . . .
C16 C19 H19B 109.470 no . . .
C16 C19 H19C 109.473 no . . .
H19A C19 H19B 109.468 no . . .
H19A C19 H19C 109.479 no . . .
H19B C19 H19C 109.467 no . . .
C20 C21 H21 120.326 no . . .
C22 C21 H21 120.316 no . . .
C21 C22 H22 120.329 no . . .
C23 C22 H22 120.335 no . . .
C22 C23 H23 120.631 no . . .
C24 C23 H23 120.634 no . . .
N6 C24 H24 118.420 no . . .
C23 C24 H24 118.435 no . . .
C25 C26 H26 120.103 no . . .
C27 C26 H26 120.113 no . . .
C26 C27 H27 120.946 no . . .
C28 C27 H27 120.949 no . . .
C27 C28 H28 120.078 no . . .
C29 C28 H28 120.093 no . . .
N7 C29 H29 118.839 no . . .
C28 C29 H29 118.846 no . . .
O3 C31 H31A 109.460 no . . .
O3 C31 H31B 109.475 no . . .
O3 C31 H31C 109.467 no . . .
H31A C31 H31B 109.470 no . . .
H31A C31 H31C 109.475 no . . .
H31B C31 H31C 109.480 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ru1 N1 C7 -89.7(3) no . . . .
O1 Ru1 N1 C11 94.8(3) no . . . .
N1 Ru1 O1 C30 -31.1(3) no . . . .
O1 Ru1 N7 C25 179.5(3) no . . . .
O1 Ru1 N7 C29 1.3(4) no . . . .
N7 Ru1 O1 C30 149.5(3) no . . . .
O1 Ru1 C1 N2 99.9(3) no . . . .
O1 Ru1 C1 N3 -77.8(6) no . . . .
C1 Ru1 O1 C30 -108.4(3) no . . . .
O1 Ru1 C2 N4 -103.0(3) no . . . .
O1 Ru1 C2 N5 68.9(6) no . . . .
C2 Ru1 O1 C30 46.5(3) no . . . .
N1 Ru1 N6 C20 179.4(3) no . . . .
N1 Ru1 N6 C24 -0.2(4) no . . . .
N6 Ru1 N1 C7 89.5(3) no . . . .
N6 Ru1 N1 C11 -86.0(3) no . . . .
N1 Ru1 C1 N2 2.5(3) no . . . .
N1 Ru1 C1 N3 -175.2(6) no . . . .
C1 Ru1 N1 C7 -2.8(3) no . . . .
C1 Ru1 N1 C11 -178.3(3) no . . . .
N1 Ru1 C2 N4 -5.9(3) no . . . .
N1 Ru1 C2 N5 166.0(7) no . . . .
C2 Ru1 N1 C7 -178.2(4) no . . . .
C2 Ru1 N1 C11 6.3(3) no . . . .
N6 Ru1 N7 C25 0.2(3) no . . . .
N6 Ru1 N7 C29 -178.1(4) no . . . .
N7 Ru1 N6 C20 -1.1(3) no . . . .
N7 Ru1 N6 C24 179.3(4) no . . . .
N6 Ru1 C1 N2 -90.1(3) no . . . .
N6 Ru1 C1 N3 92.2(6) no . . . .
C1 Ru1 N6 C20 -103.0(3) no . . . .
C1 Ru1 N6 C24 77.5(4) no . . . .
N6 Ru1 C2 N4 86.7(3) no . . . .
N6 Ru1 C2 N5 -101.3(6) no . . . .
C2 Ru1 N6 C20 101.6(3) no . . . .
C2 Ru1 N6 C24 -78.0(4) no . . . .
N7 Ru1 C1 N2 -169.6(3) no . . . .
N7 Ru1 C1 N3 12.7(6) no . . . .
C1 Ru1 N7 C25 90.8(3) no . . . .
C1 Ru1 N7 C29 -87.4(4) no . . . .
N7 Ru1 C2 N4 166.2(3) no . . . .
N7 Ru1 C2 N5 -21.9(7) no . . . .
C2 Ru1 N7 C25 -90.4(3) no . . . .
C2 Ru1 N7 C29 91.4(4) no . . . .
C1 Ru1 C2 N4 -16.5(7) no . . . .
C1 Ru1 C2 N5 155.5(5) no . . . .
C2 Ru1 C1 N2 13.1(6) no . . . .
C2 Ru1 C1 N3 -164.7(5) no . . . .
Ru1 O1 C30 O2 5.0(8) no . . . .
Ru1 O1 C30 O3 -176.1(3) no . . . .
C31 O3 C30 O1 0.8(9) no . . . .
C31 O3 C30 O2 179.8(6) no . . . .
C32 O4 C34 C35 -39(3) no . . . .
C34 O4 C32 C33 -146(2) no . . . .
Ru1 N1 C7 N2 2.3(5) no . . . .
Ru1 N1 C7 C8 -177.8(3) no . . . .
Ru1 N1 C11 N4 -4.9(5) no . . . .
Ru1 N1 C11 C10 175.2(3) no . . . .
C7 N1 C11 N4 179.5(4) no . . . .
C7 N1 C11 C10 -0.4(7) no . . . .
C11 N1 C7 N2 177.9(4) no . . . .
C11 N1 C7 C8 -2.2(7) no . . . .
C1 N2 C3 C4 -0.2(6) no . . . .
C3 N2 C1 Ru1 -178.9(4) no . . . .
C3 N2 C1 N3 -0.2(5) no . . . .
C1 N2 C7 N1 0.3(6) no . . . .
C1 N2 C7 C8 -179.6(4) no . . . .
C7 N2 C1 Ru1 -2.3(5) no . . . .
C7 N2 C1 N3 176.4(4) no . . . .
C3 N2 C7 N1 176.3(4) no . . . .
C3 N2 C7 C8 -3.6(8) no . . . .
C7 N2 C3 C4 -176.6(4) no . . . .
C1 N3 C4 C3 -0.7(6) no . . . .
C4 N3 C1 Ru1 178.3(5) no . . . .
C4 N3 C1 N2 0.5(5) no . . . .
C1 N3 C12 C13 60.0(6) no . . . .
C1 N3 C12 C14 179.2(4) no . . . .
C1 N3 C12 C15 -63.7(6) no . . . .
C12 N3 C1 Ru1 2.0(9) no . . . .
C12 N3 C1 N2 -175.8(4) no . . . .
C4 N3 C12 C13 -115.9(5) no . . . .
C4 N3 C12 C14 3.3(6) no . . . .
C4 N3 C12 C15 120.5(5) no . . . .
C12 N3 C4 C3 175.7(4) no . . . .
C2 N4 C5 C6 -0.4(7) no . . . .
C5 N4 C2 Ru1 175.7(4) no . . . .
C5 N4 C2 N5 0.3(6) no . . . .
C2 N4 C11 N1 -1.0(7) no . . . .
C2 N4 C11 C10 178.9(4) no . . . .
C11 N4 C2 Ru1 5.7(6) no . . . .
C11 N4 C2 N5 -169.7(4) no . . . .
C5 N4 C11 N1 -169.3(5) no . . . .
C5 N4 C11 C10 10.6(9) no . . . .
C11 N4 C5 C6 168.8(5) no . . . .
C2 N5 C6 C5 -0.2(7) no . . . .
C6 N5 C2 Ru1 -172.2(6) no . . . .
C6 N5 C2 N4 -0.0(6) no . . . .
C2 N5 C16 C17 -56.8(6) no . . . .
C2 N5 C16 C18 -175.8(4) no . . . .
C2 N5 C16 C19 64.8(6) no . . . .
C16 N5 C2 Ru1 4.3(10) no . . . .
C16 N5 C2 N4 176.5(4) no . . . .
C6 N5 C16 C17 119.3(5) no . . . .
C6 N5 C16 C18 0.3(7) no . . . .
C6 N5 C16 C19 -119.1(5) no . . . .
C16 N5 C6 C5 -176.9(4) no . . . .
Ru1 N6 C20 C21 179.2(3) no . . . .
Ru1 N6 C20 C25 1.8(6) no . . . .
Ru1 N6 C24 C23 179.8(3) no . . . .
C20 N6 C24 C23 0.2(8) no . . . .
C24 N6 C20 C21 -1.2(7) no . . . .
C24 N6 C20 C25 -178.6(4) no . . . .
Ru1 N7 C25 C20 0.7(5) no . . . .
Ru1 N7 C25 C26 -178.3(3) no . . . .
Ru1 N7 C29 C28 177.6(3) no . . . .
C25 N7 C29 C28 -0.6(7) no . . . .
C29 N7 C25 C20 179.1(4) no . . . .
C29 N7 C25 C26 0.1(7) no . . . .
N2 C3 C4 N3 0.5(6) no . . . .
N4 C5 C6 N5 0.4(7) no . . . .
N1 C7 C8 C9 2.8(7) no . . . .
N2 C7 C8 C9 -177.4(4) no . . . .
C7 C8 C9 C10 -0.7(8) no . . . .
C8 C9 C10 C11 -1.7(8) no . . . .
C9 C10 C11 N1 2.4(8) no . . . .
C9 C10 C11 N4 -177.5(5) no . . . .
N6 C20 C21 C22 1.7(8) no . . . .
N6 C20 C25 N7 -1.6(7) no . . . .
N6 C20 C25 C26 177.4(4) no . . . .
C21 C20 C25 N7 -179.0(5) no . . . .
C21 C20 C25 C26 -0.0(8) no . . . .
C25 C20 C21 C22 178.9(5) no . . . .
C20 C21 C22 C23 -1.2(8) no . . . .
C21 C22 C23 C24 0.2(9) no . . . .
C22 C23 C24 N6 0.2(9) no . . . .
N7 C25 C26 C27 0.8(8) no . . . .
C20 C25 C26 C27 -178.1(5) no . . . .
C25 C26 C27 C28 -1.1(8) no . . . .
C26 C27 C28 C29 0.7(9) no . . . .
C27 C28 C29 N7 0.2(9) 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
Ru1 O2 3.351(4) no . .
O1 C13 3.555(7) no . .
O1 C17 3.382(7) no . .
O1 C29 3.082(6) no . .
O1 C31 2.565(10) no . .
O2 N1 2.956(6) no . .
O2 N4 3.047(7) no . .
O2 C2 3.085(7) no . .
O2 C11 3.019(7) no . .
O2 C31 3.462(11) no . .
N1 C3 3.585(7) no . .
N1 C5 3.596(8) no . .
N1 C9 2.734(7) no . .
N1 C24 3.092(7) no . .
N1 C30 3.310(7) no . .
N2 C11 3.511(7) no . .
N3 C7 3.496(7) no . .
N4 N6 3.584(6) no . .
N4 C7 3.500(7) no . .
N5 C11 3.475(8) no . .
N6 C22 2.781(7) no . .
N7 C15 3.364(7) no . .
N7 C19 3.436(8) no . .
N7 C27 2.798(7) no . .
C1 C13 3.057(8) no . .
C1 C15 3.101(7) no . .
C2 C17 3.037(8) no . .
C2 C19 3.116(8) no . .
C2 C30 3.254(8) no . .
C3 C8 3.023(8) no . .
C4 C7 3.538(8) no . .
C4 C13 3.523(9) no . .
C4 C14 2.788(9) no . .
C4 C15 3.571(8) no . .
C5 C10 3.042(10) no . .
C6 C11 3.524(9) no . .
C6 C17 3.554(9) no . .
C6 C18 2.781(10) no . .
C6 C19 3.568(8) no . .
C7 C10 2.724(8) no . .
C7 C24 3.568(7) no . .
C8 C11 2.725(8) no . .
C11 C24 3.520(7) no . .
C13 C29 3.390(8) no . .
C15 C25 3.396(8) no . .
C17 C29 3.380(8) no . .
C19 C25 3.542(8) no . .
C20 C23 2.740(8) no . .
C21 C24 2.725(8) no . .
C21 C26 2.989(8) no . .
C25 C28 2.739(8) no . .
C26 C29 2.739(8) no . .
C32 C35 2.74(4) no . .
F1 C14 3.371(8) no . 2_755
F1 C18 3.245(8) no . 3_766
F1 C31 3.201(12) no . .
F2 C4 3.589(7) no . 2_755
F2 C9 3.080(8) no . 4_554
F2 C10 3.070(8) no . 4_554
F2 C13 3.534(7) no . 2_755
F3 C5 3.556(8) no . 3_766
F3 C6 3.128(8) no . 3_766
F3 C22 3.494(8) no . 2_655
F3 C33 3.29(2) no . 1_565
F4 C10 3.509(9) no . 4_554
F4 C31 3.536(12) no . .
F4 C33 3.31(2) no . 2_755
F5 C17 3.337(8) no . .
F5 C22 3.512(8) no . 2_655
F5 C23 3.305(8) no . 2_655
F5 C28 3.258(7) no . .
F5 C29 3.224(7) no . .
F6 C23 3.524(8) no . 2_655
F6 C28 3.592(9) no . .
O2 C3 3.547(7) no . 3_756
O2 C8 3.177(7) no . 3_756
O2 C21 3.184(7) no . 4_555
O3 C21 3.495(7) no . 4_555
O3 C26 3.308(7) no . 4_555
N2 C9 3.489(7) no . 3_756
N4 C34 3.58(3) no . 2_655
C3 O2 3.547(7) no . 3_756
C3 C9 3.388(8) no . 3_756
C3 C10 3.515(8) no . 3_756
C4 F2 3.589(7) no . 2_745
C5 F3 3.556(8) no . 3_766
C5 C34 3.53(2) no . 2_655
C6 F3 3.128(8) no . 3_766
C6 C34 3.58(3) no . 2_655
C7 C8 3.386(7) no . 3_756
C8 O2 3.177(7) no . 3_756
C8 C7 3.386(7) no . 3_756
C8 C8 3.460(8) no . 3_756
C8 C26 3.565(8) no . 2_645
C8 C30 3.481(8) no . 3_756
C9 F2 3.080(8) no . 4_455
C9 N2 3.489(7) no . 3_756
C9 C3 3.388(8) no . 3_756
C10 F2 3.070(8) no . 4_455
C10 F4 3.509(9) no . 4_455
C10 C3 3.515(8) no . 3_756
C13 F2 3.534(7) no . 2_745
C14 F1 3.371(8) no . 2_745
C17 F5 3.337(8) no . .
C18 F1 3.245(8) no . 3_766
C21 O2 3.184(7) no . 4_454
C21 O3 3.495(7) no . 4_454
C22 F3 3.494(8) no . 2_645
C22 F5 3.512(8) no . 2_645
C23 F5 3.305(8) no . 2_645
C23 F6 3.524(8) no . 2_645
C26 O3 3.308(7) no . 4_454
C26 C8 3.565(8) no . 2_655
C28 F5 3.258(7) no . .
C28 F6 3.592(9) no . .
C29 F5 3.224(7) no . .
C30 C8 3.481(8) no . 3_756
C31 F1 3.201(12) no . .
C31 F4 3.536(12) no . .
C31 C33 3.58(3) no . 2_755
C33 F3 3.29(2) no . 1_545
C33 F4 3.31(2) no . 2_745
C33 C31 3.58(3) no . 2_745
C34 N4 3.58(3) no . 2_645
C34 C5 3.53(2) no . 2_645
C34 C6 3.58(3) no . 2_645
Ru1 H13B 3.2566 no . .
Ru1 H15A 3.3098 no . .
Ru1 H17A 3.1312 no . .
Ru1 H19C 3.3932 no . .
Ru1 H24 3.1142 no . .
Ru1 H29 3.1595 no . .
O1 H13B 2.6857 no . .
O1 H17A 2.5569 no . .
O1 H17B 3.4085 no . .
O1 H29 2.5181 no . .
O1 H31A 2.5639 no . .
O1 H31B 3.5312 no . .
O1 H31C 2.4737 no . .
O3 H17A 3.5728 no . .
O3 H17B 3.5080 no . .
N1 H8 3.2340 no . .
N1 H10 3.2400 no . .
N1 H24 2.5454 no . .
N2 H4 3.0984 no . .
N2 H8 2.7005 no . .
N2 H24 3.4069 no . .
N3 H3 3.1452 no . .
N3 H13A 2.6480 no . .
N3 H13B 2.6053 no . .
N3 H13C 3.2887 no . .
N3 H14A 2.6507 no . .
N3 H14B 3.3093 no . .
N3 H14C 2.6636 no . .
N3 H15A 2.5975 no . .
N3 H15B 2.6913 no . .
N3 H15C 3.2991 no . .
N4 H6 3.0979 no . .
N4 H10 2.6966 no . .
N4 H24 3.3666 no . .
N5 H5 3.1251 no . .
N5 H17A 2.6188 no . .
N5 H17B 2.6490 no . .
N5 H17C 3.3017 no . .
N5 H18A 2.6567 no . .
N5 H18B 2.6724 no . .
N5 H18C 3.3203 no . .
N5 H19A 3.3152 no . .
N5 H19B 2.6720 no . .
N5 H19C 2.6347 no . .
N6 H15A 3.2373 no . .
N6 H19C 3.4186 no . .
N6 H21 3.2605 no . .
N6 H23 3.2437 no . .
N7 H13B 2.8724 no . .
N7 H15A 2.4697 no . .
N7 H17A 2.7742 no . .
N7 H19C 2.5310 no . .
N7 H26 3.2563 no . .
N7 H28 3.2444 no . .
C1 H3 3.2167 no . .
C1 H4 3.1886 no . .
C1 H13A 3.3213 no . .
C1 H13B 2.7528 no . .
C1 H15A 2.7779 no . .
C1 H15B 3.4216 no . .
C1 H24 3.5977 no . .
C2 H5 3.2010 no . .
C2 H6 3.1709 no . .
C2 H17A 2.7458 no . .
C2 H17B 3.2697 no . .
C2 H19B 3.3878 no . .
C2 H19C 2.8343 no . .
C3 H8 2.7965 no . .
C4 H13A 3.4271 no . .
C4 H14A 2.6477 no . .
C4 H14C 2.7112 no . .
C4 H15B 3.5212 no . .
C5 H10 2.8253 no . .
C6 H17B 3.4645 no . .
C6 H18A 2.6575 no . .
C6 H18B 2.6819 no . .
C6 H19B 3.4856 no . .
C7 H3 2.8206 no . .
C7 H9 3.2168 no . .
C7 H24 2.9057 no . .
C8 H3 2.9041 no . .
C8 H10 3.2780 no . .
C8 H24 3.5600 no . .
C10 H5 2.9327 no . .
C10 H8 3.2783 no . .
C10 H24 3.4772 no . .
C11 H5 2.8284 no . .
C11 H9 3.2062 no . .
C11 H24 2.8597 no . .
C12 H4 2.8208 no . .
C13 H14A 2.6670 no . .
C13 H14B 2.6752 no . .
C13 H14C 3.3325 no . .
C13 H15A 2.7995 no . .
C13 H15B 3.3772 no . .
C13 H15C 2.7031 no . .
C13 H29 3.1763 no . .
C13 H31A 3.4142 no . .
C14 H4 2.5198 no . .
C14 H13A 2.6430 no . .
C14 H13B 3.3333 no . .
C14 H13C 2.6956 no . .
C14 H15A 3.3167 no . .
C14 H15B 2.5853 no . .
C14 H15C 2.7054 no . .
C15 H13A 3.3815 no . .
C15 H13B 2.7731 no . .
C15 H13C 2.7223 no . .
C15 H14A 3.3206 no . .
C15 H14B 2.6660 no . .
C15 H14C 2.6198 no . .
C16 H6 2.8175 no . .
C17 H18A 2.6652 no . .
C17 H18B 3.3357 no . .
C17 H18C 2.6777 no . .
C17 H19A 2.7247 no . .
C17 H19B 3.3765 no . .
C17 H19C 2.7467 no . .
C17 H29 3.1003 no . .
C17 H31C 3.4437 no . .
C18 H6 2.5072 no . .
C18 H17A 3.3348 no . .
C18 H17B 2.6518 no . .
C18 H17C 2.6932 no . .
C18 H19A 2.7034 no . .
C18 H19B 2.6598 no . .
C18 H19C 3.3419 no . .
C19 H17A 2.7432 no . .
C19 H17B 3.3785 no . .
C19 H17C 2.7235 no . .
C19 H18A 3.3448 no . .
C19 H18B 2.6614 no . .
C19 H18C 2.6954 no . .
C20 H15A 2.9247 no . .
C20 H19C 3.0824 no . .
C20 H22 3.2525 no . .
C20 H24 3.1829 no . .
C20 H26 2.6861 no . .
C21 H23 3.2506 no . .
C21 H26 2.6974 no . .
C22 H24 3.2319 no . .
C23 H21 3.2499 no . .
C24 H22 3.2419 no . .
C25 H15A 2.4502 no . .
C25 H19C 2.5757 no . .
C25 H21 2.7119 no . .
C25 H27 3.2630 no . .
C25 H29 3.1980 no . .
C26 H15A 3.0182 no . .
C26 H19C 3.1561 no . .
C26 H21 2.7114 no . .
C26 H28 3.2583 no . .
C27 H15A 3.5070 no . .
C27 H29 3.2519 no . .
C28 H13B 3.4660 no . .
C28 H15A 3.5016 no . .
C28 H17A 3.5153 no . .
C28 H19C 3.5706 no . .
C28 H26 3.2585 no . .
C29 H13B 2.5785 no . .
C29 H13C 3.4587 no . .
C29 H15A 3.0220 no . .
C29 H17A 2.5406 no . .
C29 H17C 3.4636 no . .
C29 H19C 3.0528 no . .
C29 H27 3.2618 no . .
C29 H31C 3.5457 no . .
C30 H17A 3.0367 no . .
C30 H17B 3.2779 no . .
C30 H29 3.5622 no . .
C30 H31A 2.6390 no . .
C30 H31B 3.1871 no . .
C30 H31C 2.5868 no . .
C31 H13B 3.5887 no . .
C31 H29 3.3518 no . .
H3 H4 2.4747 no . .
H3 H8 2.3899 no . .
H4 H14A 2.2334 no . .
H4 H14B 3.4779 no . .
H4 H14C 2.3039 no . .
H5 H6 2.4475 no . .
H5 H10 2.4310 no . .
H6 H18A 2.2563 no . .
H6 H18B 2.2523 no . .
H6 H18C 3.4648 no . .
H8 H9 2.3548 no . .
H9 H10 2.3441 no . .
H13A H14A 2.4512 no . .
H13A H14B 2.9212 no . .
H13A H14C 3.5417 no . .
H13A H15C 3.5880 no . .
H13A H31A 3.0300 no . .
H13B H14A 3.5495 no . .
H13B H14B 3.5810 no . .
H13B H15A 2.6699 no . .
H13B H15C 3.0083 no . .
H13B H29 2.2898 no . .
H13B H31A 2.9538 no . .
H13B H31C 3.4016 no . .
H13C H14A 2.9869 no . .
H13C H14B 2.5166 no . .
H13C H14C 3.5851 no . .
H13C H15A 3.0781 no . .
H13C H15B 3.5852 no . .
H13C H15C 2.5111 no . .
H13C H29 3.2973 no . .
H14A H15B 3.4877 no . .
H14B H15A 3.5839 no . .
H14B H15B 2.8679 no . .
H14B H15C 2.5379 no . .
H14C H15A 3.4916 no . .
H14C H15B 2.3595 no . .
H14C H15C 2.9770 no . .
H15A H26 3.5508 no . .
H15A H29 3.5623 no . .
H17A H18A 3.5508 no . .
H17A H18C 3.5802 no . .
H17A H19A 3.0224 no . .
H17A H19C 2.5886 no . .
H17A H29 2.2196 no . .
H17A H31C 2.9083 no . .
H17B H18A 2.4564 no . .
H17B H18B 3.5488 no . .
H17B H18C 2.9342 no . .
H17B H31C 3.2639 no . .
H17C H18A 2.9771 no . .
H17C H18B 3.5858 no . .
H17C H18C 2.5144 no . .
H17C H19A 2.5437 no . .
H17C H19C 3.0260 no . .
H17C H29 3.2167 no . .
H18A H19B 3.5523 no . .
H18B H19A 2.9702 no . .
H18B H19B 2.4524 no . .
H18B H19C 3.5483 no . .
H18C H19A 2.5358 no . .
H18C H19B 2.9558 no . .
H18C H19C 3.5950 no . .
H19C H29 3.5460 no . .
H21 H22 2.3383 no . .
H21 H26 2.1451 no . .
H22 H23 2.3513 no . .
H23 H24 2.3139 no . .
H26 H27 2.3608 no . .
H27 H28 2.3612 no . .
H28 H29 2.3113 no . .
H29 H31A 3.3366 no . .
H29 H31C 2.6022 no . .
P1 H6 3.4847 no . 3_766
P1 H10 3.3189 no . 4_554
P1 H14A 3.5265 no . 2_755
P1 H23 3.4469 no . 2_655
P1 H28 3.4426 no . .
P1 H31C 3.3564 no . .
F1 H6 2.7397 no . 3_766
F1 H13A 3.5725 no . 2_755
F1 H14A 2.4730 no . 2_755
F1 H14B 3.5031 no . 2_755
F1 H18A 2.7358 no . 3_766
F1 H18B 2.9022 no . 3_766
F1 H31B 2.8196 no . .
F1 H31C 2.7209 no . .
F2 H4 3.4703 no . 2_755
F2 H9 2.4689 no . 4_554
F2 H10 2.4771 no . 4_554
F2 H13A 2.6090 no . 2_755
F2 H14A 2.8556 no . 2_755
F3 H5 3.3789 no . 3_766
F3 H6 2.4604 no . 3_766
F3 H13A 3.1463 no . 2_755
F3 H18A 3.4085 no . 3_766
F3 H22 2.7593 no . 2_655
F3 H23 3.2807 no . 2_655
F4 H5 3.1447 no . 4_554
F4 H10 2.5832 no . 4_554
F4 H28 3.1100 no . .
F4 H29 3.1762 no . .
F4 H31A 3.4739 no . .
F4 H31C 2.9667 no . .
F5 H17A 3.1137 no . .
F5 H17C 2.7935 no . .
F5 H18A 3.1322 no . 3_766
F5 H22 3.0351 no . 2_655
F5 H23 2.6148 no . 2_655
F5 H28 2.7397 no . .
F5 H29 2.6538 no . .
F5 H31C 2.6883 no . .
F6 H10 3.2887 no . 4_554
F6 H23 2.6698 no . 2_655
F6 H28 2.6714 no . .
O1 H8 3.3687 no . 3_756
O2 H3 2.6639 no . 3_756
O2 H8 2.2411 no . 3_756
O2 H21 2.2618 no . 4_555
O2 H26 2.8581 no . 4_555
O3 H8 3.0842 no . 3_756
O3 H18C 3.2546 no . 3_766
O3 H21 2.7356 no . 4_555
O3 H26 2.5692 no . 4_555
O4 H4 2.7570 no . .
O4 H14A 3.5457 no . .
O4 H14B 3.5360 no . 3_755
O4 H14C 2.9776 no . .
O4 H15C 3.1865 no . 3_755
N1 H8 3.4475 no . 3_756
N2 H9 3.4500 no . 3_756
N3 H19B 3.3160 no . 2_645
N6 H19A 3.5390 no . 2_645
C3 H9 3.4485 no . 3_756
C3 H19B 3.5539 no . 2_645
C3 H26 3.5307 no . 2_645
C4 H9 3.5853 no . 3_756
C4 H19B 3.0808 no . 2_645
C5 H13C 3.4286 no . 4_455
C7 H8 3.2886 no . 3_756
C8 H8 3.5623 no . 3_756
C8 H26 2.9558 no . 2_645
C8 H27 3.1881 no . 2_645
C9 H3 3.5050 no . 3_756
C9 H27 3.2119 no . 2_645
C10 H3 3.3335 no . 3_756
C11 H3 3.5851 no . 3_756
C14 H14B 3.5089 no . 3_755
C14 H14C 3.4029 no . 3_755
C15 H18B 3.4223 no . 2_645
C15 H18C 3.5853 no . 2_645
C17 H17B 3.4491 no . 3_766
C17 H18A 3.5102 no . 3_766
C18 H15B 3.0393 no . 2_655
C18 H17B 3.5041 no . 3_766
C18 H31B 3.4531 no . 3_766
C19 H15B 3.3321 no . 2_655
C21 H3 3.3271 no . 2_655
C21 H18C 3.5088 no . 2_645
C22 H17C 3.0590 no . 2_645
C23 H17C 3.2270 no . 2_645
C23 H19A 3.3336 no . 2_645
C23 H28 3.4098 no . 2_645
C24 H19A 3.2469 no . 2_645
C26 H3 3.5831 no . 2_655
C26 H8 3.1964 no . 2_655
C27 H24 3.3818 no . 2_655
C28 H23 3.0285 no . 2_655
C30 H8 2.6356 no . 3_756
C30 H9 3.5471 no . 3_756
C30 H21 2.9108 no . 4_555
C30 H26 3.1168 no . 4_555
C31 H18C 3.4271 no . 3_766
C32 H4 3.3173 no . .
C32 H31A 3.4955 no . 2_745
C32 H31B 3.2182 no . 2_745
C33 H4 2.9509 no . .
C33 H5 2.9353 no . 3_756
C33 H31A 3.1301 no . 2_745
C33 H31B 3.1974 no . 2_745
C34 H14B 3.4953 no . 3_755
C34 H15C 3.4564 no . 3_755
C34 H19B 3.4355 no . 2_645
C35 H13C 3.4108 no . 3_755
C35 H15C 3.5022 no . 3_755
C35 H24 3.5661 no . 2_645
C35 H28 3.4850 no . 3_755
H3 O2 2.6639 no . 3_756
H3 C9 3.5050 no . 3_756
H3 C10 3.3335 no . 3_756
H3 C11 3.5851 no . 3_756
H3 C21 3.3271 no . 2_645
H3 C26 3.5831 no . 2_645
H3 H10 3.5475 no . 3_756
H3 H21 2.7723 no . 2_645
H3 H26 2.9817 no . 2_645
H4 F2 3.4703 no . 2_745
H4 O4 2.7570 no . .
H4 C32 3.3173 no . .
H4 C33 2.9509 no . .
H4 H19B 3.1391 no . 2_645
H5 F3 3.3789 no . 3_766
H5 F4 3.1447 no . 4_455
H5 C33 2.9353 no . 3_756
H5 H13A 3.5552 no . 4_455
H5 H13C 2.9699 no . 4_455
H6 P1 3.4847 no . 3_766
H6 F1 2.7397 no . 3_766
H6 F3 2.4604 no . 3_766
H6 H13A 3.4703 no . 4_455
H6 H13C 3.3466 no . 4_455
H6 H14A 3.3333 no . 4_455
H6 H14B 3.1060 no . 4_455
H6 H22 3.5613 no . 4_555
H8 O1 3.3687 no . 3_756
H8 O2 2.2411 no . 3_756
H8 O3 3.0842 no . 3_756
H8 N1 3.4475 no . 3_756
H8 C7 3.2886 no . 3_756
H8 C8 3.5623 no . 3_756
H8 C26 3.1964 no . 2_645
H8 C30 2.6356 no . 3_756
H8 H21 3.3850 no . 2_645
H8 H26 2.4129 no . 2_645
H8 H27 3.3225 no . 2_645
H9 F2 2.4689 no . 4_455
H9 N2 3.4500 no . 3_756
H9 C3 3.4485 no . 3_756
H9 C4 3.5853 no . 3_756
H9 C30 3.5471 no . 3_756
H9 H13A 3.3109 no . 3_756
H9 H27 3.3431 no . 2_645
H9 H31A 3.3101 no . 3_756
H10 P1 3.3189 no . 4_455
H10 F2 2.4771 no . 4_455
H10 F4 2.5832 no . 4_455
H10 F6 3.2887 no . 4_455
H10 H3 3.5475 no . 3_756
H13A F1 3.5725 no . 2_745
H13A F2 2.6090 no . 2_745
H13A F3 3.1463 no . 2_745
H13A H5 3.5552 no . 4_554
H13A H6 3.4703 no . 4_554
H13A H9 3.3109 no . 3_756
H13C C5 3.4286 no . 4_554
H13C C35 3.4108 no . 3_755
H13C H5 2.9699 no . 4_554
H13C H6 3.3466 no . 4_554
H14A P1 3.5265 no . 2_745
H14A F1 2.4730 no . 2_745
H14A F2 2.8556 no . 2_745
H14A O4 3.5457 no . .
H14A H6 3.3333 no . 4_554
H14A H18B 3.4934 no . 4_554
H14B F1 3.5031 no . 2_745
H14B O4 3.5360 no . 3_755
H14B C14 3.5089 no . 3_755
H14B C34 3.4953 no . 3_755
H14B H6 3.1060 no . 4_554
H14B H14B 3.3365 no . 3_755
H14B H14C 2.7999 no . 3_755
H14B H18B 3.1734 no . 4_554
H14C O4 2.9776 no . .
H14C C14 3.4029 no . 3_755
H14C H14B 2.7999 no . 3_755
H14C H14C 3.1094 no . 3_755
H14C H18B 3.5830 no . 2_645
H14C H19B 3.1315 no . 2_645
H15A H18C 3.5753 no . 2_645
H15B C18 3.0393 no . 2_645
H15B C19 3.3321 no . 2_645
H15B H18B 2.4657 no . 2_645
H15B H18C 2.7981 no . 2_645
H15B H19A 3.1300 no . 2_645
H15B H19B 2.8054 no . 2_645
H15B H31B 3.5377 no . 4_454
H15C O4 3.1865 no . 3_755
H15C C34 3.4564 no . 3_755
H15C C35 3.5022 no . 3_755
H15C H31B 3.4391 no . 4_454
H17A F5 3.1137 no . .
H17B C17 3.4491 no . 3_766
H17B C18 3.5041 no . 3_766
H17B H17B 2.8541 no . 3_766
H17B H17C 3.2212 no . 3_766
H17B H18A 2.9462 no . 3_766
H17B H18C 3.2498 no . 3_766
H17C F5 2.7935 no . .
H17C C22 3.0590 no . 2_655
H17C C23 3.2270 no . 2_655
H17C H17B 3.2212 no . 3_766
H17C H18A 3.2622 no . 3_766
H17C H22 2.9215 no . 2_655
H17C H23 3.2118 no . 2_655
H18A F1 2.7358 no . 3_766
H18A F3 3.4085 no . 3_766
H18A F5 3.1322 no . 3_766
H18A C17 3.5102 no . 3_766
H18A H17B 2.9462 no . 3_766
H18A H17C 3.2622 no . 3_766
H18A H31B 3.3873 no . 3_766
H18A H31C 3.1343 no . 3_766
H18B F1 2.9022 no . 3_766
H18B C15 3.4223 no . 2_655
H18B H14A 3.4934 no . 4_455
H18B H14B 3.1734 no . 4_455
H18B H14C 3.5830 no . 2_655
H18B H15B 2.4657 no . 2_655
H18B H31B 3.2908 no . 3_766
H18C O3 3.2546 no . 3_766
H18C C15 3.5853 no . 2_655
H18C C21 3.5088 no . 2_655
H18C C31 3.4271 no . 3_766
H18C H15A 3.5753 no . 2_655
H18C H15B 2.7981 no . 2_655
H18C H17B 3.2498 no . 3_766
H18C H21 3.5557 no . 2_655
H18C H31B 3.1101 no . 3_766
H18C H31C 3.3588 no . 3_766
H19A N6 3.5390 no . 2_655
H19A C23 3.3336 no . 2_655
H19A C24 3.2469 no . 2_655
H19A H15B 3.1300 no . 2_655
H19A H24 3.5039 no . 2_655
H19B N3 3.3160 no . 2_655
H19B C3 3.5539 no . 2_655
H19B C4 3.0808 no . 2_655
H19B C34 3.4355 no . 2_655
H19B H4 3.1391 no . 2_655
H19B H14C 3.1315 no . 2_655
H19B H15B 2.8054 no . 2_655
H21 O2 2.2618 no . 4_454
H21 O3 2.7356 no . 4_454
H21 C30 2.9108 no . 4_454
H21 H3 2.7723 no . 2_655
H21 H8 3.3850 no . 2_655
H21 H18C 3.5557 no . 2_645
H22 F3 2.7593 no . 2_645
H22 F5 3.0351 no . 2_645
H22 H6 3.5613 no . 4_454
H22 H17C 2.9215 no . 2_645
H23 P1 3.4469 no . 2_645
H23 F3 3.2807 no . 2_645
H23 F5 2.6148 no . 2_645
H23 F6 2.6698 no . 2_645
H23 C28 3.0285 no . 2_645
H23 H17C 3.2118 no . 2_645
H23 H28 2.5624 no . 2_645
H24 C27 3.3818 no . 2_645
H24 C35 3.5661 no . 2_655
H24 H19A 3.5039 no . 2_645
H24 H27 3.0660 no . 2_645
H26 O2 2.8581 no . 4_454
H26 O3 2.5692 no . 4_454
H26 C3 3.5307 no . 2_655
H26 C8 2.9559 no . 2_655
H26 C30 3.1168 no . 4_454
H26 H3 2.9817 no . 2_655
H26 H8 2.4129 no . 2_655
H27 C8 3.1881 no . 2_655
H27 C9 3.2119 no . 2_655
H27 H8 3.3225 no . 2_655
H27 H9 3.3431 no . 2_655
H27 H24 3.0660 no . 2_655
H28 P1 3.4426 no . .
H28 F4 3.1100 no . .
H28 F5 2.7397 no . .
H28 F6 2.6714 no . .
H28 C23 3.4098 no . 2_655
H28 C35 3.4850 no . 3_755
H28 H23 2.5624 no . 2_655
H29 F4 3.1762 no . .
H29 F5 2.6538 no . .
H31A F4 3.4739 no . .
H31A C32 3.4955 no . 2_755
H31A C33 3.1301 no . 2_755
H31A H9 3.3101 no . 3_756
H31B F1 2.8196 no . .
H31B C18 3.4531 no . 3_766
H31B C32 3.2182 no . 2_755
H31B C33 3.1974 no . 2_755
H31B H15B 3.5377 no . 4_555
H31B H15C 3.4391 no . 4_555
H31B H18A 3.3873 no . 3_766
H31B H18B 3.2908 no . 3_766
H31B H18C 3.1101 no . 3_766
H31C P1 3.3564 no . .
H31C F1 2.7209 no . .
H31C F4 2.9667 no . .
H31C F5 2.6883 no . .
H31C H18A 3.1343 no . 3_766
H31C H18C 3.3588 no . 3_766

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

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN/ether'
####################################################################### 
# 
# 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_1446a
_database_code_depnum_ccdc_archive 'CCDC 1039535'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C33 H39 F12 N9 P2 Ru'
_chemical_formula_moiety         'C31 H36 N8 Ru, P2 F12, C2 H3 N'
_chemical_formula_weight         952.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   24.816(5)
_cell_length_b                   17.489(3)
_cell_length_c                   19.357(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.388(2)
_cell_angle_gamma                90.0000
_cell_volume                     7875(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17574
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3856.00
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.972

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

_diffrn_ambient_temperature      93
_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            65122
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_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             18012
_reflns_number_gt                14312
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.1826
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18012
_refine_ls_number_parameters     1043
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0761P)²+16.1354P] 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         1.730
_refine_diff_density_min         -1.330
_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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
P P 0.1023 0.0942
;
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)
;

#==============================================================================
# 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
Ru1 Ru 0.133871(15) 0.22266(2) 0.256301(19) 0.01679(10) Uani 1.0 4 d . . .
Ru2 Ru 0.344734(16) 0.73286(2) 0.34847(2) 0.01908(10) Uani 1.0 4 d . . .
P1 P 0.39004(7) 0.01485(9) 0.10219(9) 0.0377(4) Uani 1.0 4 d . . .
P2 P 0.47461(6) 0.15926(8) 0.43872(8) 0.0305(3) Uani 1.0 4 d . . .
P3 P 0.06452(6) 0.64171(7) 0.00431(7) 0.0229(3) Uani 1.0 4 d . . .
P4 P 0.12474(6) 0.48933(7) 0.48540(7) 0.0246(3) Uani 1.0 4 d . . .
F1 F 0.4018(3) -0.0719(3) 0.0895(3) 0.0819(16) Uani 1.0 4 d . . .
F2 F 0.4165(3) 0.0410(3) 0.0431(4) 0.0936(18) Uani 1.0 4 d . . .
F3 F 0.4498(2) 0.0184(3) 0.1635(3) 0.103(3) Uani 1.0 4 d . . .
F4 F 0.3288(3) 0.0095(4) 0.0386(3) 0.0930(18) Uani 1.0 4 d . . .
F5 F 0.36105(17) -0.0139(3) 0.1589(2) 0.0569(11) Uani 1.0 4 d . . .
F6 F 0.3761(3) 0.1002(3) 0.1138(3) 0.0819(16) Uani 1.0 4 d . . .
F7 F 0.51346(14) 0.08466(19) 0.4588(2) 0.0473(9) Uani 1.0 4 d . . .
F8 F 0.45102(15) 0.1336(2) 0.35419(19) 0.0459(9) Uani 1.0 4 d . . .
F9 F 0.52520(14) 0.20639(19) 0.42573(19) 0.0399(8) Uani 1.0 4 d . . .
F10 F 0.42254(15) 0.1139(2) 0.4510(3) 0.0528(10) Uani 1.0 4 d . . .
F11 F 0.49754(15) 0.1848(2) 0.52330(18) 0.0453(9) Uani 1.0 4 d . . .
F12 F 0.43456(15) 0.2339(2) 0.4188(3) 0.0511(10) Uani 1.0 4 d . . .
F13 F 0.05514(14) 0.64751(17) -0.08157(16) 0.0338(7) Uani 1.0 4 d . . .
F14 F 0.00134(13) 0.67449(18) -0.01120(17) 0.0348(8) Uani 1.0 4 d . . .
F15 F 0.08942(14) 0.72693(16) 0.01625(18) 0.0370(8) Uani 1.0 4 d . . .
F16 F 0.04051(14) 0.55667(16) -0.00674(16) 0.0338(7) Uani 1.0 4 d . . .
F17 F 0.12787(13) 0.60932(19) 0.0211(2) 0.0405(8) Uani 1.0 4 d . . .
F18 F 0.07394(13) 0.63623(18) 0.09108(16) 0.0335(7) Uani 1.0 4 d . . .
F19 F 0.13665(13) 0.46757(18) 0.41209(16) 0.0333(7) Uani 1.0 4 d . . .
F20 F 0.05735(12) 0.48237(16) 0.44167(16) 0.0294(7) Uani 1.0 4 d . . .
F21 F 0.12275(14) 0.57835(17) 0.46494(18) 0.0356(8) Uani 1.0 4 d . . .
F22 F 0.12727(14) 0.39998(16) 0.50672(18) 0.0349(8) Uani 1.0 4 d . . .
F23 F 0.19257(13) 0.49602(18) 0.52916(18) 0.0385(8) Uani 1.0 4 d . . .
F24 F 0.11274(16) 0.51032(19) 0.55918(17) 0.0410(8) Uani 1.0 4 d . . .
N1 N 0.07141(16) 0.2698(2) 0.2870(2) 0.0170(8) Uani 1.0 4 d . . .
N2 N 0.08097(17) 0.3728(2) 0.2206(2) 0.0194(8) Uani 1.0 4 d . . .
N3 N 0.13512(16) 0.3785(3) 0.1555(2) 0.0203(8) Uani 1.0 4 d . . .
N4 N 0.07396(17) 0.1596(2) 0.3488(2) 0.0188(8) Uani 1.0 4 d . . .
N5 N 0.11967(17) 0.0584(2) 0.3377(2) 0.0210(8) Uani 1.0 4 d . . .
N6 N 0.19886(17) 0.2625(2) 0.3478(2) 0.0189(8) Uani 1.0 4 d . . .
N7 N 0.20574(16) 0.1782(3) 0.2386(2) 0.0201(8) Uani 1.0 4 d . . .
N8 N 0.07677(17) 0.1817(2) 0.1609(2) 0.0198(8) Uani 1.0 4 d . . .
N9 N -0.0257(2) 0.0769(3) 0.2227(3) 0.0358(11) Uani 1.0 4 d . . .
N10 N 0.39457(16) 0.8213(3) 0.3413(2) 0.0207(8) Uani 1.0 4 d . . .
N11 N 0.36007(18) 0.8810(3) 0.4207(3) 0.0242(9) Uani 1.0 4 d . . .
N12 N 0.30827(17) 0.8278(3) 0.4758(3) 0.0232(9) Uani 1.0 4 d . . .
N13 N 0.41806(18) 0.7463(3) 0.2602(3) 0.0271(9) Uani 1.0 4 d . . .
N14 N 0.39787(18) 0.6264(3) 0.2429(3) 0.0272(10) Uani 1.0 4 d . . .
N15 N 0.27675(16) 0.7754(2) 0.2618(2) 0.0182(8) Uani 1.0 4 d . . .
N16 N 0.28220(17) 0.6504(3) 0.3401(2) 0.0222(9) Uani 1.0 4 d . . .
N17 N 0.40886(17) 0.6830(3) 0.4329(3) 0.0222(9) Uani 1.0 4 d . . .
N18 N 0.3175(3) 0.3955(5) 0.0379(5) 0.073(2) Uani 1.0 4 d . . .
C1 C 0.12258(19) 0.3316(3) 0.2042(3) 0.0192(9) Uani 1.0 4 d . . .
C2 C 0.11332(19) 0.1327(3) 0.3174(3) 0.0188(9) Uani 1.0 4 d . . .
C3 C 0.0679(3) 0.4419(3) 0.1827(3) 0.0245(10) Uani 1.0 4 d . . .
C4 C 0.1018(2) 0.4447(3) 0.1426(3) 0.0254(11) Uani 1.0 4 d . . .
C5 C 0.0575(2) 0.1020(3) 0.3881(3) 0.0224(10) Uani 1.0 4 d . . .
C6 C 0.0866(2) 0.0400(3) 0.3806(3) 0.0245(11) Uani 1.0 4 d . . .
C7 C 0.0539(2) 0.3418(3) 0.2670(3) 0.0199(10) Uani 1.0 4 d . . .
C8 C 0.0146(2) 0.3791(3) 0.2909(3) 0.0238(10) Uani 1.0 4 d . . .
C9 C -0.0064(2) 0.3395(3) 0.3379(3) 0.0248(11) Uani 1.0 4 d . . .
C10 C 0.0111(2) 0.2648(3) 0.3590(3) 0.0231(10) Uani 1.0 4 d . . .
C11 C 0.0511(2) 0.2321(3) 0.3327(3) 0.0213(10) Uani 1.0 4 d . . .
C12 C 0.1782(2) 0.3630(3) 0.1183(3) 0.0255(11) Uani 1.0 4 d . . .
C13 C 0.1555(3) 0.2946(3) 0.0661(3) 0.0292(12) Uani 1.0 4 d . . .
C14 C 0.1838(3) 0.4334(3) 0.0746(3) 0.0319(12) Uani 1.0 4 d . . .
C15 C 0.2360(2) 0.3461(4) 0.1772(3) 0.0322(13) Uani 1.0 4 d . . .
C16 C 0.1544(3) 0.0007(3) 0.3140(3) 0.0243(11) Uani 1.0 4 d . . .
C17 C 0.1316(3) -0.0003(3) 0.2304(3) 0.0295(12) Uani 1.0 4 d . . .
C18 C 0.1468(3) -0.0788(3) 0.3424(4) 0.0338(13) Uani 1.0 4 d . . .
C19 C 0.2175(3) 0.0229(4) 0.3471(4) 0.0364(13) Uani 1.0 4 d . . .
C20 C 0.2531(2) 0.2436(3) 0.3522(3) 0.0221(10) Uani 1.0 4 d . . .
C21 C 0.3005(3) 0.2716(3) 0.4084(3) 0.0330(13) Uani 1.0 4 d . . .
C22 C 0.2930(3) 0.3192(4) 0.4614(3) 0.0346(13) Uani 1.0 4 d . . .
C23 C 0.2380(3) 0.3372(3) 0.4573(3) 0.0269(11) Uani 1.0 4 d . . .
C24 C 0.1919(3) 0.3080(3) 0.4002(3) 0.0240(10) Uani 1.0 4 d . . .
C25 C 0.2566(2) 0.1942(3) 0.2934(3) 0.0243(10) Uani 1.0 4 d . . .
C26 C 0.3083(3) 0.1658(4) 0.2910(3) 0.0331(13) Uani 1.0 4 d . . .
C27 C 0.3088(3) 0.1211(4) 0.2329(4) 0.0369(14) Uani 1.0 4 d . . .
C28 C 0.2575(3) 0.1057(3) 0.1768(3) 0.0275(11) Uani 1.0 4 d . . .
C29 C 0.2072(2) 0.1353(3) 0.1814(3) 0.0194(9) Uani 1.0 4 d . . .
C30 C 0.04595(19) 0.1604(3) 0.1056(3) 0.0193(10) Uani 1.0 4 d . . .
C31 C 0.0069(2) 0.1336(3) 0.0340(3) 0.0259(11) Uani 1.0 4 d . . .
C32 C -0.0481(3) 0.1314(3) 0.1967(3) 0.0262(11) Uani 1.0 4 d . . .
C33 C -0.0760(3) 0.2028(3) 0.1637(4) 0.0361(13) Uani 1.0 4 d . . .
C34 C 0.3318(2) 0.8131(3) 0.4236(3) 0.0241(10) Uani 1.0 4 d . . .
C35 C 0.3859(2) 0.6891(3) 0.2779(3) 0.0220(10) Uani 1.0 4 d . . .
C36 C 0.3537(3) 0.9348(3) 0.4695(3) 0.0280(11) Uani 1.0 4 d . . .
C37 C 0.3212(3) 0.9019(3) 0.5031(3) 0.0283(11) Uani 1.0 4 d . . .
C38 C 0.4472(3) 0.7204(4) 0.2158(4) 0.0363(14) Uani 1.0 4 d . . .
C39 C 0.4349(3) 0.6457(4) 0.2057(4) 0.0355(13) Uani 1.0 4 d . . .
C40 C 0.3934(2) 0.8868(3) 0.3762(3) 0.0231(10) Uani 1.0 4 d . . .
C41 C 0.4208(3) 0.9522(3) 0.3657(3) 0.0298(12) Uani 1.0 4 d . . .
C42 C 0.4496(3) 0.9487(4) 0.3168(3) 0.0344(13) Uani 1.0 4 d . . .
C43 C 0.4509(3) 0.8813(3) 0.2788(3) 0.0318(12) Uani 1.0 4 d . . .
C44 C 0.4226(2) 0.8181(3) 0.2934(3) 0.0244(10) Uani 1.0 4 d . . .
C45 C 0.2780(3) 0.7704(3) 0.5079(3) 0.0273(11) Uani 1.0 4 d . . .
C46 C 0.3193(3) 0.7043(3) 0.5376(3) 0.0305(12) Uani 1.0 4 d . . .
C47 C 0.2639(3) 0.8065(4) 0.5711(3) 0.0340(13) Uani 1.0 4 d . . .
C48 C 0.2222(2) 0.7454(3) 0.4481(3) 0.0301(12) Uani 1.0 4 d . . .
C49 C 0.3791(3) 0.5461(3) 0.2493(3) 0.0306(12) Uani 1.0 4 d . . .
C50 C 0.4003(3) 0.5248(3) 0.3306(3) 0.0350(13) Uani 1.0 4 d . . .
C51 C 0.4062(3) 0.4919(4) 0.2080(4) 0.0461(16) Uani 1.0 4 d . . .
C52 C 0.3139(3) 0.5424(4) 0.2148(3) 0.0353(13) Uani 1.0 4 d . . .
C53 C 0.2274(2) 0.7330(3) 0.2413(3) 0.0210(10) Uani 1.0 4 d . . .
C54 C 0.1785(2) 0.7560(3) 0.1848(3) 0.0247(11) Uani 1.0 4 d . . .
C55 C 0.1789(3) 0.8238(3) 0.1467(3) 0.0251(11) Uani 1.0 4 d . . .
C56 C 0.2287(3) 0.8667(3) 0.1675(3) 0.0252(11) Uani 1.0 4 d . . .
C57 C 0.2762(2) 0.8410(3) 0.2245(3) 0.0225(10) Uani 1.0 4 d . . .
C58 C 0.2316(2) 0.6620(3) 0.2844(3) 0.0213(10) Uani 1.0 4 d . . .
C59 C 0.1865(3) 0.6098(3) 0.2698(3) 0.0288(11) Uani 1.0 4 d . . .
C60 C 0.1925(3) 0.5469(4) 0.3143(3) 0.0364(14) Uani 1.0 4 d . . .
C61 C 0.2433(3) 0.5364(3) 0.3723(3) 0.0333(13) Uani 1.0 4 d . . .
C62 C 0.2871(2) 0.5886(3) 0.3830(3) 0.0252(11) Uani 1.0 4 d . . .
C63 C 0.4470(3) 0.6541(3) 0.4760(3) 0.0252(11) Uani 1.0 4 d . . .
C64 C 0.4958(3) 0.6160(4) 0.5298(3) 0.0319(12) Uani 1.0 4 d . . .
C65 C 0.3545(4) 0.3525(5) 0.0654(5) 0.0564(19) Uani 1.0 4 d . . .
C66 C 0.3979(4) 0.2989(6) 0.0973(5) 0.077(3) Uani 1.0 4 d . . .
H3 H 0.0407 0.4791 0.1849 0.0294 Uiso 1.0 4 calc R . .
H4 H 0.1031 0.4852 0.1105 0.0305 Uiso 1.0 4 calc R . .
H5 H 0.0315 0.1061 0.4141 0.0269 Uiso 1.0 4 calc R . .
H6 H 0.0849 -0.0088 0.4013 0.0294 Uiso 1.0 4 calc R . .
H8 H 0.0025 0.4299 0.2757 0.0285 Uiso 1.0 4 calc R . .
H9 H -0.0332 0.3636 0.3561 0.0298 Uiso 1.0 4 calc R . .
H10 H -0.0039 0.2370 0.3904 0.0277 Uiso 1.0 4 calc R . .
H13A H 0.1189 0.3085 0.0280 0.0350 Uiso 1.0 4 calc R . .
H13B H 0.1495 0.2509 0.0943 0.0350 Uiso 1.0 4 calc R . .
H13C H 0.1835 0.2810 0.0429 0.0350 Uiso 1.0 4 calc R . .
H14A H 0.1943 0.4777 0.1075 0.0382 Uiso 1.0 4 calc R . .
H14B H 0.1469 0.4432 0.0352 0.0382 Uiso 1.0 4 calc R . .
H14C H 0.2135 0.4244 0.0530 0.0382 Uiso 1.0 4 calc R . .
H15A H 0.2329 0.3000 0.2044 0.0387 Uiso 1.0 4 calc R . .
H15B H 0.2475 0.3894 0.2114 0.0387 Uiso 1.0 4 calc R . .
H15C H 0.2649 0.3379 0.1540 0.0387 Uiso 1.0 4 calc R . .
H17A H 0.1349 0.0510 0.2118 0.0353 Uiso 1.0 4 calc R . .
H17B H 0.0912 -0.0161 0.2126 0.0353 Uiso 1.0 4 calc R . .
H17C H 0.1541 -0.0365 0.2128 0.0353 Uiso 1.0 4 calc R . .
H18A H 0.1062 -0.0935 0.3221 0.0405 Uiso 1.0 4 calc R . .
H18B H 0.1593 -0.0778 0.3963 0.0405 Uiso 1.0 4 calc R . .
H18C H 0.1700 -0.1159 0.3270 0.0405 Uiso 1.0 4 calc R . .
H19A H 0.2294 0.0230 0.4009 0.0437 Uiso 1.0 4 calc R . .
H19B H 0.2229 0.0740 0.3299 0.0437 Uiso 1.0 4 calc R . .
H19C H 0.2408 -0.0141 0.3316 0.0437 Uiso 1.0 4 calc R . .
H21 H 0.3381 0.2581 0.4106 0.0396 Uiso 1.0 4 calc R . .
H22 H 0.3253 0.3391 0.4999 0.0416 Uiso 1.0 4 calc R . .
H23 H 0.2318 0.3693 0.4934 0.0323 Uiso 1.0 4 calc R . .
H24 H 0.1540 0.3205 0.3979 0.0288 Uiso 1.0 4 calc R . .
H26 H 0.3433 0.1774 0.3296 0.0398 Uiso 1.0 4 calc R . .
H27 H 0.3439 0.1010 0.2314 0.0443 Uiso 1.0 4 calc R . .
H28 H 0.2568 0.0753 0.1358 0.0330 Uiso 1.0 4 calc R . .
H29 H 0.1720 0.1251 0.1424 0.0233 Uiso 1.0 4 calc R . .
H31A H 0.0221 0.1482 -0.0045 0.0311 Uiso 1.0 4 calc R . .
H31B H -0.0310 0.1568 0.0236 0.0311 Uiso 1.0 4 calc R . .
H31C H 0.0035 0.0778 0.0350 0.0311 Uiso 1.0 4 calc R . .
H33A H -0.0466 0.2410 0.1654 0.0433 Uiso 1.0 4 calc R . .
H33B H -0.0997 0.2217 0.1913 0.0433 Uiso 1.0 4 calc R . .
H33C H -0.1003 0.1936 0.1124 0.0433 Uiso 1.0 4 calc R . .
H36 H 0.3693 0.9850 0.4774 0.0335 Uiso 1.0 4 calc R . .
H37 H 0.3090 0.9249 0.5395 0.0340 Uiso 1.0 4 calc R . .
H38 H 0.4711 0.7494 0.1964 0.0436 Uiso 1.0 4 calc R . .
H39 H 0.4491 0.6116 0.1779 0.0427 Uiso 1.0 4 calc R . .
H41 H 0.4197 0.9981 0.3914 0.0358 Uiso 1.0 4 calc R . .
H42 H 0.4690 0.9927 0.3087 0.0413 Uiso 1.0 4 calc R . .
H43 H 0.4702 0.8787 0.2444 0.0382 Uiso 1.0 4 calc R . .
H46A H 0.3005 0.6648 0.5570 0.0366 Uiso 1.0 4 calc R . .
H46B H 0.3536 0.7228 0.5771 0.0366 Uiso 1.0 4 calc R . .
H46C H 0.3305 0.6828 0.4978 0.0366 Uiso 1.0 4 calc R . .
H47A H 0.2378 0.8498 0.5525 0.0408 Uiso 1.0 4 calc R . .
H47B H 0.2994 0.8245 0.6088 0.0408 Uiso 1.0 4 calc R . .
H47C H 0.2454 0.7684 0.5926 0.0408 Uiso 1.0 4 calc R . .
H48A H 0.2305 0.7268 0.4052 0.0361 Uiso 1.0 4 calc R . .
H48B H 0.1958 0.7890 0.4336 0.0361 Uiso 1.0 4 calc R . .
H48C H 0.2043 0.7044 0.4672 0.0361 Uiso 1.0 4 calc R . .
H50A H 0.3827 0.5589 0.3570 0.0420 Uiso 1.0 4 calc R . .
H50B H 0.4422 0.5300 0.3512 0.0420 Uiso 1.0 4 calc R . .
H50C H 0.3896 0.4718 0.3360 0.0420 Uiso 1.0 4 calc R . .
H51A H 0.4482 0.4935 0.2311 0.0553 Uiso 1.0 4 calc R . .
H51B H 0.3951 0.5079 0.1564 0.0553 Uiso 1.0 4 calc R . .
H51C H 0.3927 0.4396 0.2103 0.0553 Uiso 1.0 4 calc R . .
H52A H 0.3024 0.5461 0.1611 0.0423 Uiso 1.0 4 calc R . .
H52B H 0.2969 0.5849 0.2332 0.0423 Uiso 1.0 4 calc R . .
H52C H 0.3003 0.4938 0.2279 0.0423 Uiso 1.0 4 calc R . .
H54 H 0.1447 0.7258 0.1717 0.0296 Uiso 1.0 4 calc R . .
H55 H 0.1456 0.8399 0.1075 0.0302 Uiso 1.0 4 calc R . .
H56 H 0.2302 0.9132 0.1429 0.0302 Uiso 1.0 4 calc R . .
H57 H 0.3102 0.8710 0.2384 0.0270 Uiso 1.0 4 calc R . .
H59 H 0.1519 0.6177 0.2293 0.0346 Uiso 1.0 4 calc R . .
H60 H 0.1620 0.5111 0.3052 0.0437 Uiso 1.0 4 calc R . .
H61 H 0.2481 0.4939 0.4044 0.0399 Uiso 1.0 4 calc R . .
H62 H 0.3223 0.5804 0.4225 0.0302 Uiso 1.0 4 calc R . .
H64A H 0.5284 0.6161 0.5123 0.0382 Uiso 1.0 4 calc R . .
H64B H 0.4853 0.5631 0.5362 0.0382 Uiso 1.0 4 calc R . .
H64C H 0.5064 0.6429 0.5770 0.0382 Uiso 1.0 4 calc R . .
H66A H 0.3918 0.2539 0.0654 0.0920 Uiso 1.0 4 calc R . .
H66B H 0.3970 0.2837 0.1456 0.0920 Uiso 1.0 4 calc R . .
H66C H 0.4354 0.3217 0.1033 0.0920 Uiso 1.0 4 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  '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
Ru1 N1 2.019(5) yes . .
Ru1 N6 2.057(4) yes . .
Ru1 N7 2.081(5) yes . .
Ru1 N8 2.027(4) yes . .
Ru1 C1 2.128(5) yes . .
Ru1 C2 2.134(5) yes . .
Ru2 N10 2.015(4) yes . .
Ru2 N15 2.060(4) yes . .
Ru2 N16 2.082(5) yes . .
Ru2 N17 2.038(4) yes . .
Ru2 C34 2.124(6) yes . .
Ru2 C35 2.115(6) yes . .
P1 F1 1.581(5) yes . .
P1 F2 1.572(8) yes . .
P1 F3 1.544(5) yes . .
P1 F4 1.591(5) yes . .
P1 F5 1.590(6) yes . .
P1 F6 1.566(5) yes . .
P2 F7 1.588(4) yes . .
P2 F8 1.598(4) yes . .
P2 F9 1.593(4) yes . .
P2 F10 1.603(5) yes . .
P2 F11 1.598(4) yes . .
P2 F12 1.604(4) yes . .
P3 F13 1.600(4) yes . .
P3 F14 1.597(4) yes . .
P3 F15 1.599(4) yes . .
P3 F16 1.589(4) yes . .
P3 F17 1.594(4) yes . .
P3 F18 1.616(4) yes . .
P4 F19 1.593(4) yes . .
P4 F20 1.594(3) yes . .
P4 F21 1.603(4) yes . .
P4 F22 1.612(4) yes . .
P4 F23 1.603(4) yes . .
P4 F24 1.600(4) yes . .
N1 C7 1.343(6) yes . .
N1 C11 1.335(7) yes . .
N2 C1 1.385(7) yes . .
N2 C3 1.393(6) yes . .
N2 C7 1.405(8) yes . .
N3 C1 1.365(7) yes . .
N3 C4 1.395(7) yes . .
N3 C12 1.508(8) yes . .
N4 C2 1.400(7) yes . .
N4 C5 1.407(7) yes . .
N4 C11 1.378(6) yes . .
N5 C2 1.351(6) yes . .
N5 C6 1.394(8) yes . .
N5 C16 1.498(7) yes . .
N6 C20 1.359(7) yes . .
N6 C24 1.349(7) yes . .
N7 C25 1.366(6) yes . .
N7 C29 1.348(7) yes . .
N8 C30 1.140(6) yes . .
N9 C32 1.130(7) yes . .
N10 C40 1.336(7) yes . .
N10 C44 1.340(8) yes . .
N11 C34 1.389(7) yes . .
N11 C36 1.380(8) yes . .
N11 C40 1.390(8) yes . .
N12 C34 1.356(8) yes . .
N12 C37 1.393(7) yes . .
N12 C45 1.512(8) yes . .
N13 C35 1.394(7) yes . .
N13 C38 1.379(9) yes . .
N13 C44 1.398(7) yes . .
N14 C35 1.374(7) yes . .
N14 C39 1.392(9) yes . .
N14 C49 1.498(7) yes . .
N15 C53 1.368(6) yes . .
N15 C57 1.353(7) yes . .
N16 C58 1.356(6) yes . .
N16 C62 1.344(7) yes . .
N17 C63 1.137(6) yes . .
N18 C65 1.163(11) yes . .
C3 C4 1.327(9) yes . .
C5 C6 1.338(8) yes . .
C7 C8 1.380(8) yes . .
C8 C9 1.382(8) yes . .
C9 C10 1.393(7) yes . .
C10 C11 1.387(8) yes . .
C12 C13 1.539(7) yes . .
C12 C14 1.527(8) yes . .
C12 C15 1.519(7) yes . .
C16 C17 1.516(8) yes . .
C16 C18 1.531(8) yes . .
C16 C19 1.521(8) yes . .
C20 C21 1.385(7) yes . .
C20 C25 1.455(8) yes . .
C21 C22 1.382(9) yes . .
C22 C23 1.377(9) yes . .
C23 C24 1.382(7) yes . .
C25 C26 1.391(8) yes . .
C26 C27 1.374(9) yes . .
C27 C28 1.383(7) yes . .
C28 C29 1.384(8) yes . .
C30 C31 1.464(6) yes . .
C32 C33 1.462(8) yes . .
C36 C37 1.330(9) yes . .
C38 C39 1.340(9) yes . .
C40 C41 1.382(8) yes . .
C41 C42 1.373(10) yes . .
C42 C43 1.394(9) yes . .
C43 C44 1.390(8) yes . .
C45 C46 1.519(8) yes . .
C45 C47 1.521(9) yes . .
C45 C48 1.527(7) yes . .
C49 C50 1.522(8) yes . .
C49 C51 1.539(10) yes . .
C49 C52 1.522(8) yes . .
C53 C54 1.379(6) yes . .
C53 C58 1.479(7) yes . .
C54 C55 1.396(8) yes . .
C55 C56 1.381(8) yes . .
C56 C57 1.379(6) yes . .
C58 C59 1.395(8) yes . .
C59 C60 1.372(8) yes . .
C60 C61 1.378(7) yes . .
C61 C62 1.377(8) yes . .
C63 C64 1.455(7) yes . .
C65 C66 1.397(12) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.980 no . .
C52 H52B 0.980 no . .
C52 H52C 0.980 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C64 H64A 0.980 no . .
C64 H64B 0.980 no . .
C64 H64C 0.980 no . .
C66 H66A 0.980 no . .
C66 H66B 0.980 no . .
C66 H66C 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
N1 Ru1 N6 93.47(16) yes . . .
N1 Ru1 N7 172.34(14) yes . . .
N1 Ru1 N8 92.74(16) yes . . .
N1 Ru1 C1 77.64(18) yes . . .
N1 Ru1 C2 77.43(18) yes . . .
N6 Ru1 N7 78.96(16) yes . . .
N6 Ru1 N8 173.47(19) yes . . .
N6 Ru1 C1 92.25(15) yes . . .
N6 Ru1 C2 92.29(16) yes . . .
N7 Ru1 N8 94.88(17) yes . . .
N7 Ru1 C1 103.61(19) yes . . .
N7 Ru1 C2 101.51(18) yes . . .
N8 Ru1 C1 87.11(15) yes . . .
N8 Ru1 C2 91.03(16) yes . . .
C1 Ru1 C2 154.9(2) yes . . .
N10 Ru2 N15 90.87(15) yes . . .
N10 Ru2 N16 169.89(14) yes . . .
N10 Ru2 N17 93.28(16) yes . . .
N10 Ru2 C34 77.4(2) yes . . .
N10 Ru2 C35 77.69(19) yes . . .
N15 Ru2 N16 79.03(15) yes . . .
N15 Ru2 N17 175.64(16) yes . . .
N15 Ru2 C34 92.48(16) yes . . .
N15 Ru2 C35 92.71(17) yes . . .
N16 Ru2 N17 96.82(16) yes . . .
N16 Ru2 C34 102.99(19) yes . . .
N16 Ru2 C35 102.36(19) yes . . .
N17 Ru2 C34 89.74(17) yes . . .
N17 Ru2 C35 86.87(18) yes . . .
C34 Ru2 C35 154.6(2) yes . . .
F1 P1 F2 91.1(4) yes . . .
F1 P1 F3 88.7(3) yes . . .
F1 P1 F4 90.1(3) yes . . .
F1 P1 F5 87.5(3) yes . . .
F1 P1 F6 178.0(3) yes . . .
F2 P1 F3 90.9(4) yes . . .
F2 P1 F4 89.0(3) yes . . .
F2 P1 F5 177.2(3) yes . . .
F2 P1 F6 89.7(3) yes . . .
F3 P1 F4 178.9(4) yes . . .
F3 P1 F5 91.5(3) yes . . .
F3 P1 F6 93.0(3) yes . . .
F4 P1 F5 88.6(3) yes . . .
F4 P1 F6 88.1(3) yes . . .
F5 P1 F6 91.6(3) yes . . .
F7 P2 F8 89.7(2) yes . . .
F7 P2 F9 91.1(2) yes . . .
F7 P2 F10 90.5(2) yes . . .
F7 P2 F11 90.5(2) yes . . .
F7 P2 F12 179.1(3) yes . . .
F8 P2 F9 90.7(2) yes . . .
F8 P2 F10 89.2(3) yes . . .
F8 P2 F11 179.4(3) yes . . .
F8 P2 F12 90.4(2) yes . . .
F9 P2 F10 178.4(2) yes . . .
F9 P2 F11 89.9(2) yes . . .
F9 P2 F12 89.8(2) yes . . .
F10 P2 F11 90.2(3) yes . . .
F10 P2 F12 88.5(2) yes . . .
F11 P2 F12 89.4(2) yes . . .
F13 P3 F14 90.23(18) yes . . .
F13 P3 F15 90.01(18) yes . . .
F13 P3 F16 90.43(17) yes . . .
F13 P3 F17 90.6(2) yes . . .
F13 P3 F18 179.76(18) yes . . .
F14 P3 F15 89.84(18) yes . . .
F14 P3 F16 90.75(19) yes . . .
F14 P3 F17 179.1(2) yes . . .
F14 P3 F18 89.64(19) yes . . .
F15 P3 F16 179.26(17) yes . . .
F15 P3 F17 89.87(19) yes . . .
F15 P3 F18 89.79(18) yes . . .
F16 P3 F17 89.53(19) yes . . .
F16 P3 F18 89.78(18) yes . . .
F17 P3 F18 89.51(19) yes . . .
F19 P4 F20 89.69(17) yes . . .
F19 P4 F21 90.6(2) yes . . .
F19 P4 F22 89.64(19) yes . . .
F19 P4 F23 90.09(19) yes . . .
F19 P4 F24 179.45(19) yes . . .
F20 P4 F21 90.38(17) yes . . .
F20 P4 F22 90.12(17) yes . . .
F20 P4 F23 179.7(2) yes . . .
F20 P4 F24 90.3(2) yes . . .
F21 P4 F22 179.43(17) yes . . .
F21 P4 F23 89.77(18) yes . . .
F21 P4 F24 89.9(2) yes . . .
F22 P4 F23 89.74(17) yes . . .
F22 P4 F24 89.8(2) yes . . .
F23 P4 F24 90.0(2) yes . . .
Ru1 N1 C7 120.2(4) yes . . .
Ru1 N1 C11 119.8(3) yes . . .
C7 N1 C11 119.7(5) yes . . .
C1 N2 C3 112.6(5) yes . . .
C1 N2 C7 120.5(4) yes . . .
C3 N2 C7 126.7(5) yes . . .
C1 N3 C4 111.0(5) yes . . .
C1 N3 C12 126.3(4) yes . . .
C4 N3 C12 122.7(5) yes . . .
C2 N4 C5 111.8(4) yes . . .
C2 N4 C11 120.3(5) yes . . .
C5 N4 C11 127.4(5) yes . . .
C2 N5 C6 111.2(5) yes . . .
C2 N5 C16 125.4(5) yes . . .
C6 N5 C16 123.2(4) yes . . .
Ru1 N6 C20 115.7(4) yes . . .
Ru1 N6 C24 125.5(4) yes . . .
C20 N6 C24 118.7(4) yes . . .
Ru1 N7 C25 114.1(4) yes . . .
Ru1 N7 C29 127.8(3) yes . . .
C25 N7 C29 118.1(5) yes . . .
Ru1 N8 C30 177.0(5) yes . . .
Ru2 N10 C40 120.1(4) yes . . .
Ru2 N10 C44 119.7(4) yes . . .
C40 N10 C44 119.6(5) yes . . .
C34 N11 C36 112.0(5) yes . . .
C34 N11 C40 120.3(5) yes . . .
C36 N11 C40 127.5(5) yes . . .
C34 N12 C37 110.9(5) yes . . .
C34 N12 C45 125.9(5) yes . . .
C37 N12 C45 122.9(5) yes . . .
C35 N13 C38 112.8(5) yes . . .
C35 N13 C44 119.5(5) yes . . .
C38 N13 C44 127.4(5) yes . . .
C35 N14 C39 110.9(5) yes . . .
C35 N14 C49 125.5(5) yes . . .
C39 N14 C49 123.4(5) yes . . .
Ru2 N15 C53 115.9(3) yes . . .
Ru2 N15 C57 126.5(3) yes . . .
C53 N15 C57 117.6(4) yes . . .
Ru2 N16 C58 114.7(4) yes . . .
Ru2 N16 C62 127.2(3) yes . . .
C58 N16 C62 118.1(5) yes . . .
Ru2 N17 C63 174.3(5) yes . . .
Ru1 C1 N2 110.0(4) yes . . .
Ru1 C1 N3 147.3(4) yes . . .
N2 C1 N3 102.4(4) yes . . .
Ru1 C2 N4 109.3(3) yes . . .
Ru1 C2 N5 147.6(5) yes . . .
N4 C2 N5 103.0(5) yes . . .
N2 C3 C4 105.2(5) yes . . .
N3 C4 C3 108.8(5) yes . . .
N4 C5 C6 104.7(5) yes . . .
N5 C6 C5 109.2(5) yes . . .
N1 C7 N2 111.5(5) yes . . .
N1 C7 C8 122.9(5) yes . . .
N2 C7 C8 125.6(5) yes . . .
C7 C8 C9 117.1(5) yes . . .
C8 C9 C10 120.8(6) yes . . .
C9 C10 C11 118.0(5) yes . . .
N1 C11 N4 112.6(5) yes . . .
N1 C11 C10 121.5(5) yes . . .
N4 C11 C10 125.9(5) yes . . .
N3 C12 C13 107.1(5) yes . . .
N3 C12 C14 109.5(5) yes . . .
N3 C12 C15 108.5(5) yes . . .
C13 C12 C14 110.3(5) yes . . .
C13 C12 C15 112.1(5) yes . . .
C14 C12 C15 109.2(5) yes . . .
N5 C16 C17 107.2(4) yes . . .
N5 C16 C18 110.2(5) yes . . .
N5 C16 C19 108.5(4) yes . . .
C17 C16 C18 109.0(4) yes . . .
C17 C16 C19 113.4(6) yes . . .
C18 C16 C19 108.5(4) yes . . .
N6 C20 C21 121.0(5) yes . . .
N6 C20 C25 115.0(4) yes . . .
C21 C20 C25 124.0(5) yes . . .
C20 C21 C22 120.0(6) yes . . .
C21 C22 C23 118.8(5) yes . . .
C22 C23 C24 119.3(6) yes . . .
N6 C24 C23 122.2(5) yes . . .
N7 C25 C20 116.0(5) yes . . .
N7 C25 C26 120.9(5) yes . . .
C20 C25 C26 123.0(4) yes . . .
C25 C26 C27 120.2(5) yes . . .
C26 C27 C28 119.1(6) yes . . .
C27 C28 C29 118.8(6) yes . . .
N7 C29 C28 122.9(4) yes . . .
N8 C30 C31 179.1(6) yes . . .
N9 C32 C33 178.9(6) yes . . .
Ru2 C34 N11 109.8(4) yes . . .
Ru2 C34 N12 147.3(4) yes . . .
N11 C34 N12 102.8(5) yes . . .
Ru2 C35 N13 110.2(4) yes . . .
Ru2 C35 N14 147.5(4) yes . . .
N13 C35 N14 102.2(5) yes . . .
N11 C36 C37 105.8(5) yes . . .
N12 C37 C36 108.4(6) yes . . .
N13 C38 C39 105.6(6) yes . . .
N14 C39 C38 108.6(6) yes . . .
N10 C40 N11 111.9(5) yes . . .
N10 C40 C41 122.5(6) yes . . .
N11 C40 C41 125.6(5) yes . . .
C40 C41 C42 117.7(6) yes . . .
C41 C42 C43 121.0(6) yes . . .
C42 C43 C44 117.4(6) yes . . .
N10 C44 N13 112.2(5) yes . . .
N10 C44 C43 121.9(5) yes . . .
N13 C44 C43 125.9(6) yes . . .
N12 C45 C46 107.1(5) yes . . .
N12 C45 C47 110.0(5) yes . . .
N12 C45 C48 109.1(5) yes . . .
C46 C45 C47 109.0(5) yes . . .
C46 C45 C48 112.5(5) yes . . .
C47 C45 C48 109.0(5) yes . . .
N14 C49 C50 108.1(4) yes . . .
N14 C49 C51 109.2(6) yes . . .
N14 C49 C52 108.6(4) yes . . .
C50 C49 C51 109.2(5) yes . . .
C50 C49 C52 112.0(6) yes . . .
C51 C49 C52 109.7(5) yes . . .
N15 C53 C54 121.5(5) yes . . .
N15 C53 C58 114.3(4) yes . . .
C54 C53 C58 124.2(5) yes . . .
C53 C54 C55 120.1(5) yes . . .
C54 C55 C56 118.5(4) yes . . .
C55 C56 C57 119.0(5) yes . . .
N15 C57 C56 123.4(5) yes . . .
N16 C58 C53 116.0(4) yes . . .
N16 C58 C59 121.3(5) yes . . .
C53 C58 C59 122.8(4) yes . . .
C58 C59 C60 119.6(5) yes . . .
C59 C60 C61 119.1(6) yes . . .
C60 C61 C62 119.0(6) yes . . .
N16 C62 C61 122.9(4) yes . . .
N17 C63 C64 178.7(6) yes . . .
N18 C65 C66 178.2(9) yes . . .
N2 C3 H3 127.381 no . . .
C4 C3 H3 127.394 no . . .
N3 C4 H4 125.616 no . . .
C3 C4 H4 125.603 no . . .
N4 C5 H5 127.675 no . . .
C6 C5 H5 127.674 no . . .
N5 C6 H6 125.389 no . . .
C5 C6 H6 125.370 no . . .
C7 C8 H8 121.425 no . . .
C9 C8 H8 121.429 no . . .
C8 C9 H9 119.621 no . . .
C10 C9 H9 119.607 no . . .
C9 C10 H10 120.987 no . . .
C11 C10 H10 120.984 no . . .
C12 C13 H13A 109.465 no . . .
C12 C13 H13B 109.469 no . . .
C12 C13 H13C 109.462 no . . .
H13A C13 H13B 109.479 no . . .
H13A C13 H13C 109.474 no . . .
H13B C13 H13C 109.479 no . . .
C12 C14 H14A 109.472 no . . .
C12 C14 H14B 109.469 no . . .
C12 C14 H14C 109.474 no . . .
H14A C14 H14B 109.473 no . . .
H14A C14 H14C 109.468 no . . .
H14B C14 H14C 109.471 no . . .
C12 C15 H15A 109.462 no . . .
C12 C15 H15B 109.464 no . . .
C12 C15 H15C 109.475 no . . .
H15A C15 H15B 109.473 no . . .
H15A C15 H15C 109.476 no . . .
H15B C15 H15C 109.477 no . . .
C16 C17 H17A 109.469 no . . .
C16 C17 H17B 109.478 no . . .
C16 C17 H17C 109.480 no . . .
H17A C17 H17B 109.472 no . . .
H17A C17 H17C 109.451 no . . .
H17B C17 H17C 109.478 no . . .
C16 C18 H18A 109.461 no . . .
C16 C18 H18B 109.464 no . . .
C16 C18 H18C 109.488 no . . .
H18A C18 H18B 109.477 no . . .
H18A C18 H18C 109.466 no . . .
H18B C18 H18C 109.472 no . . .
C16 C19 H19A 109.465 no . . .
C16 C19 H19B 109.463 no . . .
C16 C19 H19C 109.477 no . . .
H19A C19 H19B 109.485 no . . .
H19A C19 H19C 109.471 no . . .
H19B C19 H19C 109.467 no . . .
C20 C21 H21 120.018 no . . .
C22 C21 H21 120.017 no . . .
C21 C22 H22 120.613 no . . .
C23 C22 H22 120.586 no . . .
C22 C23 H23 120.338 no . . .
C24 C23 H23 120.323 no . . .
N6 C24 H24 118.923 no . . .
C23 C24 H24 118.920 no . . .
C25 C26 H26 119.925 no . . .
C27 C26 H26 119.901 no . . .
C26 C27 H27 120.466 no . . .
C28 C27 H27 120.472 no . . .
C27 C28 H28 120.635 no . . .
C29 C28 H28 120.606 no . . .
N7 C29 H29 118.530 no . . .
C28 C29 H29 118.530 no . . .
C30 C31 H31A 109.479 no . . .
C30 C31 H31B 109.467 no . . .
C30 C31 H31C 109.472 no . . .
H31A C31 H31B 109.478 no . . .
H31A C31 H31C 109.463 no . . .
H31B C31 H31C 109.469 no . . .
C32 C33 H33A 109.478 no . . .
C32 C33 H33B 109.457 no . . .
C32 C33 H33C 109.470 no . . .
H33A C33 H33B 109.473 no . . .
H33A C33 H33C 109.491 no . . .
H33B C33 H33C 109.459 no . . .
N11 C36 H36 127.079 no . . .
C37 C36 H36 127.091 no . . .
N12 C37 H37 125.809 no . . .
C36 C37 H37 125.791 no . . .
N13 C38 H38 127.220 no . . .
C39 C38 H38 127.229 no . . .
N14 C39 H39 125.685 no . . .
C38 C39 H39 125.696 no . . .
C40 C41 H41 121.129 no . . .
C42 C41 H41 121.129 no . . .
C41 C42 H42 119.524 no . . .
C43 C42 H42 119.518 no . . .
C42 C43 H43 121.323 no . . .
C44 C43 H43 121.325 no . . .
C45 C46 H46A 109.483 no . . .
C45 C46 H46B 109.478 no . . .
C45 C46 H46C 109.472 no . . .
H46A C46 H46B 109.460 no . . .
H46A C46 H46C 109.473 no . . .
H46B C46 H46C 109.462 no . . .
C45 C47 H47A 109.483 no . . .
C45 C47 H47B 109.472 no . . .
C45 C47 H47C 109.470 no . . .
H47A C47 H47B 109.474 no . . .
H47A C47 H47C 109.468 no . . .
H47B C47 H47C 109.460 no . . .
C45 C48 H48A 109.472 no . . .
C45 C48 H48B 109.472 no . . .
C45 C48 H48C 109.470 no . . .
H48A C48 H48B 109.469 no . . .
H48A C48 H48C 109.474 no . . .
H48B C48 H48C 109.471 no . . .
C49 C50 H50A 109.462 no . . .
C49 C50 H50B 109.463 no . . .
C49 C50 H50C 109.471 no . . .
H50A C50 H50B 109.482 no . . .
H50A C50 H50C 109.469 no . . .
H50B C50 H50C 109.480 no . . .
C49 C51 H51A 109.473 no . . .
C49 C51 H51B 109.473 no . . .
C49 C51 H51C 109.470 no . . .
H51A C51 H51B 109.477 no . . .
H51A C51 H51C 109.461 no . . .
H51B C51 H51C 109.473 no . . .
C49 C52 H52A 109.469 no . . .
C49 C52 H52B 109.473 no . . .
C49 C52 H52C 109.471 no . . .
H52A C52 H52B 109.469 no . . .
H52A C52 H52C 109.470 no . . .
H52B C52 H52C 109.475 no . . .
C53 C54 H54 119.951 no . . .
C55 C54 H54 119.957 no . . .
C54 C55 H55 120.762 no . . .
C56 C55 H55 120.763 no . . .
C55 C56 H56 120.518 no . . .
C57 C56 H56 120.506 no . . .
N15 C57 H57 118.312 no . . .
C56 C57 H57 118.314 no . . .
C58 C59 H59 120.214 no . . .
C60 C59 H59 120.223 no . . .
C59 C60 H60 120.434 no . . .
C61 C60 H60 120.429 no . . .
C60 C61 H61 120.519 no . . .
C62 C61 H61 120.527 no . . .
N16 C62 H62 118.528 no . . .
C61 C62 H62 118.531 no . . .
C63 C64 H64A 109.476 no . . .
C63 C64 H64B 109.474 no . . .
C63 C64 H64C 109.465 no . . .
H64A C64 H64B 109.473 no . . .
H64A C64 H64C 109.470 no . . .
H64B C64 H64C 109.470 no . . .
C65 C66 H66A 109.481 no . . .
C65 C66 H66B 109.480 no . . .
C65 C66 H66C 109.467 no . . .
H66A C66 H66B 109.461 no . . .
H66A C66 H66C 109.465 no . . .
H66B C66 H66C 109.473 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Ru1 N6 C20 179.7(3) no . . . .
N1 Ru1 N6 C24 -3.7(3) no . . . .
N6 Ru1 N1 C7 88.5(3) no . . . .
N6 Ru1 N1 C11 -85.4(3) no . . . .
N8 Ru1 N1 C7 -89.4(3) no . . . .
N8 Ru1 N1 C11 96.6(3) no . . . .
N1 Ru1 C1 N2 0.9(2) no . . . .
N1 Ru1 C1 N3 -170.7(5) no . . . .
C1 Ru1 N1 C7 -3.0(3) no . . . .
C1 Ru1 N1 C11 -176.9(3) no . . . .
N1 Ru1 C2 N4 -5.8(2) no . . . .
N1 Ru1 C2 N5 170.0(5) no . . . .
C2 Ru1 N1 C7 -179.9(3) no . . . .
C2 Ru1 N1 C11 6.2(3) no . . . .
N6 Ru1 N7 C25 1.8(3) no . . . .
N6 Ru1 N7 C29 -179.7(4) no . . . .
N7 Ru1 N6 C20 0.9(3) no . . . .
N7 Ru1 N6 C24 177.4(4) no . . . .
N6 Ru1 C1 N2 -92.2(3) no . . . .
N6 Ru1 C1 N3 96.2(5) no . . . .
C1 Ru1 N6 C20 -102.5(3) no . . . .
C1 Ru1 N6 C24 74.0(4) no . . . .
N6 Ru1 C2 N4 87.3(3) no . . . .
N6 Ru1 C2 N5 -96.9(5) no . . . .
C2 Ru1 N6 C20 102.2(3) no . . . .
C2 Ru1 N6 C24 -81.3(4) no . . . .
N8 Ru1 N7 C25 179.6(3) no . . . .
N8 Ru1 N7 C29 -1.8(4) no . . . .
N7 Ru1 C1 N2 -171.4(2) no . . . .
N7 Ru1 C1 N3 17.1(5) no . . . .
C1 Ru1 N7 C25 91.4(3) no . . . .
C1 Ru1 N7 C29 -90.0(4) no . . . .
N7 Ru1 C2 N4 166.5(2) no . . . .
N7 Ru1 C2 N5 -17.7(5) no . . . .
C2 Ru1 N7 C25 -88.3(3) no . . . .
C2 Ru1 N7 C29 90.2(4) no . . . .
N8 Ru1 C1 N2 94.3(3) no . . . .
N8 Ru1 C1 N3 -77.2(5) no . . . .
N8 Ru1 C2 N4 -98.3(3) no . . . .
N8 Ru1 C2 N5 77.5(5) no . . . .
C1 Ru1 C2 N4 -12.9(5) no . . . .
C1 Ru1 C2 N5 162.9(4) no . . . .
C2 Ru1 C1 N2 8.0(5) no . . . .
C2 Ru1 C1 N3 -163.5(4) no . . . .
N10 Ru2 N15 C53 179.4(3) no . . . .
N10 Ru2 N15 C57 -1.7(4) no . . . .
N15 Ru2 N10 C40 85.9(3) no . . . .
N15 Ru2 N10 C44 -84.7(3) no . . . .
N17 Ru2 N10 C40 -95.4(3) no . . . .
N17 Ru2 N10 C44 94.0(3) no . . . .
N10 Ru2 C34 N11 4.9(3) no . . . .
N10 Ru2 C34 N12 -173.4(6) no . . . .
C34 Ru2 N10 C40 -6.4(3) no . . . .
C34 Ru2 N10 C44 -177.0(3) no . . . .
N10 Ru2 C35 N13 -6.4(3) no . . . .
N10 Ru2 C35 N14 168.7(6) no . . . .
C35 Ru2 N10 C40 178.5(3) no . . . .
C35 Ru2 N10 C44 7.9(3) no . . . .
N15 Ru2 N16 C58 2.1(3) no . . . .
N15 Ru2 N16 C62 -178.2(4) no . . . .
N16 Ru2 N15 C53 -0.4(3) no . . . .
N16 Ru2 N15 C57 178.5(4) no . . . .
N15 Ru2 C34 N11 -85.5(3) no . . . .
N15 Ru2 C34 N12 96.2(6) no . . . .
C34 Ru2 N15 C53 -103.2(3) no . . . .
C34 Ru2 N15 C57 75.7(4) no . . . .
N15 Ru2 C35 N13 83.9(3) no . . . .
N15 Ru2 C35 N14 -101.0(5) no . . . .
C35 Ru2 N15 C53 101.7(3) no . . . .
C35 Ru2 N15 C57 -79.4(4) no . . . .
N17 Ru2 N16 C58 -176.6(3) no . . . .
N17 Ru2 N16 C62 3.1(4) no . . . .
N16 Ru2 C34 N11 -164.8(3) no . . . .
N16 Ru2 C34 N12 16.9(6) no . . . .
C34 Ru2 N16 C58 92.1(3) no . . . .
C34 Ru2 N16 C62 -88.2(4) no . . . .
N16 Ru2 C35 N13 163.3(3) no . . . .
N16 Ru2 C35 N14 -21.7(6) no . . . .
C35 Ru2 N16 C58 -88.3(3) no . . . .
C35 Ru2 N16 C62 91.4(4) no . . . .
N17 Ru2 C34 N11 98.3(3) no . . . .
N17 Ru2 C34 N12 -80.0(6) no . . . .
N17 Ru2 C35 N13 -100.4(3) no . . . .
N17 Ru2 C35 N14 74.6(5) no . . . .
C34 Ru2 C35 N13 -17.7(6) no . . . .
C34 Ru2 C35 N14 157.4(4) no . . . .
C35 Ru2 C34 N11 16.2(6) no . . . .
C35 Ru2 C34 N12 -162.1(4) no . . . .
Ru1 N1 C7 N2 4.4(5) no . . . .
Ru1 N1 C7 C8 -174.9(3) no . . . .
Ru1 N1 C11 N4 -5.0(5) no . . . .
Ru1 N1 C11 C10 175.5(3) no . . . .
C7 N1 C11 N4 -178.9(3) no . . . .
C7 N1 C11 C10 1.5(6) no . . . .
C11 N1 C7 N2 178.3(3) no . . . .
C11 N1 C7 C8 -1.0(6) no . . . .
C1 N2 C3 C4 -0.6(5) no . . . .
C3 N2 C1 Ru1 -174.5(3) no . . . .
C3 N2 C1 N3 0.8(5) no . . . .
C1 N2 C7 N1 -3.5(5) no . . . .
C1 N2 C7 C8 175.8(4) no . . . .
C7 N2 C1 Ru1 1.2(5) no . . . .
C7 N2 C1 N3 176.5(3) no . . . .
C3 N2 C7 N1 171.6(4) no . . . .
C3 N2 C7 C8 -9.2(7) no . . . .
C7 N2 C3 C4 -176.0(4) no . . . .
C1 N3 C4 C3 0.4(5) no . . . .
C4 N3 C1 Ru1 171.1(5) no . . . .
C4 N3 C1 N2 -0.7(4) no . . . .
C1 N3 C12 C13 66.5(5) no . . . .
C1 N3 C12 C14 -173.9(4) no . . . .
C1 N3 C12 C15 -54.8(5) no . . . .
C12 N3 C1 Ru1 -8.1(8) no . . . .
C12 N3 C1 N2 -179.9(4) no . . . .
C4 N3 C12 C13 -112.7(4) no . . . .
C4 N3 C12 C14 6.9(5) no . . . .
C4 N3 C12 C15 126.1(4) no . . . .
C12 N3 C4 C3 179.7(4) no . . . .
C2 N4 C5 C6 -0.1(5) no . . . .
C5 N4 C2 Ru1 178.3(3) no . . . .
C5 N4 C2 N5 0.6(4) no . . . .
C2 N4 C11 N1 -0.8(5) no . . . .
C2 N4 C11 C10 178.7(4) no . . . .
C11 N4 C2 Ru1 5.5(5) no . . . .
C11 N4 C2 N5 -172.2(3) no . . . .
C5 N4 C11 N1 -172.4(4) no . . . .
C5 N4 C11 C10 7.1(7) no . . . .
C11 N4 C5 C6 172.1(4) no . . . .
C2 N5 C6 C5 0.8(5) no . . . .
C6 N5 C2 Ru1 -176.8(5) no . . . .
C6 N5 C2 N4 -0.8(4) no . . . .
C2 N5 C16 C17 -56.3(5) no . . . .
C2 N5 C16 C18 -174.8(4) no . . . .
C2 N5 C16 C19 66.5(5) no . . . .
C16 N5 C2 Ru1 -0.5(8) no . . . .
C16 N5 C2 N4 175.4(4) no . . . .
C6 N5 C16 C17 119.5(4) no . . . .
C6 N5 C16 C18 1.0(5) no . . . .
C6 N5 C16 C19 -117.7(4) no . . . .
C16 N5 C6 C5 -175.5(4) no . . . .
Ru1 N6 C20 C21 175.3(3) no . . . .
Ru1 N6 C20 C25 -3.3(5) no . . . .
Ru1 N6 C24 C23 -175.1(3) no . . . .
C20 N6 C24 C23 1.4(7) no . . . .
C24 N6 C20 C21 -1.4(7) no . . . .
C24 N6 C20 C25 179.9(4) no . . . .
Ru1 N7 C25 C20 -4.1(6) no . . . .
Ru1 N7 C25 C26 177.4(3) no . . . .
Ru1 N7 C29 C28 -176.9(3) no . . . .
C25 N7 C29 C28 1.5(7) no . . . .
C29 N7 C25 C20 177.2(4) no . . . .
C29 N7 C25 C26 -1.3(7) no . . . .
Ru2 N10 C40 N11 6.3(5) no . . . .
Ru2 N10 C40 C41 -171.4(3) no . . . .
Ru2 N10 C44 N13 -7.4(5) no . . . .
Ru2 N10 C44 C43 170.8(3) no . . . .
C40 N10 C44 N13 -178.1(4) no . . . .
C40 N10 C44 C43 0.1(6) no . . . .
C44 N10 C40 N11 176.9(4) no . . . .
C44 N10 C40 C41 -0.8(6) no . . . .
C34 N11 C36 C37 -0.4(5) no . . . .
C36 N11 C34 Ru2 -179.1(3) no . . . .
C36 N11 C34 N12 -0.0(5) no . . . .
C34 N11 C40 N10 -1.4(6) no . . . .
C34 N11 C40 C41 176.2(4) no . . . .
C40 N11 C34 Ru2 -3.4(5) no . . . .
C40 N11 C34 N12 175.6(4) no . . . .
C36 N11 C40 N10 173.5(4) no . . . .
C36 N11 C40 C41 -8.9(7) no . . . .
C40 N11 C36 C37 -175.7(4) no . . . .
C34 N12 C37 C36 -0.8(5) no . . . .
C37 N12 C34 Ru2 178.8(5) no . . . .
C37 N12 C34 N11 0.5(5) no . . . .
C34 N12 C45 C46 55.0(5) no . . . .
C34 N12 C45 C47 173.3(4) no . . . .
C34 N12 C45 C48 -67.1(6) no . . . .
C45 N12 C34 Ru2 5.8(9) no . . . .
C45 N12 C34 N11 -172.6(4) no . . . .
C37 N12 C45 C46 -117.3(5) no . . . .
C37 N12 C45 C47 1.1(6) no . . . .
C37 N12 C45 C48 120.7(5) no . . . .
C45 N12 C37 C36 172.5(4) no . . . .
C35 N13 C38 C39 -1.2(5) no . . . .
C38 N13 C35 Ru2 178.3(3) no . . . .
C38 N13 C35 N14 1.0(5) no . . . .
C35 N13 C44 N10 1.2(6) no . . . .
C35 N13 C44 C43 -176.9(4) no . . . .
C44 N13 C35 Ru2 4.9(5) no . . . .
C44 N13 C35 N14 -172.4(4) no . . . .
C38 N13 C44 N10 -171.2(4) no . . . .
C38 N13 C44 C43 10.7(7) no . . . .
C44 N13 C38 C39 171.6(4) no . . . .
C35 N14 C39 C38 -0.2(5) no . . . .
C39 N14 C35 Ru2 -175.7(5) no . . . .
C39 N14 C35 N13 -0.5(5) no . . . .
C35 N14 C49 C50 -55.6(6) no . . . .
C35 N14 C49 C51 -174.4(4) no . . . .
C35 N14 C49 C52 66.1(6) no . . . .
C49 N14 C35 Ru2 -1.6(8) no . . . .
C49 N14 C35 N13 173.7(4) no . . . .
C39 N14 C49 C50 117.8(5) no . . . .
C39 N14 C49 C51 -0.9(6) no . . . .
C39 N14 C49 C52 -120.5(5) no . . . .
C49 N14 C39 C38 -174.5(4) no . . . .
Ru2 N15 C53 C54 178.9(3) no . . . .
Ru2 N15 C53 C58 -1.2(6) no . . . .
Ru2 N15 C57 C56 -179.0(3) no . . . .
C53 N15 C57 C56 -0.1(8) no . . . .
C57 N15 C53 C54 -0.1(7) no . . . .
C57 N15 C53 C58 179.8(4) no . . . .
Ru2 N16 C58 C53 -3.3(6) no . . . .
Ru2 N16 C58 C59 177.0(4) no . . . .
Ru2 N16 C62 C61 -178.9(4) no . . . .
C58 N16 C62 C61 0.8(8) no . . . .
C62 N16 C58 C53 176.9(5) no . . . .
C62 N16 C58 C59 -2.7(8) no . . . .
N2 C3 C4 N3 0.1(5) no . . . .
N4 C5 C6 N5 -0.4(5) no . . . .
N1 C7 C8 C9 0.6(6) no . . . .
N2 C7 C8 C9 -178.5(4) no . . . .
C7 C8 C9 C10 -0.9(6) no . . . .
C8 C9 C10 C11 1.4(6) no . . . .
C9 C10 C11 N1 -1.7(6) no . . . .
C9 C10 C11 N4 178.8(4) no . . . .
N6 C20 C21 C22 0.4(8) no . . . .
N6 C20 C25 N7 4.9(7) no . . . .
N6 C20 C25 C26 -176.6(4) no . . . .
C21 C20 C25 N7 -173.7(5) no . . . .
C21 C20 C25 C26 4.8(8) no . . . .
C25 C20 C21 C22 179.0(5) no . . . .
C20 C21 C22 C23 0.6(8) no . . . .
C21 C22 C23 C24 -0.7(8) no . . . .
C22 C23 C24 N6 -0.3(8) no . . . .
N7 C25 C26 C27 0.1(8) no . . . .
C20 C25 C26 C27 -178.3(5) no . . . .
C25 C26 C27 C28 0.9(9) no . . . .
C26 C27 C28 C29 -0.6(9) no . . . .
C27 C28 C29 N7 -0.6(8) no . . . .
N11 C36 C37 N12 0.7(5) no . . . .
N13 C38 C39 N14 0.8(6) no . . . .
N10 C40 C41 C42 0.6(7) no . . . .
N11 C40 C41 C42 -176.8(4) no . . . .
C40 C41 C42 C43 0.3(7) no . . . .
C41 C42 C43 C44 -1.0(7) no . . . .
C42 C43 C44 N10 0.8(7) no . . . .
C42 C43 C44 N13 178.7(4) no . . . .
N15 C53 C54 C55 0.4(8) no . . . .
N15 C53 C58 N16 3.0(7) no . . . .
N15 C53 C58 C59 -177.4(5) no . . . .
C54 C53 C58 N16 -177.1(5) no . . . .
C54 C53 C58 C59 2.5(9) no . . . .
C58 C53 C54 C55 -179.5(5) no . . . .
C53 C54 C55 C56 -0.5(8) no . . . .
C54 C55 C56 C57 0.3(8) no . . . .
C55 C56 C57 N15 -0.0(9) no . . . .
N16 C58 C59 C60 2.6(9) no . . . .
C53 C58 C59 C60 -177.0(5) no . . . .
C58 C59 C60 C61 -0.5(9) no . . . .
C59 C60 C61 C62 -1.3(10) no . . . .
C60 C61 C62 N16 1.3(9) 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
N1 C9 2.742(8) no . .
N1 C24 3.102(6) no . .
N2 N8 3.526(6) no . .
N2 C11 3.525(7) no . .
N3 C7 3.489(8) no . .
N4 N6 3.590(6) no . .
N4 C7 3.514(6) no . .
N5 C11 3.466(6) no . .
N6 C22 2.775(6) no . .
N7 C15 3.350(8) no . .
N7 C17 3.598(7) no . .
N7 C19 3.382(8) no . .
N7 C27 2.783(8) no . .
N8 C17 3.538(7) no . .
N8 C29 3.223(7) no . .
N10 C36 3.589(8) no . .
N10 C38 3.597(9) no . .
N10 C42 2.740(8) no . .
N10 C57 3.039(6) no . .
N11 N15 3.567(5) no . .
N11 C44 3.515(8) no . .
N12 C40 3.475(8) no . .
N13 N15 3.554(7) no . .
N13 C40 3.524(8) no . .
N14 C44 3.486(7) no . .
N15 C40 3.552(6) no . .
N15 C44 3.534(7) no . .
N15 C55 2.794(6) no . .
N16 C48 3.395(8) no . .
N16 C52 3.376(8) no . .
N16 C60 2.776(8) no . .
N17 C46 3.510(9) no . .
N17 C50 3.366(7) no . .
N17 C62 3.280(7) no . .
C1 C13 3.121(9) no . .
C1 C15 3.047(8) no . .
C2 C17 2.997(8) no . .
C2 C19 3.109(8) no . .
C3 C8 3.046(9) no . .
C4 C7 3.528(8) no . .
C4 C13 3.498(8) no . .
C4 C14 2.789(9) no . .
C5 C10 3.049(7) no . .
C6 C11 3.514(7) no . .
C6 C17 3.531(9) no . .
C6 C18 2.805(9) no . .
C6 C19 3.541(9) no . .
C7 C10 2.725(8) no . .
C7 C24 3.546(6) no . .
C8 C11 2.753(7) no . .
C11 C24 3.535(7) no . .
C13 C29 3.520(7) no . .
C15 C25 3.402(8) no . .
C17 C29 3.359(8) no . .
C19 C25 3.420(8) no . .
C20 C23 2.737(8) no . .
C21 C24 2.720(9) no . .
C21 C26 2.988(9) no . .
C25 C28 2.745(8) no . .
C26 C29 2.716(7) no . .
C34 C46 3.010(8) no . .
C34 C48 3.152(8) no . .
C35 C50 3.029(8) no . .
C35 C52 3.123(8) no . .
C36 C41 3.038(9) no . .
C37 C40 3.517(9) no . .
C37 C46 3.522(8) no . .
C37 C47 2.801(9) no . .
C37 C48 3.584(8) no . .
C38 C43 3.057(9) no . .
C39 C44 3.525(8) no . .
C39 C50 3.536(10) no . .
C39 C51 2.787(9) no . .
C39 C52 3.562(9) no . .
C40 C43 2.733(9) no . .
C40 C57 3.431(6) no . .
C41 C44 2.740(8) no . .
C44 C57 3.431(7) no . .
C46 C62 3.468(8) no . .
C48 C58 3.570(8) no . .
C50 C62 3.485(9) no . .
C50 C63 3.479(8) no . .
C52 C58 3.505(9) no . .
C53 C56 2.746(7) no . .
C54 C57 2.715(7) no . .
C54 C59 3.010(8) no . .
C58 C61 2.731(8) no . .
C59 C62 2.713(7) no . .
F1 C43 3.532(8) no . 1_545
F1 C46 3.022(7) no . 4_554
F1 C63 3.141(9) no . 4_554
F1 C64 3.040(9) no . 4_554
F2 C64 3.254(10) no . 2_645
F2 C64 3.439(9) no . 4_554
F3 C42 3.208(9) no . 1_545
F3 C43 3.269(9) no . 1_545
F4 F23 3.322(7) no . 4_554
F4 C22 3.327(8) no . 4_554
F4 C23 3.502(8) no . 4_554
F4 C61 3.279(7) no . 4_554
F4 C62 3.303(7) no . 4_554
F5 C27 3.256(8) no . .
F5 C28 3.423(8) no . .
F5 C42 3.149(6) no . 1_545
F5 C43 3.179(7) no . 1_545
F6 C22 3.271(7) no . 4_554
F6 C27 3.306(10) no . .
F6 C28 3.559(9) no . .
F6 C66 3.548(11) no . .
F7 F7 3.536(6) no . 3_656
F7 N11 3.248(5) no . 3_666
F7 C36 3.118(6) no . 3_666
F7 C40 3.263(6) no . 3_666
F7 C41 3.319(6) no . 1_545
F7 C41 3.280(7) no . 3_666
F7 C42 3.562(7) no . 1_545
F8 C26 3.368(7) no . .
F8 C27 3.499(6) no . .
F8 C38 3.591(8) no . 2_645
F8 C39 3.419(8) no . 2_645
F8 C41 3.285(7) no . 1_545
F8 C42 3.312(7) no . 1_545
F9 N17 3.284(5) no . 3_666
F9 C38 3.056(8) no . 2_645
F9 C39 3.215(8) no . 2_645
F9 C63 3.022(6) no . 3_666
F9 C64 3.313(7) no . 3_666
F10 N18 3.564(11) no . 4_555
F10 C26 3.512(6) no . .
F10 C41 3.267(7) no . 1_545
F10 C65 3.272(11) no . 4_555
F10 C66 3.453(12) no . 4_555
F11 N10 3.026(5) no . 3_666
F11 N11 3.509(6) no . 3_666
F11 N17 3.176(6) no . 3_666
F11 C40 3.002(6) no . 3_666
F11 C41 3.381(6) no . 3_666
F11 C44 3.408(6) no . 3_666
F11 C63 3.134(7) no . 3_666
F11 C66 3.274(12) no . 4_555
F12 C21 3.328(8) no . .
F12 C26 3.458(6) no . .
F12 C63 3.529(6) no . 3_666
F12 C64 3.111(7) no . 3_666
F13 N2 3.528(5) no . 3_565
F13 C3 3.382(6) no . 3_565
F13 C6 3.507(6) no . 4_554
F13 C18 3.334(8) no . 4_554
F13 C33 3.197(7) no . 3_565
F14 C4 3.582(6) no . 3_565
F14 C5 3.441(7) no . 2_555
F14 C10 3.450(7) no . 2_555
F14 C30 3.401(6) no . 3_565
F14 C31 3.382(7) no . 3_565
F15 C31 3.315(6) no . 3_565
F15 C33 3.598(8) no . 3_565
F15 C54 3.281(6) no . .
F15 C55 3.204(6) no . .
F16 F16 2.899(5) no . 3_565
F16 C3 3.529(5) no . 3_565
F16 C4 3.382(6) no . .
F16 C4 3.594(6) no . 3_565
F16 C5 3.552(6) no . 4_554
F16 C6 3.264(7) no . 4_554
F17 C14 3.385(7) no . .
F17 C47 3.496(7) no . 4_564
F18 C4 3.494(6) no . .
F18 C5 3.475(7) no . 2_555
F18 C10 3.444(7) no . 2_555
F18 C54 3.337(6) no . .
F19 C7 3.595(5) no . .
F19 C8 3.481(6) no . .
F19 C23 3.280(6) no . .
F19 C24 3.152(6) no . .
F19 C60 3.043(8) no . .
F19 C61 3.236(8) no . .
F20 N9 3.425(6) no . 2_555
F20 C8 3.278(6) no . .
F20 C9 3.250(6) no . .
F20 C31 3.206(7) no . 2_555
F20 C31 3.230(7) no . 4_555
F21 N9 3.592(5) no . 2_555
F21 C31 3.366(7) no . 2_555
F21 C32 3.169(6) no . 2_555
F21 C33 3.205(7) no . 2_555
F22 C13 3.583(6) no . 4_555
F22 C23 3.391(8) no . .
F22 C24 3.422(7) no . .
F22 C29 3.327(6) no . 4_555
F22 C30 3.398(7) no . 4_555
F22 C31 3.263(7) no . 4_555
F23 F4 3.322(7) no . 4_555
F23 C23 3.466(7) no . .
F23 C28 3.273(6) no . 4_555
F23 C56 3.474(6) no . 4_565
F24 C17 3.187(7) no . 4_555
F24 C31 3.546(7) no . 4_555
F24 C55 3.471(6) no . 4_565
N2 F13 3.528(5) no . 3_565
N4 N9 3.157(6) no . .
N4 C32 3.445(6) no . .
N5 N9 3.533(6) no . .
N8 C32 3.513(8) no . .
N9 F20 3.425(6) no . 2_545
N9 F21 3.592(5) no . 2_545
N9 N4 3.157(6) no . .
N9 N5 3.533(6) no . .
N9 C2 3.436(7) no . .
N9 C3 3.371(8) no . 2_545
N9 C5 3.178(6) no . .
N9 C6 3.404(6) no . .
N9 C8 3.486(7) no . 2_545
N9 C11 3.565(6) no . .
N10 F11 3.026(5) no . 3_666
N11 F7 3.248(5) no . 3_666
N11 F11 3.509(6) no . 3_666
N17 F9 3.284(5) no . 3_666
N17 F11 3.176(6) no . 3_666
N18 F10 3.564(11) no . 4_554
N18 C36 3.494(10) no . 4_564
C2 N9 3.436(7) no . .
C3 F13 3.382(6) no . 3_565
C3 F16 3.529(5) no . 3_565
C3 N9 3.371(8) no . 2_555
C4 F14 3.582(6) no . 3_565
C4 F16 3.382(6) no . .
C4 F16 3.594(6) no . 3_565
C4 F18 3.494(6) no . .
C5 F14 3.441(7) no . 2_545
C5 F16 3.552(6) no . 4_555
C5 F18 3.475(7) no . 2_545
C5 N9 3.178(6) no . .
C6 F13 3.507(6) no . 4_555
C6 F16 3.264(7) no . 4_555
C6 N9 3.404(6) no . .
C7 F19 3.595(5) no . .
C8 F19 3.481(6) no . .
C8 F20 3.278(6) no . .
C8 N9 3.486(7) no . 2_555
C9 F20 3.250(6) no . .
C10 F14 3.450(7) no . 2_545
C10 F18 3.444(7) no . 2_545
C11 N9 3.565(6) no . .
C11 C32 3.402(7) no . .
C13 F22 3.583(6) no . 4_554
C14 F17 3.385(7) no . .
C17 F24 3.187(7) no . 4_554
C18 F13 3.334(8) no . 4_555
C21 F12 3.328(8) no . .
C21 C65 3.592(10) no . 4_555
C22 F4 3.327(8) no . 4_555
C22 F6 3.271(7) no . 4_555
C23 F4 3.502(8) no . 4_555
C23 F19 3.280(6) no . .
C23 F22 3.391(8) no . .
C23 F23 3.466(7) no . .
C24 F19 3.152(6) no . .
C24 F22 3.422(7) no . .
C26 F8 3.368(7) no . .
C26 F10 3.512(6) no . .
C26 F12 3.458(6) no . .
C27 F5 3.256(8) no . .
C27 F6 3.306(10) no . .
C27 F8 3.499(6) no . .
C28 F5 3.423(8) no . .
C28 F6 3.559(9) no . .
C28 F23 3.273(6) no . 4_554
C29 F22 3.327(6) no . 4_554
C30 F14 3.401(6) no . 3_565
C30 F22 3.398(7) no . 4_554
C30 C32 3.416(9) no . .
C31 F14 3.382(7) no . 3_565
C31 F15 3.315(6) no . 3_565
C31 F20 3.206(7) no . 2_545
C31 F20 3.230(7) no . 4_554
C31 F21 3.366(7) no . 2_545
C31 F22 3.263(7) no . 4_554
C31 F24 3.546(7) no . 4_554
C32 F21 3.169(6) no . 2_545
C32 N4 3.445(6) no . .
C32 N8 3.513(8) no . .
C32 C11 3.402(7) no . .
C32 C30 3.416(9) no . .
C33 F13 3.197(7) no . 3_565
C33 F15 3.598(8) no . 3_565
C33 F21 3.205(7) no . 2_545
C33 C48 3.596(7) no . 2_545
C36 F7 3.118(6) no . 3_666
C36 N18 3.494(10) no . 4_565
C38 F8 3.591(8) no . 2_655
C38 F9 3.056(8) no . 2_655
C39 F8 3.419(8) no . 2_655
C39 F9 3.215(8) no . 2_655
C40 F7 3.263(6) no . 3_666
C40 F11 3.002(6) no . 3_666
C41 F7 3.319(6) no . 1_565
C41 F7 3.280(7) no . 3_666
C41 F8 3.285(7) no . 1_565
C41 F10 3.267(7) no . 1_565
C41 F11 3.381(6) no . 3_666
C42 F3 3.208(9) no . 1_565
C42 F5 3.149(6) no . 1_565
C42 F7 3.562(7) no . 1_565
C42 F8 3.312(7) no . 1_565
C43 F1 3.532(8) no . 1_565
C43 F3 3.269(9) no . 1_565
C43 F5 3.179(7) no . 1_565
C44 F11 3.408(6) no . 3_666
C46 F1 3.022(7) no . 4_555
C47 F17 3.496(7) no . 4_565
C48 C33 3.596(7) no . 2_555
C51 C65 3.569(10) no . .
C54 F15 3.281(6) no . .
C54 F18 3.337(6) no . .
C55 F15 3.204(6) no . .
C55 F24 3.471(6) no . 4_564
C56 F23 3.474(6) no . 4_564
C60 F19 3.043(8) no . .
C61 F4 3.279(7) no . 4_555
C61 F19 3.236(8) no . .
C62 F4 3.303(7) no . 4_555
C63 F1 3.141(9) no . 4_555
C63 F9 3.022(6) no . 3_666
C63 F11 3.134(7) no . 3_666
C63 F12 3.529(6) no . 3_666
C64 F1 3.040(9) no . 4_555
C64 F2 3.254(10) no . 2_655
C64 F2 3.439(9) no . 4_555
C64 F9 3.313(7) no . 3_666
C64 F12 3.111(7) no . 3_666
C65 F10 3.272(11) no . 4_554
C65 C21 3.592(10) no . 4_554
C65 C51 3.569(10) no . .
C66 F6 3.548(11) no . .
C66 F10 3.453(12) no . 4_554
C66 F11 3.274(12) no . 4_554
Ru1 H13B 3.3283 no . .
Ru1 H15A 3.2561 no . .
Ru1 H17A 3.1263 no . .
Ru1 H19B 3.3875 no . .
Ru1 H24 3.1200 no . .
Ru1 H29 3.1813 no . .
Ru2 H46C 3.1552 no . .
Ru2 H48A 3.3789 no . .
Ru2 H50A 3.1728 no . .
Ru2 H52B 3.3530 no . .
Ru2 H57 3.1371 no . .
Ru2 H62 3.1671 no . .
N1 H8 3.2465 no . .
N1 H10 3.2309 no . .
N1 H24 2.5553 no . .
N2 H4 3.0865 no . .
N2 H8 2.7139 no . .
N2 H24 3.4005 no . .
N3 H3 3.1376 no . .
N3 H13A 2.6559 no . .
N3 H13B 2.6090 no . .
N3 H13C 3.3044 no . .
N3 H14A 2.6423 no . .
N3 H14B 2.6948 no . .
N3 H14C 3.3246 no . .
N3 H15A 2.6598 no . .
N3 H15B 2.6245 no . .
N3 H15C 3.3077 no . .
N4 H6 3.0978 no . .
N4 H10 2.7014 no . .
N4 H24 3.3830 no . .
N5 H5 3.1514 no . .
N5 H17A 2.5959 no . .
N5 H17B 2.6202 no . .
N5 H17C 3.2818 no . .
N5 H18A 2.6823 no . .
N5 H18B 2.6737 no . .
N5 H18C 3.3272 no . .
N5 H19A 2.6416 no . .
N5 H19B 2.6335 no . .
N5 H19C 3.3010 no . .
N6 H15A 3.2371 no . .
N6 H19B 3.3888 no . .
N6 H21 3.2408 no . .
N6 H23 3.2406 no . .
N7 H13B 2.9410 no . .
N7 H15A 2.3965 no . .
N7 H17A 2.7700 no . .
N7 H19B 2.4689 no . .
N7 H26 3.2508 no . .
N7 H28 3.2494 no . .
N8 H13B 2.8299 no . .
N8 H17A 2.7000 no . .
N8 H17B 3.5835 no . .
N8 H29 2.6989 no . .
N8 H31A 3.0672 no . .
N8 H31B 3.0748 no . .
N8 H31C 3.0758 no . .
N9 H33A 3.0556 no . .
N9 H33B 3.0628 no . .
N9 H33C 3.0666 no . .
N10 H41 3.2364 no . .
N10 H43 3.2425 no . .
N10 H57 2.4907 no . .
N11 H37 3.0850 no . .
N11 H41 2.7007 no . .
N11 H57 3.3137 no . .
N12 H36 3.1325 no . .
N12 H46A 3.2947 no . .
N12 H46B 2.6368 no . .
N12 H46C 2.5985 no . .
N12 H47A 2.6883 no . .
N12 H47B 2.6609 no . .
N12 H47C 3.3300 no . .
N12 H48A 2.6219 no . .
N12 H48B 2.7080 no . .
N12 H48C 3.3231 no . .
N13 H39 3.0880 no . .
N13 H43 2.7229 no . .
N13 H57 3.3634 no . .
N14 H38 3.1421 no . .
N14 H50A 2.6444 no . .
N14 H50B 2.6157 no . .
N14 H50C 3.2961 no . .
N14 H51A 2.6861 no . .
N14 H51B 2.6495 no . .
N14 H51C 3.3220 no . .
N14 H52A 2.7347 no . .
N14 H52B 2.5521 no . .
N14 H52C 3.2930 no . .
N15 H48A 3.4591 no . .
N15 H52B 3.4422 no . .
N15 H54 3.2484 no . .
N15 H56 3.2544 no . .
N16 H46C 2.9199 no . .
N16 H48A 2.4781 no . .
N16 H50A 2.8855 no . .
N16 H52B 2.5013 no . .
N16 H59 3.2486 no . .
N16 H61 3.2402 no . .
N17 H46B 3.5798 no . .
N17 H46C 2.6570 no . .
N17 H50A 2.5746 no . .
N17 H50B 3.3555 no . .
N17 H62 2.7522 no . .
N17 H64A 3.0577 no . .
N17 H64B 3.0584 no . .
N17 H64C 3.0701 no . .
N18 H66A 3.0209 no . .
N18 H66B 3.0319 no . .
N18 H66C 3.0402 no . .
C1 H3 3.2241 no . .
C1 H4 3.1825 no . .
C1 H13A 3.4027 no . .
C1 H13B 2.8200 no . .
C1 H15A 2.7922 no . .
C1 H15B 3.2184 no . .
C1 H24 3.5601 no . .
C2 H5 3.2403 no . .
C2 H6 3.1721 no . .
C2 H17A 2.6957 no . .
C2 H17B 3.2259 no . .
C2 H19A 3.3697 no . .
C2 H19B 2.8376 no . .
C3 H8 2.8209 no . .
C4 H13A 3.3815 no . .
C4 H14A 2.6758 no . .
C4 H14B 2.6842 no . .
C4 H15B 3.5272 no . .
C5 H10 2.8188 no . .
C6 H17B 3.4370 no . .
C6 H18A 2.7135 no . .
C6 H18B 2.6859 no . .
C6 H19A 3.4414 no . .
C7 H3 2.8343 no . .
C7 H9 3.2211 no . .
C7 H24 2.8888 no . .
C8 H3 2.9335 no . .
C8 H10 3.2732 no . .
C8 H24 3.5098 no . .
C10 H5 2.9522 no . .
C10 H8 3.2774 no . .
C10 H24 3.4973 no . .
C11 H5 2.8477 no . .
C11 H9 3.2449 no . .
C11 H24 2.8734 no . .
C12 H4 2.8068 no . .
C13 H14A 3.3601 no . .
C13 H14B 2.6591 no . .
C13 H14C 2.7474 no . .
C13 H15A 2.6994 no . .
C13 H15B 3.3762 no . .
C13 H15C 2.7617 no . .
C13 H29 3.2747 no . .
C14 H4 2.5071 no . .
C14 H13A 2.6764 no . .
C14 H13B 3.3589 no . .
C14 H13C 2.7347 no . .
C14 H15A 3.3336 no . .
C14 H15B 2.6811 no . .
C14 H15C 2.6553 no . .
C15 H13A 3.3732 no . .
C15 H13B 2.7491 no . .
C15 H13C 2.7205 no . .
C15 H14A 2.6871 no . .
C15 H14B 3.3321 no . .
C15 H14C 2.6531 no . .
C16 H6 2.8082 no . .
C17 H18A 2.6430 no . .
C17 H18B 3.3289 no . .
C17 H18C 2.6918 no . .
C17 H19A 3.3713 no . .
C17 H19B 2.7365 no . .
C17 H19C 2.7442 no . .
C17 H29 3.1466 no . .
C18 H6 2.5247 no . .
C18 H17A 3.3322 no . .
C18 H17B 2.6462 no . .
C18 H17C 2.6815 no . .
C18 H19A 2.6523 no . .
C18 H19B 3.3300 no . .
C18 H19C 2.6646 no . .
C19 H17A 2.7484 no . .
C19 H17B 3.3723 no . .
C19 H17C 2.7303 no . .
C19 H18A 3.3284 no . .
C19 H18B 2.6550 no . .
C19 H18C 2.6666 no . .
C20 H15A 2.9003 no . .
C20 H19B 3.0514 no . .
C20 H22 3.2571 no . .
C20 H24 3.1860 no . .
C20 H26 2.6878 no . .
C21 H23 3.2389 no . .
C21 H26 2.7012 no . .
C22 H24 3.2345 no . .
C23 H21 3.2363 no . .
C24 H22 3.2451 no . .
C25 H15A 2.4558 no . .
C25 H19B 2.4541 no . .
C25 H21 2.7000 no . .
C25 H27 3.2578 no . .
C25 H29 3.1835 no . .
C26 H15A 3.1030 no . .
C26 H19B 2.9559 no . .
C26 H21 2.7049 no . .
C26 H28 3.2393 no . .
C27 H15A 3.5941 no . .
C27 H19B 3.3947 no . .
C27 H29 3.2332 no . .
C28 H15A 3.5262 no . .
C28 H17A 3.4740 no . .
C28 H19B 3.4052 no . .
C28 H26 3.2363 no . .
C29 H13B 2.6999 no . .
C29 H13C 3.5950 no . .
C29 H15A 2.9498 no . .
C29 H17A 2.5448 no . .
C29 H17C 3.4191 no . .
C29 H19B 2.9634 no . .
C29 H27 3.2453 no . .
C30 H13B 3.0909 no . .
C30 H17A 3.0983 no . .
C30 H29 3.0205 no . .
C34 H36 3.2101 no . .
C34 H37 3.1727 no . .
C34 H46B 3.2402 no . .
C34 H46C 2.6998 no . .
C34 H48A 2.8465 no . .
C34 H48B 3.4744 no . .
C34 H57 3.5818 no . .
C35 H38 3.2224 no . .
C35 H39 3.1870 no . .
C35 H50A 2.7613 no . .
C35 H50B 3.2136 no . .
C35 H52A 3.5210 no . .
C35 H52B 2.7606 no . .
C36 H41 2.8139 no . .
C37 H46B 3.4214 no . .
C37 H47A 2.7236 no . .
C37 H47B 2.6623 no . .
C37 H48B 3.5331 no . .
C38 H43 2.8434 no . .
C39 H50B 3.4208 no . .
C39 H51A 2.7059 no . .
C39 H51B 2.6522 no . .
C39 H52A 3.5516 no . .
C40 H36 2.8208 no . .
C40 H42 3.2204 no . .
C40 H57 2.7604 no . .
C41 H36 2.9261 no . .
C41 H43 3.2683 no . .
C41 H57 3.3032 no . .
C42 H57 3.5297 no . .
C43 H38 2.9465 no . .
C43 H41 3.2702 no . .
C43 H57 3.3051 no . .
C44 H38 2.8276 no . .
C44 H42 3.2409 no . .
C44 H57 2.7751 no . .
C45 H37 2.8178 no . .
C46 H47A 3.3252 no . .
C46 H47B 2.6523 no . .
C46 H47C 2.6677 no . .
C46 H48A 2.7641 no . .
C46 H48B 3.3678 no . .
C46 H48C 2.6998 no . .
C46 H62 3.1266 no . .
C47 H37 2.5286 no . .
C47 H46A 2.6864 no . .
C47 H46B 2.6338 no . .
C47 H46C 3.3248 no . .
C47 H48A 3.3293 no . .
C47 H48B 2.6260 no . .
C47 H48C 2.7095 no . .
C48 H46A 2.7125 no . .
C48 H46B 3.3703 no . .
C48 H46C 2.7472 no . .
C48 H47A 2.6491 no . .
C48 H47B 3.3324 no . .
C48 H47C 2.6818 no . .
C49 H39 2.8142 no . .
C50 H51A 2.6498 no . .
C50 H51B 3.3424 no . .
C50 H51C 2.7165 no . .
C50 H52A 3.3545 no . .
C50 H52B 2.8056 no . .
C50 H52C 2.6401 no . .
C50 H62 3.2027 no . .
C51 H39 2.5079 no . .
C51 H50A 3.3469 no . .
C51 H50B 2.6829 no . .
C51 H50C 2.6736 no . .
C51 H52A 2.5938 no . .
C51 H52B 3.3413 no . .
C51 H52C 2.7876 no . .
C52 H50A 2.7024 no . .
C52 H50B 3.3618 no . .
C52 H50C 2.7364 no . .
C52 H51A 3.3481 no . .
C52 H51B 2.7003 no . .
C52 H51C 2.6807 no . .
C53 H48A 3.1488 no . .
C53 H52B 3.1462 no . .
C53 H55 3.2656 no . .
C53 H57 3.1839 no . .
C53 H59 2.7069 no . .
C54 H56 3.2531 no . .
C54 H59 2.7264 no . .
C55 H57 3.2290 no . .
C56 H54 3.2474 no . .
C57 H55 3.2436 no . .
C58 H48A 2.6063 no . .
C58 H52B 2.5599 no . .
C58 H54 2.7151 no . .
C58 H60 3.2541 no . .
C58 H62 3.1715 no . .
C59 H48A 3.2026 no . .
C59 H52B 3.0902 no . .
C59 H54 2.7242 no . .
C59 H61 3.2344 no . .
C60 H48A 3.5672 no . .
C60 H52B 3.5283 no . .
C60 H62 3.2250 no . .
C61 H48A 3.4250 no . .
C61 H50A 3.5947 no . .
C61 H52B 3.4976 no . .
C61 H59 3.2334 no . .
C62 H46A 3.5281 no . .
C62 H46C 2.6733 no . .
C62 H48A 2.9011 no . .
C62 H50A 2.6439 no . .
C62 H52B 2.9949 no . .
C62 H52C 3.5432 no . .
C62 H60 3.2362 no . .
C63 H46C 3.1038 no . .
C63 H50A 2.8396 no . .
C63 H50B 3.2194 no . .
C63 H62 3.1742 no . .
C64 H50B 3.5740 no . .
H3 H4 2.4575 no . .
H3 H8 2.4249 no . .
H4 H13A 3.5628 no . .
H4 H14A 2.2900 no . .
H4 H14B 2.2263 no . .
H4 H14C 3.4660 no . .
H5 H6 2.4682 no . .
H5 H10 2.4370 no . .
H6 H18A 2.3220 no . .
H6 H18B 2.2357 no . .
H6 H18C 3.4848 no . .
H8 H9 2.3473 no . .
H9 H10 2.3520 no . .
H13A H14A 3.5534 no . .
H13A H14B 2.4471 no . .
H13A H14C 3.0111 no . .
H13B H14B 3.5469 no . .
H13B H15A 2.5479 no . .
H13B H15C 3.0898 no . .
H13B H29 2.3790 no . .
H13B H31A 3.5587 no . .
H13C H14B 2.9669 no . .
H13C H14C 2.6047 no . .
H13C H15A 2.9535 no . .
H13C H15C 2.5842 no . .
H13C H29 3.4080 no . .
H14A H15A 3.5843 no . .
H14A H15B 2.5140 no . .
H14A H15C 2.9590 no . .
H14B H15B 3.5802 no . .
H14B H15C 3.5444 no . .
H14C H15A 3.5463 no . .
H14C H15B 2.9467 no . .
H14C H15C 2.4497 no . .
H15A H29 3.4381 no . .
H17A H18A 3.5367 no . .
H17A H18C 3.5903 no . .
H17A H19B 2.5840 no . .
H17A H19C 3.0539 no . .
H17A H29 2.2789 no . .
H17B H18A 2.4320 no . .
H17B H18B 3.5326 no . .
H17B H18C 2.9589 no . .
H17C H18A 2.9388 no . .
H17C H18B 3.5827 no . .
H17C H18C 2.5225 no . .
H17C H19B 3.0148 no . .
H17C H19C 2.5727 no . .
H17C H29 3.2337 no . .
H18A H19A 3.5471 no . .
H18A H19C 3.5619 no . .
H18B H19A 2.4551 no . .
H18B H19B 3.5506 no . .
H18B H19C 2.9418 no . .
H18C H19A 2.9408 no . .
H18C H19B 3.5652 no . .
H18C H19C 2.4807 no . .
H19B H26 3.4929 no . .
H19B H29 3.5158 no . .
H21 H22 2.3411 no . .
H21 H26 2.1458 no . .
H22 H23 2.3405 no . .
H23 H24 2.3211 no . .
H26 H27 2.3288 no . .
H27 H28 2.3486 no . .
H28 H29 2.3213 no . .
H36 H37 2.4582 no . .
H36 H41 2.4162 no . .
H37 H47A 2.2858 no . .
H37 H47B 2.2725 no . .
H37 H47C 3.4882 no . .
H38 H39 2.4688 no . .
H38 H43 2.4487 no . .
H39 H51A 2.3113 no . .
H39 H51B 2.2062 no . .
H39 H51C 3.4659 no . .
H41 H42 2.3319 no . .
H42 H43 2.3560 no . .
H46A H47A 3.5791 no . .
H46A H47B 2.9711 no . .
H46A H47C 2.5079 no . .
H46A H48A 3.0449 no . .
H46A H48B 3.5857 no . .
H46A H48C 2.5117 no . .
H46A H62 3.1971 no . .
H46B H47A 3.5321 no . .
H46B H47B 2.4347 no . .
H46B H47C 2.9161 no . .
H46B H48C 3.5866 no . .
H46C H47B 3.5364 no . .
H46C H47C 3.5733 no . .
H46C H48A 2.6183 no . .
H46C H48C 3.0002 no . .
H46C H62 2.2725 no . .
H47A H48A 3.5260 no . .
H47A H48B 2.4167 no . .
H47A H48C 2.9871 no . .
H47B H48B 3.5243 no . .
H47C H48A 3.5909 no . .
H47C H48B 2.9117 no . .
H47C H48C 2.5417 no . .
H48A H62 3.3637 no . .
H50A H51A 3.5559 no . .
H50A H52B 2.6326 no . .
H50A H52C 2.8576 no . .
H50A H62 2.3081 no . .
H50A H64B 3.5169 no . .
H50B H51A 2.4646 no . .
H50B H51B 3.5578 no . .
H50B H51C 3.0193 no . .
H50B H52C 3.5563 no . .
H50B H64A 3.4530 no . .
H50B H64B 3.4108 no . .
H50C H51A 2.9062 no . .
H50C H51B 3.5830 no . .
H50C H51C 2.5264 no . .
H50C H52A 3.5677 no . .
H50C H52B 3.1578 no . .
H50C H52C 2.4916 no . .
H50C H62 3.3389 no . .
H51A H52A 3.5142 no . .
H51B H52A 2.4260 no . .
H51B H52B 3.5326 no . .
H51B H52C 3.1281 no . .
H51C H52A 2.8115 no . .
H51C H52C 2.6121 no . .
H52B H62 3.4970 no . .
H54 H55 2.3565 no . .
H54 H59 2.1700 no . .
H55 H56 2.3496 no . .
H56 H57 2.3124 no . .
H59 H60 2.3317 no . .
H60 H61 2.3414 no . .
H61 H62 2.3133 no . .
P1 H22 3.2874 no . 4_554
P1 H27 3.4391 no . .
P1 H64B 3.3446 no . 4_554
P2 H26 3.2224 no . .
P2 H39 3.5143 no . 2_645
P2 H41 3.1253 no . 1_545
P2 H64C 3.5186 no . 3_666
P3 H4 3.3555 no . .
P3 H5 3.3429 no . 2_555
P3 H6 3.2149 no . 4_554
P3 H10 3.3662 no . 2_555
P3 H54 3.4828 no . .
P4 H23 3.3464 no . .
P4 H29 3.4836 no . 4_555
P4 H31A 3.5570 no . 4_555
P4 H31C 3.4351 no . 2_555
F1 H43 3.0112 no . 1_545
F1 H46A 2.8721 no . 4_554
F1 H46B 2.8720 no . 4_554
F1 H46C 2.8036 no . 4_554
F1 H62 3.1496 no . 4_554
F1 H64B 2.6219 no . 4_554
F1 H64C 2.9626 no . 4_554
F2 H22 2.9819 no . 4_554
F2 H50B 3.3949 no . 2_645
F2 H62 3.4092 no . 4_554
F2 H64A 2.4019 no . 2_645
F2 H64B 3.3235 no . 2_645
F2 H64B 2.5320 no . 4_554
F3 H42 2.7179 no . 1_545
F3 H43 2.8487 no . 1_545
F3 H50B 2.8005 no . 2_645
F3 H51A 2.6761 no . 2_645
F3 H64B 3.2247 no . 4_554
F4 H22 2.7436 no . 4_554
F4 H23 3.0948 no . 4_554
F4 H28 3.2240 no . .
F4 H46A 3.1758 no . 4_554
F4 H46C 3.4599 no . 4_554
F4 H61 2.6712 no . 4_554
F4 H62 2.7013 no . 4_554
F5 H27 2.5694 no . .
F5 H28 2.9193 no . .
F5 H42 3.1912 no . 1_545
F5 H43 3.2372 no . 1_545
F5 H46A 3.3229 no . 4_554
F5 H56 3.4006 no . 1_545
F5 H57 3.0593 no . 1_545
F6 H22 2.3739 no . 4_554
F6 H23 3.5671 no . 4_554
F6 H27 2.6630 no . .
F6 H28 3.1654 no . .
F6 H66A 2.9155 no . .
F6 H66B 3.2748 no . .
F7 H36 2.9951 no . 3_666
F7 H39 3.1305 no . 2_645
F7 H41 2.6999 no . 1_545
F7 H41 3.1462 no . 3_666
F7 H42 3.1647 no . 1_545
F8 H26 2.6595 no . .
F8 H27 2.9386 no . .
F8 H38 3.1803 no . 2_645
F8 H39 2.7831 no . 2_645
F8 H41 2.6700 no . 1_545
F8 H42 2.7058 no . 1_545
F9 H38 2.5126 no . 2_645
F9 H39 2.8410 no . 2_645
F9 H46B 3.2700 no . 3_666
F9 H64C 2.7446 no . 3_666
F10 H21 3.1967 no . .
F10 H26 2.7205 no . .
F10 H36 2.7499 no . 1_545
F10 H41 2.3192 no . 1_545
F10 H66A 3.4660 no . 4_555
F10 H66C 3.0674 no . 4_555
F11 H64A 3.5640 no . 3_666
F11 H64C 3.5671 no . 3_666
F11 H66A 3.1932 no . 4_555
F11 H66C 2.5410 no . 4_555
F12 H21 2.3801 no . .
F12 H26 2.5222 no . .
F12 H64A 2.9405 no . 3_666
F12 H64C 2.5897 no . 3_666
F12 H66A 3.3657 no . 4_555
F13 H3 3.3527 no . 3_565
F13 H6 2.5903 no . 4_554
F13 H18A 2.7607 no . 4_554
F13 H18B 3.0215 no . 4_554
F13 H33A 2.4982 no . 3_565
F13 H33B 3.5502 no . 3_565
F13 H33C 3.1305 no . 3_565
F13 H48B 3.5757 no . 4_564
F14 H5 2.5864 no . 2_555
F14 H10 2.5617 no . 2_555
F14 H13A 2.9015 no . 3_565
F14 H31A 3.1894 no . 3_565
F14 H31B 3.0706 no . 3_565
F15 H10 3.2361 no . 2_555
F15 H31A 3.4709 no . 3_565
F15 H31B 2.4595 no . 3_565
F15 H33A 3.3466 no . 3_565
F15 H33C 2.9449 no . 3_565
F15 H48B 3.5418 no . 4_564
F15 H48C 3.5159 no . 4_564
F15 H54 2.8398 no . .
F15 H55 2.6928 no . .
F16 H3 3.3918 no . 3_565
F16 H4 2.5820 no . .
F16 H4 3.5042 no . 3_565
F16 H5 3.0635 no . 2_555
F16 H5 3.2039 no . 4_554
F16 H6 2.5395 no . 4_554
F16 H14B 3.1740 no . .
F17 H4 2.9705 no . .
F17 H6 2.8074 no . 4_554
F17 H14A 2.9819 no . .
F17 H14B 2.9400 no . .
F17 H18B 2.8399 no . 4_554
F17 H47A 2.6765 no . 4_564
F17 H47C 3.4904 no . 4_564
F17 H48B 3.2956 no . 4_564
F17 H54 3.4602 no . .
F18 H3 3.5473 no . .
F18 H4 2.7290 no . .
F18 H5 2.6356 no . 2_555
F18 H10 2.5868 no . 2_555
F18 H54 2.4620 no . .
F18 H59 2.7202 no . .
F19 H8 3.5162 no . .
F19 H23 2.9006 no . .
F19 H24 2.6385 no . .
F19 H60 2.4829 no . .
F19 H61 2.8585 no . .
F20 H8 3.1582 no . .
F20 H9 3.0845 no . .
F20 H31A 2.7744 no . 4_555
F20 H31B 3.2390 no . 2_555
F20 H31C 2.3965 no . 2_555
F20 H31C 2.8000 no . 4_555
F21 H31B 2.7318 no . 2_555
F21 H31C 3.1332 no . 2_555
F21 H33C 2.4558 no . 2_555
F21 H48C 2.9831 no . .
F21 H55 2.9814 no . 4_565
F21 H56 3.5491 no . 4_565
F22 H13B 3.0802 no . 4_555
F22 H13C 3.4308 no . 4_555
F22 H23 2.7472 no . .
F22 H24 2.7902 no . .
F22 H28 3.3413 no . 4_555
F22 H29 2.5090 no . 4_555
F22 H31A 2.6774 no . 4_555
F22 H31C 3.3254 no . 4_555
F23 H23 2.6085 no . .
F23 H28 2.4624 no . 4_555
F23 H29 3.2144 no . 4_555
F23 H56 2.6086 no . 4_565
F23 H61 3.1704 no . .
F24 H17A 3.0085 no . 4_555
F24 H17B 3.1975 no . 4_555
F24 H17C 2.8253 no . 4_555
F24 H29 2.9523 no . 4_555
F24 H31A 3.5112 no . 4_555
F24 H31B 3.3136 no . 2_555
F24 H31C 3.0613 no . 2_555
F24 H31C 3.0100 no . 4_555
F24 H55 2.8047 no . 4_565
F24 H56 3.1013 no . 4_565
N1 H33A 3.0943 no . .
N2 H60 3.2070 no . .
N3 H60 3.5888 no . .
N4 H13A 3.3007 no . 4_555
N8 H33A 3.2627 no . .
N9 H3 2.5929 no . 2_545
N9 H5 3.5131 no . .
N9 H8 2.6324 no . 2_545
N9 H17B 3.3899 no . .
N9 H60 3.4333 no . 2_545
N11 H19C 3.3988 no . 1_565
N13 H46B 3.3854 no . 4_564
N13 H47B 3.5744 no . 4_564
N14 H47B 3.0047 no . 4_564
N15 H47C 3.1840 no . 4_564
N18 H14C 2.7432 no . .
N18 H15C 3.1325 no . .
N18 H19A 3.1311 no . 4_554
N18 H36 2.9061 no . 4_564
N18 H37 3.1493 no . 4_564
N18 H51B 3.1251 no . .
N18 H51C 3.2974 no . .
C3 H60 2.9474 no . .
C4 H59 3.4715 no . .
C4 H60 3.1955 no . .
C5 H3 3.1861 no . 2_545
C5 H13A 3.0386 no . 4_555
C5 H14B 3.0428 no . 4_555
C6 H3 3.1500 no . 2_545
C6 H14B 2.8563 no . 4_555
C7 H33A 3.1281 no . .
C8 H17B 3.1838 no . 2_555
C8 H18A 3.0709 no . 2_555
C8 H33A 3.3883 no . .
C9 H17B 3.2138 no . 2_555
C9 H18A 3.4276 no . 2_555
C9 H31A 2.8892 no . 4_555
C9 H33A 3.5781 no . .
C10 H31A 2.9785 no . 4_555
C10 H33A 3.5402 no . .
C10 H33B 3.5277 no . .
C11 H33A 3.3056 no . .
C14 H52A 3.4534 no . .
C14 H52C 3.5076 no . .
C15 H52C 3.0140 no . .
C17 H8 3.5096 no . 2_545
C17 H9 3.4049 no . 2_545
C18 H48B 2.9065 no . 1_545
C21 H66A 3.1251 no . 4_555
C22 H61 3.3069 no . .
C22 H66A 2.8725 no . 4_555
C23 H13C 3.2262 no . 4_555
C23 H61 2.9662 no . .
C24 H13C 3.2392 no . 4_555
C24 H61 3.5267 no . .
C28 H23 3.4088 no . 4_554
C28 H56 3.4508 no . 1_545
C30 H33A 3.2333 no . .
C31 H9 3.2358 no . 4_554
C31 H10 3.5214 no . 4_554
C32 H3 3.4775 no . 2_545
C32 H31B 3.5470 no . .
C32 H59 3.3652 no . 2_545
C32 H60 3.5152 no . 2_545
C33 H31B 3.3688 no . .
C33 H48B 3.2798 no . 2_545
C33 H48C 3.3085 no . 2_545
C33 H59 3.5744 no . 2_545
C35 H47B 3.2375 no . 4_564
C36 H19A 3.2862 no . 1_565
C36 H19C 3.2504 no . 1_565
C36 H51B 3.5449 no . 4_565
C37 H19A 3.2324 no . 1_565
C37 H19C 3.5423 no . 1_565
C37 H51B 3.2967 no . 4_565
C37 H52A 3.3756 no . 4_565
C38 H46B 3.0408 no . 4_564
C39 H46B 3.4732 no . 4_564
C39 H47B 3.2728 no . 4_564
C42 H51A 3.0892 no . 2_655
C42 H66C 3.5210 no . 2_655
C43 H51A 3.2399 no . 2_655
C43 H66C 3.1270 no . 2_655
C44 H66C 3.3931 no . 2_655
C47 H52A 3.0724 no . 4_565
C47 H52B 3.5125 no . 4_565
C48 H18B 3.4512 no . 1_565
C48 H18C 3.3081 no . 1_565
C48 H33B 3.3134 no . 2_555
C48 H33C 2.9776 no . 2_555
C49 H47B 3.5611 no . 4_564
C50 H64B 3.4591 no . 3_666
C51 H42 3.2230 no . 2_645
C51 H43 3.4917 no . 2_645
C52 H14A 3.1772 no . .
C52 H15B 3.1294 no . .
C52 H37 3.4008 no . 4_564
C52 H47A 3.5861 no . 4_564
C52 H47B 3.0410 no . 4_564
C53 H47C 3.0624 no . 4_564
C54 H47C 2.8602 no . 4_564
C55 H17C 2.9210 no . 1_565
C55 H47C 2.7624 no . 4_564
C56 H17C 2.8612 no . 1_565
C56 H46A 3.2736 no . 4_564
C56 H47C 2.8772 no . 4_564
C57 H19C 3.5722 no . 1_565
C57 H46A 3.5009 no . 4_564
C57 H47C 3.0673 no . 4_564
C59 H33B 3.1890 no . 2_555
C64 H50B 3.4237 no . 3_666
C64 H50C 3.4717 no . 3_666
C64 H64B 3.4740 no . 3_666
C65 H15C 3.2576 no . .
C65 H21 3.4699 no . 4_554
C65 H22 3.5667 no . 4_554
C65 H36 3.3994 no . 4_564
C65 H51B 3.2055 no . .
C65 H51C 3.0379 no . .
C66 H21 3.5393 no . 4_554
C66 H22 3.2040 no . 4_554
C66 H51C 3.3232 no . .
H3 F13 3.3527 no . 3_565
H3 F16 3.3918 no . 3_565
H3 F18 3.5473 no . .
H3 N9 2.5929 no . 2_555
H3 C5 3.1861 no . 2_555
H3 C6 3.1500 no . 2_555
H3 C32 3.4775 no . 2_555
H3 H5 3.0706 no . 2_555
H3 H6 2.9865 no . 2_555
H3 H59 3.5468 no . .
H3 H60 3.1500 no . .
H4 P3 3.3555 no . .
H4 F16 2.5820 no . .
H4 F16 3.5042 no . 3_565
H4 F17 2.9705 no . .
H4 F18 2.7290 no . .
H4 H59 3.1900 no . .
H4 H60 3.5650 no . .
H5 P3 3.3429 no . 2_545
H5 F14 2.5864 no . 2_545
H5 F16 3.0635 no . 2_545
H5 F16 3.2039 no . 4_555
H5 F18 2.6356 no . 2_545
H5 N9 3.5131 no . .
H5 H3 3.0706 no . 2_545
H5 H13A 2.9088 no . 4_555
H5 H14B 3.1256 no . 4_555
H6 P3 3.2149 no . 4_555
H6 F13 2.5903 no . 4_555
H6 F16 2.5395 no . 4_555
H6 F17 2.8074 no . 4_555
H6 H3 2.9865 no . 2_545
H6 H8 3.5238 no . 2_545
H6 H14B 2.7604 no . 4_555
H8 F19 3.5162 no . .
H8 F20 3.1582 no . .
H8 N9 2.6324 no . 2_555
H8 C17 3.5096 no . 2_555
H8 H6 3.5238 no . 2_555
H8 H17B 2.5932 no . 2_555
H8 H18A 2.7331 no . 2_555
H9 F20 3.0845 no . .
H9 C17 3.4049 no . 2_555
H9 C31 3.2358 no . 4_555
H9 H17B 2.6346 no . 2_555
H9 H17C 3.3253 no . 2_555
H9 H18A 3.3741 no . 2_555
H9 H31A 2.5748 no . 4_555
H9 H31B 3.2452 no . 4_555
H9 H31C 3.4177 no . 4_555
H9 H54 3.5665 no . 2_545
H9 H55 3.1337 no . 2_545
H10 P3 3.3662 no . 2_545
H10 F14 2.5617 no . 2_545
H10 F15 3.2361 no . 2_545
H10 F18 2.5868 no . 2_545
H10 C31 3.5214 no . 4_555
H10 H13A 3.3697 no . 4_555
H10 H31A 2.7693 no . 4_555
H10 H31B 3.4293 no . 4_555
H10 H54 3.2812 no . 2_545
H13A F14 2.9015 no . 3_565
H13A N4 3.3007 no . 4_554
H13A C5 3.0386 no . 4_554
H13A H5 2.9088 no . 4_554
H13A H10 3.3697 no . 4_554
H13B F22 3.0802 no . 4_554
H13C F22 3.4308 no . 4_554
H13C C23 3.2262 no . 4_554
H13C C24 3.2392 no . 4_554
H13C H23 3.1730 no . 4_554
H13C H24 3.1824 no . 4_554
H14A F17 2.9819 no . .
H14A C52 3.1772 no . .
H14A H47A 3.4920 no . 4_564
H14A H52A 2.7858 no . .
H14A H52B 3.4044 no . .
H14A H52C 2.8544 no . .
H14B F16 3.1740 no . .
H14B F17 2.9400 no . .
H14B C5 3.0428 no . 4_554
H14B C6 2.8563 no . 4_554
H14B H5 3.1256 no . 4_554
H14B H6 2.7604 no . 4_554
H14C N18 2.7432 no . .
H14C H19A 3.2366 no . 4_554
H14C H52A 3.2493 no . .
H14C H52C 3.5343 no . .
H15B C52 3.1294 no . .
H15B H52A 3.3516 no . .
H15B H52C 2.2029 no . .
H15C N18 3.1325 no . .
H15C C65 3.2576 no . .
H15C H51C 3.4635 no . .
H15C H52C 3.0608 no . .
H15C H66B 3.4700 no . .
H17A F24 3.0085 no . 4_554
H17B F24 3.1975 no . 4_554
H17B N9 3.3899 no . .
H17B C8 3.1838 no . 2_545
H17B C9 3.2138 no . 2_545
H17B H8 2.5932 no . 2_545
H17B H9 2.6346 no . 2_545
H17C F24 2.8253 no . 4_554
H17C C55 2.9210 no . 1_545
H17C C56 2.8612 no . 1_545
H17C H9 3.3253 no . 2_545
H17C H55 2.9278 no . 1_545
H17C H56 2.8194 no . 1_545
H18A F13 2.7607 no . 4_555
H18A C8 3.0709 no . 2_545
H18A C9 3.4276 no . 2_545
H18A H8 2.7331 no . 2_545
H18A H9 3.3741 no . 2_545
H18A H33A 3.2971 no . 2_545
H18A H33B 3.2410 no . 2_545
H18A H48B 3.2371 no . 1_545
H18B F13 3.0215 no . 4_555
H18B F17 2.8399 no . 4_555
H18B C48 3.4512 no . 1_545
H18B H47A 3.2298 no . 1_545
H18B H48B 2.5128 no . 1_545
H18C C48 3.3081 no . 1_545
H18C H33B 3.2873 no . 2_545
H18C H48A 3.2461 no . 1_545
H18C H48B 2.5524 no . 1_545
H19A N18 3.1311 no . 4_555
H19A C36 3.2862 no . 1_545
H19A C37 3.2324 no . 1_545
H19A H14C 3.2366 no . 4_555
H19A H36 3.3316 no . 1_545
H19A H37 3.2166 no . 1_545
H19C N11 3.3988 no . 1_545
H19C C36 3.2504 no . 1_545
H19C C37 3.5423 no . 1_545
H19C C57 3.5722 no . 1_545
H19C H36 3.4445 no . 1_545
H19C H57 3.5268 no . 1_545
H21 F10 3.1967 no . .
H21 F12 2.3801 no . .
H21 C65 3.4699 no . 4_555
H21 C66 3.5393 no . 4_555
H21 H66A 2.8315 no . 4_555
H22 P1 3.2874 no . 4_555
H22 F2 2.9819 no . 4_555
H22 F4 2.7436 no . 4_555
H22 F6 2.3739 no . 4_555
H22 C65 3.5667 no . 4_555
H22 C66 3.2040 no . 4_555
H22 H61 3.4558 no . .
H22 H66A 2.3487 no . 4_555
H22 H66B 3.4991 no . 4_555
H23 P4 3.3464 no . .
H23 F4 3.0948 no . 4_555
H23 F6 3.5671 no . 4_555
H23 F19 2.9006 no . .
H23 F22 2.7472 no . .
H23 F23 2.6085 no . .
H23 C28 3.4088 no . 4_555
H23 H13C 3.1730 no . 4_555
H23 H28 2.7797 no . 4_555
H23 H61 2.8915 no . .
H24 F19 2.6385 no . .
H24 F22 2.7902 no . .
H24 H13C 3.1824 no . 4_555
H26 P2 3.2224 no . .
H26 F8 2.6595 no . .
H26 F10 2.7205 no . .
H26 F12 2.5222 no . .
H27 P1 3.4391 no . .
H27 F5 2.5694 no . .
H27 F6 2.6630 no . .
H27 F8 2.9386 no . .
H27 H41 3.5084 no . 1_545
H27 H42 3.4956 no . 1_545
H28 F4 3.2240 no . .
H28 F5 2.9193 no . .
H28 F6 3.1654 no . .
H28 F22 3.3413 no . 4_554
H28 F23 2.4624 no . 4_554
H28 H23 2.7797 no . 4_554
H28 H56 2.9245 no . 1_545
H29 P4 3.4836 no . 4_554
H29 F22 2.5090 no . 4_554
H29 F23 3.2144 no . 4_554
H29 F24 2.9523 no . 4_554
H31A P4 3.5570 no . 4_554
H31A F14 3.1894 no . 3_565
H31A F15 3.4709 no . 3_565
H31A F20 2.7744 no . 4_554
H31A F22 2.6774 no . 4_554
H31A F24 3.5112 no . 4_554
H31A C9 2.8892 no . 4_554
H31A C10 2.9785 no . 4_554
H31A H9 2.5748 no . 4_554
H31A H10 2.7693 no . 4_554
H31B F14 3.0706 no . 3_565
H31B F15 2.4595 no . 3_565
H31B F20 3.2390 no . 2_545
H31B F21 2.7318 no . 2_545
H31B F24 3.3136 no . 2_545
H31B C32 3.5470 no . .
H31B C33 3.3688 no . .
H31B H9 3.2452 no . 4_554
H31B H10 3.4293 no . 4_554
H31B H33A 3.2528 no . .
H31B H33C 2.8945 no . .
H31B H55 3.0816 no . 3_565
H31C P4 3.4351 no . 2_545
H31C F20 2.3965 no . 2_545
H31C F20 2.8000 no . 4_554
H31C F21 3.1332 no . 2_545
H31C F22 3.3254 no . 4_554
H31C F24 3.0613 no . 2_545
H31C F24 3.0100 no . 4_554
H31C H9 3.4177 no . 4_554
H31C H31C 3.0176 no . 3_555
H33A F13 2.4982 no . 3_565
H33A F15 3.3466 no . 3_565
H33A N1 3.0943 no . .
H33A N8 3.2627 no . .
H33A C7 3.1281 no . .
H33A C8 3.3883 no . .
H33A C9 3.5781 no . .
H33A C10 3.5402 no . .
H33A C11 3.3056 no . .
H33A C30 3.2333 no . .
H33A H18A 3.2971 no . 2_555
H33A H31B 3.2528 no . .
H33B F13 3.5502 no . 3_565
H33B C10 3.5277 no . .
H33B C48 3.3134 no . 2_545
H33B C59 3.1890 no . 2_545
H33B H18A 3.2410 no . 2_555
H33B H18C 3.2873 no . 2_555
H33B H48A 3.1328 no . 2_545
H33B H48B 2.9835 no . 2_545
H33B H48C 3.2711 no . 2_545
H33B H54 3.2157 no . 2_545
H33B H59 2.9560 no . 2_545
H33C F13 3.1305 no . 3_565
H33C F15 2.9449 no . 3_565
H33C F21 2.4558 no . 2_545
H33C C48 2.9776 no . 2_545
H33C H31B 2.8945 no . .
H33C H48A 3.1825 no . 2_545
H33C H48B 2.7781 no . 2_545
H33C H48C 2.5101 no . 2_545
H36 F7 2.9951 no . 3_666
H36 F10 2.7499 no . 1_565
H36 N18 2.9061 no . 4_565
H36 C65 3.3994 no . 4_565
H36 H19A 3.3316 no . 1_565
H36 H19C 3.4445 no . 1_565
H36 H51B 3.3002 no . 4_565
H37 N18 3.1493 no . 4_565
H37 C52 3.4008 no . 4_565
H37 H19A 3.2166 no . 1_565
H37 H51B 2.7742 no . 4_565
H37 H52A 2.4669 no . 4_565
H38 F8 3.1803 no . 2_655
H38 F9 2.5126 no . 2_655
H38 H46B 3.0613 no . 4_564
H38 H64C 3.3273 no . 4_564
H39 P2 3.5143 no . 2_655
H39 F7 3.1305 no . 2_655
H39 F8 2.7831 no . 2_655
H39 F9 2.8410 no . 2_655
H39 H42 2.8540 no . 2_645
H41 P2 3.1253 no . 1_565
H41 F7 2.6999 no . 1_565
H41 F7 3.1462 no . 3_666
H41 F8 2.6700 no . 1_565
H41 F10 2.3192 no . 1_565
H41 H27 3.5084 no . 1_565
H42 F3 2.7179 no . 1_565
H42 F5 3.1912 no . 1_565
H42 F7 3.1647 no . 1_565
H42 F8 2.7058 no . 1_565
H42 C51 3.2230 no . 2_655
H42 H27 3.4956 no . 1_565
H42 H39 2.8540 no . 2_655
H42 H51A 2.4326 no . 2_655
H42 H51B 3.2110 no . 2_655
H43 F1 3.0112 no . 1_565
H43 F3 2.8487 no . 1_565
H43 F5 3.2372 no . 1_565
H43 C51 3.4917 no . 2_655
H43 H51A 2.7714 no . 2_655
H43 H51C 3.3753 no . 2_655
H43 H66C 3.2198 no . 2_655
H46A F1 2.8721 no . 4_555
H46A F4 3.1758 no . 4_555
H46A F5 3.3229 no . 4_555
H46A C56 3.2736 no . 4_565
H46A C57 3.5009 no . 4_565
H46A H56 3.1131 no . 4_565
H46A H57 3.4906 no . 4_565
H46B F1 2.8720 no . 4_555
H46B F9 3.2700 no . 3_666
H46B N13 3.3854 no . 4_565
H46B C38 3.0408 no . 4_565
H46B C39 3.4732 no . 4_565
H46B H38 3.0613 no . 4_565
H46C F1 2.8036 no . 4_555
H46C F4 3.4599 no . 4_555
H47A F17 2.6765 no . 4_565
H47A C52 3.5860 no . 4_565
H47A H14A 3.4920 no . 4_565
H47A H18B 3.2298 no . 1_565
H47A H52A 2.8215 no . 4_565
H47A H52B 3.4808 no . 4_565
H47B N13 3.5744 no . 4_565
H47B N14 3.0047 no . 4_565
H47B C35 3.2375 no . 4_565
H47B C39 3.2728 no . 4_565
H47B C49 3.5611 no . 4_565
H47B C52 3.0410 no . 4_565
H47B H52A 2.4703 no . 4_565
H47B H52B 2.9013 no . 4_565
H47C F17 3.4904 no . 4_565
H47C N15 3.1840 no . 4_565
H47C C53 3.0624 no . 4_565
H47C C54 2.8602 no . 4_565
H47C C55 2.7624 no . 4_565
H47C C56 2.8772 no . 4_565
H47C C57 3.0673 no . 4_565
H47C H54 3.3574 no . 4_565
H47C H55 3.2110 no . 4_565
H47C H56 3.3818 no . 4_565
H48A H18C 3.2461 no . 1_565
H48A H33B 3.1328 no . 2_555
H48A H33C 3.1825 no . 2_555
H48B F13 3.5757 no . 4_565
H48B F15 3.5418 no . 4_565
H48B F17 3.2956 no . 4_565
H48B C18 2.9065 no . 1_565
H48B C33 3.2798 no . 2_555
H48B H18A 3.2371 no . 1_565
H48B H18B 2.5128 no . 1_565
H48B H18C 2.5524 no . 1_565
H48B H33B 2.9835 no . 2_555
H48B H33C 2.7781 no . 2_555
H48C F15 3.5159 no . 4_565
H48C F21 2.9831 no . .
H48C C33 3.3085 no . 2_555
H48C H33B 3.2711 no . 2_555
H48C H33C 2.5101 no . 2_555
H48C H55 3.5861 no . 4_565
H50B F2 3.3949 no . 2_655
H50B F3 2.8005 no . 2_655
H50B C64 3.4237 no . 3_666
H50B H64A 3.5638 no . 3_666
H50B H64B 2.8110 no . 3_666
H50B H64C 3.3865 no . 3_666
H50C C64 3.4717 no . 3_666
H50C H64A 3.3115 no . 3_666
H50C H64B 3.2830 no . 3_666
H50C H64C 3.2399 no . 3_666
H51A F3 2.6761 no . 2_655
H51A C42 3.0892 no . 2_645
H51A C43 3.2399 no . 2_645
H51A H42 2.4326 no . 2_645
H51A H43 2.7714 no . 2_645
H51B N18 3.1251 no . .
H51B C36 3.5449 no . 4_564
H51B C37 3.2967 no . 4_564
H51B C65 3.2055 no . .
H51B H36 3.3002 no . 4_564
H51B H37 2.7742 no . 4_564
H51B H42 3.2110 no . 2_645
H51C N18 3.2974 no . .
H51C C65 3.0379 no . .
H51C C66 3.3232 no . .
H51C H15C 3.4635 no . .
H51C H43 3.3753 no . 2_645
H51C H66B 3.0166 no . .
H51C H66C 3.3451 no . .
H52A C14 3.4534 no . .
H52A C37 3.3756 no . 4_564
H52A C47 3.0724 no . 4_564
H52A H14A 2.7858 no . .
H52A H14C 3.2493 no . .
H52A H15B 3.3516 no . .
H52A H37 2.4669 no . 4_564
H52A H47A 2.8215 no . 4_564
H52A H47B 2.4703 no . 4_564
H52B C47 3.5125 no . 4_564
H52B H14A 3.4044 no . .
H52B H47A 3.4808 no . 4_564
H52B H47B 2.9013 no . 4_564
H52C C14 3.5076 no . .
H52C C15 3.0140 no . .
H52C H14A 2.8544 no . .
H52C H14C 3.5343 no . .
H52C H15B 2.2029 no . .
H52C H15C 3.0608 no . .
H54 P3 3.4828 no . .
H54 F15 2.8398 no . .
H54 F17 3.4602 no . .
H54 F18 2.4620 no . .
H54 H9 3.5665 no . 2_555
H54 H10 3.2812 no . 2_555
H54 H33B 3.2157 no . 2_555
H54 H47C 3.3574 no . 4_564
H55 F15 2.6928 no . .
H55 F21 2.9814 no . 4_564
H55 F24 2.8047 no . 4_564
H55 H9 3.1337 no . 2_555
H55 H17C 2.9278 no . 1_565
H55 H31B 3.0816 no . 3_565
H55 H47C 3.2110 no . 4_564
H55 H48C 3.5861 no . 4_564
H56 F5 3.4006 no . 1_565
H56 F21 3.5491 no . 4_564
H56 F23 2.6086 no . 4_564
H56 F24 3.1013 no . 4_564
H56 C28 3.4508 no . 1_565
H56 H17C 2.8194 no . 1_565
H56 H28 2.9245 no . 1_565
H56 H46A 3.1131 no . 4_564
H56 H47C 3.3818 no . 4_564
H57 F5 3.0593 no . 1_565
H57 H19C 3.5268 no . 1_565
H57 H46A 3.4906 no . 4_564
H59 F18 2.7202 no . .
H59 C4 3.4715 no . .
H59 C32 3.3652 no . 2_555
H59 C33 3.5744 no . 2_555
H59 H3 3.5468 no . .
H59 H4 3.1900 no . .
H59 H33B 2.9560 no . 2_555
H60 F19 2.4829 no . .
H60 N2 3.2070 no . .
H60 N3 3.5888 no . .
H60 N9 3.4333 no . 2_555
H60 C3 2.9474 no . .
H60 C4 3.1955 no . .
H60 C32 3.5152 no . 2_555
H60 H3 3.1500 no . .
H60 H4 3.5650 no . .
H61 F4 2.6712 no . 4_555
H61 F19 2.8585 no . .
H61 F23 3.1704 no . .
H61 C22 3.3069 no . .
H61 C23 2.9662 no . .
H61 C24 3.5267 no . .
H61 H22 3.4558 no . .
H61 H23 2.8915 no . .
H62 F1 3.1496 no . 4_555
H62 F2 3.4092 no . 4_555
H62 F4 2.7013 no . 4_555
H64A F2 2.4019 no . 2_655
H64A F11 3.5640 no . 3_666
H64A F12 2.9405 no . 3_666
H64A H50B 3.5638 no . 3_666
H64A H50C 3.3115 no . 3_666
H64A H64B 3.2552 no . 3_666
H64B P1 3.3446 no . 4_555
H64B F1 2.6219 no . 4_555
H64B F2 3.3235 no . 2_655
H64B F2 2.5320 no . 4_555
H64B F3 3.2247 no . 4_555
H64B C50 3.4591 no . 3_666
H64B C64 3.4740 no . 3_666
H64B H50B 2.8110 no . 3_666
H64B H50C 3.2830 no . 3_666
H64B H64A 3.2552 no . 3_666
H64B H64B 2.8406 no . 3_666
H64C P2 3.5186 no . 3_666
H64C F1 2.9626 no . 4_555
H64C F9 2.7446 no . 3_666
H64C F11 3.5671 no . 3_666
H64C F12 2.5897 no . 3_666
H64C H38 3.3273 no . 4_565
H64C H50B 3.3865 no . 3_666
H64C H50C 3.2399 no . 3_666
H66A F6 2.9155 no . .
H66A F10 3.4660 no . 4_554
H66A F11 3.1932 no . 4_554
H66A F12 3.3657 no . 4_554
H66A C21 3.1251 no . 4_554
H66A C22 2.8725 no . 4_554
H66A H21 2.8315 no . 4_554
H66A H22 2.3487 no . 4_554
H66B F6 3.2748 no . .
H66B H15C 3.4700 no . .
H66B H22 3.4991 no . 4_554
H66B H51C 3.0166 no . .
H66C F10 3.0674 no . 4_554
H66C F11 2.5410 no . 4_554
H66C C42 3.5210 no . 2_645
H66C C43 3.1270 no . 2_645
H66C C44 3.3931 no . 2_645
H66C H43 3.2198 no . 2_645
H66C H51C 3.3451 no . .

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

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN/ether'
