# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_2-terpy
_database_code_depnum_ccdc_archive 'CCDC 1432774'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;
# SG0648
# Synchrotron data

# start Validation Reply Form
_vrf_CHEMW03_2-terpy             
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to handle disordered solvent, but the
sum and moiety formulae, formular weight, F(000), density and mu all
include the total estimated solvent content of the crystal.
See _refine_special_details
;
_vrf_RFACR01_2-terpy             
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: Very limited quality data and consequent 
limitations of the model. All other alerts relating to data or 
model quality arise for the same reason. 

Crystals very weakly diffracting.  Data were recorded in 2006 on 
a protein beamline at the Swiss Light Source where only a single phi 
scan was possible and a MarResearch 225 image plate was installed.

While the data and model are far from the quality of routine structure 
determinations, we believe these results are fit for the purpose we use 
them for: to confirm that the synthesis has produced the cation we were 
trying to produce and to gain an overall impression of the topology of 
the cation.  

We advise anyone using these results against trying to extract too much 
information from this data, as all geometric parameters will be very 
approximate at best and constraints or restraints used may be skewing many 
parameters from their true values.

See _refine_special_details for more detailed comments.
;
_vrf_RFACG01_2-terpy             
;
PROBLEM: The value of the R factor is > 0.15
RESPONSE: Very limited quality data and consequent 
limitations of the model. See _refine_special_details
;
_vrf_PLAT029_2-terpy             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.678 Note  
RESPONSE: Data recorded in 2006 on a protein beamline at the 
Swiss Light Source where only a single phi scan was possible.
With the MarResearch 225 image plate installed at that time and a 
crystal-detector distance of 80 mm, the completeness of the data
was the best achievable.
;
_vrf_PLAT084_2-terpy             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: Very limited quality data and consequent 
limitations of the model. See _refine_special_details
;
_vrf_PLAT934_2-terpy             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....         25 Check 
RESPONSE: Very limited quality data and consequent 
limitations of the model. See _refine_special_details
;
_vrf_PLAT250_2-terpy             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.1 Note  
RESPONSE: Very limited quality data and consequent 
limitations of the model. See _refine_special_details
;
_vrf_PLAT410_2-terpy             
;
PROBLEM: Short Intra H...H Contact  H41    ..  H49     ..       1.88 Ang.  
RESPONSE: Very limited quality data and consequent 
limitations of the model. See _refine_special_details
;
_vrf_PLAT434_2-terpy             
;
PROBLEM: Short Inter HL..HL Contact F7     ..  F7      ..       2.41 Ang.  
RESPONSE: Very limited quality data and consequent 
limitations of the model. See _refine_special_details
;
_vrf_PLAT910_2-terpy             
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         15 Report
RESPONSE: A consequence of the beamline setup.
;
_vrf_PLAT911_2-terpy             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.577       6086 Report
RESPONSE: A consequence of the low data completeness.
;
_vrf_PLAT913_2-terpy             
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....        108 Note  
RESPONSE: A consequence of the low data completeness.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C178 H166 N18 O12 Ru2 4+, 4(F6 P -), 12(C6 H6)'
_chemical_formula_sum            'C250 H238 F24 N18 O12 P4 Ru2'
_chemical_formula_weight         4468.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0230 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1260 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.9310 1.0310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_H-M_alt        'P n n n'
_space_group_name_Hall           '-P 2ab 2bc'

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

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

_cell_length_a                   22.8240(10)
_cell_length_b                   22.5830(10)
_cell_length_c                   47.8130(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24644.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             9296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.309
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
Data collected on the PX beamline of the Swiss Light Source
synchrotron facility in 2006.
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.8000
_diffrn_radiation_type           'synchrotron X-rays'
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'MarResearch 225 detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93055
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.315
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        27.501
_diffrn_measured_fraction_theta_max 0.678
_diffrn_measured_fraction_theta_full 0.678
_diffrn_reflns_Laue_measured_fraction_max 0.678
_diffrn_reflns_Laue_measured_fraction_full 0.678
_diffrn_reflns_point_group_measured_fraction_max 0.678
_diffrn_reflns_point_group_measured_fraction_full 0.678
_reflns_number_total             13465
_reflns_number_gt                9226
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Swiss Light Source PX beam line software'
_computing_cell_refinement       'Swiss Light Source PX beam line software'
_computing_data_reduction        'Swiss Light Source PX beam line software'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014/7 and PLATON (Spek, 2015)'

_refine_special_details          SQUEEZE

# SQUEEZE RESULTS (Version =  10915)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.838 0.209 0.250 4768 844 ' '
2 0.341 -0.213 0.750 4768 844 ' '
3 0.750 0.250 0.750 8 1 ' '
4 0.250 0.750 0.250 8 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Further details included in the .fab section right at the end of this CIF.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13465
_refine_ls_number_parameters     1087
_refine_ls_number_restraints     852
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.1536
_refine_ls_wR_factor_ref         0.4940
_refine_ls_wR_factor_gt          0.4615
_refine_ls_goodness_of_fit_ref   2.178
_refine_ls_restrained_S_all      2.243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.48274(3) 0.59897(5) 0.15745(2) 0.1743(6) Uani 1 1 d . U . . .
O1 O 0.9068(3) 0.5169(4) 0.23633(14) 0.196(2) Uani 1 1 d . U . . .
O2 O 0.8373(3) 0.5043(3) -0.00845(12) 0.170(2) Uani 1 1 d . U . . .
O3 O 0.5337(9) 0.1928(11) 0.2033(4) 0.375(7) Uani 1 1 d . U . . .
O4 O 0.6167(4) 0.7910(4) -0.0053(2) 0.217(3) Uani 1 1 d D U . . .
O5 O 0.6015(6) 0.8402(5) -0.0608(2) 0.268(4) Uani 1 1 d D U . . .
O6 O 0.4077(11) 0.8632(9) -0.1606(4) 0.408(7) Uani 1 1 d D U . . .
N1 N 0.4138(4) 0.5809(4) 0.13104(15) 0.164(2) Uani 1 1 d . U . . .
N2 N 0.5241(3) 0.5499(4) 0.12958(12) 0.1553(19) Uani 1 1 d . U . . .
N3 N 0.5673(4) 0.5965(4) 0.17365(15) 0.169(2) Uani 1 1 d . U . . .
N4 N 1.0535(4) 0.5959(4) 0.17391(18) 0.177(3) Uani 1 1 d . U . . .
N5 N 1.0215(3) 0.5583(4) 0.10268(16) 0.156(2) Uani 1 1 d . U . . .
N6 N 1.0174(3) 0.5767(4) 0.02838(17) 0.164(2) Uani 1 1 d . U . . .
N7 N 0.4944(3) 0.6770(4) 0.1378(2) 0.174(3) Uani 1 1 d . U . . .
N8 N 0.4407(2) 0.6467(4) 0.18336(13) 0.196(3) Uani 1 1 d G U . . .
C64 C 0.4349(3) 0.7063(4) 0.17677(12) 0.195(3) Uani 1 1 d G U . . .
C65 C 0.4002(4) 0.7429(4) 0.19332(17) 0.218(4) Uani 1 1 d G U . . .
H65 H 0.3963 0.7836 0.1888 0.261 Uiso 1 1 calc R U . . .
C66 C 0.3713(3) 0.7197(5) 0.21646(15) 0.224(4) Uani 1 1 d G U . . .
H66 H 0.3477 0.7447 0.2278 0.268 Uiso 1 1 calc R U . . .
C67 C 0.3771(3) 0.6600(5) 0.22305(12) 0.222(4) Uani 1 1 d G U . . .
H67 H 0.3574 0.6442 0.2389 0.266 Uiso 1 1 calc R U . . .
C68 C 0.4118(3) 0.6235(4) 0.20650(15) 0.210(3) Uani 1 1 d G U . . .
N9 N 0.4552(3) 0.5352(5) 0.18722(12) 0.219(3) Uani 1 1 d G U . . .
C69 C 0.4222(4) 0.5602(4) 0.20862(17) 0.227(3) Uani 1 1 d G U . . .
C70 C 0.4002(3) 0.5246(6) 0.22990(13) 0.228(4) Uani 1 1 d G U . . .
H70 H 0.3777 0.5417 0.2445 0.274 Uiso 1 1 calc R U . . .
C71 C 0.4112(4) 0.4641(5) 0.22978(16) 0.250(4) Uani 1 1 d G U . . .
H71 H 0.3961 0.4398 0.2443 0.300 Uiso 1 1 calc R U . . .
C72 C 0.4441(5) 0.4391(4) 0.2084(2) 0.260(4) Uani 1 1 d DG U . . .
C73 C 0.4661(3) 0.4746(5) 0.18709(15) 0.240(4) Uani 1 1 d G U . . .
H73 H 0.4887 0.4575 0.1725 0.289 Uiso 1 1 calc R U . . .
C1 C 0.2468(6) 0.4640(5) 0.1035(2) 0.192(3) Uani 1 1 d . U . . .
H1A H 0.2076 0.4667 0.1119 0.288 Uiso 1 1 calc R U . . .
H1B H 0.2750 0.4849 0.1154 0.288 Uiso 1 1 calc R U . . .
H1C H 0.2582 0.4222 0.1020 0.288 Uiso 1 1 calc R U . . .
C2 C 0.2461(5) 0.4920(5) 0.0746(2) 0.175(3) Uani 1 1 d . U . . .
C3 C 0.2049(4) 0.4761(5) 0.0549(2) 0.165(3) Uani 1 1 d . U . . .
H3 H 0.1776 0.4452 0.0584 0.198 Uiso 1 1 calc R U . . .
C4 C 0.2046(5) 0.5073(5) 0.02919(19) 0.161(3) Uani 1 1 d . U . . .
C5 C 0.2422(5) 0.5499(5) 0.0237(2) 0.181(3) Uani 1 1 d . U . . .
H5 H 0.2389 0.5709 0.0066 0.217 Uiso 1 1 calc R U . . .
C6 C 0.2861(5) 0.5646(6) 0.0420(2) 0.191(3) Uani 1 1 d . U . . .
C7 C 0.3287(6) 0.6106(6) 0.0364(3) 0.211(4) Uani 1 1 d . U . . .
H7A H 0.3642 0.5928 0.0285 0.317 Uiso 1 1 calc R U . . .
H7B H 0.3385 0.6311 0.0539 0.317 Uiso 1 1 calc R U . . .
H7C H 0.3123 0.6390 0.0231 0.317 Uiso 1 1 calc R U . . .
C8 C 0.2870(5) 0.5344(5) 0.0688(2) 0.176(3) Uani 1 1 d . U . . .
C9 C 0.3590(5) 0.5975(5) 0.1332(2) 0.174(3) Uani 1 1 d . U . . .
H9 H 0.3471 0.6174 0.1498 0.209 Uiso 1 1 calc R U . . .
C10 C 0.3171(5) 0.5873(5) 0.1123(2) 0.174(3) Uani 1 1 d . U . . .
H10 H 0.2792 0.6044 0.1136 0.209 Uiso 1 1 calc R U . . .
C11 C 0.3319(5) 0.5526(5) 0.0904(2) 0.175(3) Uani 1 1 d . U . . .
C12 C 0.3908(4) 0.5335(5) 0.08717(18) 0.164(3) Uani 1 1 d . U . . .
H12 H 0.4024 0.5098 0.0717 0.197 Uiso 1 1 calc R U . . .
C13 C 0.4305(4) 0.5505(5) 0.10727(17) 0.157(2) Uani 1 1 d . U . . .
C14 C 0.4942(4) 0.5311(5) 0.10659(16) 0.158(2) Uani 1 1 d . U . . .
C15 C 0.5235(4) 0.5014(5) 0.08652(18) 0.167(3) Uani 1 1 d . U . . .
H15 H 0.5027 0.4872 0.0707 0.200 Uiso 1 1 calc R U . . .
C16 C 0.5814(5) 0.4914(5) 0.08832(19) 0.178(3) Uani 1 1 d . U . . .
H16 H 0.6015 0.4720 0.0735 0.214 Uiso 1 1 calc R U . . .
C17 C 0.6121(4) 0.5097(5) 0.11226(17) 0.170(3) Uani 1 1 d . U . . .
H17 H 0.6526 0.5012 0.1144 0.205 Uiso 1 1 calc R U . . .
C18 C 0.5819(4) 0.5404(5) 0.13251(16) 0.160(2) Uani 1 1 d . U . . .
C19 C 0.6067(4) 0.5624(5) 0.15883(16) 0.160(2) Uani 1 1 d . U . . .
C20 C 0.6626(4) 0.5523(5) 0.16763(16) 0.161(2) Uani 1 1 d . U . . .
H20 H 0.6887 0.5300 0.1563 0.193 Uiso 1 1 calc R U . . .
C21 C 0.6825(5) 0.5755(6) 0.1944(2) 0.179(3) Uani 1 1 d . U . . .
C22 C 0.6429(5) 0.6107(5) 0.2075(2) 0.179(3) Uani 1 1 d . U . . .
H22 H 0.6550 0.6298 0.2242 0.214 Uiso 1 1 calc R U . . .
C23 C 0.5866(5) 0.6208(6) 0.1984(2) 0.184(3) Uani 1 1 d . U . . .
H23 H 0.5610 0.6447 0.2092 0.221 Uiso 1 1 calc R U . . .
C24 C 0.7423(5) 0.5629(7) 0.2051(2) 0.181(3) Uani 1 1 d . U . . .
C25 C 0.7830(6) 0.6055(7) 0.2099(3) 0.204(3) Uani 1 1 d . U . . .
C26 C 0.7681(7) 0.6679(7) 0.2050(3) 0.238(5) Uani 1 1 d . U . . .
H26A H 0.7289 0.6705 0.1966 0.358 Uiso 1 1 calc R U . . .
H26B H 0.7968 0.6855 0.1923 0.358 Uiso 1 1 calc R U . . .
H26C H 0.7685 0.6893 0.2228 0.358 Uiso 1 1 calc R U . . .
C27 C 0.8386(6) 0.5929(7) 0.2197(2) 0.198(3) Uani 1 1 d . U . . .
H27 H 0.8662 0.6238 0.2224 0.238 Uiso 1 1 calc R U . . .
C28 C 0.8537(5) 0.5338(7) 0.2257(2) 0.185(3) Uani 1 1 d . U . . .
C29 C 0.8131(5) 0.4919(6) 0.22165(19) 0.185(3) Uani 1 1 d . U . . .
H29 H 0.8221 0.4520 0.2263 0.222 Uiso 1 1 calc R U . . .
C30 C 0.7571(5) 0.5056(7) 0.21061(19) 0.183(3) Uani 1 1 d . U . . .
C31 C 0.7128(6) 0.4548(6) 0.2082(2) 0.199(4) Uani 1 1 d . U . . .
H31A H 0.6762 0.4661 0.2174 0.299 Uiso 1 1 calc R U . . .
H31B H 0.7288 0.4193 0.2172 0.299 Uiso 1 1 calc R U . . .
H31C H 0.7053 0.4464 0.1884 0.299 Uiso 1 1 calc R U . . .
C32 C 0.9549(5) 0.5547(7) 0.2341(2) 0.188(3) Uani 1 1 d . U . . .
H32A H 0.9856 0.5415 0.2473 0.226 Uiso 1 1 calc R U . . .
H32B H 0.9429 0.5951 0.2396 0.226 Uiso 1 1 calc R U . . .
C33 C 0.9809(5) 0.5567(7) 0.2044(2) 0.186(3) Uani 1 1 d . U . . .
C34 C 0.9587(5) 0.5240(6) 0.1833(2) 0.188(3) Uani 1 1 d . U . . .
H34 H 0.9265 0.4985 0.1871 0.226 Uiso 1 1 calc R U . . .
C35 C 0.9808(5) 0.5260(6) 0.1562(2) 0.180(3) Uani 1 1 d . U . . .
H35 H 0.9643 0.5035 0.1414 0.216 Uiso 1 1 calc R U . . .
C36 C 1.0281(5) 0.5629(6) 0.1523(2) 0.171(3) Uani 1 1 d . U . . .
C38 C 1.0273(5) 0.5897(6) 0.1986(2) 0.175(3) Uani 1 1 d . U . . .
H38 H 1.0437 0.6113 0.2137 0.210 Uiso 1 1 calc R U . . .
C39 C 1.0566(4) 0.5709(5) 0.1251(2) 0.163(2) Uani 1 1 d . U . . .
C40 C 1.0424(4) 0.5695(5) 0.07720(19) 0.157(2) Uani 1 1 d . U . . .
C41 C 1.0989(4) 0.5881(5) 0.0720(2) 0.164(3) Uani 1 1 d . U . . .
H41 H 1.1122 0.5931 0.0534 0.197 Uiso 1 1 calc R U . . .
C42 C 1.1370(4) 0.5995(5) 0.0948(2) 0.172(3) Uani 1 1 d . U . . .
H42 H 1.1760 0.6125 0.0918 0.206 Uiso 1 1 calc R U . . .
C43 C 1.1152(4) 0.5910(5) 0.1217(2) 0.170(3) Uani 1 1 d . U . . .
H43 H 1.1392 0.5986 0.1376 0.204 Uiso 1 1 calc R U . . .
C44 C 0.9985(4) 0.5594(5) 0.05430(18) 0.153(2) Uani 1 1 d . U . . .
C45 C 0.9451(4) 0.5346(5) 0.0586(2) 0.159(2) Uani 1 1 d . U . . .
H45 H 0.9339 0.5219 0.0768 0.190 Uiso 1 1 calc R U . . .
C46 C 0.9072(4) 0.5280(5) 0.03648(19) 0.161(3) Uani 1 1 d . U . . .
H46 H 0.8708 0.5084 0.0390 0.194 Uiso 1 1 calc R U . . .
C47 C 0.9228(4) 0.5505(4) 0.01000(18) 0.153(2) Uani 1 1 d . U . . .
C48 C 0.9773(4) 0.5712(5) 0.00754(19) 0.160(3) Uani 1 1 d . U . . .
H48 H 0.9893 0.5832 -0.0106 0.193 Uiso 1 1 calc R U . . .
C50 C 0.8819(4) 0.5468(5) -0.01514(18) 0.161(3) Uani 1 1 d . U . . .
H501 H 0.8642 0.5860 -0.0189 0.194 Uiso 1 1 calc R U . . .
H502 H 0.9039 0.5341 -0.0320 0.194 Uiso 1 1 calc R U . . .
C51 C 0.4773(6) 0.6719(6) 0.0506(3) 0.210(4) Uani 1 1 d . U . . .
H51A H 0.4654 0.6588 0.0319 0.315 Uiso 1 1 calc R U . . .
H51B H 0.4431 0.6873 0.0607 0.315 Uiso 1 1 calc R U . . .
H51C H 0.4938 0.6384 0.0610 0.315 Uiso 1 1 calc R U . . .
C52 C 0.5242(6) 0.7215(6) 0.0479(3) 0.196(3) Uani 1 1 d . U . . .
C53 C 0.5483(6) 0.7332(6) 0.0226(3) 0.199(3) Uani 1 1 d . U . . .
H53 H 0.5365 0.7107 0.0068 0.239 Uiso 1 1 calc R U . . .
C54 C 0.5902(6) 0.7776(6) 0.0194(3) 0.197(3) Uani 1 1 d . U . . .
C55 C 0.6057(6) 0.8067(6) 0.0416(3) 0.190(3) Uani 1 1 d . U . . .
H55 H 0.6337 0.8375 0.0394 0.228 Uiso 1 1 calc R U . . .
C56 C 0.5857(5) 0.7968(6) 0.0666(3) 0.189(3) Uani 1 1 d . U . . .
C57 C 0.6082(6) 0.8340(6) 0.0924(3) 0.207(4) Uani 1 1 d . U . . .
H57A H 0.6511 0.8349 0.0924 0.311 Uiso 1 1 calc R U . . .
H57B H 0.5943 0.8158 0.1098 0.311 Uiso 1 1 calc R U . . .
H57C H 0.5931 0.8746 0.0911 0.311 Uiso 1 1 calc R U . . .
C58 C 0.5403(6) 0.7512(6) 0.0707(3) 0.187(3) Uani 1 1 d . U . . .
C59 C 0.5188(4) 0.6908(6) 0.1133(3) 0.171(3) Uani 1 1 d . U . . .
H59 H 0.5410 0.6602 0.1047 0.205 Uiso 1 1 calc R U . . .
C60 C 0.5161(5) 0.7448(7) 0.0986(3) 0.183(3) Uani 1 1 d . U . . .
C61 C 0.4857(5) 0.7906(7) 0.1124(3) 0.198(3) Uani 1 1 d . U . . .
H61 H 0.4821 0.8287 0.1042 0.238 Uiso 1 1 calc R U . . .
C62 C 0.4621(6) 0.7790(8) 0.1374(3) 0.199(3) Uani 1 1 d . U . . .
H62 H 0.4426 0.8104 0.1469 0.238 Uiso 1 1 calc R U . . .
C63 C 0.4639(5) 0.7265(8) 0.1500(3) 0.191(3) Uani 1 1 d . U . . .
C74 C 0.4679(10) 0.3754(6) 0.2076(3) 0.302(5) Uani 1 1 d DG U . . .
C75 C 0.4309(6) 0.3288(10) 0.2006(3) 0.336(5) Uani 1 1 d DG U . . .
C77 C 0.4518(9) 0.2710(8) 0.2009(3) 0.349(6) Uani 1 1 d G U . . .
H77 H 0.4265 0.2391 0.1961 0.419 Uiso 1 1 calc R U . . .
C78 C 0.5097(11) 0.2598(6) 0.2082(4) 0.359(6) Uani 1 1 d G U . . .
C79 C 0.5467(6) 0.3063(11) 0.2153(4) 0.348(6) Uani 1 1 d G U . . .
H79 H 0.5862 0.2987 0.2203 0.418 Uiso 1 1 calc R U . . .
C80 C 0.5258(8) 0.3642(8) 0.2149(3) 0.331(5) Uani 1 1 d G U . . .
C76 C 0.3762(8) 0.3349(13) 0.1845(4) 0.341(7) Uani 1 1 d D U . . .
H76A H 0.3578 0.3730 0.1888 0.511 Uiso 1 1 d R U . . .
H76B H 0.3494 0.3026 0.1895 0.511 Uiso 1 1 d R U . . .
H76C H 0.3849 0.3329 0.1644 0.511 Uiso 1 1 d R U . . .
C81 C 0.5632(12) 0.4126(12) 0.2244(5) 0.335(7) Uani 1 1 d . U . . .
H81A H 0.5996 0.4127 0.2136 0.502 Uiso 1 1 calc R U . . .
H81B H 0.5723 0.4072 0.2443 0.502 Uiso 1 1 calc R U . . .
H81C H 0.5427 0.4503 0.2218 0.502 Uiso 1 1 calc R U . . .
C82 C 0.5991(8) 0.7590(6) -0.0299(3) 0.235(4) Uani 1 1 d D U . . .
H821 H 0.5564 0.7633 -0.0331 0.282 Uiso 1 1 calc R U . . .
H822 H 0.6085 0.7164 -0.0280 0.282 Uiso 1 1 calc R U . . .
C83 C 0.6335(9) 0.7865(7) -0.0538(2) 0.252(4) Uani 1 1 d D U . . .
H831 H 0.6740 0.7960 -0.0478 0.302 Uiso 1 1 calc R U . . .
H832 H 0.6351 0.7593 -0.0700 0.302 Uiso 1 1 calc R U . . .
C84 C 0.6093(8) 0.8494(8) -0.0915(3) 0.306(5) Uani 1 1 d D U . . .
H84A H 0.6512 0.8543 -0.0962 0.367 Uiso 1 1 calc R U . . .
H84B H 0.5935 0.8154 -0.1021 0.367 Uiso 1 1 calc R U . . .
C85 C 0.5760(8) 0.9041(7) -0.0979(4) 0.333(6) Uani 1 1 d D U . . .
H85A H 0.5781 0.9132 -0.1181 0.399 Uiso 1 1 calc R U . . .
H85B H 0.5922 0.9381 -0.0873 0.399 Uiso 1 1 calc R U . . .
C86 C 0.5145(8) 0.8926(11) -0.0894(4) 0.351(6) Uani 1 1 d D U . . .
H86A H 0.4936 0.9301 -0.0854 0.421 Uiso 1 1 calc R U . . .
H86B H 0.5129 0.8671 -0.0726 0.421 Uiso 1 1 calc R U . . .
C87 C 0.4881(8) 0.8618(12) -0.1142(6) 0.370(7) Uani 1 1 d D U . . .
H87A H 0.4935 0.8184 -0.1129 0.444 Uiso 1 1 calc R U . . .
H87B H 0.5057 0.8761 -0.1319 0.444 Uiso 1 1 calc R U . . .
C88 C 0.4242(8) 0.8781(11) -0.1124(4) 0.385(7) Uani 1 1 d D U . . .
H88A H 0.4089 0.8721 -0.0933 0.461 Uiso 1 1 calc R U . . .
H88B H 0.4179 0.9199 -0.1180 0.461 Uiso 1 1 calc R U . . .
C89 C 0.3960(10) 0.8364(11) -0.1328(4) 0.397(7) Uani 1 1 d D U . . .
H89A H 0.4136 0.7964 -0.1315 0.476 Uiso 1 1 calc R U . . .
H89B H 0.3534 0.8333 -0.1293 0.476 Uiso 1 1 calc R U . . .
C90 C 0.3760(9) 0.8235(13) -0.1808(4) 0.407(8) Uani 1 1 d D U . . .
H90A H 0.3790 0.7815 -0.1751 0.488 Uiso 1 1 calc R U . . .
H90B H 0.3341 0.8345 -0.1823 0.488 Uiso 1 1 calc R U . . .
C91 C 0.4073(13) 0.8342(12) -0.2078(4) 0.401(9) Uani 1 1 d D U . . .
H91A H 0.3866 0.8149 -0.2235 0.481 Uiso 1 1 calc R U . . .
H91B H 0.4107 0.8772 -0.2116 0.481 Uiso 1 1 calc R U . . .
P1 P 0.54643(19) 0.7500 0.2500 0.1784(15) Uani 1 2 d S TU P . .
F1 F 0.4968(3) 0.8000(4) 0.25177(16) 0.214(2) Uani 1 1 d . U . . .
F2 F 0.5454(3) 0.7534(3) 0.21672(12) 0.200(2) Uani 1 1 d . U . . .
F3 F 0.5946(3) 0.7983(3) 0.25013(11) 0.193(2) Uani 1 1 d . U . . .
P2 P 0.5000 0.5000 0.0000 0.262(3) Uani 1 2 d S U P . .
F4 F 0.4509(4) 0.4963(5) 0.02303(15) 0.272(3) Uani 1 1 d . U . . .
F5 F 0.5496(4) 0.4839(6) 0.02095(16) 0.271(3) Uani 1 1 d . U . . .
F6 F 0.5134(5) 0.5661(8) 0.0084(2) 0.304(4) Uani 1 1 d . U . . .
P4 P 0.2282(4) 0.6146(8) 0.1964(2) 0.496(7) Uani 1 1 d . U . . .
F7 F 0.2470(7) 0.6266(15) 0.2250(3) 0.513(7) Uani 1 1 d . U . . .
F8 F 0.2785(7) 0.6524(15) 0.1796(3) 0.518(8) Uani 1 1 d . U . . .
F9 F 0.1674(7) 0.6052(14) 0.2093(4) 0.509(7) Uani 1 1 d . U . . .
F10 F 0.2727(7) 0.5612(17) 0.2103(4) 0.522(7) Uani 1 1 d . U . . .
F11 F 0.1840(7) 0.6567(15) 0.1766(4) 0.517(7) Uani 1 1 d . U . . .
F12 F 0.2188(7) 0.5892(14) 0.1680(4) 0.509(7) Uani 1 1 d . U . . .
C92 C 0.6682(7) 0.5911(6) 0.0042(3) 0.289(5) Uani 1 1 d G U . . .
H92 H 0.6503 0.5627 -0.0077 0.346 Uiso 1 1 calc R U . . .
C93 C 0.7152(7) 0.6244(7) -0.0054(3) 0.285(5) Uani 1 1 d G U . . .
H93 H 0.7295 0.6188 -0.0238 0.342 Uiso 1 1 calc R U . . .
C94 C 0.7414(5) 0.6660(6) 0.0121(3) 0.289(5) Uani 1 1 d G U . . .
H94 H 0.7736 0.6888 0.0055 0.347 Uiso 1 1 calc R U . . .
C95 C 0.7205(6) 0.6741(6) 0.0391(3) 0.280(5) Uani 1 1 d G U . . .
H95 H 0.7384 0.7025 0.0510 0.336 Uiso 1 1 calc R U . . .
C96 C 0.6735(7) 0.6408(7) 0.0487(3) 0.281(5) Uani 1 1 d G U . . .
H96 H 0.6592 0.6463 0.0672 0.337 Uiso 1 1 calc R U . . .
C97 C 0.6473(5) 0.5992(6) 0.0313(3) 0.285(5) Uani 1 1 d G U . . .
H97 H 0.6151 0.5764 0.0378 0.342 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N8 1.902(5) . ?
Ru1 N2 1.974(7) . ?
Ru1 N7 2.016(11) . ?
Ru1 N1 2.059(7) . ?
Ru1 N3 2.079(8) . ?
Ru1 N9 2.121(8) . ?
O1 C28 1.370(12) . ?
O1 C32 1.395(14) . ?
O2 C4 1.402(10) 5_665 ?
O2 C50 1.435(11) . ?
O3 C91 1.494(10) 5_665 ?
O3 C78 1.62(3) . ?
O4 C54 1.359(16) . ?
O4 C82 1.438(16) . ?
O5 C83 1.453(16) . ?
O5 C84 1.493(9) . ?
O6 C89 1.482(10) . ?
O6 C90 1.505(10) . ?
N1 C9 1.308(13) . ?
N1 C13 1.382(12) . ?
N2 C18 1.344(11) . ?
N2 C14 1.362(10) . ?
N3 C23 1.376(11) . ?
N3 C19 1.380(13) . ?
N4 C38 1.330(13) . ?
N4 C36 1.401(14) . ?
N5 C40 1.332(11) . ?
N5 C39 1.369(11) . ?
N6 C48 1.360(11) . ?
N6 C44 1.370(12) . ?
N7 C59 1.332(14) . ?
N7 C63 1.439(16) . ?
N8 C64 1.3900 . ?
N8 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 C63 1.512(17) . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.454(12) . ?
N9 C69 1.3900 . ?
N9 C73 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 C74 1.538(9) . ?
C73 H73 0.9500 . ?
C1 C2 1.524(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C8 1.366(15) . ?
C2 C3 1.379(13) . ?
C3 C4 1.415(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.316(14) . ?
C4 O2 1.402(10) 5_665 ?
C5 C6 1.373(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.447(16) . ?
C6 C8 1.452(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.510(13) . ?
C9 C10 1.401(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.353(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(14) . ?
C12 C13 1.375(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.520(13) . ?
C14 C15 1.348(13) . ?
C15 C16 1.344(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.467(11) . ?
C19 C20 1.363(13) . ?
C20 C21 1.454(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.358(14) . ?
C21 C24 1.484(15) . ?
C22 C23 1.376(14) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.357(18) . ?
C24 C30 1.365(16) . ?
C25 C27 1.383(17) . ?
C25 C26 1.467(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.407(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.339(16) . ?
C29 C30 1.417(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.532(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.538(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.325(16) . ?
C33 C34 1.350(16) . ?
C34 C35 1.393(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(16) . ?
C35 H35 0.9500 . ?
C36 C39 1.463(14) . ?
C38 H38 0.9500 . ?
C39 C43 1.421(14) . ?
C40 C41 1.377(13) . ?
C40 C44 1.502(12) . ?
C41 C42 1.416(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(14) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.357(13) . ?
C45 C46 1.373(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.410(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.333(13) . ?
C47 C50 1.524(11) . ?
C48 H48 0.9500 . ?
C50 H501 0.9900 . ?
C50 H502 0.9900 . ?
C51 C52 1.555(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C58 1.331(18) . ?
C52 C53 1.355(19) . ?
C53 C54 1.394(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.299(17) . ?
C55 C56 1.300(17) . ?
C55 H55 0.9500 . ?
C56 C58 1.473(17) . ?
C56 C57 1.580(18) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.450(17) . ?
C59 C60 1.411(18) . ?
C59 H59 0.9500 . ?
C60 C61 1.409(18) . ?
C61 C62 1.340(19) . ?
C61 H61 0.9500 . ?
C62 C63 1.329(18) . ?
C62 H62 0.9500 . ?
C74 C75 1.3900 . ?
C74 C80 1.3900 . ?
C75 C77 1.3900 . ?
C75 C76 1.473(10) . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 C81 1.46(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.519(17) . ?
C82 H821 0.9900 . ?
C82 H822 0.9900 . ?
C83 H831 0.9900 . ?
C83 H832 0.9900 . ?
C84 C85 1.483(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.485(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.501(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.506(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.500(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.494(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 O3 1.494(10) 5_665 ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
P1 F3 1.550(7) . ?
P1 F3 1.550(7) 6_576 ?
P1 F2 1.593(6) . ?
P1 F2 1.593(6) 6_576 ?
P1 F1 1.601(8) 6_576 ?
P1 F1 1.601(8) . ?
P2 F5 1.555(9) 5_665 ?
P2 F5 1.555(9) . ?
P2 F4 1.574(8) . ?
P2 F4 1.574(8) 5_665 ?
P2 F6 1.576(17) . ?
P2 F6 1.576(17) 5_665 ?
P4 F7 1.459(15) . ?
P4 F12 1.488(16) . ?
P4 F9 1.53(2) . ?
P4 F8 1.64(3) . ?
P4 F11 1.68(3) . ?
P4 F10 1.71(3) . ?
F7 F10 1.74(4) . ?
F11 F12 1.77(4) . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Ru1 N2 177.9(3) . . ?
N8 Ru1 N7 82.8(4) . . ?
N2 Ru1 N7 96.5(3) . . ?
N8 Ru1 N1 97.2(3) . . ?
N2 Ru1 N1 80.8(3) . . ?
N7 Ru1 N1 89.3(3) . . ?
N8 Ru1 N3 104.0(3) . . ?
N2 Ru1 N3 78.0(3) . . ?
N7 Ru1 N3 94.3(3) . . ?
N1 Ru1 N3 158.8(3) . . ?
N8 Ru1 N9 78.3(4) . . ?
N2 Ru1 N9 102.3(4) . . ?
N7 Ru1 N9 161.1(4) . . ?
N1 Ru1 N9 92.9(3) . . ?
N3 Ru1 N9 90.4(3) . . ?
C28 O1 C32 119.9(10) . . ?
C4 O2 C50 116.8(7) 5_665 . ?
C91 O3 C78 132(2) 5_665 . ?
C54 O4 C82 118.3(12) . . ?
C83 O5 C84 106.4(9) . . ?
C89 O6 C90 104.3(9) . . ?
C9 N1 C13 118.1(8) . . ?
C9 N1 Ru1 128.7(7) . . ?
C13 N1 Ru1 113.1(6) . . ?
C18 N2 C14 121.8(8) . . ?
C18 N2 Ru1 119.3(5) . . ?
C14 N2 Ru1 118.7(6) . . ?
C23 N3 C19 117.0(8) . . ?
C23 N3 Ru1 127.4(7) . . ?
C19 N3 Ru1 115.4(5) . . ?
C38 N4 C36 114.4(10) . . ?
C40 N5 C39 117.9(8) . . ?
C48 N6 C44 115.1(8) . . ?
C59 N7 C63 112.2(12) . . ?
C59 N7 Ru1 131.9(8) . . ?
C63 N7 Ru1 115.2(9) . . ?
C64 N8 C68 120.0 . . ?
C64 N8 Ru1 116.7(5) . . ?
C68 N8 Ru1 123.0(5) . . ?
N8 C64 C65 120.0 . . ?
N8 C64 C63 116.3(9) . . ?
C65 C64 C63 123.5(9) . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 N8 120.0 . . ?
C67 C68 C69 129.6(7) . . ?
N8 C68 C69 110.4(7) . . ?
C69 N9 C73 120.0 . . ?
C69 N9 Ru1 112.3(6) . . ?
C73 N9 Ru1 127.7(6) . . ?
C70 C69 N9 120.0 . . ?
C70 C69 C68 124.1(7) . . ?
N9 C69 C68 115.9(7) . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 C74 126.1(10) . . ?
C73 C72 C74 113.2(10) . . ?
C72 C73 N9 120.0 . . ?
C72 C73 H73 120.0 . . ?
N9 C73 H73 120.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C2 C3 120.8(10) . . ?
C8 C2 C1 117.8(9) . . ?
C3 C2 C1 121.4(11) . . ?
C2 C3 C4 117.8(10) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 O2 116.1(9) . 5_665 ?
C5 C4 C3 122.3(9) . . ?
O2 C4 C3 121.6(9) 5_665 . ?
C4 C5 C6 121.8(10) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 123.1(11) . . ?
C5 C6 C8 117.3(11) . . ?
C7 C6 C8 119.4(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 C6 119.8(9) . . ?
C2 C8 C11 121.1(10) . . ?
C6 C8 C11 119.0(10) . . ?
N1 C9 C10 123.2(10) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C11 C10 C9 118.6(10) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 119.7(8) . . ?
C10 C11 C8 121.3(10) . . ?
C12 C11 C8 119.0(10) . . ?
C13 C12 C11 117.5(9) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 N1 122.2(9) . . ?
C12 C13 C14 122.3(9) . . ?
N1 C13 C14 115.2(7) . . ?
C15 C14 N2 118.7(8) . . ?
C15 C14 C13 129.3(8) . . ?
N2 C14 C13 111.9(8) . . ?
C16 C15 C14 121.8(8) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.5(9) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 118.2(9) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
N2 C18 C17 119.9(7) . . ?
N2 C18 C19 114.5(8) . . ?
C17 C18 C19 125.6(9) . . ?
C20 C19 N3 123.1(8) . . ?
C20 C19 C18 124.7(9) . . ?
N3 C19 C18 112.2(8) . . ?
C19 C20 C21 120.2(9) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 114.2(9) . . ?
C22 C21 C24 124.4(9) . . ?
C20 C21 C24 121.4(10) . . ?
C21 C22 C23 124.9(10) . . ?
C21 C22 H22 117.6 . . ?
C23 C22 H22 117.6 . . ?
N3 C23 C22 120.5(10) . . ?
N3 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C30 118.1(12) . . ?
C25 C24 C21 123.5(13) . . ?
C30 C24 C21 118.4(12) . . ?
C24 C25 C27 122.6(15) . . ?
C24 C25 C26 119.7(13) . . ?
C27 C25 C26 117.7(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 119.3(13) . . ?
C25 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 O1 117.9(13) . . ?
C29 C28 C27 118.2(11) . . ?
O1 C28 C27 123.9(12) . . ?
C28 C29 C30 121.5(13) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C24 C30 C29 120.2(12) . . ?
C24 C30 C31 122.2(11) . . ?
C29 C30 C31 117.3(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 113.1(10) . . ?
O1 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
O1 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C38 C33 C34 116.7(11) . . ?
C38 C33 C32 121.4(11) . . ?
C34 C33 C32 121.9(13) . . ?
C33 C34 C35 122.9(13) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C36 C35 C34 115.5(11) . . ?
C36 C35 H35 122.2 . . ?
C34 C35 H35 122.2 . . ?
C35 C36 N4 123.1(10) . . ?
C35 C36 C39 123.0(10) . . ?
N4 C36 C39 113.9(11) . . ?
C33 C38 N4 127.4(11) . . ?
C33 C38 H38 116.3 . . ?
N4 C38 H38 116.3 . . ?
N5 C39 C43 121.8(9) . . ?
N5 C39 C36 114.1(9) . . ?
C43 C39 C36 124.1(9) . . ?
N5 C40 C41 123.8(8) . . ?
N5 C40 C44 113.5(8) . . ?
C41 C40 C44 122.7(9) . . ?
C40 C41 C42 119.5(9) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 117.8(9) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C42 C43 C39 119.0(9) . . ?
C42 C43 H43 120.5 . . ?
C39 C43 H43 120.5 . . ?
C45 C44 N6 122.6(8) . . ?
C45 C44 C40 123.5(9) . . ?
N6 C44 C40 113.9(8) . . ?
C44 C45 C46 119.5(9) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 119.6(9) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 116.1(8) . . ?
C48 C47 C50 121.4(9) . . ?
C46 C47 C50 122.3(8) . . ?
C47 C48 N6 126.6(9) . . ?
C47 C48 H48 116.7 . . ?
N6 C48 H48 116.7 . . ?
O2 C50 C47 107.2(7) . . ?
O2 C50 H501 110.3 . . ?
C47 C50 H501 110.3 . . ?
O2 C50 H502 110.3 . . ?
C47 C50 H502 110.3 . . ?
H501 C50 H502 108.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C58 C52 C53 121.4(14) . . ?
C58 C52 C51 119.0(14) . . ?
C53 C52 C51 119.6(14) . . ?
C52 C53 C54 121.2(15) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 O4 118.3(15) . . ?
C55 C54 C53 117.5(16) . . ?
O4 C54 C53 124.2(15) . . ?
C54 C55 C56 124.6(15) . . ?
C54 C55 H55 117.7 . . ?
C56 C55 H55 117.7 . . ?
C55 C56 C58 119.4(13) . . ?
C55 C56 C57 120.8(13) . . ?
C58 C56 C57 119.8(13) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C58 C60 126.6(13) . . ?
C52 C58 C56 115.9(14) . . ?
C60 C58 C56 117.4(12) . . ?
N7 C59 C60 128.4(12) . . ?
N7 C59 H59 115.8 . . ?
C60 C59 H59 115.8 . . ?
C61 C60 C59 115.0(14) . . ?
C61 C60 C58 123.0(15) . . ?
C59 C60 C58 122.0(12) . . ?
C62 C61 C60 118.3(16) . . ?
C62 C61 H61 120.8 . . ?
C60 C61 H61 120.8 . . ?
C63 C62 C61 124.4(15) . . ?
C63 C62 H62 117.8 . . ?
C61 C62 H62 117.8 . . ?
C62 C63 N7 121.7(14) . . ?
C62 C63 C64 129.6(13) . . ?
N7 C63 C64 108.7(13) . . ?
C75 C74 C80 120.0 . . ?
C75 C74 C72 119.9(17) . . ?
C80 C74 C72 120.0(17) . . ?
C74 C75 C77 120.0 . . ?
C74 C75 C76 125(2) . . ?
C77 C75 C76 113(2) . . ?
C78 C77 C75 120.0 . . ?
C78 C77 H77 120.0 . . ?
C75 C77 H77 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 O3 122.3(19) . . ?
C77 C78 O3 117.0(19) . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C74 120.0 . . ?
C79 C80 C81 120(2) . . ?
C74 C80 C81 120(2) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.4 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O4 C82 C83 105.4(11) . . ?
O4 C82 H821 110.7 . . ?
C83 C82 H821 110.7 . . ?
O4 C82 H822 110.7 . . ?
C83 C82 H822 110.7 . . ?
H821 C82 H822 108.8 . . ?
O5 C83 C82 104.7(12) . . ?
O5 C83 H831 110.8 . . ?
C82 C83 H831 110.8 . . ?
O5 C83 H832 110.8 . . ?
C82 C83 H832 110.8 . . ?
H831 C83 H832 108.9 . . ?
C85 C84 O5 105.0(8) . . ?
C85 C84 H84A 110.7 . . ?
O5 C84 H84A 110.7 . . ?
C85 C84 H84B 110.7 . . ?
O5 C84 H84B 110.7 . . ?
H84A C84 H84B 108.8 . . ?
C84 C85 C86 106.4(9) . . ?
C84 C85 H85A 110.5 . . ?
C86 C85 H85A 110.5 . . ?
C84 C85 H85B 110.5 . . ?
C86 C85 H85B 110.5 . . ?
H85A C85 H85B 108.6 . . ?
C85 C86 C87 104.1(9) . . ?
C85 C86 H86A 110.9 . . ?
C87 C86 H86A 110.9 . . ?
C85 C86 H86B 110.9 . . ?
C87 C86 H86B 110.9 . . ?
H86A C86 H86B 108.9 . . ?
C86 C87 C88 103.3(9) . . ?
C86 C87 H87A 111.1 . . ?
C88 C87 H87A 111.1 . . ?
C86 C87 H87B 111.1 . . ?
C88 C87 H87B 111.1 . . ?
H87A C87 H87B 109.1 . . ?
C89 C88 C87 103.1(9) . . ?
C89 C88 H88A 111.2 . . ?
C87 C88 H88A 111.2 . . ?
C89 C88 H88B 111.2 . . ?
C87 C88 H88B 111.2 . . ?
H88A C88 H88B 109.1 . . ?
O6 C89 C88 104.3(9) . . ?
O6 C89 H89A 110.9 . . ?
C88 C89 H89A 110.9 . . ?
O6 C89 H89B 110.9 . . ?
C88 C89 H89B 110.9 . . ?
H89A C89 H89B 108.9 . . ?
C91 C90 O6 103.2(9) . . ?
C91 C90 H90A 111.1 . . ?
O6 C90 H90A 111.1 . . ?
C91 C90 H90B 111.1 . . ?
O6 C90 H90B 111.1 . . ?
H90A C90 H90B 109.1 . . ?
O3 C91 C90 104.0(9) 5_665 . ?
O3 C91 H91A 111.0 5_665 . ?
C90 C91 H91A 111.0 . . ?
O3 C91 H91B 111.0 5_665 . ?
C90 C91 H91B 111.0 . . ?
H91A C91 H91B 109.0 . . ?
F3 P1 F3 89.6(6) . 6_576 ?
F3 P1 F2 88.9(3) . . ?
F3 P1 F2 92.3(4) 6_576 . ?
F3 P1 F2 92.3(4) . 6_576 ?
F3 P1 F2 88.9(3) 6_576 6_576 ?
F2 P1 F2 178.3(6) . 6_576 ?
F3 P1 F1 177.2(3) . 6_576 ?
F3 P1 F1 90.3(4) 6_576 6_576 ?
F2 P1 F1 88.3(4) . 6_576 ?
F2 P1 F1 90.5(4) 6_576 6_576 ?
F3 P1 F1 90.3(4) . . ?
F3 P1 F1 177.2(3) 6_576 . ?
F2 P1 F1 90.5(4) . . ?
F2 P1 F1 88.3(4) 6_576 . ?
F1 P1 F1 89.9(6) 6_576 . ?
F5 P2 F5 180.0(9) 5_665 . ?
F5 P2 F4 86.8(5) 5_665 . ?
F5 P2 F4 93.2(5) . . ?
F5 P2 F4 93.2(5) 5_665 5_665 ?
F5 P2 F4 86.8(5) . 5_665 ?
F4 P2 F4 180.0 . 5_665 ?
F5 P2 F6 94.9(6) 5_665 . ?
F5 P2 F6 85.1(6) . . ?
F4 P2 F6 90.5(6) . . ?
F4 P2 F6 89.5(6) 5_665 . ?
F5 P2 F6 85.1(6) 5_665 5_665 ?
F5 P2 F6 94.9(6) . 5_665 ?
F4 P2 F6 89.5(6) . 5_665 ?
F4 P2 F6 90.5(6) 5_665 5_665 ?
F6 P2 F6 180.0 . 5_665 ?
F7 P4 F12 165.6(19) . . ?
F7 P4 F9 85.0(10) . . ?
F12 P4 F9 100.5(11) . . ?
F7 P4 F8 99.0(14) . . ?
F12 P4 F8 81.8(13) . . ?
F9 P4 F8 154.5(19) . . ?
F7 P4 F11 126.9(17) . . ?
F12 P4 F11 67.5(13) . . ?
F9 P4 F11 76.2(12) . . ?
F8 P4 F11 81.5(14) . . ?
F7 P4 F10 65.9(14) . . ?
F12 P4 F10 99.7(15) . . ?
F9 P4 F10 106.3(17) . . ?
F8 P4 F10 98.2(12) . . ?
F11 P4 F10 167.2(13) . . ?
P4 F7 F10 64.1(12) . . ?
P4 F10 F7 50.1(11) . . ?
P4 F11 F12 51.1(11) . . ?
P4 F12 F11 61.4(11) . . ?
C93 C92 C97 120.0 . . ?
C93 C92 H92 120.0 . . ?
C97 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C92 120.0 . . ?
C96 C97 H97 120.0 . . ?
C92 C97 H97 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C68 N8 C64 C65 0.0 . . . . ?
Ru1 N8 C64 C65 174.1(4) . . . . ?
C68 N8 C64 C63 -175.3(7) . . . . ?
Ru1 N8 C64 C63 -1.2(7) . . . . ?
N8 C64 C65 C66 0.0 . . . . ?
C63 C64 C65 C66 174.9(7) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 N8 0.0 . . . . ?
C66 C67 C68 C69 -177.1(7) . . . . ?
C64 N8 C68 C67 0.0 . . . . ?
Ru1 N8 C68 C67 -173.7(4) . . . . ?
C64 N8 C68 C69 177.6(6) . . . . ?
Ru1 N8 C68 C69 4.0(6) . . . . ?
C73 N9 C69 C70 0.0 . . . . ?
Ru1 N9 C69 C70 179.6(4) . . . . ?
C73 N9 C69 C68 -178.4(7) . . . . ?
Ru1 N9 C69 C68 1.2(6) . . . . ?
C67 C68 C69 C70 -4.0(8) . . . . ?
N8 C68 C69 C70 178.6(4) . . . . ?
C67 C68 C69 N9 174.3(4) . . . . ?
N8 C68 C69 N9 -3.1(7) . . . . ?
N9 C69 C70 C71 0.0 . . . . ?
C68 C69 C70 C71 178.2(8) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C70 C71 C72 C74 169.9(14) . . . . ?
C71 C72 C73 N9 0.0 . . . . ?
C74 C72 C73 N9 -171.2(12) . . . . ?
C69 N9 C73 C72 0.0 . . . . ?
Ru1 N9 C73 C72 -179.5(5) . . . . ?
C8 C2 C3 C4 -3.3(17) . . . . ?
C1 C2 C3 C4 175.5(10) . . . . ?
C2 C3 C4 C5 0.6(17) . . . . ?
C2 C3 C4 O2 -177.3(10) . . . 5_665 ?
O2 C4 C5 C6 -178.5(11) 5_665 . . . ?
C3 C4 C5 C6 3.4(19) . . . . ?
C4 C5 C6 C7 179.0(14) . . . . ?
C4 C5 C6 C8 -4(2) . . . . ?
C3 C2 C8 C6 2.2(19) . . . . ?
C1 C2 C8 C6 -176.7(12) . . . . ?
C3 C2 C8 C11 179.3(11) . . . . ?
C1 C2 C8 C11 0.4(17) . . . . ?
C5 C6 C8 C2 1.7(19) . . . . ?
C7 C6 C8 C2 178.3(14) . . . . ?
C5 C6 C8 C11 -175.5(12) . . . . ?
C7 C6 C8 C11 1(2) . . . . ?
C13 N1 C9 C10 -1.8(17) . . . . ?
Ru1 N1 C9 C10 173.4(8) . . . . ?
N1 C9 C10 C11 8.3(18) . . . . ?
C9 C10 C11 C12 -7.8(17) . . . . ?
C9 C10 C11 C8 173.3(11) . . . . ?
C2 C8 C11 C10 -75.0(16) . . . . ?
C6 C8 C11 C10 102.1(15) . . . . ?
C2 C8 C11 C12 106.0(14) . . . . ?
C6 C8 C11 C12 -76.9(15) . . . . ?
C10 C11 C12 C13 1.4(16) . . . . ?
C8 C11 C12 C13 -179.6(10) . . . . ?
C11 C12 C13 N1 5.2(15) . . . . ?
C11 C12 C13 C14 177.9(9) . . . . ?
C9 N1 C13 C12 -5.1(15) . . . . ?
Ru1 N1 C13 C12 179.0(8) . . . . ?
C9 N1 C13 C14 -178.2(9) . . . . ?
Ru1 N1 C13 C14 5.9(11) . . . . ?
C18 N2 C14 C15 1.0(15) . . . . ?
Ru1 N2 C14 C15 175.0(8) . . . . ?
C18 N2 C14 C13 -176.3(9) . . . . ?
Ru1 N2 C14 C13 -2.3(11) . . . . ?
C12 C13 C14 C15 7.3(17) . . . . ?
N1 C13 C14 C15 -179.5(11) . . . . ?
C12 C13 C14 N2 -175.7(9) . . . . ?
N1 C13 C14 N2 -2.5(12) . . . . ?
N2 C14 C15 C16 -1.8(17) . . . . ?
C13 C14 C15 C16 175.0(11) . . . . ?
C14 C15 C16 C17 3.0(18) . . . . ?
C15 C16 C17 C18 -3.3(17) . . . . ?
C14 N2 C18 C17 -1.5(15) . . . . ?
Ru1 N2 C18 C17 -175.5(8) . . . . ?
C14 N2 C18 C19 -178.7(9) . . . . ?
Ru1 N2 C18 C19 7.3(12) . . . . ?
C16 C17 C18 N2 2.6(16) . . . . ?
C16 C17 C18 C19 179.5(10) . . . . ?
C23 N3 C19 C20 0.0(16) . . . . ?
Ru1 N3 C19 C20 -174.9(9) . . . . ?
C23 N3 C19 C18 -178.2(10) . . . . ?
Ru1 N3 C19 C18 6.8(12) . . . . ?
N2 C18 C19 C20 172.8(11) . . . . ?
C17 C18 C19 C20 -4.2(18) . . . . ?
N2 C18 C19 N3 -9.0(13) . . . . ?
C17 C18 C19 N3 174.0(11) . . . . ?
N3 C19 C20 C21 2.9(17) . . . . ?
C18 C19 C20 C21 -179.0(10) . . . . ?
C19 C20 C21 C22 -5.4(17) . . . . ?
C19 C20 C21 C24 177.2(12) . . . . ?
C20 C21 C22 C23 5.4(19) . . . . ?
C24 C21 C22 C23 -177.3(12) . . . . ?
C19 N3 C23 C22 -0.3(17) . . . . ?
Ru1 N3 C23 C22 174.0(9) . . . . ?
C21 C22 C23 N3 -3(2) . . . . ?
C22 C21 C24 C25 -59.5(19) . . . . ?
C20 C21 C24 C25 117.6(14) . . . . ?
C22 C21 C24 C30 120.0(14) . . . . ?
C20 C21 C24 C30 -62.9(15) . . . . ?
C30 C24 C25 C27 1(2) . . . . ?
C21 C24 C25 C27 -179.6(12) . . . . ?
C30 C24 C25 C26 -178.1(13) . . . . ?
C21 C24 C25 C26 1(2) . . . . ?
C24 C25 C27 C28 -2(2) . . . . ?
C26 C25 C27 C28 177.6(13) . . . . ?
C32 O1 C28 C29 163.2(10) . . . . ?
C32 O1 C28 C27 -19.3(16) . . . . ?
C25 C27 C28 C29 -0.3(18) . . . . ?
C25 C27 C28 O1 -177.7(11) . . . . ?
O1 C28 C29 C30 -179.8(9) . . . . ?
C27 C28 C29 C30 2.6(16) . . . . ?
C25 C24 C30 C29 1.4(16) . . . . ?
C21 C24 C30 C29 -178.1(9) . . . . ?
C25 C24 C30 C31 174.9(11) . . . . ?
C21 C24 C30 C31 -4.5(15) . . . . ?
C28 C29 C30 C24 -3.2(16) . . . . ?
C28 C29 C30 C31 -177.1(10) . . . . ?
C28 O1 C32 C33 -75.0(14) . . . . ?
O1 C32 C33 C38 -179.1(11) . . . . ?
O1 C32 C33 C34 -0.8(17) . . . . ?
C38 C33 C34 C35 -2.9(19) . . . . ?
C32 C33 C34 C35 178.7(11) . . . . ?
C33 C34 C35 C36 1.3(18) . . . . ?
C34 C35 C36 N4 0.9(17) . . . . ?
C34 C35 C36 C39 -179.5(10) . . . . ?
C38 N4 C36 C35 -1.4(15) . . . . ?
C38 N4 C36 C39 179.0(9) . . . . ?
C34 C33 C38 N4 2.5(19) . . . . ?
C32 C33 C38 N4 -179.2(10) . . . . ?
C36 N4 C38 C33 -0.4(17) . . . . ?
C40 N5 C39 C43 -4.8(15) . . . . ?
C40 N5 C39 C36 174.1(10) . . . . ?
C35 C36 C39 N5 23.6(16) . . . . ?
N4 C36 C39 N5 -156.7(9) . . . . ?
C35 C36 C39 C43 -157.6(11) . . . . ?
N4 C36 C39 C43 22.1(15) . . . . ?
C39 N5 C40 C41 6.0(16) . . . . ?
C39 N5 C40 C44 -174.6(9) . . . . ?
N5 C40 C41 C42 -3.9(16) . . . . ?
C44 C40 C41 C42 176.9(9) . . . . ?
C40 C41 C42 C43 0.3(15) . . . . ?
C41 C42 C43 C39 0.7(15) . . . . ?
N5 C39 C43 C42 1.5(15) . . . . ?
C36 C39 C43 C42 -177.2(10) . . . . ?
C48 N6 C44 C45 4.4(15) . . . . ?
C48 N6 C44 C40 -176.4(9) . . . . ?
N5 C40 C44 C45 -7.4(15) . . . . ?
C41 C40 C44 C45 171.9(10) . . . . ?
N5 C40 C44 N6 173.5(9) . . . . ?
C41 C40 C44 N6 -7.2(15) . . . . ?
N6 C44 C45 C46 -2.1(16) . . . . ?
C40 C44 C45 C46 178.8(10) . . . . ?
C44 C45 C46 C47 -4.1(15) . . . . ?
C45 C46 C47 C48 7.5(15) . . . . ?
C45 C46 C47 C50 -177.6(9) . . . . ?
C46 C47 C48 N6 -5.3(17) . . . . ?
C50 C47 C48 N6 179.7(10) . . . . ?
C44 N6 C48 C47 -0.5(17) . . . . ?
C4 O2 C50 C47 -178.4(8) 5_665 . . . ?
C48 C47 C50 O2 159.1(10) . . . . ?
C46 C47 C50 O2 -15.6(13) . . . . ?
C58 C52 C53 C54 -1(2) . . . . ?
C51 C52 C53 C54 179.6(12) . . . . ?
C82 O4 C54 C55 -179.4(13) . . . . ?
C82 O4 C54 C53 2(2) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C52 C53 C54 O4 179.1(13) . . . . ?
O4 C54 C55 C56 -177.2(12) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C54 C55 C56 C58 -3(2) . . . . ?
C54 C55 C56 C57 178.9(13) . . . . ?
C53 C52 C58 C60 177.0(13) . . . . ?
C51 C52 C58 C60 -4(2) . . . . ?
C53 C52 C58 C56 0(2) . . . . ?
C51 C52 C58 C56 179.0(11) . . . . ?
C55 C56 C58 C52 2.2(19) . . . . ?
C57 C56 C58 C52 -179.4(12) . . . . ?
C55 C56 C58 C60 -175.4(12) . . . . ?
C57 C56 C58 C60 3.0(17) . . . . ?
C63 N7 C59 C60 -2.7(14) . . . . ?
Ru1 N7 C59 C60 167.3(8) . . . . ?
N7 C59 C60 C61 3.3(16) . . . . ?
N7 C59 C60 C58 -173.7(10) . . . . ?
C52 C58 C60 C61 -115.8(16) . . . . ?
C56 C58 C60 C61 61.5(16) . . . . ?
C52 C58 C60 C59 60.9(18) . . . . ?
C56 C58 C60 C59 -121.7(12) . . . . ?
C59 C60 C61 C62 -0.9(16) . . . . ?
C58 C60 C61 C62 176.1(11) . . . . ?
C60 C61 C62 C63 -2(2) . . . . ?
C61 C62 C63 N7 3(2) . . . . ?
C61 C62 C63 C64 -174.2(10) . . . . ?
C59 N7 C63 C62 -0.3(15) . . . . ?
Ru1 N7 C63 C62 -172.1(10) . . . . ?
C59 N7 C63 C64 177.0(7) . . . . ?
Ru1 N7 C63 C64 5.3(9) . . . . ?
N8 C64 C63 C62 174.3(11) . . . . ?
C65 C64 C63 C62 -0.8(15) . . . . ?
N8 C64 C63 N7 -2.7(9) . . . . ?
C65 C64 C63 N7 -177.8(5) . . . . ?
C71 C72 C74 C75 78.6(13) . . . . ?
C73 C72 C74 C75 -110.8(10) . . . . ?
C71 C72 C74 C80 -98.8(13) . . . . ?
C73 C72 C74 C80 71.7(11) . . . . ?
C80 C74 C75 C77 0.0 . . . . ?
C72 C74 C75 C77 -177.5(14) . . . . ?
C80 C74 C75 C76 -160.3(17) . . . . ?
C72 C74 C75 C76 22.3(18) . . . . ?
C74 C75 C77 C78 0.0 . . . . ?
C76 C75 C77 C78 162.5(15) . . . . ?
C75 C77 C78 C79 0.0 . . . . ?
C75 C77 C78 O3 -170.4(17) . . . . ?
C91 O3 C78 C79 7(3) 5_665 . . . ?
C91 O3 C78 C77 177.6(16) 5_665 . . . ?
C77 C78 C79 C80 0.0 . . . . ?
O3 C78 C79 C80 169.9(17) . . . . ?
C78 C79 C80 C74 0.0 . . . . ?
C78 C79 C80 C81 175.1(18) . . . . ?
C75 C74 C80 C79 0.0 . . . . ?
C72 C74 C80 C79 177.5(15) . . . . ?
C75 C74 C80 C81 -175.1(18) . . . . ?
C72 C74 C80 C81 2.4(18) . . . . ?
C54 O4 C82 C83 176.7(11) . . . . ?
C84 O5 C83 C82 -147.9(14) . . . . ?
O4 C82 C83 O5 -80.3(14) . . . . ?
C83 O5 C84 C85 179.8(14) . . . . ?
O5 C84 C85 C86 -58.9(17) . . . . ?
C84 C85 C86 C87 -85(2) . . . . ?
C85 C86 C87 C88 -151.8(19) . . . . ?
C86 C87 C88 C89 -167.2(18) . . . . ?
C90 O6 C89 C88 -176.4(16) . . . . ?
C87 C88 C89 O6 -79(3) . . . . ?
C89 O6 C90 C91 -157(2) . . . . ?
O6 C90 C91 O3 69(3) . . . 5_665 ?
F12 P4 F7 F10 -3(7) . . . . ?
F9 P4 F7 F10 110.4(18) . . . . ?
F8 P4 F7 F10 -95.0(15) . . . . ?
F11 P4 F7 F10 179.0(19) . . . . ?
F12 P4 F10 F7 179.3(18) . . . . ?
F9 P4 F10 F7 -76.6(15) . . . . ?
F8 P4 F10 F7 96.2(15) . . . . ?
F11 P4 F10 F7 -176(7) . . . . ?
F7 P4 F11 F12 180(2) . . . . ?
F9 P4 F11 F12 -107.8(17) . . . . ?
F8 P4 F11 F12 84.6(14) . . . . ?
F10 P4 F11 F12 -5(7) . . . . ?
F7 P4 F12 F11 -178(7) . . . . ?
F9 P4 F12 F11 70.2(17) . . . . ?
F8 P4 F12 F11 -84.1(16) . . . . ?
F10 P4 F12 F11 178.9(16) . . . . ?
C97 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C92 0.0 . . . . ?
C93 C92 C97 C96 0.0 . . . . ?

_refine_diff_density_max         1.190
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.071


####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1437407'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;
# SG0510

# start Validation Reply Form
_vrf_CHEMW03_1a                  
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to handle disordered solvent, but the
sum and moiety formulae, formular weight, F(000), density and mu all
include the total estimated solvent content of the crystal.
See _refine_special_details
;
_vrf_PLAT934_1a                  
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: Here Iobs > Icalc.  In view of the disorder and use of SQUEEZE,
it was felt preferable not to omit such reflections.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H90 N6 O8 Ru 2+, 2(F6 P 1-), 5(C2 H3 N)'
_chemical_formula_sum            'C90 H102 F12 N10 O8 P2 Ru'
_chemical_formula_weight         1883.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.3614(3)
_cell_length_b                   15.5902(3)
_cell_length_c                   30.5936(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4504(9)
_cell_angle_gamma                90.00
_cell_volume                     9682.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    257183
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.276
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
Solvent used: MeCN / diethyl ether
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 0.755(1)
Frames collected: 1102
Seconds exposure per frame: 42
Degrees rotation per frame: 0.7
Crystal-Detector distance (mm): 45.7
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_diffrn_reflns_number            141740
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17083
_reflns_number_gt                9660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014 and PLATON (Spek, 2015)'

_refine_special_details          
; 
The asymmetric unit contains one cation, two highly disordered anions 
distributed over three partially occupied sites, and an estimated four 
MeCN molecules.  The disorder of the solvent molecules could not be 
modelled adequately, so the contribution of the solvent molecule to the 
intensity data was removed by using the SQUEEZE routine of the PLATON 
program.  Omission of the solvent molecule leaves two main cavities of 
842 Å³ per unit cell.  The number of electrons contributing to each void 
in the structure was calculated by the SQUEEZE routine to be approximately 
213 e.  This corresponds with 10 MeCN molecules per cavity (220 e) or 5 per 
asymmetric unit.  Therefore, it is estimated that there are in reality five 
MeCN molecules per asymmetric unit and this was used in the subsequent 
calculation of the empirical formula, formula weight, density, linear 
absorption coefficient and F(000).

In the cation, significant disorder is present in one of the alkyl ether 
chains and one of the immediately adjacent dimethylphenyl rings.  Two 
positions were defined for the relevant atoms, starting with all atoms of 
the disordered dimethylphenyl ring and proceeding along the alkyl ether 
chain up to the ether O-atom, O(4), adjacent to the dimethylphenyl ring at 
the other end of the chain.  Refinement of a common site occupation factor 
led to a value of 0.612(7) for the major conformation.  Similarity restraints 
were applied to the chemically equivalent bond lengths and angles involving 
all disordered atoms.  In addition, the C-C and C-O bond lengths were 
restrained to the usually observed values for these bonds in similar 
chemical environments and the atoms of each conformation of the 
dimethylphenyl ring were restrained to be coplanar.  Neighbouring atoms 
within and between each disordered conformation were restrained to have 
similar atomic displacement parameters.  Anti-bumping restraints were also 
used to avoid short intramolecular H...H contacts in the disordered region.

The two PF₆⁻ anions in the asymmetric unit are highly disordered and 
statistically distributed over three partially occupied sites.  The site 
occupation factors of these sites were refined while restraining their sum 
to 2.0.  This yielded occupation factors of 0.698(3), 0.496(2) and 0.806(3) 
for the three sites.  Within each site for the PF₆⁻ anions, the positions 
of the P- and F-atoms were further split as a result of disorder.  Two 
positions were defined for the P- and F-atoms at each of the PF₆⁻ sites 
and each atom was assigned a site occupation factor equal to one half of 
the overall occupation factor of that particular PF₆⁻ site.  The P-F 
and F...F distances within each symmetry-independent site for the anions 
were restrained, so as to maintain octahedral geometry and uniform P-F bond 
lengths, while neighbouring atoms within and between each disordered 
orientation were restrained to have similar atomic displacement parameters. 
Additional disorder may be present within the sites of each anion, but 
no attempts were made to model such disorder further.
;

# SQUEEZE RESULTS (Version =  11015)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.250 0.332 0.250 843 213 ' '
2 0.250 -0.095 0.750 842 213 ' '
3 0.804 0.074 0.758 27 5 ' '
4 0.920 0.062 0.804 7 1 ' '
5 0.304 0.426 0.258 27 5 ' '
6 0.420 0.438 0.304 7 1 ' '
7 0.696 0.574 0.742 28 5 ' '
8 0.580 0.562 0.696 7 1 ' '
9 0.196 0.926 0.242 28 5 ' '
10 0.080 0.938 0.196 7 1 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 1.647
-1 0 1 1.161
1 0 1 1.247
-1 1 1 1.748
0 1 1 1.467
1 1 1 1.806
0 0 2 1.335
0 1 2 1.868
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Further details included in the .fab section right at the end of this CIF
and in _refine_special_details above.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1678P)²+25.3300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17083
_refine_ls_number_parameters     1455
_refine_ls_number_restraints     4603
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1001
_refine_ls_wR_factor_ref         0.3174
_refine_ls_wR_factor_gt          0.2714
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.24399(3) 0.25562(4) 0.46755(2) 0.0460(2) Uani 1 1 d . . . . .
O4 O 0.6487(3) 0.5503(4) 0.44700(19) 0.0751(17) Uani 1 1 d D . . . .
O5 O -0.1590(2) 0.4785(4) 0.55344(18) 0.0671(15) Uani 1 1 d . . . . .
O6 O -0.1840(3) 0.3000(4) 0.5717(2) 0.0863(19) Uani 1 1 d . . . . .
O7 O -0.0269(4) -0.0913(5) 0.6857(2) 0.097(2) Uani 1 1 d . . . . .
O8 O 0.0873(3) -0.1694(4) 0.6539(2) 0.0877(19) Uani 1 1 d . . . . .
N1 N 0.3119(3) 0.1792(4) 0.4387(2) 0.0515(15) Uani 1 1 d . . . . .
N2 N 0.3064(3) 0.2289(4) 0.51867(19) 0.0493(15) Uani 1 1 d . . . . .
N3 N 0.1996(3) 0.3194(4) 0.51733(17) 0.0449(14) Uani 1 1 d . . . . .
N4 N 0.1737(3) 0.1600(4) 0.47334(19) 0.0510(15) Uani 1 1 d . . . . .
N5 N 0.1814(3) 0.2819(4) 0.41622(18) 0.0487(14) Uani 1 1 d . . . . .
N6 N 0.2900(3) 0.3587(4) 0.43939(19) 0.0502(15) Uani 1 1 d . . . . .
C1 C 0.3130(4) 0.1575(5) 0.3969(2) 0.0531(18) Uani 1 1 d . . . . .
H1 H 0.2756 0.1715 0.3778 0.064 Uiso 1 1 calc R U . . .
C2 C 0.3646(4) 0.1160(5) 0.3791(3) 0.0565(19) Uani 1 1 d D . . . .
C3 C 0.4184(4) 0.0938(5) 0.4082(3) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.4553 0.0655 0.3977 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4180(4) 0.1124(5) 0.4515(3) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.4542 0.0959 0.4711 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3651(3) 0.1555(5) 0.4671(2) 0.0505(18) Uani 1 1 d . . . . .
C6 C 0.3608(3) 0.1812(5) 0.5127(3) 0.0546(19) Uani 1 1 d . . . . .
C7 C 0.4043(4) 0.1622(5) 0.5483(3) 0.066(2) Uani 1 1 d . . . . .
H7 H 0.4423 0.1284 0.5445 0.079 Uiso 1 1 calc R U . . .
C8 C 0.3924(4) 0.1924(6) 0.5894(3) 0.078(3) Uani 1 1 d . . . . .
H8 H 0.4232 0.1811 0.6137 0.093 Uiso 1 1 calc R U . . .
C9 C 0.3361(4) 0.2389(5) 0.5955(3) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.3269 0.2583 0.6239 0.080 Uiso 1 1 calc R U . . .
C10 C 0.2935(3) 0.2563(5) 0.5593(2) 0.0542(19) Uani 1 1 d . . . . .
C11 C 0.2303(3) 0.3036(5) 0.5588(2) 0.0520(18) Uani 1 1 d . . . . .
C12 C 0.2007(4) 0.3263(5) 0.5960(3) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.2227 0.3163 0.6241 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1399(4) 0.3630(5) 0.5925(2) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.1185 0.3765 0.6181 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1084(3) 0.3811(5) 0.5506(2) 0.0523(18) Uani 1 1 d . . . . .
C15 C 0.1425(3) 0.3587(5) 0.5149(2) 0.0501(18) Uani 1 1 d . . . . .
H15 H 0.1232 0.3729 0.4866 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1688(3) 0.1033(5) 0.5058(2) 0.0544(19) Uani 1 1 d . . . . .
H16 H 0.2027 0.1030 0.5290 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1181(4) 0.0453(5) 0.5078(3) 0.063(2) Uani 1 1 d . . . . .
C18 C 0.0721(4) 0.0428(5) 0.4725(3) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.0392 -0.0006 0.4708 0.076 Uiso 1 1 calc R U . . .
C19 C 0.0733(4) 0.1016(6) 0.4401(3) 0.065(2) Uani 1 1 d . . . . .
H19 H 0.0399 0.1014 0.4166 0.078 Uiso 1 1 calc R U . . .
C20 C 0.1241(3) 0.1632(5) 0.4410(2) 0.0524(18) Uani 1 1 d . . . . .
C21 C 0.1271(3) 0.2330(5) 0.4090(2) 0.0518(18) Uani 1 1 d . . . . .
C22 C 0.0810(4) 0.2523(5) 0.3748(3) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.0418 0.2194 0.3701 0.075 Uiso 1 1 calc R U . . .
C23 C 0.0929(4) 0.3200(6) 0.3474(3) 0.074(2) Uani 1 1 d . . . . .
H23 H 0.0616 0.3338 0.3238 0.088 Uiso 1 1 calc R U . . .
C24 C 0.1498(4) 0.3678(6) 0.3541(3) 0.066(2) Uani 1 1 d . . . . .
H24 H 0.1588 0.4135 0.3349 0.079 Uiso 1 1 calc R U . . .
C25 C 0.1940(3) 0.3473(5) 0.3898(2) 0.0515(18) Uani 1 1 d . . . . .
C26 C 0.2573(3) 0.3886(5) 0.4018(2) 0.0528(18) Uani 1 1 d . . . . .
C27 C 0.2848(4) 0.4497(5) 0.3768(2) 0.061(2) Uani 1 1 d . . . . .
H27 H 0.2605 0.4717 0.3515 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3476(4) 0.4794(5) 0.3880(3) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.3667 0.5211 0.3703 0.078 Uiso 1 1 calc R U . . .
C29 C 0.3831(4) 0.4483(5) 0.4254(3) 0.058(2) Uani 1 1 d . . . . .
C30 C 0.3508(3) 0.3893(5) 0.4509(2) 0.0514(18) Uani 1 1 d . . . . .
H30 H 0.3729 0.3700 0.4775 0.062 Uiso 1 1 calc R U . . .
C31A C 0.3625(7) 0.0959(9) 0.3311(3) 0.064(3) Uani 0.391(8) 1 d D U P A 1
C32A C 0.3713(6) 0.0105(9) 0.3175(3) 0.069(3) Uani 0.391(8) 1 d D U P A 1
C33A C 0.3792(8) -0.0028(10) 0.2732(4) 0.071(3) Uani 0.391(8) 1 d D U P A 1
H331 H 0.3852 -0.0599 0.2633 0.085 Uiso 0.391(8) 1 calc R U P A 1
C34A C 0.3788(9) 0.0613(9) 0.2439(3) 0.071(3) Uani 0.391(8) 1 d D U P A 1
C35A C 0.3702(8) 0.1449(9) 0.2570(3) 0.070(3) Uani 0.391(8) 1 d D U P A 1
H351 H 0.3700 0.1898 0.2360 0.084 Uiso 0.391(8) 1 calc R U P A 1
C36A C 0.3618(7) 0.1645(8) 0.3008(4) 0.066(2) Uani 0.391(8) 1 d D U P A 1
C37A C 0.3726(10) -0.0646(9) 0.3470(4) 0.071(4) Uani 0.391(8) 1 d D U P A 1
H371 H 0.4168 -0.0710 0.3618 0.106 Uiso 0.391(8) 1 calc R U P A 1
H372 H 0.3612 -0.1164 0.3299 0.106 Uiso 0.391(8) 1 calc R U P A 1
H373 H 0.3406 -0.0564 0.3690 0.106 Uiso 0.391(8) 1 calc R U P A 1
C38A C 0.3531(10) 0.2557(8) 0.3124(4) 0.066(3) Uani 0.391(8) 1 d D U P A 1
H381 H 0.3102 0.2758 0.2998 0.099 Uiso 0.391(8) 1 calc R U P A 1
H382 H 0.3881 0.2900 0.3007 0.099 Uiso 0.391(8) 1 calc R U P A 1
H383 H 0.3554 0.2616 0.3444 0.099 Uiso 0.391(8) 1 calc R U P A 1
O1A O 0.3905(9) 0.0366(9) 0.2013(3) 0.076(3) Uani 0.391(8) 1 d D U P A 1
C39A C 0.3868(10) 0.0990(11) 0.1664(4) 0.082(3) Uani 0.391(8) 1 d D U P A 1
H391 H 0.3558 0.1450 0.1735 0.098 Uiso 0.391(8) 1 calc R U P A 1
H392 H 0.3689 0.0710 0.1390 0.098 Uiso 0.391(8) 1 calc R U P A 1
C40A C 0.4531(11) 0.1388(13) 0.1589(5) 0.085(3) Uani 0.391(8) 1 d D U P A 1
H401 H 0.4877 0.0942 0.1606 0.102 Uiso 0.391(8) 1 calc R U P A 1
H402 H 0.4515 0.1655 0.1295 0.102 Uiso 0.391(8) 1 calc R U P A 1
O2A O 0.4676(9) 0.2025(15) 0.1920(7) 0.088(3) Uani 0.391(8) 1 d D U P A 1
C41A C 0.5330(9) 0.2341(16) 0.1874(7) 0.092(3) Uani 0.391(8) 1 d D U P A 1
H411 H 0.5383 0.2476 0.1563 0.111 Uiso 0.391(8) 1 calc R U P A 1
H412 H 0.5658 0.1899 0.1971 0.111 Uiso 0.391(8) 1 calc R U P A 1
C42A C 0.5439(13) 0.3143(14) 0.2151(7) 0.102(3) Uani 0.391(8) 1 d D U P A 1
H421 H 0.5885 0.3369 0.2112 0.123 Uiso 0.391(8) 1 calc R U P A 1
H422 H 0.5116 0.3584 0.2044 0.123 Uiso 0.391(8) 1 calc R U P A 1
C43A C 0.5375(13) 0.2998(13) 0.2636(7) 0.111(4) Uani 0.391(8) 1 d D U P A 1
H431 H 0.5670 0.2526 0.2743 0.133 Uiso 0.391(8) 1 calc R U P A 1
H432 H 0.4916 0.2832 0.2683 0.133 Uiso 0.391(8) 1 calc R U P A 1
C44A C 0.5555(10) 0.3817(16) 0.2890(8) 0.116(4) Uani 0.391(8) 1 d D U P A 1
H441 H 0.5278 0.4299 0.2772 0.139 Uiso 0.391(8) 1 calc R U P A 1
H442 H 0.5479 0.3740 0.3203 0.139 Uiso 0.391(8) 1 calc R U P A 1
C45A C 0.6279(9) 0.4012(16) 0.2842(7) 0.116(4) Uani 0.391(8) 1 d D U P A 1
H451 H 0.6555 0.3526 0.2956 0.140 Uiso 0.391(8) 1 calc R U P A 1
H452 H 0.6353 0.4093 0.2529 0.140 Uiso 0.391(8) 1 calc R U P A 1
C46A C 0.6467(13) 0.4821(14) 0.3098(6) 0.114(4) Uani 0.391(8) 1 d D U P A 1
H461 H 0.6888 0.5054 0.3006 0.137 Uiso 0.391(8) 1 calc R U P A 1
H462 H 0.6121 0.5264 0.3046 0.137 Uiso 0.391(8) 1 calc R U P A 1
O3A O 0.6535(11) 0.4582(13) 0.3553(5) 0.097(3) Uani 0.391(8) 1 d D U P A 1
C47A C 0.7015(17) 0.513(2) 0.3780(6) 0.092(3) Uani 0.391(8) 1 d D U P A 1
H471 H 0.6924 0.5735 0.3698 0.110 Uiso 0.391(8) 1 calc R U P A 1
H472 H 0.7460 0.4981 0.3695 0.110 Uiso 0.391(8) 1 calc R U P A 1
C48A C 0.6988(6) 0.5019(13) 0.4271(6) 0.086(4) Uani 0.391(8) 1 d D U P A 1
H481 H 0.6920 0.4404 0.4332 0.103 Uiso 0.391(8) 1 calc R U P A 1
H482 H 0.7421 0.5183 0.4416 0.103 Uiso 0.391(8) 1 calc R U P A 1
C31B C 0.3645(4) 0.0986(7) 0.3311(3) 0.063(2) Uani 0.609(8) 1 d D U P A 2
C32B C 0.3539(4) 0.0137(7) 0.3165(3) 0.068(2) Uani 0.609(8) 1 d D U P A 2
C33B C 0.3493(5) 0.0002(8) 0.2713(3) 0.070(3) Uani 0.609(8) 1 d D U P A 2
H332 H 0.3422 -0.0566 0.2606 0.084 Uiso 0.609(8) 1 calc R U P A 2
C34B C 0.3545(6) 0.0640(8) 0.2422(3) 0.072(2) Uani 0.609(8) 1 d D U P A 2
C35B C 0.3649(5) 0.1472(7) 0.2565(3) 0.071(2) Uani 0.609(8) 1 d D U P A 2
H352 H 0.3685 0.1918 0.2356 0.085 Uiso 0.609(8) 1 calc R U P A 2
C36B C 0.3700(5) 0.1667(6) 0.3012(3) 0.067(2) Uani 0.609(8) 1 d D U P A 2
C37B C 0.3476(7) -0.0607(8) 0.3459(4) 0.077(3) Uani 0.609(8) 1 d D U P A 2
H374 H 0.3913 -0.0776 0.3586 0.116 Uiso 0.609(8) 1 calc R U P A 2
H375 H 0.3273 -0.1087 0.3292 0.116 Uiso 0.609(8) 1 calc R U P A 2
H376 H 0.3199 -0.0449 0.3695 0.116 Uiso 0.609(8) 1 calc R U P A 2
C38B C 0.3815(7) 0.2572(7) 0.3144(4) 0.071(3) Uani 0.609(8) 1 d D U P A 2
H384 H 0.3454 0.2769 0.3313 0.107 Uiso 0.609(8) 1 calc R U P A 2
H385 H 0.3833 0.2929 0.2881 0.107 Uiso 0.609(8) 1 calc R U P A 2
H386 H 0.4232 0.2618 0.3324 0.107 Uiso 0.609(8) 1 calc R U P A 2
O1B O 0.3511(6) 0.0384(6) 0.1984(2) 0.078(2) Uani 0.609(8) 1 d D U P A 2
C39B C 0.3590(7) 0.1003(8) 0.1643(3) 0.080(3) Uani 0.609(8) 1 d D U P A 2
H393 H 0.3387 0.1552 0.1724 0.095 Uiso 0.609(8) 1 calc R U P A 2
H394 H 0.3352 0.0799 0.1368 0.095 Uiso 0.609(8) 1 calc R U P A 2
C40B C 0.4305(7) 0.1164(9) 0.1560(5) 0.085(3) Uani 0.609(8) 1 d D U P A 2
H403 H 0.4570 0.0644 0.1633 0.102 Uiso 0.609(8) 1 calc R U P A 2
H404 H 0.4340 0.1300 0.1246 0.102 Uiso 0.609(8) 1 calc R U P A 2
O2B O 0.4545(6) 0.1866(9) 0.1826(4) 0.086(2) Uani 0.609(8) 1 d D U P A 2
C41B C 0.5193(6) 0.2080(10) 0.1707(5) 0.089(3) Uani 0.609(8) 1 d D U P A 2
H413 H 0.5194 0.2121 0.1385 0.107 Uiso 0.609(8) 1 calc R U P A 2
H414 H 0.5508 0.1626 0.1810 0.107 Uiso 0.609(8) 1 calc R U P A 2
C42B C 0.5401(8) 0.2930(10) 0.1915(4) 0.094(3) Uani 0.609(8) 1 d D U P A 2
H423 H 0.5817 0.3114 0.1797 0.113 Uiso 0.609(8) 1 calc R U P A 2
H424 H 0.5061 0.3365 0.1828 0.113 Uiso 0.609(8) 1 calc R U P A 2
C43B C 0.5499(10) 0.2905(11) 0.2410(5) 0.099(3) Uani 0.609(8) 1 d D U P A 2
H433 H 0.5757 0.2390 0.2504 0.119 Uiso 0.609(8) 1 calc R U P A 2
H434 H 0.5066 0.2870 0.2536 0.119 Uiso 0.609(8) 1 calc R U P A 2
C44B C 0.5862(10) 0.3711(11) 0.2578(4) 0.112(3) Uani 0.609(8) 1 d D U P A 2
H443 H 0.6275 0.3780 0.2431 0.134 Uiso 0.609(8) 1 calc R U P A 2
H444 H 0.5584 0.4223 0.2514 0.134 Uiso 0.609(8) 1 calc R U P A 2
C45B C 0.6017(9) 0.3618(12) 0.3071(4) 0.114(3) Uani 0.609(8) 1 d D U P A 2
H453 H 0.5615 0.3724 0.3226 0.137 Uiso 0.609(8) 1 calc R U P A 2
H454 H 0.6173 0.3029 0.3142 0.137 Uiso 0.609(8) 1 calc R U P A 2
C46B C 0.6548(9) 0.4265(13) 0.3220(4) 0.109(3) Uani 0.609(8) 1 d D U P A 2
H463 H 0.6974 0.4104 0.3107 0.130 Uiso 0.609(8) 1 calc R U P A 2
H464 H 0.6425 0.4845 0.3110 0.130 Uiso 0.609(8) 1 calc R U P A 2
O3B O 0.6597(7) 0.4252(9) 0.3689(4) 0.099(3) Uani 0.609(8) 1 d D U P A 2
C47B C 0.7031(11) 0.4914(14) 0.3857(4) 0.093(3) Uani 0.609(8) 1 d D U P A 2
H473 H 0.6893 0.5472 0.3725 0.112 Uiso 0.609(8) 1 calc R U P A 2
H474 H 0.7485 0.4793 0.3779 0.112 Uiso 0.609(8) 1 calc R U P A 2
C48B C 0.7017(5) 0.4961(10) 0.4353(4) 0.085(3) Uani 0.609(8) 1 d D U P A 2
H483 H 0.6959 0.4377 0.4471 0.102 Uiso 0.609(8) 1 calc R U P A 2
H484 H 0.7441 0.5191 0.4483 0.102 Uiso 0.609(8) 1 calc R U P A 2
C49 C 0.5850(4) 0.5194(6) 0.4439(3) 0.061(2) Uani 1 1 d . . . . .
C50 C 0.5372(4) 0.5796(6) 0.4480(3) 0.068(2) Uani 1 1 d . . . . .
H50 H 0.5496 0.6375 0.4537 0.081 Uiso 1 1 calc R U . . .
C51 C 0.4709(4) 0.5580(6) 0.4441(3) 0.064(2) Uani 1 1 d . . . . .
C52 C 0.4531(4) 0.4725(5) 0.4361(2) 0.0543(19) Uani 1 1 d . . . . .
C53 C 0.5017(4) 0.4105(5) 0.4336(3) 0.060(2) Uani 1 1 d . . . . .
C54 C 0.5679(4) 0.4339(5) 0.4372(3) 0.065(2) Uani 1 1 d . . . . .
H54 H 0.6011 0.3916 0.4351 0.078 Uiso 1 1 calc R U . . .
C55 C 0.4210(4) 0.6278(6) 0.4485(3) 0.079(3) Uani 1 1 d . . . . .
H551 H 0.4424 0.6776 0.4630 0.119 Uiso 1 1 calc R U . . .
H552 H 0.3860 0.6069 0.4660 0.119 Uiso 1 1 calc R U . . .
H553 H 0.4020 0.6444 0.4193 0.119 Uiso 1 1 calc R U . . .
C56 C 0.4873(4) 0.3154(5) 0.4250(4) 0.083(3) Uani 1 1 d . . . . .
H561 H 0.4779 0.2873 0.4525 0.125 Uiso 1 1 calc R U . . .
H562 H 0.5257 0.2883 0.4133 0.125 Uiso 1 1 calc R U . . .
H563 H 0.4491 0.3097 0.4036 0.125 Uiso 1 1 calc R U . . .
C57 C 0.0380(4) 0.4116(5) 0.5463(2) 0.0545(19) Uani 1 1 d . . . . .
C58 C 0.0190(4) 0.4872(5) 0.5685(2) 0.059(2) Uani 1 1 d . . . . .
C59 C -0.0469(4) 0.5077(5) 0.5685(2) 0.0561(19) Uani 1 1 d . . . . .
H59 H -0.0597 0.5585 0.5827 0.067 Uiso 1 1 calc R U . . .
C60 C -0.0942(4) 0.4554(5) 0.5481(3) 0.060(2) Uani 1 1 d . . . . .
C61 C -0.0765(4) 0.3828(5) 0.5249(3) 0.062(2) Uani 1 1 d . . . . .
H61 H -0.1093 0.3476 0.5103 0.074 Uiso 1 1 calc R U . . .
C62 C -0.0101(4) 0.3627(5) 0.5235(2) 0.0562(19) Uani 1 1 d . . . . .
C63 C 0.0694(4) 0.5470(5) 0.5912(3) 0.075(2) Uani 1 1 d . . . . .
H631 H 0.0514 0.6053 0.5915 0.113 Uiso 1 1 calc R U . . .
H632 H 0.1095 0.5469 0.5753 0.113 Uiso 1 1 calc R U . . .
H633 H 0.0801 0.5276 0.6214 0.113 Uiso 1 1 calc R U . . .
C64 C 0.0033(4) 0.2821(6) 0.4967(3) 0.077(3) Uani 1 1 d . . . . .
H641 H 0.0118 0.2988 0.4668 0.115 Uiso 1 1 calc R U . . .
H642 H -0.0352 0.2442 0.4957 0.115 Uiso 1 1 calc R U . . .
H643 H 0.0418 0.2519 0.5104 0.115 Uiso 1 1 calc R U . . .
C65 C -0.2120(4) 0.4282(7) 0.5322(3) 0.084(3) Uani 1 1 d . . . . .
H651 H -0.1967 0.4028 0.5051 0.100 Uiso 1 1 calc R U . . .
H652 H -0.2493 0.4669 0.5234 0.100 Uiso 1 1 calc R U . . .
C66 C -0.2360(4) 0.3585(7) 0.5597(4) 0.093(3) Uani 1 1 d . . . . .
H661 H -0.2528 0.3832 0.5865 0.112 Uiso 1 1 calc R U . . .
H662 H -0.2726 0.3277 0.5434 0.112 Uiso 1 1 calc R U . . .
C67 C -0.2088(5) 0.2262(7) 0.5923(4) 0.098(4) Uani 1 1 d . . . . .
H671 H -0.2341 0.1899 0.5704 0.118 Uiso 1 1 calc R U . . .
H672 H -0.2383 0.2435 0.6150 0.118 Uiso 1 1 calc R U . . .
C68 C -0.1504(6) 0.1773(7) 0.6129(4) 0.106(4) Uani 1 1 d . . . . .
H681 H -0.1295 0.2105 0.6378 0.128 Uiso 1 1 calc R U . . .
H682 H -0.1174 0.1695 0.5911 0.128 Uiso 1 1 calc R U . . .
C69 C -0.1716(6) 0.0895(7) 0.6291(4) 0.111(4) Uani 1 1 d . . . . .
H691 H -0.2111 0.0969 0.6457 0.133 Uiso 1 1 calc R U . . .
H692 H -0.1842 0.0526 0.6035 0.133 Uiso 1 1 calc R U . . .
C70 C -0.1188(6) 0.0447(8) 0.6580(4) 0.108(4) Uani 1 1 d . . . . .
H701 H -0.1084 0.0798 0.6846 0.130 Uiso 1 1 calc R U . . .
H702 H -0.0784 0.0407 0.6422 0.130 Uiso 1 1 calc R U . . .
C71 C -0.1385(6) -0.0445(7) 0.6717(5) 0.117(4) Uani 1 1 d . . . . .
H711 H -0.1812 -0.0408 0.6850 0.140 Uiso 1 1 calc R U . . .
H712 H -0.1452 -0.0807 0.6451 0.140 Uiso 1 1 calc R U . . .
C72 C -0.0901(7) -0.0876(8) 0.7032(4) 0.111(4) Uani 1 1 d . . . . .
H721 H -0.0865 -0.0557 0.7313 0.133 Uiso 1 1 calc R U . . .
H722 H -0.1053 -0.1465 0.7091 0.133 Uiso 1 1 calc R U . . .
C73 C 0.0177(6) -0.1419(8) 0.7131(3) 0.105(4) Uani 1 1 d . . . . .
H731 H 0.0030 -0.2025 0.7124 0.126 Uiso 1 1 calc R U . . .
H732 H 0.0186 -0.1212 0.7437 0.126 Uiso 1 1 calc R U . . .
C74 C 0.0839(6) -0.1360(8) 0.6974(3) 0.106(4) Uani 1 1 d . . . . .
H741 H 0.0978 -0.0752 0.6978 0.127 Uiso 1 1 calc R U . . .
H742 H 0.1152 -0.1680 0.7178 0.127 Uiso 1 1 calc R U . . .
C75 C 0.0954(4) -0.1131(6) 0.6200(3) 0.071(2) Uani 1 1 d . . . . .
C76 C 0.1197(4) -0.1479(6) 0.5826(4) 0.076(3) Uani 1 1 d . . . . .
H76 H 0.1300 -0.2073 0.5820 0.092 Uiso 1 1 calc R U . . .
C77 C 0.1292(4) -0.0978(6) 0.5463(3) 0.070(2) Uani 1 1 d . . . . .
C78 C 0.1119(4) -0.0108(5) 0.5469(3) 0.057(2) Uani 1 1 d . . . . .
C79 C 0.0857(4) 0.0249(6) 0.5835(3) 0.069(2) Uani 1 1 d . . . . .
C80 C 0.0776(4) -0.0268(6) 0.6196(3) 0.075(3) Uani 1 1 d . . . . .
H80 H 0.0595 -0.0029 0.6445 0.090 Uiso 1 1 calc R U . . .
C81 C 0.1573(5) -0.1363(6) 0.5067(4) 0.088(3) Uani 1 1 d . . . . .
H811 H 0.1600 -0.1987 0.5101 0.131 Uiso 1 1 calc R U . . .
H812 H 0.2015 -0.1130 0.5039 0.131 Uiso 1 1 calc R U . . .
H813 H 0.1288 -0.1222 0.4804 0.131 Uiso 1 1 calc R U . . .
C82 C 0.0641(5) 0.1169(6) 0.5849(3) 0.091(3) Uani 1 1 d . . . . .
H821 H 0.0442 0.1278 0.6125 0.136 Uiso 1 1 calc R U . . .
H822 H 0.0318 0.1284 0.5603 0.136 Uiso 1 1 calc R U . . .
H823 H 0.1024 0.1544 0.5830 0.136 Uiso 1 1 calc R U . . .
P1A P 0.6266(4) 0.1144(5) 0.4877(3) 0.136(2) Uani 0.351(3) 1 d D U P B 1
F1A F 0.5858(7) 0.1666(8) 0.4505(4) 0.144(3) Uani 0.351(3) 1 d D U P B 1
F2A F 0.6674(6) 0.0623(8) 0.5249(4) 0.131(3) Uani 0.351(3) 1 d D U P B 1
F3A F 0.6769(6) 0.0862(9) 0.4536(4) 0.145(3) Uani 0.351(3) 1 d D U P B 1
F4A F 0.5764(6) 0.1426(9) 0.5218(4) 0.140(3) Uani 0.351(3) 1 d D U P B 1
F5A F 0.6697(6) 0.1966(6) 0.4996(5) 0.140(3) Uani 0.351(3) 1 d D U P B 1
F6A F 0.5833(6) 0.0323(7) 0.4758(5) 0.139(3) Uani 0.351(3) 1 d D U P B 1
P1B P 0.6159(4) 0.1146(5) 0.4834(3) 0.136(2) Uani 0.351(3) 1 d D U P B 2
F1B F 0.5936(7) 0.1254(9) 0.4331(3) 0.143(3) Uani 0.351(3) 1 d D U P B 2
F2B F 0.6382(7) 0.1040(9) 0.5337(3) 0.140(3) Uani 0.351(3) 1 d D U P B 2
F3B F 0.6683(6) 0.0452(7) 0.4717(5) 0.143(3) Uani 0.351(3) 1 d D U P B 2
F4B F 0.5635(5) 0.1841(7) 0.4952(5) 0.124(3) Uani 0.351(3) 1 d D U P B 2
F5B F 0.6689(6) 0.1877(7) 0.4797(5) 0.143(3) Uani 0.351(3) 1 d D U P B 2
F6B F 0.5628(6) 0.0418(7) 0.4872(5) 0.139(3) Uani 0.351(3) 1 d D U P B 2
P2A P 0.6839(5) 0.3110(7) 0.7041(4) 0.098(2) Uani 0.237(2) 1 d D U P C 1
F7A F 0.7261(8) 0.3845(9) 0.6844(7) 0.104(3) Uani 0.237(2) 1 d D U P C 1
F8A F 0.6417(8) 0.2376(9) 0.7240(6) 0.101(3) Uani 0.237(2) 1 d D U P C 1
F9A F 0.6993(9) 0.3498(11) 0.7516(5) 0.101(3) Uani 0.237(2) 1 d D U P C 1
F10A F 0.6686(9) 0.2722(12) 0.6568(5) 0.104(4) Uani 0.237(2) 1 d D U P C 1
F11A F 0.7475(7) 0.2528(10) 0.7108(6) 0.103(3) Uani 0.237(2) 1 d D U P C 1
F12A F 0.6203(6) 0.3691(10) 0.6974(6) 0.103(3) Uani 0.237(2) 1 d D U P C 1
P2B P 0.6862(5) 0.3165(7) 0.7089(4) 0.098(2) Uani 0.237(2) 1 d D U P C 2
F7B F 0.7403(7) 0.3702(10) 0.6866(7) 0.104(3) Uani 0.237(2) 1 d D U P C 2
F8B F 0.6320(7) 0.2629(10) 0.7313(6) 0.101(3) Uani 0.237(2) 1 d D U P C 2
F9B F 0.7195(8) 0.3404(12) 0.7557(5) 0.098(4) Uani 0.237(2) 1 d D U P C 2
F10B F 0.6526(9) 0.2926(12) 0.6622(5) 0.103(3) Uani 0.237(2) 1 d D U P C 2
F11B F 0.7310(8) 0.2339(9) 0.7080(6) 0.102(3) Uani 0.237(2) 1 d D U P C 2
F12B F 0.6413(7) 0.3991(8) 0.7098(6) 0.100(3) Uani 0.237(2) 1 d D U P C 2
P3A P 0.2295(3) 0.3651(6) 0.7305(2) 0.1097(17) Uani 0.412(2) 1 d D U P D 1
F13A F 0.2935(5) 0.3376(9) 0.7080(4) 0.113(3) Uani 0.412(2) 1 d D U P D 1
F14A F 0.1655(5) 0.3927(9) 0.7530(3) 0.120(3) Uani 0.412(2) 1 d D U P D 1
F15A F 0.2155(5) 0.4371(7) 0.6947(3) 0.115(3) Uani 0.412(2) 1 d D U P D 1
F16A F 0.2434(5) 0.2930(7) 0.7664(3) 0.123(3) Uani 0.412(2) 1 d D U P D 1
F17A F 0.1874(6) 0.2995(7) 0.7005(3) 0.116(3) Uani 0.412(2) 1 d D U P D 1
F18A F 0.2716(6) 0.4308(7) 0.7604(4) 0.122(3) Uani 0.412(2) 1 d D U P D 1
P3B P 0.2320(3) 0.3598(6) 0.7311(2) 0.1092(17) Uani 0.412(2) 1 d D U P D 2
F13B F 0.2835(5) 0.3437(9) 0.6958(3) 0.111(3) Uani 0.412(2) 1 d D U P D 2
F14B F 0.1806(5) 0.3760(9) 0.7663(3) 0.122(3) Uani 0.412(2) 1 d D U P D 2
F15B F 0.1887(5) 0.4156(7) 0.6967(3) 0.112(3) Uani 0.412(2) 1 d D U P D 2
F16B F 0.2750(5) 0.3035(8) 0.7653(3) 0.120(3) Uani 0.412(2) 1 d D U P D 2
F17B F 0.1930(6) 0.2767(7) 0.7148(4) 0.124(3) Uani 0.412(2) 1 d D U P D 2
F18B F 0.2713(6) 0.4427(7) 0.7473(4) 0.122(3) Uani 0.412(2) 1 d D U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N2 1.982(6) . ?
Ru N5 1.986(6) . ?
Ru N1 2.073(6) . ?
Ru N6 2.081(6) . ?
Ru N3 2.083(6) . ?
Ru N4 2.084(6) . ?
O4 C49 1.379(9) . ?
O4 C48B 1.438(7) . ?
O4 C48A 1.440(5) . ?
O5 C60 1.391(9) . ?
O5 C65 1.446(10) . ?
O6 C66 1.422(11) . ?
O6 C67 1.424(12) . ?
O7 C73 1.425(13) . ?
O7 C72 1.433(13) . ?
O8 C75 1.379(10) . ?
O8 C74 1.438(12) . ?
N1 C1 1.326(9) . ?
N1 C5 1.385(9) . ?
N2 C6 1.357(9) . ?
N2 C10 1.358(9) . ?
N3 C15 1.311(8) . ?
N3 C11 1.391(8) . ?
N4 C16 1.338(9) . ?
N4 C20 1.359(9) . ?
N5 C25 1.337(9) . ?
N5 C21 1.349(9) . ?
N6 C30 1.347(8) . ?
N6 C26 1.366(9) . ?
C1 C2 1.381(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(11) . ?
C2 C31B 1.492(11) . ?
C2 C31A 1.498(11) . ?
C3 C4 1.354(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.460(10) . ?
C6 C7 1.382(10) . ?
C7 C8 1.382(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.483(10) . ?
C11 C12 1.374(10) . ?
C12 C13 1.362(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(10) . ?
C14 C57 1.507(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(11) . ?
C17 C78 1.495(11) . ?
C18 C19 1.352(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.410(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.467(10) . ?
C21 C22 1.383(10) . ?
C22 C23 1.379(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.461(10) . ?
C26 C27 1.368(10) . ?
C27 C28 1.379(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(10) . ?
C29 C52 1.488(10) . ?
C30 H30 0.9500 . ?
C31A C32A 1.410(11) . ?
C31A C36A 1.415(11) . ?
C32A C33A 1.395(12) . ?
C32A C37A 1.478(5) . ?
C33A C34A 1.342(13) . ?
C33A H331 0.9500 . ?
C34A C35A 1.379(12) . ?
C34A O1A 1.397(5) . ?
C35A C36A 1.399(11) . ?
C35A H351 0.9500 . ?
C36A C38A 1.479(5) . ?
C37A H371 0.9800 . ?
C37A H372 0.9800 . ?
C37A H373 0.9800 . ?
C38A H381 0.9800 . ?
C38A H382 0.9800 . ?
C38A H383 0.9800 . ?
O1A C39A 1.441(5) . ?
C39A C40A 1.519(5) . ?
C39A H391 0.9900 . ?
C39A H392 0.9900 . ?
C40A O2A 1.433(5) . ?
C40A H401 0.9900 . ?
C40A H402 0.9900 . ?
O2A C41A 1.436(5) . ?
C41A C42A 1.517(5) . ?
C41A H411 0.9900 . ?
C41A H412 0.9900 . ?
C42A C43A 1.516(5) . ?
C42A H421 0.9900 . ?
C42A H422 0.9900 . ?
C43A C44A 1.524(5) . ?
C43A H431 0.9900 . ?
C43A H432 0.9900 . ?
C44A C45A 1.523(5) . ?
C44A H441 0.9900 . ?
C44A H442 0.9900 . ?
C45A C46A 1.518(5) . ?
C45A H451 0.9900 . ?
C45A H452 0.9900 . ?
C46A O3A 1.437(5) . ?
C46A H461 0.9900 . ?
C46A H462 0.9900 . ?
O3A C47A 1.435(5) . ?
C47A C48A 1.519(5) . ?
C47A H471 0.9900 . ?
C47A H472 0.9900 . ?
C48A H481 0.9900 . ?
C48A H482 0.9900 . ?
C31B C32B 1.408(11) . ?
C31B C36B 1.414(11) . ?
C32B C33B 1.393(12) . ?
C32B C37B 1.480(6) . ?
C33B C34B 1.344(13) . ?
C33B H332 0.9500 . ?
C34B C35B 1.381(12) . ?
C34B O1B 1.395(6) . ?
C35B C36B 1.397(11) . ?
C35B H352 0.9500 . ?
C36B C38B 1.481(6) . ?
C37B H374 0.9800 . ?
C37B H375 0.9800 . ?
C37B H376 0.9800 . ?
C38B H384 0.9800 . ?
C38B H385 0.9800 . ?
C38B H386 0.9800 . ?
O1B C39B 1.441(7) . ?
C39B C40B 1.517(7) . ?
C39B H393 0.9900 . ?
C39B H394 0.9900 . ?
C40B O2B 1.429(7) . ?
C40B H403 0.9900 . ?
C40B H404 0.9900 . ?
O2B C41B 1.434(7) . ?
C41B C42B 1.515(7) . ?
C41B H413 0.9900 . ?
C41B H414 0.9900 . ?
C42B C43B 1.513(7) . ?
C42B H423 0.9900 . ?
C42B H424 0.9900 . ?
C43B C44B 1.527(7) . ?
C43B H433 0.9900 . ?
C43B H434 0.9900 . ?
C44B C45B 1.525(7) . ?
C44B H443 0.9900 . ?
C44B H444 0.9900 . ?
C45B C46B 1.522(7) . ?
C45B H453 0.9900 . ?
C45B H454 0.9900 . ?
C46B O3B 1.431(7) . ?
C46B H463 0.9900 . ?
C46B H464 0.9900 . ?
O3B C47B 1.429(7) . ?
C47B C48B 1.521(7) . ?
C47B H473 0.9900 . ?
C47B H474 0.9900 . ?
C48B H483 0.9900 . ?
C48B H484 0.9900 . ?
C49 C50 1.365(11) . ?
C49 C54 1.390(11) . ?
C50 C51 1.386(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.398(11) . ?
C51 C55 1.502(11) . ?
C52 C53 1.389(11) . ?
C53 C54 1.393(10) . ?
C53 C56 1.530(11) . ?
C54 H54 0.9500 . ?
C55 H551 0.9800 . ?
C55 H552 0.9800 . ?
C55 H553 0.9800 . ?
C56 H561 0.9800 . ?
C56 H562 0.9800 . ?
C56 H563 0.9800 . ?
C57 C62 1.386(10) . ?
C57 C58 1.428(11) . ?
C58 C59 1.379(10) . ?
C58 C63 1.515(11) . ?
C59 C60 1.374(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.397(11) . ?
C61 C62 1.391(10) . ?
C61 H61 0.9500 . ?
C62 C64 1.537(11) . ?
C63 H631 0.9800 . ?
C63 H632 0.9800 . ?
C63 H633 0.9800 . ?
C64 H641 0.9800 . ?
C64 H642 0.9800 . ?
C64 H643 0.9800 . ?
C65 C66 1.482(14) . ?
C65 H651 0.9900 . ?
C65 H652 0.9900 . ?
C66 H661 0.9900 . ?
C66 H662 0.9900 . ?
C67 C68 1.510(15) . ?
C67 H671 0.9900 . ?
C67 H672 0.9900 . ?
C68 C69 1.530(14) . ?
C68 H681 0.9900 . ?
C68 H682 0.9900 . ?
C69 C70 1.509(15) . ?
C69 H691 0.9900 . ?
C69 H692 0.9900 . ?
C70 C71 1.516(15) . ?
C70 H701 0.9900 . ?
C70 H702 0.9900 . ?
C71 C72 1.485(16) . ?
C71 H711 0.9900 . ?
C71 H712 0.9900 . ?
C72 H721 0.9900 . ?
C72 H722 0.9900 . ?
C73 C74 1.468(15) . ?
C73 H731 0.9900 . ?
C73 H732 0.9900 . ?
C74 H741 0.9900 . ?
C74 H742 0.9900 . ?
C75 C76 1.392(13) . ?
C75 C80 1.392(12) . ?
C76 C77 1.383(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.402(11) . ?
C77 C81 1.504(12) . ?
C78 C79 1.393(11) . ?
C79 C80 1.387(12) . ?
C79 C82 1.501(12) . ?
C80 H80 0.9500 . ?
C81 H811 0.9800 . ?
C81 H812 0.9800 . ?
C81 H813 0.9800 . ?
C82 H821 0.9800 . ?
C82 H822 0.9800 . ?
C82 H823 0.9800 . ?
P1A F6A 1.579(3) . ?
P1A F4A 1.580(3) . ?
P1A F5A 1.580(3) . ?
P1A F3A 1.580(3) . ?
P1A F1A 1.580(3) . ?
P1A F2A 1.581(3) . ?
P1B F6B 1.580(3) . ?
P1B F2B 1.580(3) . ?
P1B F5B 1.580(3) . ?
P1B F3B 1.580(3) . ?
P1B F1B 1.580(3) . ?
P1B F4B 1.582(3) . ?
P2A F7A 1.579(3) . ?
P2A F10A 1.580(3) . ?
P2A F11A 1.580(3) . ?
P2A F9A 1.580(3) . ?
P2A F12A 1.581(3) . ?
P2A F8A 1.581(3) . ?
P2B F7B 1.579(3) . ?
P2B F10B 1.579(3) . ?
P2B F11B 1.580(3) . ?
P2B F9B 1.581(3) . ?
P2B F12B 1.581(3) . ?
P2B F8B 1.581(3) . ?
P3A F16A 1.580(3) . ?
P3A F13A 1.580(3) . ?
P3A F14A 1.580(3) . ?
P3A F18A 1.580(3) . ?
P3A F17A 1.581(3) . ?
P3A F15A 1.581(3) . ?
P3B F16B 1.579(3) . ?
P3B F18B 1.580(3) . ?
P3B F17B 1.580(3) . ?
P3B F14B 1.580(3) . ?
P3B F15B 1.580(3) . ?
P3B F13B 1.580(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru N5 179.8(3) . . ?
N2 Ru N1 78.8(2) . . ?
N5 Ru N1 101.0(2) . . ?
N2 Ru N6 101.9(2) . . ?
N5 Ru N6 78.2(2) . . ?
N1 Ru N6 86.1(2) . . ?
N2 Ru N3 79.1(2) . . ?
N5 Ru N3 101.0(2) . . ?
N1 Ru N3 157.9(2) . . ?
N6 Ru N3 99.7(2) . . ?
N2 Ru N4 100.7(2) . . ?
N5 Ru N4 79.2(2) . . ?
N1 Ru N4 96.3(2) . . ?
N6 Ru N4 157.3(2) . . ?
N3 Ru N4 86.5(2) . . ?
C49 O4 C48B 119.9(8) . . ?
C49 O4 C48A 118.8(9) . . ?
C60 O5 C65 119.2(6) . . ?
C66 O6 C67 110.5(8) . . ?
C73 O7 C72 110.6(9) . . ?
C75 O8 C74 118.9(8) . . ?
C1 N1 C5 117.7(6) . . ?
C1 N1 Ru 128.3(5) . . ?
C5 N1 Ru 113.7(5) . . ?
C6 N2 C10 120.9(6) . . ?
C6 N2 Ru 119.3(5) . . ?
C10 N2 Ru 119.8(5) . . ?
C15 N3 C11 117.8(6) . . ?
C15 N3 Ru 128.0(5) . . ?
C11 N3 Ru 113.1(4) . . ?
C16 N4 C20 118.1(6) . . ?
C16 N4 Ru 128.8(5) . . ?
C20 N4 Ru 112.8(5) . . ?
C25 N5 C21 121.7(6) . . ?
C25 N5 Ru 119.6(5) . . ?
C21 N5 Ru 118.7(5) . . ?
C30 N6 C26 118.5(6) . . ?
C30 N6 Ru 126.9(5) . . ?
C26 N6 Ru 114.0(5) . . ?
N1 C1 C2 124.9(7) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 116.5(7) . . ?
C1 C2 C31B 122.0(7) . . ?
C3 C2 C31B 121.5(7) . . ?
C1 C2 C31A 121.3(8) . . ?
C3 C2 C31A 122.3(9) . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.4(7) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 120.2(7) . . ?
N1 C5 C6 115.1(6) . . ?
C4 C5 C6 124.7(7) . . ?
N2 C6 C7 119.4(7) . . ?
N2 C6 C5 112.9(6) . . ?
C7 C6 C5 127.8(7) . . ?
C6 C7 C8 119.9(7) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.5(7) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 118.1(8) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 121.2(7) . . ?
N2 C10 C11 112.1(6) . . ?
C9 C10 C11 126.6(7) . . ?
C12 C11 N3 121.0(7) . . ?
C12 C11 C10 123.7(7) . . ?
N3 C11 C10 115.2(6) . . ?
C13 C12 C11 119.8(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 116.3(6) . . ?
C15 C14 C57 123.0(6) . . ?
C13 C14 C57 120.1(6) . . ?
N3 C15 C14 124.9(7) . . ?
N3 C15 H15 117.6 . . ?
C14 C15 H15 117.6 . . ?
N4 C16 C17 124.4(7) . . ?
N4 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C18 C17 C16 116.8(8) . . ?
C18 C17 C78 121.3(7) . . ?
C16 C17 C78 121.9(7) . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.1(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N4 C20 C19 119.4(7) . . ?
N4 C20 C21 116.5(6) . . ?
C19 C20 C21 124.0(7) . . ?
N5 C21 C22 120.0(7) . . ?
N5 C21 C20 112.7(6) . . ?
C22 C21 C20 127.3(7) . . ?
C23 C22 C21 119.0(7) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.5(7) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 118.4(8) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
N5 C25 C24 120.3(7) . . ?
N5 C25 C26 113.1(6) . . ?
C24 C25 C26 126.6(7) . . ?
N6 C26 C27 120.9(7) . . ?
N6 C26 C25 115.0(6) . . ?
C27 C26 C25 124.0(7) . . ?
C26 C27 C28 120.4(7) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 120.0(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 116.7(7) . . ?
C28 C29 C52 121.3(7) . . ?
C30 C29 C52 121.8(7) . . ?
N6 C30 C29 123.3(7) . . ?
N6 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C32A C31A C36A 121.0(7) . . ?
C32A C31A C2 119.4(10) . . ?
C36A C31A C2 118.9(9) . . ?
C33A C32A C31A 117.1(8) . . ?
C33A C32A C37A 118.5(8) . . ?
C31A C32A C37A 124.4(8) . . ?
C34A C33A C32A 122.9(9) . . ?
C34A C33A H331 118.5 . . ?
C32A C33A H331 118.5 . . ?
C33A C34A C35A 120.3(8) . . ?
C33A C34A O1A 115.2(9) . . ?
C35A C34A O1A 124.5(9) . . ?
C34A C35A C36A 120.8(8) . . ?
C34A C35A H351 119.6 . . ?
C36A C35A H351 119.6 . . ?
C35A C36A C31A 117.9(7) . . ?
C35A C36A C38A 117.8(8) . . ?
C31A C36A C38A 124.4(8) . . ?
C32A C37A H371 109.5 . . ?
C32A C37A H372 109.5 . . ?
H371 C37A H372 109.5 . . ?
C32A C37A H373 109.5 . . ?
H371 C37A H373 109.5 . . ?
H372 C37A H373 109.5 . . ?
C36A C38A H381 109.5 . . ?
C36A C38A H382 109.5 . . ?
H381 C38A H382 109.5 . . ?
C36A C38A H383 109.5 . . ?
H381 C38A H383 109.5 . . ?
H382 C38A H383 109.5 . . ?
C34A O1A C39A 120.1(8) . . ?
O1A C39A C40A 113.1(10) . . ?
O1A C39A H391 109.0 . . ?
C40A C39A H391 109.0 . . ?
O1A C39A H392 109.0 . . ?
C40A C39A H392 109.0 . . ?
H391 C39A H392 107.8 . . ?
O2A C40A C39A 108.3(8) . . ?
O2A C40A H401 110.0 . . ?
C39A C40A H401 110.0 . . ?
O2A C40A H402 110.0 . . ?
C39A C40A H402 110.0 . . ?
H401 C40A H402 108.4 . . ?
C40A O2A C41A 108.1(9) . . ?
O2A C41A C42A 109.0(10) . . ?
O2A C41A H411 109.9 . . ?
C42A C41A H411 109.9 . . ?
O2A C41A H412 109.9 . . ?
C42A C41A H412 109.9 . . ?
H411 C41A H412 108.3 . . ?
C43A C42A C41A 113.8(12) . . ?
C43A C42A H421 108.8 . . ?
C41A C42A H421 108.8 . . ?
C43A C42A H422 108.8 . . ?
C41A C42A H422 108.8 . . ?
H421 C42A H422 107.7 . . ?
C42A C43A C44A 109.8(11) . . ?
C42A C43A H431 109.7 . . ?
C44A C43A H431 109.7 . . ?
C42A C43A H432 109.7 . . ?
C44A C43A H432 109.7 . . ?
H431 C43A H432 108.2 . . ?
C45A C44A C43A 108.4(10) . . ?
C45A C44A H441 110.0 . . ?
C43A C44A H441 110.0 . . ?
C45A C44A H442 110.0 . . ?
C43A C44A H442 110.0 . . ?
H441 C44A H442 108.4 . . ?
C46A C45A C44A 108.9(10) . . ?
C46A C45A H451 109.9 . . ?
C44A C45A H451 109.9 . . ?
C46A C45A H452 109.9 . . ?
C44A C45A H452 109.9 . . ?
H451 C45A H452 108.3 . . ?
O3A C46A C45A 106.6(9) . . ?
O3A C46A H461 110.4 . . ?
C45A C46A H461 110.4 . . ?
O3A C46A H462 110.4 . . ?
C45A C46A H462 110.4 . . ?
H461 C46A H462 108.6 . . ?
C47A O3A C46A 109.0(9) . . ?
O3A C47A C48A 109.7(7) . . ?
O3A C47A H471 109.7 . . ?
C48A C47A H471 109.7 . . ?
O3A C47A H472 109.7 . . ?
C48A C47A H472 109.7 . . ?
H471 C47A H472 108.2 . . ?
O4 C48A C47A 116(2) . . ?
O4 C48A H481 108.3 . . ?
C47A C48A H481 108.3 . . ?
O4 C48A H482 108.3 . . ?
C47A C48A H482 108.3 . . ?
H481 C48A H482 107.4 . . ?
C32B C31B C36B 121.2(7) . . ?
C32B C31B C2 118.2(8) . . ?
C36B C31B C2 120.4(8) . . ?
C33B C32B C31B 117.1(8) . . ?
C33B C32B C37B 118.9(8) . . ?
C31B C32B C37B 124.1(8) . . ?
C34B C33B C32B 122.8(9) . . ?
C34B C33B H332 118.6 . . ?
C32B C33B H332 118.6 . . ?
C33B C34B C35B 120.3(8) . . ?
C33B C34B O1B 115.1(8) . . ?
C35B C34B O1B 124.6(9) . . ?
C34B C35B C36B 120.8(8) . . ?
C34B C35B H352 119.6 . . ?
C36B C35B H352 119.6 . . ?
C35B C36B C31B 117.9(7) . . ?
C35B C36B C38B 118.2(8) . . ?
C31B C36B C38B 124.0(8) . . ?
C32B C37B H374 109.5 . . ?
C32B C37B H375 109.5 . . ?
H374 C37B H375 109.5 . . ?
C32B C37B H376 109.5 . . ?
H374 C37B H376 109.5 . . ?
H375 C37B H376 109.5 . . ?
C36B C38B H384 109.5 . . ?
C36B C38B H385 109.5 . . ?
H384 C38B H385 109.5 . . ?
C36B C38B H386 109.5 . . ?
H384 C38B H386 109.5 . . ?
H385 C38B H386 109.5 . . ?
C34B O1B C39B 120.3(8) . . ?
O1B C39B C40B 113.3(10) . . ?
O1B C39B H393 108.9 . . ?
C40B C39B H393 108.9 . . ?
O1B C39B H394 108.9 . . ?
C40B C39B H394 108.9 . . ?
H393 C39B H394 107.7 . . ?
O2B C40B C39B 108.8(8) . . ?
O2B C40B H403 109.9 . . ?
C39B C40B H403 109.9 . . ?
O2B C40B H404 109.9 . . ?
C39B C40B H404 109.9 . . ?
H403 C40B H404 108.3 . . ?
C40B O2B C41B 108.4(9) . . ?
O2B C41B C42B 109.2(10) . . ?
O2B C41B H413 109.8 . . ?
C42B C41B H413 109.8 . . ?
O2B C41B H414 109.8 . . ?
C42B C41B H414 109.8 . . ?
H413 C41B H414 108.3 . . ?
C43B C42B C41B 114.1(12) . . ?
C43B C42B H423 108.7 . . ?
C41B C42B H423 108.7 . . ?
C43B C42B H424 108.7 . . ?
C41B C42B H424 108.7 . . ?
H423 C42B H424 107.6 . . ?
C42B C43B C44B 109.8(11) . . ?
C42B C43B H433 109.7 . . ?
C44B C43B H433 109.7 . . ?
C42B C43B H434 109.7 . . ?
C44B C43B H434 109.7 . . ?
H433 C43B H434 108.2 . . ?
C45B C44B C43B 108.2(10) . . ?
C45B C44B H443 110.1 . . ?
C43B C44B H443 110.1 . . ?
C45B C44B H444 110.1 . . ?
C43B C44B H444 110.1 . . ?
H443 C44B H444 108.4 . . ?
C46B C45B C44B 108.6(10) . . ?
C46B C45B H453 110.0 . . ?
C44B C45B H453 110.0 . . ?
C46B C45B H454 110.0 . . ?
C44B C45B H454 110.0 . . ?
H453 C45B H454 108.3 . . ?
O3B C46B C45B 106.4(9) . . ?
O3B C46B H463 110.5 . . ?
C45B C46B H463 110.5 . . ?
O3B C46B H464 110.5 . . ?
C45B C46B H464 110.5 . . ?
H463 C46B H464 108.6 . . ?
C47B O3B C46B 110.1(9) . . ?
O3B C47B C48B 109.5(8) . . ?
O3B C47B H473 109.8 . . ?
C48B C47B H473 109.8 . . ?
O3B C47B H474 109.8 . . ?
C48B C47B H474 109.8 . . ?
H473 C47B H474 108.2 . . ?
O4 C48B C47B 110.5(15) . . ?
O4 C48B H483 109.6 . . ?
C47B C48B H483 109.6 . . ?
O4 C48B H484 109.6 . . ?
C47B C48B H484 109.6 . . ?
H483 C48B H484 108.1 . . ?
C50 C49 O4 115.3(7) . . ?
C50 C49 C54 120.1(7) . . ?
O4 C49 C54 124.6(8) . . ?
C49 C50 C51 121.4(8) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 118.9(8) . . ?
C50 C51 C55 118.5(8) . . ?
C52 C51 C55 122.6(7) . . ?
C53 C52 C51 119.8(7) . . ?
C53 C52 C29 119.0(7) . . ?
C51 C52 C29 120.8(7) . . ?
C52 C53 C54 120.1(7) . . ?
C52 C53 C56 123.8(6) . . ?
C54 C53 C56 116.0(7) . . ?
C49 C54 C53 119.5(8) . . ?
C49 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C51 C55 H551 109.5 . . ?
C51 C55 H552 109.5 . . ?
H551 C55 H552 109.5 . . ?
C51 C55 H553 109.5 . . ?
H551 C55 H553 109.5 . . ?
H552 C55 H553 109.5 . . ?
C53 C56 H561 109.5 . . ?
C53 C56 H562 109.5 . . ?
H561 C56 H562 109.5 . . ?
C53 C56 H563 109.5 . . ?
H561 C56 H563 109.5 . . ?
H562 C56 H563 109.5 . . ?
C62 C57 C58 119.1(7) . . ?
C62 C57 C14 120.0(7) . . ?
C58 C57 C14 120.7(7) . . ?
C59 C58 C57 119.4(7) . . ?
C59 C58 C63 118.8(7) . . ?
C57 C58 C63 121.8(7) . . ?
C60 C59 C58 120.6(7) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 O5 115.5(7) . . ?
C59 C60 C61 120.8(7) . . ?
O5 C60 C61 123.7(7) . . ?
C62 C61 C60 119.2(7) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C57 C62 C61 120.6(7) . . ?
C57 C62 C64 124.9(7) . . ?
C61 C62 C64 114.5(7) . . ?
C58 C63 H631 109.5 . . ?
C58 C63 H632 109.5 . . ?
H631 C63 H632 109.5 . . ?
C58 C63 H633 109.5 . . ?
H631 C63 H633 109.5 . . ?
H632 C63 H633 109.5 . . ?
C62 C64 H641 109.5 . . ?
C62 C64 H642 109.5 . . ?
H641 C64 H642 109.5 . . ?
C62 C64 H643 109.5 . . ?
H641 C64 H643 109.5 . . ?
H642 C64 H643 109.5 . . ?
O5 C65 C66 114.1(8) . . ?
O5 C65 H651 108.7 . . ?
C66 C65 H651 108.7 . . ?
O5 C65 H652 108.7 . . ?
C66 C65 H652 108.7 . . ?
H651 C65 H652 107.6 . . ?
O6 C66 C65 110.2(7) . . ?
O6 C66 H661 109.6 . . ?
C65 C66 H661 109.6 . . ?
O6 C66 H662 109.6 . . ?
C65 C66 H662 109.6 . . ?
H661 C66 H662 108.1 . . ?
O6 C67 C68 107.4(8) . . ?
O6 C67 H671 110.2 . . ?
C68 C67 H671 110.2 . . ?
O6 C67 H672 110.2 . . ?
C68 C67 H672 110.2 . . ?
H671 C67 H672 108.5 . . ?
C67 C68 C69 110.7(9) . . ?
C67 C68 H681 109.5 . . ?
C69 C68 H681 109.5 . . ?
C67 C68 H682 109.5 . . ?
C69 C68 H682 109.5 . . ?
H681 C68 H682 108.1 . . ?
C70 C69 C68 113.4(10) . . ?
C70 C69 H691 108.9 . . ?
C68 C69 H691 108.9 . . ?
C70 C69 H692 108.9 . . ?
C68 C69 H692 108.9 . . ?
H691 C69 H692 107.7 . . ?
C69 C70 C71 113.2(10) . . ?
C69 C70 H701 108.9 . . ?
C71 C70 H701 108.9 . . ?
C69 C70 H702 108.9 . . ?
C71 C70 H702 108.9 . . ?
H701 C70 H702 107.7 . . ?
C72 C71 C70 114.7(11) . . ?
C72 C71 H711 108.6 . . ?
C70 C71 H711 108.6 . . ?
C72 C71 H712 108.6 . . ?
C70 C71 H712 108.6 . . ?
H711 C71 H712 107.6 . . ?
O7 C72 C71 110.2(10) . . ?
O7 C72 H721 109.6 . . ?
C71 C72 H721 109.6 . . ?
O7 C72 H722 109.6 . . ?
C71 C72 H722 109.6 . . ?
H721 C72 H722 108.1 . . ?
O7 C73 C74 109.4(9) . . ?
O7 C73 H731 109.8 . . ?
C74 C73 H731 109.8 . . ?
O7 C73 H732 109.8 . . ?
C74 C73 H732 109.8 . . ?
H731 C73 H732 108.2 . . ?
O8 C74 C73 113.0(8) . . ?
O8 C74 H741 109.0 . . ?
C73 C74 H741 109.0 . . ?
O8 C74 H742 109.0 . . ?
C73 C74 H742 109.0 . . ?
H741 C74 H742 107.8 . . ?
O8 C75 C76 116.1(9) . . ?
O8 C75 C80 125.2(9) . . ?
C76 C75 C80 118.6(9) . . ?
C77 C76 C75 121.3(9) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C76 C77 C78 119.1(9) . . ?
C76 C77 C81 120.4(9) . . ?
C78 C77 C81 120.5(8) . . ?
C79 C78 C77 120.6(8) . . ?
C79 C78 C17 118.1(7) . . ?
C77 C78 C17 121.2(8) . . ?
C80 C79 C78 119.0(9) . . ?
C80 C79 C82 118.6(9) . . ?
C78 C79 C82 122.4(8) . . ?
C79 C80 C75 121.4(9) . . ?
C79 C80 H80 119.3 . . ?
C75 C80 H80 119.3 . . ?
C77 C81 H811 109.5 . . ?
C77 C81 H812 109.5 . . ?
H811 C81 H812 109.5 . . ?
C77 C81 H813 109.5 . . ?
H811 C81 H813 109.5 . . ?
H812 C81 H813 109.5 . . ?
C79 C82 H821 109.5 . . ?
C79 C82 H822 109.5 . . ?
H821 C82 H822 109.5 . . ?
C79 C82 H823 109.5 . . ?
H821 C82 H823 109.5 . . ?
H822 C82 H823 109.5 . . ?
F6A P1A F4A 89.98(18) . . ?
F6A P1A F5A 179.9(3) . . ?
F4A P1A F5A 89.92(18) . . ?
F6A P1A F3A 90.09(18) . . ?
F4A P1A F3A 179.9(3) . . ?
F5A P1A F3A 90.00(18) . . ?
F6A P1A F1A 90.00(18) . . ?
F4A P1A F1A 90.08(18) . . ?
F5A P1A F1A 89.96(18) . . ?
F3A P1A F1A 90.04(18) . . ?
F6A P1A F2A 90.07(18) . . ?
F4A P1A F2A 89.86(18) . . ?
F5A P1A F2A 89.96(18) . . ?
F3A P1A F2A 90.03(18) . . ?
F1A P1A F2A 179.9(3) . . ?
F6B P1B F2B 89.97(18) . . ?
F6B P1B F5B 179.8(3) . . ?
F2B P1B F5B 89.99(18) . . ?
F6B P1B F3B 90.06(18) . . ?
F2B P1B F3B 90.08(18) . . ?
F5B P1B F3B 90.10(18) . . ?
F6B P1B F1B 90.01(18) . . ?
F2B P1B F1B 179.9(3) . . ?
F5B P1B F1B 90.02(18) . . ?
F3B P1B F1B 90.03(18) . . ?
F6B P1B F4B 89.83(18) . . ?
F2B P1B F4B 89.85(18) . . ?
F5B P1B F4B 90.01(18) . . ?
F3B P1B F4B 179.9(3) . . ?
F1B P1B F4B 90.04(18) . . ?
F7A P2A F10A 90.10(18) . . ?
F7A P2A F11A 90.10(18) . . ?
F10A P2A F11A 90.00(18) . . ?
F7A P2A F9A 90.00(18) . . ?
F10A P2A F9A 179.9(3) . . ?
F11A P2A F9A 90.00(18) . . ?
F7A P2A F12A 89.97(18) . . ?
F10A P2A F12A 89.89(18) . . ?
F11A P2A F12A 179.9(3) . . ?
F9A P2A F12A 90.11(18) . . ?
F7A P2A F8A 179.9(3) . . ?
F10A P2A F8A 89.96(18) . . ?
F11A P2A F8A 89.97(18) . . ?
F9A P2A F8A 89.95(18) . . ?
F12A P2A F8A 89.96(18) . . ?
F7B P2B F10B 90.16(18) . . ?
F7B P2B F11B 90.03(18) . . ?
F10B P2B F11B 90.12(18) . . ?
F7B P2B F9B 90.04(18) . . ?
F10B P2B F9B 179.8(3) . . ?
F11B P2B F9B 90.02(18) . . ?
F7B P2B F12B 89.98(18) . . ?
F10B P2B F12B 89.84(18) . . ?
F11B P2B F12B 180.0(3) . . ?
F9B P2B F12B 90.02(18) . . ?
F7B P2B F8B 179.9(3) . . ?
F10B P2B F8B 89.92(18) . . ?
F11B P2B F8B 90.01(18) . . ?
F9B P2B F8B 89.88(18) . . ?
F12B P2B F8B 89.97(18) . . ?
F16A P3A F13A 90.05(18) . . ?
F16A P3A F14A 90.06(18) . . ?
F13A P3A F14A 179.9(3) . . ?
F16A P3A F18A 90.0(2) . . ?
F13A P3A F18A 89.93(18) . . ?
F14A P3A F18A 90.00(18) . . ?
F16A P3A F17A 90.2(4) . . ?
F13A P3A F17A 90.03(18) . . ?
F14A P3A F17A 90.04(18) . . ?
F18A P3A F17A 179.8(3) . . ?
F16A P3A F15A 179.9(3) . . ?
F13A P3A F15A 90.01(18) . . ?
F14A P3A F15A 89.88(18) . . ?
F18A P3A F15A 90.1(2) . . ?
F17A P3A F15A 89.8(2) . . ?
F16B P3B F18B 90.3(2) . . ?
F16B P3B F17B 89.5(4) . . ?
F18B P3B F17B 179.7(4) . . ?
F16B P3B F14B 89.93(18) . . ?
F18B P3B F14B 90.07(18) . . ?
F17B P3B F14B 90.07(18) . . ?
F16B P3B F15B 179.6(3) . . ?
F18B P3B F15B 90.2(2) . . ?
F17B P3B F15B 90.1(2) . . ?
F14B P3B F15B 90.01(18) . . ?
F16B P3B F13B 90.08(18) . . ?
F18B P3B F13B 89.91(18) . . ?
F17B P3B F13B 89.96(18) . . ?
F14B P3B F13B 180.0(5) . . ?
F15B P3B F13B 89.98(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -2.8(11) . . . . ?
Ru N1 C1 C2 170.6(6) . . . . ?
N1 C1 C2 C3 1.8(11) . . . . ?
N1 C1 C2 C31B -175.9(8) . . . . ?
N1 C1 C2 C31A -178.4(8) . . . . ?
C1 C2 C3 C4 0.4(11) . . . . ?
C31B C2 C3 C4 178.2(8) . . . . ?
C31A C2 C3 C4 -179.4(9) . . . . ?
C2 C3 C4 C5 -1.5(12) . . . . ?
C1 N1 C5 C4 1.5(10) . . . . ?
Ru N1 C5 C4 -172.8(5) . . . . ?
C1 N1 C5 C6 180.0(6) . . . . ?
Ru N1 C5 C6 5.6(8) . . . . ?
C3 C4 C5 N1 0.5(11) . . . . ?
C3 C4 C5 C6 -177.7(7) . . . . ?
C10 N2 C6 C7 -1.6(11) . . . . ?
Ru N2 C6 C7 -179.7(6) . . . . ?
C10 N2 C6 C5 178.0(6) . . . . ?
Ru N2 C6 C5 -0.1(8) . . . . ?
N1 C5 C6 N2 -3.7(9) . . . . ?
C4 C5 C6 N2 174.7(7) . . . . ?
N1 C5 C6 C7 175.8(8) . . . . ?
C4 C5 C6 C7 -5.8(13) . . . . ?
N2 C6 C7 C8 -0.6(12) . . . . ?
C5 C6 C7 C8 179.9(8) . . . . ?
C6 C7 C8 C9 2.4(14) . . . . ?
C7 C8 C9 C10 -2.0(14) . . . . ?
C6 N2 C10 C9 2.0(11) . . . . ?
Ru N2 C10 C9 -179.9(6) . . . . ?
C6 N2 C10 C11 -177.3(6) . . . . ?
Ru N2 C10 C11 0.9(8) . . . . ?
C8 C9 C10 N2 -0.2(12) . . . . ?
C8 C9 C10 C11 178.9(8) . . . . ?
C15 N3 C11 C12 1.8(10) . . . . ?
Ru N3 C11 C12 -167.2(6) . . . . ?
C15 N3 C11 C10 177.9(6) . . . . ?
Ru N3 C11 C10 8.9(8) . . . . ?
N2 C10 C11 C12 169.4(7) . . . . ?
C9 C10 C11 C12 -9.8(13) . . . . ?
N2 C10 C11 N3 -6.6(9) . . . . ?
C9 C10 C11 N3 174.2(7) . . . . ?
N3 C11 C12 C13 1.5(11) . . . . ?
C10 C11 C12 C13 -174.3(7) . . . . ?
C11 C12 C13 C14 -2.7(12) . . . . ?
C12 C13 C14 C15 0.6(11) . . . . ?
C12 C13 C14 C57 172.5(7) . . . . ?
C11 N3 C15 C14 -4.2(10) . . . . ?
Ru N3 C15 C14 163.0(6) . . . . ?
C13 C14 C15 N3 3.0(11) . . . . ?
C57 C14 C15 N3 -168.7(7) . . . . ?
C20 N4 C16 C17 2.7(11) . . . . ?
Ru N4 C16 C17 176.2(6) . . . . ?
N4 C16 C17 C18 4.3(12) . . . . ?
N4 C16 C17 C78 -174.0(7) . . . . ?
C16 C17 C18 C19 -7.3(12) . . . . ?
C78 C17 C18 C19 171.0(8) . . . . ?
C17 C18 C19 C20 3.6(13) . . . . ?
C16 N4 C20 C19 -6.6(10) . . . . ?
Ru N4 C20 C19 178.9(5) . . . . ?
C16 N4 C20 C21 172.7(6) . . . . ?
Ru N4 C20 C21 -1.8(8) . . . . ?
C18 C19 C20 N4 3.6(11) . . . . ?
C18 C19 C20 C21 -175.6(7) . . . . ?
C25 N5 C21 C22 -3.1(11) . . . . ?
Ru N5 C21 C22 176.9(6) . . . . ?
C25 N5 C21 C20 178.0(6) . . . . ?
Ru N5 C21 C20 -2.0(8) . . . . ?
N4 C20 C21 N5 2.4(9) . . . . ?
C19 C20 C21 N5 -178.3(7) . . . . ?
N4 C20 C21 C22 -176.3(7) . . . . ?
C19 C20 C21 C22 2.9(12) . . . . ?
N5 C21 C22 C23 2.4(12) . . . . ?
C20 C21 C22 C23 -178.9(8) . . . . ?
C21 C22 C23 C24 0.0(13) . . . . ?
C22 C23 C24 C25 -1.7(13) . . . . ?
C21 N5 C25 C24 1.3(11) . . . . ?
Ru N5 C25 C24 -178.7(6) . . . . ?
C21 N5 C25 C26 -176.4(6) . . . . ?
Ru N5 C25 C26 3.6(8) . . . . ?
C23 C24 C25 N5 1.1(12) . . . . ?
C23 C24 C25 C26 178.5(8) . . . . ?
C30 N6 C26 C27 -1.4(11) . . . . ?
Ru N6 C26 C27 -172.6(6) . . . . ?
C30 N6 C26 C25 175.3(6) . . . . ?
Ru N6 C26 C25 4.1(8) . . . . ?
N5 C25 C26 N6 -5.0(9) . . . . ?
C24 C25 C26 N6 177.5(7) . . . . ?
N5 C25 C26 C27 171.6(7) . . . . ?
C24 C25 C26 C27 -6.0(13) . . . . ?
N6 C26 C27 C28 3.0(12) . . . . ?
C25 C26 C27 C28 -173.4(7) . . . . ?
C26 C27 C28 C29 -1.0(12) . . . . ?
C27 C28 C29 C30 -2.4(12) . . . . ?
C27 C28 C29 C52 174.0(7) . . . . ?
C26 N6 C30 C29 -2.2(10) . . . . ?
Ru N6 C30 C29 167.7(5) . . . . ?
C28 C29 C30 N6 4.1(11) . . . . ?
C52 C29 C30 N6 -172.3(7) . . . . ?
C1 C2 C31A C32A -124.4(9) . . . . ?
C3 C2 C31A C32A 55.4(11) . . . . ?
C1 C2 C31A C36A 65.1(11) . . . . ?
C3 C2 C31A C36A -115.1(10) . . . . ?
C36A C31A C32A C33A 0.1(3) . . . . ?
C2 C31A C32A C33A -170.2(11) . . . . ?
C36A C31A C32A C37A 180.0(4) . . . . ?
C2 C31A C32A C37A 9.7(12) . . . . ?
C31A C32A C33A C34A 0.0(3) . . . . ?
C37A C32A C33A C34A -179.9(4) . . . . ?
C32A C33A C34A C35A 0.0(7) . . . . ?
C32A C33A C34A O1A 177.2(15) . . . . ?
C33A C34A C35A C36A 0.0(9) . . . . ?
O1A C34A C35A C36A -177.0(17) . . . . ?
C34A C35A C36A C31A 0.1(8) . . . . ?
C34A C35A C36A C38A 179.8(5) . . . . ?
C32A C31A C36A C35A -0.1(6) . . . . ?
C2 C31A C36A C35A 170.2(12) . . . . ?
C32A C31A C36A C38A -179.8(4) . . . . ?
C2 C31A C36A C38A -9.5(13) . . . . ?
C33A C34A O1A C39A 175.8(12) . . . . ?
C35A C34A O1A C39A -7(2) . . . . ?
C34A O1A C39A C40A 93.5(17) . . . . ?
O1A C39A C40A O2A -78.4(19) . . . . ?
C39A C40A O2A C41A 174.5(18) . . . . ?
C40A O2A C41A C42A 167.7(19) . . . . ?
O2A C41A C42A C43A 60(2) . . . . ?
C41A C42A C43A C44A 174.8(16) . . . . ?
C42A C43A C44A C45A -64(2) . . . . ?
C43A C44A C45A C46A -179.4(17) . . . . ?
C44A C45A C46A O3A 76(2) . . . . ?
C45A C46A O3A C47A 150(2) . . . . ?
C46A O3A C47A C48A 168(3) . . . . ?
C49 O4 C48A C47A 80.2(15) . . . . ?
O3A C47A C48A O4 -82(3) . . . . ?
C1 C2 C31B C32B -106.6(8) . . . . ?
C3 C2 C31B C32B 75.8(9) . . . . ?
C1 C2 C31B C36B 69.0(9) . . . . ?
C3 C2 C31B C36B -108.7(8) . . . . ?
C36B C31B C32B C33B 0.1(3) . . . . ?
C2 C31B C32B C33B 175.6(8) . . . . ?
C36B C31B C32B C37B 180.0(4) . . . . ?
C2 C31B C32B C37B -4.5(8) . . . . ?
C31B C32B C33B C34B 0.0(3) . . . . ?
C37B C32B C33B C34B -180.0(4) . . . . ?
C32B C33B C34B C35B 0.1(6) . . . . ?
C32B C33B C34B O1B 177.8(10) . . . . ?
C33B C34B C35B C36B -0.1(8) . . . . ?
O1B C34B C35B C36B -177.6(11) . . . . ?
C34B C35B C36B C31B 0.2(8) . . . . ?
C34B C35B C36B C38B 179.7(5) . . . . ?
C32B C31B C36B C35B -0.1(6) . . . . ?
C2 C31B C36B C35B -175.5(9) . . . . ?
C32B C31B C36B C38B -179.7(4) . . . . ?
C2 C31B C36B C38B 4.9(10) . . . . ?
C33B C34B O1B C39B -177.1(9) . . . . ?
C35B C34B O1B C39B 0.4(16) . . . . ?
C34B O1B C39B C40B 85.5(13) . . . . ?
O1B C39B C40B O2B -91.7(14) . . . . ?
C39B C40B O2B C41B -173.2(12) . . . . ?
C40B O2B C41B C42B 168.3(14) . . . . ?
O2B C41B C42B C43B 66.7(18) . . . . ?
C41B C42B C43B C44B 166.3(15) . . . . ?
C42B C43B C44B C45B -174.0(17) . . . . ?
C43B C44B C45B C46B 162.9(18) . . . . ?
C44B C45B C46B O3B 170.6(17) . . . . ?
C45B C46B O3B C47B -173.3(19) . . . . ?
C46B O3B C47B C48B 173.5(18) . . . . ?
C49 O4 C48B C47B 78.0(12) . . . . ?
O3B C47B C48B O4 -86(2) . . . . ?
C48B O4 C49 C50 -168.6(9) . . . . ?
C48A O4 C49 C50 -156.4(12) . . . . ?
C48B O4 C49 C54 11.5(13) . . . . ?
C48A O4 C49 C54 23.7(15) . . . . ?
O4 C49 C50 C51 177.8(7) . . . . ?
C54 C49 C50 C51 -2.3(13) . . . . ?
C49 C50 C51 C52 0.4(12) . . . . ?
C49 C50 C51 C55 -179.3(8) . . . . ?
C50 C51 C52 C53 2.0(12) . . . . ?
C55 C51 C52 C53 -178.3(8) . . . . ?
C50 C51 C52 C29 -171.2(7) . . . . ?
C55 C51 C52 C29 8.4(12) . . . . ?
C28 C29 C52 C53 -111.3(9) . . . . ?
C30 C29 C52 C53 64.9(10) . . . . ?
C28 C29 C52 C51 62.1(11) . . . . ?
C30 C29 C52 C51 -121.8(9) . . . . ?
C51 C52 C53 C54 -2.7(12) . . . . ?
C29 C52 C53 C54 170.7(7) . . . . ?
C51 C52 C53 C56 180.0(8) . . . . ?
C29 C52 C53 C56 -6.6(12) . . . . ?
C50 C49 C54 C53 1.6(13) . . . . ?
O4 C49 C54 C53 -178.5(7) . . . . ?
C52 C53 C54 C49 0.9(12) . . . . ?
C56 C53 C54 C49 178.4(8) . . . . ?
C15 C14 C57 C62 53.7(11) . . . . ?
C13 C14 C57 C62 -117.6(8) . . . . ?
C15 C14 C57 C58 -131.4(8) . . . . ?
C13 C14 C57 C58 57.2(10) . . . . ?
C62 C57 C58 C59 2.9(11) . . . . ?
C14 C57 C58 C59 -172.0(7) . . . . ?
C62 C57 C58 C63 -175.4(8) . . . . ?
C14 C57 C58 C63 9.7(11) . . . . ?
C57 C58 C59 C60 1.3(11) . . . . ?
C63 C58 C59 C60 179.6(7) . . . . ?
C58 C59 C60 O5 174.6(7) . . . . ?
C58 C59 C60 C61 -3.5(12) . . . . ?
C65 O5 C60 C59 178.5(8) . . . . ?
C65 O5 C60 C61 -3.5(11) . . . . ?
C59 C60 C61 C62 1.4(12) . . . . ?
O5 C60 C61 C62 -176.4(7) . . . . ?
C58 C57 C62 C61 -4.9(11) . . . . ?
C14 C57 C62 C61 170.0(7) . . . . ?
C58 C57 C62 C64 177.5(8) . . . . ?
C14 C57 C62 C64 -7.6(12) . . . . ?
C60 C61 C62 C57 2.8(12) . . . . ?
C60 C61 C62 C64 -179.3(7) . . . . ?
C60 O5 C65 C66 92.5(9) . . . . ?
C67 O6 C66 C65 -171.0(8) . . . . ?
O5 C65 C66 O6 -60.4(10) . . . . ?
C66 O6 C67 C68 -167.5(9) . . . . ?
O6 C67 C68 C69 -170.5(9) . . . . ?
C67 C68 C69 C70 -168.3(10) . . . . ?
C68 C69 C70 C71 -176.3(10) . . . . ?
C69 C70 C71 C72 -175.0(11) . . . . ?
C73 O7 C72 C71 -172.6(9) . . . . ?
C70 C71 C72 O7 -56.1(14) . . . . ?
C72 O7 C73 C74 -173.1(9) . . . . ?
C75 O8 C74 C73 109.0(10) . . . . ?
O7 C73 C74 O8 -62.6(12) . . . . ?
C74 O8 C75 C76 159.6(8) . . . . ?
C74 O8 C75 C80 -24.4(12) . . . . ?
O8 C75 C76 C77 179.3(7) . . . . ?
C80 C75 C76 C77 3.0(12) . . . . ?
C75 C76 C77 C78 -2.0(12) . . . . ?
C75 C76 C77 C81 178.3(8) . . . . ?
C76 C77 C78 C79 0.2(11) . . . . ?
C81 C77 C78 C79 179.9(8) . . . . ?
C76 C77 C78 C17 -177.0(7) . . . . ?
C81 C77 C78 C17 2.7(12) . . . . ?
C18 C17 C78 C79 -99.1(9) . . . . ?
C16 C17 C78 C79 79.1(10) . . . . ?
C18 C17 C78 C77 78.2(10) . . . . ?
C16 C17 C78 C77 -103.6(9) . . . . ?
C77 C78 C79 C80 0.6(11) . . . . ?
C17 C78 C79 C80 177.9(7) . . . . ?
C77 C78 C79 C82 -177.6(8) . . . . ?
C17 C78 C79 C82 -0.3(11) . . . . ?
C78 C79 C80 C75 0.4(12) . . . . ?
C82 C79 C80 C75 178.7(8) . . . . ?
O8 C75 C80 C79 -178.1(7) . . . . ?
C76 C75 C80 C79 -2.2(12) . . . . ?

_refine_diff_density_max         2.052
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.106


####################################################################### 
# 
# 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_1b'
_database_code_depnum_ccdc_archive 'CCDC 1437408'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;
# SG0512

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H130 F12 N10 O26 S4 Zn2'
_chemical_formula_sum            'C102 H130 F12 N10 O26 S4 Zn2'
_chemical_formula_weight         2399.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0301(2)
_cell_length_b                   12.3939(4)
_cell_length_c                   21.8715(7)
_cell_angle_alpha                76.8780(12)
_cell_angle_beta                 78.7880(19)
_cell_angle_gamma                87.305(2)
_cell_volume                     2856.31(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    82449
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
Solvent used: MeCN / diethyl ether
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 1.019(1)
Frames collected: 365
Seconds exposure per frame: 39
Degrees rotation per frame: 1.3
Crystal-Detector distance (mm): 31.3
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_diffrn_reflns_number            43549
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10053
_reflns_number_gt                7931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014 and PLATON (Spek, 2015)'

_refine_special_details          
;
The cation sits across a crystallographic centre of inversion, while the 
asymmetric unit contains, in addition, one uncoordinated triflate anion in 
a general position, two MeCN molecules and one molecule of diethyl ether.  
The coordinated triflate anion is disordered.  Two sets of overlapping 
positions were defined for the F-, O- and C-atoms of the disordered triflate 
anion and the site occupation factor of the major conformation refined to 
0.612(8).  Similarity restraints were applied to the chemically equivalent 
bond lengths and angles involving all disordered atoms, as well as the 
F...F distances, while neighbouring atoms within and between each 
conformation of the disordered trfilate anion were restrained to have 
similar and pseudo-isotropic atomic displacement parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+3.8200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10053
_refine_ls_number_parameters     783
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.39750(3) 0.23579(3) 0.80935(2) 0.02432(12) Uani 1 1 d . . . . .
S1 S 0.25572(8) -0.02618(7) 0.89225(4) 0.0336(2) Uani 1 1 d D . . . .
F1A F 0.1298(6) -0.0309(4) 0.7989(3) 0.0853(15) Uani 0.608(7) 1 d D U P A 1
F2A F 0.3198(5) -0.0811(4) 0.7849(2) 0.0646(14) Uani 0.608(7) 1 d D U P A 1
F3A F 0.1824(6) -0.1900(2) 0.8501(4) 0.0479(13) Uani 0.608(7) 1 d D U P A 1
O4A O 0.1452(5) -0.0442(5) 0.9411(2) 0.065(2) Uani 0.608(7) 1 d D U P A 1
O5A O 0.3580(5) -0.0894(5) 0.9099(3) 0.0535(19) Uani 0.608(7) 1 d D U P A 1
C42A C 0.2148(3) -0.0824(3) 0.83067(19) 0.0500(17) Uani 0.608(7) 1 d D U P A 1
F1B F 0.0904(5) -0.0512(6) 0.8378(4) 0.079(2) Uani 0.392(7) 1 d D U P A 2
F2B F 0.2631(9) -0.0442(8) 0.7724(3) 0.0830(18) Uani 0.392(7) 1 d D U P A 2
F3B F 0.2108(9) -0.1928(3) 0.8441(6) 0.0488(19) Uani 0.392(7) 1 d D U P A 2
O4B O 0.1756(8) -0.0716(9) 0.9508(2) 0.072(4) Uani 0.392(7) 1 d D U P A 2
O5B O 0.3809(4) -0.0688(7) 0.8911(4) 0.047(3) Uani 0.392(7) 1 d D U P A 2
C42B C 0.2080(4) -0.0818(3) 0.8332(2) 0.051(2) Uani 0.392(7) 1 d D U P A 2
O1 O 0.2359(2) 0.2967(2) 0.78850(11) 0.0317(5) Uani 1 1 d D . . . .
H101 H 0.175(3) 0.263(3) 0.8024(18) 0.046(12) Uiso 1 1 d D . . . .
H102 H 0.221(4) 0.358(3) 0.768(2) 0.064(14) Uiso 1 1 d D . . . .
O2 O 0.4839(2) 0.3834(2) 0.75625(12) 0.0381(6) Uani 1 1 d D . . . .
H201 H 0.553(3) 0.404(4) 0.755(2) 0.075(16) Uiso 1 1 d D . . . .
H202 H 0.463(4) 0.407(4) 0.7228(15) 0.064(15) Uiso 1 1 d D . . . .
O3 O 0.26759(19) 0.09034(17) 0.86398(11) 0.0323(5) Uani 1 1 d . . . . .
O6 O 0.2569(3) 0.1817(3) 0.41384(12) 0.0655(9) Uani 1 1 d . . . . .
O7 O -0.0030(3) 0.1673(2) 0.49038(12) 0.0518(7) Uani 1 1 d . . . . .
O8 O 0.00172(19) 0.21208(19) 0.83909(10) 0.0327(5) Uani 1 1 d . . . . .
O9 O 0.04198(18) 0.33623(17) 0.92676(10) 0.0301(5) Uani 1 1 d . . . . .
N1 N 0.3960(2) 0.2758(2) 0.89933(11) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.5359(2) 0.1357(2) 0.84443(11) 0.0230(5) Uani 1 1 d . . . . .
N3 N 0.4624(2) 0.1459(2) 0.73712(12) 0.0259(6) Uani 1 1 d . . . . .
C1 C 0.3218(3) 0.3500(2) 0.92315(14) 0.0247(6) Uani 1 1 d . . . . .
H1 H 0.2683 0.3921 0.8975 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3185(3) 0.3693(2) 0.98379(14) 0.0247(6) Uani 1 1 d . . . . .
C3 C 0.3982(3) 0.3063(3) 1.02001(15) 0.0289(7) Uani 1 1 d . . . . .
H3 H 0.3986 0.3158 1.0619 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4769(3) 0.2299(3) 0.99531(14) 0.0263(7) Uani 1 1 d . . . . .
H4 H 0.5324 0.1878 1.0197 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4739(3) 0.2154(2) 0.93483(14) 0.0236(6) Uani 1 1 d . . . . .
C6 C 0.5519(3) 0.1339(2) 0.90392(14) 0.0250(6) Uani 1 1 d . . . . .
C7 C 0.6325(3) 0.0589(3) 0.93240(15) 0.0283(7) Uani 1 1 d . . . . .
H7 H 0.6454 0.0581 0.9742 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6939(3) -0.0150(3) 0.89783(15) 0.0307(7) Uani 1 1 d . . . . .
H8 H 0.7508 -0.0664 0.9160 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6737(3) -0.0148(3) 0.83752(15) 0.0286(7) Uani 1 1 d . . . . .
H9 H 0.7143 -0.0667 0.8144 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5923(3) 0.0632(2) 0.81155(14) 0.0244(6) Uani 1 1 d . . . . .
C11 C 0.5543(3) 0.0721(2) 0.74867(14) 0.0249(6) Uani 1 1 d . . . . .
C12 C 0.6047(3) 0.0093(3) 0.70504(15) 0.0312(7) Uani 1 1 d . . . . .
H12 H 0.6701 -0.0414 0.7132 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5586(3) 0.0213(3) 0.64945(15) 0.0337(7) Uani 1 1 d . . . . .
H13 H 0.5916 -0.0225 0.6196 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4648(3) 0.0964(3) 0.63669(15) 0.0296(7) Uani 1 1 d . . . . .
C15 C 0.4204(3) 0.1571(3) 0.68283(14) 0.0291(7) Uani 1 1 d . . . . .
H15 H 0.3565 0.2096 0.6751 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2286(3) 0.4510(3) 1.00808(14) 0.0252(6) Uani 1 1 d . . . . .
C17 C 0.2394(3) 0.5637(3) 0.97954(14) 0.0258(7) Uani 1 1 d . . . . .
C18 C 0.1523(3) 0.6383(3) 1.00160(14) 0.0270(7) Uani 1 1 d . . . . .
H18 H 0.1608 0.7154 0.9833 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0531(3) 0.5996(3) 1.05032(14) 0.0254(7) Uani 1 1 d . . . . .
C20 C 0.0430(3) 0.4878(3) 1.07872(14) 0.0271(7) Uani 1 1 d . . . . .
H20 H -0.0244 0.4624 1.1126 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1294(3) 0.4125(3) 1.05857(14) 0.0255(6) Uani 1 1 d . . . . .
C22 C 0.3439(3) 0.6071(3) 0.92479(16) 0.0336(7) Uani 1 1 d . . . . .
H221 H 0.4198 0.5659 0.9320 0.050 Uiso 1 1 calc R U . . .
H222 H 0.3565 0.6859 0.9221 0.050 Uiso 1 1 calc R U . . .
H223 H 0.3233 0.5976 0.8847 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1140(3) 0.2906(3) 1.08989(16) 0.0357(8) Uani 1 1 d . . . . .
H231 H 0.1734 0.2686 1.1185 0.054 Uiso 1 1 calc R U . . .
H232 H 0.1289 0.2471 1.0569 0.054 Uiso 1 1 calc R U . . .
H233 H 0.0298 0.2771 1.1145 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4102(3) 0.1143(3) 0.57752(15) 0.0337(8) Uani 1 1 d . . . . .
C25 C 0.4410(3) 0.2106(3) 0.52972(16) 0.0424(9) Uani 1 1 d . . . . .
C26 C 0.3863(4) 0.2286(4) 0.47600(17) 0.0494(10) Uani 1 1 d . . . . .
H26 H 0.4070 0.2928 0.4428 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3019(3) 0.1538(4) 0.47061(17) 0.0479(10) Uani 1 1 d . . . . .
C28 C 0.2721(4) 0.0614(4) 0.5174(2) 0.0579(11) Uani 1 1 d . . . . .
H28 H 0.2133 0.0110 0.5135 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3269(4) 0.0401(4) 0.57094(19) 0.0560(11) Uani 1 1 d . U . . .
C30 C 0.5291(4) 0.2960(4) 0.5349(2) 0.0616(12) Uani 1 1 d . . . . .
H301 H 0.4956 0.3272 0.5721 0.092 Uiso 1 1 calc R U . . .
H302 H 0.5398 0.3553 0.4961 0.092 Uiso 1 1 calc R U . . .
H303 H 0.6092 0.2611 0.5399 0.092 Uiso 1 1 calc R U . . .
C31 C 0.2938(6) -0.0644(4) 0.6202(2) 0.0840(15) Uani 1 1 d . U . . .
H311 H 0.3685 -0.0978 0.6347 0.126 Uiso 1 1 calc R U . . .
H312 H 0.2560 -0.1163 0.6017 0.126 Uiso 1 1 calc R U . . .
H313 H 0.2350 -0.0477 0.6567 0.126 Uiso 1 1 calc R U . . .
C32 C 0.1516(4) 0.1252(5) 0.4072(2) 0.0732(16) Uani 1 1 d . . . . .
H321 H 0.1468 0.0503 0.4357 0.088 Uiso 1 1 calc R U . . .
H322 H 0.1616 0.1163 0.3627 0.088 Uiso 1 1 calc R U . . .
C33 C 0.0341(4) 0.1867(4) 0.42363(19) 0.0592(12) Uani 1 1 d . . . . .
H331 H 0.0469 0.2670 0.4056 0.071 Uiso 1 1 calc R U . . .
H332 H -0.0313 0.1616 0.4048 0.071 Uiso 1 1 calc R U . . .
C34 C -0.1031(4) 0.2352(4) 0.50854(19) 0.0538(11) Uani 1 1 d . . . . .
H341 H -0.1715 0.2265 0.4867 0.065 Uiso 1 1 calc R U . . .
H342 H -0.0773 0.3138 0.4958 0.065 Uiso 1 1 calc R U . . .
C35 C -0.1462(4) 0.2027(4) 0.58010(18) 0.0557(11) Uani 1 1 d . . . . .
H351 H -0.1685 0.1232 0.5921 0.067 Uiso 1 1 calc R U . . .
H352 H -0.2219 0.2454 0.5919 0.067 Uiso 1 1 calc R U . . .
C36 C -0.0517(4) 0.2219(4) 0.61828(18) 0.0484(10) Uani 1 1 d . . . . .
H361 H 0.0235 0.1779 0.6077 0.058 Uiso 1 1 calc R U . . .
H362 H -0.0283 0.3011 0.6063 0.058 Uiso 1 1 calc R U . . .
C37 C -0.1014(4) 0.1897(4) 0.68942(17) 0.0474(9) Uani 1 1 d . . . . .
H371 H -0.1186 0.1092 0.7014 0.057 Uiso 1 1 calc R U . . .
H372 H -0.1809 0.2287 0.6989 0.057 Uiso 1 1 calc R U . . .
C38 C -0.0158(3) 0.2155(3) 0.73087(16) 0.0399(8) Uani 1 1 d . . . . .
H381 H 0.0645 0.1776 0.7216 0.048 Uiso 1 1 calc R U . . .
H382 H -0.0005 0.2962 0.7207 0.048 Uiso 1 1 calc R U . . .
C39 C -0.0720(3) 0.1778(3) 0.80039(15) 0.0346(8) Uani 1 1 d . . . . .
H391 H -0.1562 0.2094 0.8087 0.041 Uiso 1 1 calc R U . . .
H392 H -0.0790 0.0961 0.8116 0.041 Uiso 1 1 calc R U . . .
C40 C -0.0501(3) 0.1776(3) 0.90566(15) 0.0313(7) Uani 1 1 d . . . . .
H401 H -0.0557 0.0958 0.9180 0.038 Uiso 1 1 calc R U . . .
H402 H -0.1345 0.2085 0.9145 0.038 Uiso 1 1 calc R U . . .
C41 C 0.0308(3) 0.2180(3) 0.94352(15) 0.0292(7) Uani 1 1 d . . . . .
H411 H -0.0045 0.1942 0.9897 0.035 Uiso 1 1 calc R U . . .
H412 H 0.1139 0.1843 0.9357 0.035 Uiso 1 1 calc R U . . .
S2 S 0.71813(9) 0.46656(8) 0.34997(4) 0.0460(2) Uani 1 1 d . . . . .
O10 O 0.5950(2) 0.5125(2) 0.35379(12) 0.0535(7) Uani 1 1 d . . . . .
O11 O 0.7261(3) 0.3510(2) 0.37673(13) 0.0596(8) Uani 1 1 d . . . . .
O12 O 0.7982(3) 0.5049(2) 0.28864(13) 0.0640(9) Uani 1 1 d . . . . .
F4 F 0.7810(2) 0.64108(19) 0.38435(13) 0.0657(7) Uani 1 1 d . . . . .
F5 F 0.7245(2) 0.5028(2) 0.46266(11) 0.0668(7) Uani 1 1 d . . . . .
F6 F 0.9020(2) 0.5018(2) 0.40231(15) 0.0777(8) Uani 1 1 d . . . . .
C43 C 0.7837(4) 0.5309(3) 0.4027(2) 0.0526(10) Uani 1 1 d . . . . .
N4 N 0.0915(4) 0.1263(4) 0.25859(18) 0.0825(14) Uani 1 1 d . . . . .
C44 C 0.0244(4) 0.1982(4) 0.25862(19) 0.0555(11) Uani 1 1 d . . . . .
C45 C -0.0606(4) 0.2911(4) 0.2596(2) 0.0609(12) Uani 1 1 d . . . . .
H451 H -0.1203 0.2770 0.3000 0.091 Uiso 1 1 calc R U . . .
H452 H -0.1046 0.3001 0.2239 0.091 Uiso 1 1 calc R U . . .
H453 H -0.0143 0.3587 0.2555 0.091 Uiso 1 1 calc R U . . .
N5 N 0.3842(5) 0.2738(4) 0.1907(2) 0.0806(13) Uani 1 1 d . . . . .
C46 C 0.4394(4) 0.2843(3) 0.2274(2) 0.0552(11) Uani 1 1 d . . . . .
C47 C 0.5099(6) 0.2990(5) 0.2736(3) 0.0897(18) Uani 1 1 d . . . . .
H471 H 0.5893 0.2604 0.2669 0.135 Uiso 1 1 calc R U . . .
H472 H 0.4640 0.2686 0.3168 0.135 Uiso 1 1 calc R U . . .
H473 H 0.5245 0.3782 0.2687 0.135 Uiso 1 1 calc R U . . .
O13 O 0.2780(2) 0.5372(2) 0.25640(12) 0.0490(7) Uani 1 1 d . . . . .
C48 C 0.3148(4) 0.5736(3) 0.14342(18) 0.0478(9) Uani 1 1 d . . . . .
H481 H 0.3250 0.6526 0.1412 0.072 Uiso 1 1 calc R U . . .
H482 H 0.2820 0.5647 0.1063 0.072 Uiso 1 1 calc R U . . .
H483 H 0.3950 0.5361 0.1435 0.072 Uiso 1 1 calc R U . . .
C49 C 0.2273(3) 0.5242(3) 0.20302(19) 0.0456(9) Uani 1 1 d . . . . .
H491 H 0.1461 0.5619 0.2035 0.055 Uiso 1 1 calc R U . . .
H492 H 0.2153 0.4446 0.2053 0.055 Uiso 1 1 calc R U . . .
C50 C 0.2044(4) 0.4841(5) 0.3160(2) 0.0687(13) Uani 1 1 d . . . . .
H501 H 0.2016 0.4034 0.3188 0.082 Uiso 1 1 calc R U . . .
H502 H 0.1189 0.5133 0.3193 0.082 Uiso 1 1 calc R U . . .
C51 C 0.2597(5) 0.5055(5) 0.3697(2) 0.0800(16) Uani 1 1 d . . . . .
H511 H 0.3431 0.4737 0.3673 0.120 Uiso 1 1 calc R U . . .
H512 H 0.2081 0.4712 0.4107 0.120 Uiso 1 1 calc R U . . .
H513 H 0.2641 0.5855 0.3661 0.120 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.997(2) . ?
Zn1 N2 2.074(2) . ?
Zn1 O2 2.091(3) . ?
Zn1 N3 2.129(2) . ?
Zn1 N1 2.132(2) . ?
Zn1 O3 2.309(2) . ?
S1 O5A 1.408(3) . ?
S1 O4B 1.420(4) . ?
S1 O3 1.437(2) . ?
S1 O4A 1.446(3) . ?
S1 O5B 1.452(4) . ?
S1 C42B 1.767(5) . ?
S1 C42A 1.787(4) . ?
F1A C42A 1.328(4) . ?
F2A C42A 1.374(4) . ?
F3A C42A 1.348(4) . ?
F1B C42B 1.326(4) . ?
F2B C42B 1.337(4) . ?
F3B C42B 1.342(4) . ?
O1 H101 0.78(3) . ?
O1 H102 0.82(3) . ?
O2 H201 0.81(3) . ?
O2 H202 0.80(3) . ?
O6 C27 1.391(4) . ?
O6 C32 1.432(6) . ?
O7 C33 1.405(5) . ?
O7 C34 1.407(5) . ?
O8 C39 1.422(4) . ?
O8 C40 1.431(4) . ?
O9 C19 1.372(3) 2_567 ?
O9 C41 1.432(4) . ?
N1 C1 1.330(4) . ?
N1 C5 1.355(4) . ?
N2 C10 1.334(4) . ?
N2 C6 1.342(4) . ?
N3 C15 1.333(4) . ?
N3 C11 1.355(4) . ?
C1 C2 1.394(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 C16 1.495(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.490(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.493(4) . ?
C11 C12 1.385(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C24 1.499(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(4) . ?
C16 C21 1.409(4) . ?
C17 C18 1.396(4) . ?
C17 C22 1.510(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 O9 1.372(3) 2_567 ?
C19 C20 1.384(4) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C23 1.513(4) . ?
C22 H221 0.9800 . ?
C22 H222 0.9800 . ?
C22 H223 0.9800 . ?
C23 H231 0.9800 . ?
C23 H232 0.9800 . ?
C23 H233 0.9800 . ?
C24 C29 1.379(5) . ?
C24 C25 1.402(5) . ?
C25 C26 1.392(5) . ?
C25 C30 1.508(6) . ?
C26 C27 1.384(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.355(6) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 C31 1.494(6) . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C31 H311 0.9800 . ?
C31 H312 0.9800 . ?
C31 H313 0.9800 . ?
C32 C33 1.497(6) . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?
C34 C35 1.510(5) . ?
C34 H341 0.9900 . ?
C34 H342 0.9900 . ?
C35 C36 1.514(5) . ?
C35 H351 0.9900 . ?
C35 H352 0.9900 . ?
C36 C37 1.513(5) . ?
C36 H361 0.9900 . ?
C36 H362 0.9900 . ?
C37 C38 1.519(5) . ?
C37 H371 0.9900 . ?
C37 H372 0.9900 . ?
C38 C39 1.501(5) . ?
C38 H381 0.9900 . ?
C38 H382 0.9900 . ?
C39 H391 0.9900 . ?
C39 H392 0.9900 . ?
C40 C41 1.500(4) . ?
C40 H401 0.9900 . ?
C40 H402 0.9900 . ?
C41 H411 0.9900 . ?
C41 H412 0.9900 . ?
S2 O11 1.425(3) . ?
S2 O10 1.442(3) . ?
S2 O12 1.447(3) . ?
S2 C43 1.812(5) . ?
F4 C43 1.334(4) . ?
F5 C43 1.323(5) . ?
F6 C43 1.337(4) . ?
N4 C44 1.131(5) . ?
C44 C45 1.451(6) . ?
C45 H451 0.9800 . ?
C45 H452 0.9800 . ?
C45 H453 0.9800 . ?
N5 C46 1.130(6) . ?
C46 C47 1.436(7) . ?
C47 H471 0.9800 . ?
C47 H472 0.9800 . ?
C47 H473 0.9800 . ?
O13 C50 1.429(5) . ?
O13 C49 1.431(4) . ?
C48 C49 1.486(5) . ?
C48 H481 0.9800 . ?
C48 H482 0.9800 . ?
C48 H483 0.9800 . ?
C49 H491 0.9900 . ?
C49 H492 0.9900 . ?
C50 C51 1.501(7) . ?
C50 H501 0.9900 . ?
C50 H502 0.9900 . ?
C51 H511 0.9800 . ?
C51 H512 0.9800 . ?
C51 H513 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N2 164.42(10) . . ?
O1 Zn1 O2 89.70(10) . . ?
N2 Zn1 O2 105.88(10) . . ?
O1 Zn1 N3 102.89(10) . . ?
N2 Zn1 N3 76.53(9) . . ?
O2 Zn1 N3 94.20(10) . . ?
O1 Zn1 N1 102.61(9) . . ?
N2 Zn1 N1 76.66(9) . . ?
O2 Zn1 N1 94.10(10) . . ?
N3 Zn1 N1 153.17(9) . . ?
O1 Zn1 O3 79.33(9) . . ?
N2 Zn1 O3 85.09(9) . . ?
O2 Zn1 O3 168.98(9) . . ?
N3 Zn1 O3 89.30(9) . . ?
N1 Zn1 O3 87.35(9) . . ?
O5A S1 O3 120.9(3) . . ?
O4B S1 O3 124.2(5) . . ?
O5A S1 O4A 113.8(4) . . ?
O3 S1 O4A 108.9(3) . . ?
O4B S1 O5B 112.0(5) . . ?
O3 S1 O5B 106.0(4) . . ?
O4B S1 C42B 106.2(3) . . ?
O3 S1 C42B 103.72(15) . . ?
O5B S1 C42B 102.3(3) . . ?
O5A S1 C42A 105.0(2) . . ?
O3 S1 C42A 103.30(15) . . ?
O4A S1 C42A 102.7(2) . . ?
F1A C42A F3A 106.9(3) . . ?
F1A C42A F2A 104.8(3) . . ?
F3A C42A F2A 104.5(3) . . ?
F1A C42A S1 119.0(3) . . ?
F3A C42A S1 113.4(4) . . ?
F2A C42A S1 107.0(3) . . ?
F1B C42B F2B 107.1(4) . . ?
F1B C42B F3B 107.2(4) . . ?
F2B C42B F3B 106.7(4) . . ?
F1B C42B S1 102.6(4) . . ?
F2B C42B S1 117.8(4) . . ?
F3B C42B S1 114.7(6) . . ?
Zn1 O1 H101 121(3) . . ?
Zn1 O1 H102 128(3) . . ?
H101 O1 H102 110(4) . . ?
Zn1 O2 H201 128(3) . . ?
Zn1 O2 H202 115(3) . . ?
H201 O2 H202 110(5) . . ?
S1 O3 Zn1 147.25(13) . . ?
C27 O6 C32 119.8(4) . . ?
C33 O7 C34 111.9(3) . . ?
C39 O8 C40 111.7(2) . . ?
C19 O9 C41 119.6(2) 2_567 . ?
C1 N1 C5 119.4(3) . . ?
C1 N1 Zn1 125.10(19) . . ?
C5 N1 Zn1 115.47(19) . . ?
C10 N2 C6 121.8(2) . . ?
C10 N2 Zn1 118.90(19) . . ?
C6 N2 Zn1 118.46(19) . . ?
C15 N3 C11 118.9(3) . . ?
C15 N3 Zn1 125.5(2) . . ?
C11 N3 Zn1 115.66(19) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 116.7(3) . . ?
C3 C2 C16 123.2(3) . . ?
C1 C2 C16 120.1(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 C6 115.0(3) . . ?
C4 C5 C6 124.2(3) . . ?
N2 C6 C7 120.7(3) . . ?
N2 C6 C5 114.1(2) . . ?
C7 C6 C5 125.2(3) . . ?
C6 C7 C8 117.8(3) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 120.4(3) . . ?
N2 C10 C11 113.8(2) . . ?
C9 C10 C11 125.7(3) . . ?
N3 C11 C12 121.0(3) . . ?
N3 C11 C10 114.9(3) . . ?
C12 C11 C10 124.1(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 116.3(3) . . ?
C13 C14 C24 123.9(3) . . ?
C15 C14 C24 119.7(3) . . ?
N3 C15 C14 123.9(3) . . ?
N3 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C17 C16 C21 120.1(3) . . ?
C17 C16 C2 120.6(3) . . ?
C21 C16 C2 119.2(3) . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 C22 121.2(3) . . ?
C18 C17 C22 119.0(3) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
O9 C19 C20 114.7(3) 2_567 . ?
O9 C19 C18 125.2(3) 2_567 . ?
C20 C19 C18 120.1(3) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 C23 119.6(3) . . ?
C16 C21 C23 121.4(3) . . ?
C17 C22 H221 109.5 . . ?
C17 C22 H222 109.5 . . ?
H221 C22 H222 109.5 . . ?
C17 C22 H223 109.5 . . ?
H221 C22 H223 109.5 . . ?
H222 C22 H223 109.5 . . ?
C21 C23 H231 109.5 . . ?
C21 C23 H232 109.5 . . ?
H231 C23 H232 109.5 . . ?
C21 C23 H233 109.5 . . ?
H231 C23 H233 109.5 . . ?
H232 C23 H233 109.5 . . ?
C29 C24 C25 120.1(3) . . ?
C29 C24 C14 120.9(3) . . ?
C25 C24 C14 118.9(3) . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 C30 118.9(4) . . ?
C24 C25 C30 122.5(3) . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 O6 125.6(4) . . ?
C26 C27 O6 113.9(4) . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.0(4) . . ?
C24 C29 C31 121.6(3) . . ?
C28 C29 C31 118.4(4) . . ?
C25 C30 H301 109.5 . . ?
C25 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C25 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
C29 C31 H311 109.5 . . ?
C29 C31 H312 109.5 . . ?
H311 C31 H312 109.5 . . ?
C29 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
O6 C32 C33 111.8(4) . . ?
O6 C32 H321 109.3 . . ?
C33 C32 H321 109.3 . . ?
O6 C32 H322 109.3 . . ?
C33 C32 H322 109.3 . . ?
H321 C32 H322 107.9 . . ?
O7 C33 C32 109.6(3) . . ?
O7 C33 H331 109.7 . . ?
C32 C33 H331 109.7 . . ?
O7 C33 H332 109.7 . . ?
C32 C33 H332 109.7 . . ?
H331 C33 H332 108.2 . . ?
O7 C34 C35 109.3(3) . . ?
O7 C34 H341 109.8 . . ?
C35 C34 H341 109.8 . . ?
O7 C34 H342 109.8 . . ?
C35 C34 H342 109.8 . . ?
H341 C34 H342 108.3 . . ?
C34 C35 C36 114.2(3) . . ?
C34 C35 H351 108.7 . . ?
C36 C35 H351 108.7 . . ?
C34 C35 H352 108.7 . . ?
C36 C35 H352 108.7 . . ?
H351 C35 H352 107.6 . . ?
C37 C36 C35 111.6(3) . . ?
C37 C36 H361 109.3 . . ?
C35 C36 H361 109.3 . . ?
C37 C36 H362 109.3 . . ?
C35 C36 H362 109.3 . . ?
H361 C36 H362 108.0 . . ?
C36 C37 C38 114.7(3) . . ?
C36 C37 H371 108.6 . . ?
C38 C37 H371 108.6 . . ?
C36 C37 H372 108.6 . . ?
C38 C37 H372 108.6 . . ?
H371 C37 H372 107.6 . . ?
C39 C38 C37 110.5(3) . . ?
C39 C38 H381 109.5 . . ?
C37 C38 H381 109.5 . . ?
C39 C38 H382 109.5 . . ?
C37 C38 H382 109.5 . . ?
H381 C38 H382 108.1 . . ?
O8 C39 C38 110.6(3) . . ?
O8 C39 H391 109.5 . . ?
C38 C39 H391 109.5 . . ?
O8 C39 H392 109.5 . . ?
C38 C39 H392 109.5 . . ?
H391 C39 H392 108.1 . . ?
O8 C40 C41 108.9(3) . . ?
O8 C40 H401 109.9 . . ?
C41 C40 H401 109.9 . . ?
O8 C40 H402 109.9 . . ?
C41 C40 H402 109.9 . . ?
H401 C40 H402 108.3 . . ?
O9 C41 C40 111.7(3) . . ?
O9 C41 H411 109.3 . . ?
C40 C41 H411 109.3 . . ?
O9 C41 H412 109.3 . . ?
C40 C41 H412 109.3 . . ?
H411 C41 H412 107.9 . . ?
O11 S2 O10 115.90(19) . . ?
O11 S2 O12 114.89(17) . . ?
O10 S2 O12 113.86(16) . . ?
O11 S2 C43 103.81(18) . . ?
O10 S2 C43 103.09(18) . . ?
O12 S2 C43 103.0(2) . . ?
F5 C43 F4 107.9(4) . . ?
F5 C43 F6 107.1(3) . . ?
F4 C43 F6 106.8(3) . . ?
F5 C43 S2 112.3(3) . . ?
F4 C43 S2 111.2(3) . . ?
F6 C43 S2 111.3(3) . . ?
N4 C44 C45 178.9(5) . . ?
C44 C45 H451 109.5 . . ?
C44 C45 H452 109.5 . . ?
H451 C45 H452 109.5 . . ?
C44 C45 H453 109.5 . . ?
H451 C45 H453 109.5 . . ?
H452 C45 H453 109.5 . . ?
N5 C46 C47 179.2(5) . . ?
C46 C47 H471 109.5 . . ?
C46 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C46 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C50 O13 C49 112.2(3) . . ?
C49 C48 H481 109.5 . . ?
C49 C48 H482 109.5 . . ?
H481 C48 H482 109.5 . . ?
C49 C48 H483 109.5 . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?
O13 C49 C48 108.3(3) . . ?
O13 C49 H491 110.0 . . ?
C48 C49 H491 110.0 . . ?
O13 C49 H492 110.0 . . ?
C48 C49 H492 110.0 . . ?
H491 C49 H492 108.4 . . ?
O13 C50 C51 109.2(4) . . ?
O13 C50 H501 109.8 . . ?
C51 C50 H501 109.8 . . ?
O13 C50 H502 109.8 . . ?
C51 C50 H502 109.8 . . ?
H501 C50 H502 108.3 . . ?
C50 C51 H511 109.5 . . ?
C50 C51 H512 109.5 . . ?
H511 C51 H512 109.5 . . ?
C50 C51 H513 109.5 . . ?
H511 C51 H513 109.5 . . ?
H512 C51 H513 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5A S1 C42A F1A -172.1(4) . . . . ?
O3 S1 C42A F1A -44.5(4) . . . . ?
O4A S1 C42A F1A 68.7(5) . . . . ?
O5A S1 C42A F3A 60.9(4) . . . . ?
O3 S1 C42A F3A -171.5(3) . . . . ?
O4A S1 C42A F3A -58.3(4) . . . . ?
O5A S1 C42A F2A -53.7(4) . . . . ?
O3 S1 C42A F2A 73.9(3) . . . . ?
O4A S1 C42A F2A -172.9(4) . . . . ?
O4B S1 C42B F1B 57.3(6) . . . . ?
O3 S1 C42B F1B -75.0(4) . . . . ?
O5B S1 C42B F1B 174.9(5) . . . . ?
O4B S1 C42B F2B 174.5(6) . . . . ?
O3 S1 C42B F2B 42.2(5) . . . . ?
O5B S1 C42B F2B -67.9(6) . . . . ?
O4B S1 C42B F3B -58.5(6) . . . . ?
O3 S1 C42B F3B 169.1(5) . . . . ?
O5B S1 C42B F3B 59.0(6) . . . . ?
O5A S1 O3 Zn1 21.3(4) . . . . ?
O4B S1 O3 Zn1 140.8(5) . . . . ?
O4A S1 O3 Zn1 155.8(4) . . . . ?
O5B S1 O3 Zn1 9.0(4) . . . . ?
C42B S1 O3 Zn1 -98.4(3) . . . . ?
C42A S1 O3 Zn1 -95.6(3) . . . . ?
C5 N1 C1 C2 -0.5(4) . . . . ?
Zn1 N1 C1 C2 176.2(2) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N1 C1 C2 C16 -177.4(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C16 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C1 N1 C5 C4 0.2(4) . . . . ?
Zn1 N1 C5 C4 -176.9(2) . . . . ?
C1 N1 C5 C6 179.4(3) . . . . ?
Zn1 N1 C5 C6 2.4(3) . . . . ?
C3 C4 C5 N1 0.7(5) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C10 N2 C6 C7 2.8(4) . . . . ?
Zn1 N2 C6 C7 172.2(2) . . . . ?
C10 N2 C6 C5 -175.4(3) . . . . ?
Zn1 N2 C6 C5 -6.1(3) . . . . ?
N1 C5 C6 N2 2.2(4) . . . . ?
C4 C5 C6 N2 -178.5(3) . . . . ?
N1 C5 C6 C7 -175.9(3) . . . . ?
C4 C5 C6 C7 3.3(5) . . . . ?
N2 C6 C7 C8 -1.1(4) . . . . ?
C5 C6 C7 C8 176.9(3) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C6 N2 C10 C9 -2.3(4) . . . . ?
Zn1 N2 C10 C9 -171.6(2) . . . . ?
C6 N2 C10 C11 174.9(3) . . . . ?
Zn1 N2 C10 C11 5.6(3) . . . . ?
C8 C9 C10 N2 0.1(5) . . . . ?
C8 C9 C10 C11 -176.7(3) . . . . ?
C15 N3 C11 C12 0.2(4) . . . . ?
Zn1 N3 C11 C12 -179.6(2) . . . . ?
C15 N3 C11 C10 -178.3(3) . . . . ?
Zn1 N3 C11 C10 2.0(3) . . . . ?
N2 C10 C11 N3 -4.8(4) . . . . ?
C9 C10 C11 N3 172.2(3) . . . . ?
N2 C10 C11 C12 176.8(3) . . . . ?
C9 C10 C11 C12 -6.3(5) . . . . ?
N3 C11 C12 C13 -1.1(5) . . . . ?
C10 C11 C12 C13 177.3(3) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C12 C13 C14 C24 179.9(3) . . . . ?
C11 N3 C15 C14 0.6(5) . . . . ?
Zn1 N3 C15 C14 -179.7(2) . . . . ?
C13 C14 C15 N3 -0.4(5) . . . . ?
C24 C14 C15 N3 179.3(3) . . . . ?
C3 C2 C16 C17 116.0(3) . . . . ?
C1 C2 C16 C17 -66.7(4) . . . . ?
C3 C2 C16 C21 -66.7(4) . . . . ?
C1 C2 C16 C21 110.7(3) . . . . ?
C21 C16 C17 C18 0.7(4) . . . . ?
C2 C16 C17 C18 178.0(3) . . . . ?
C21 C16 C17 C22 -179.2(3) . . . . ?
C2 C16 C17 C22 -1.9(4) . . . . ?
C16 C17 C18 C19 -2.1(4) . . . . ?
C22 C17 C18 C19 177.7(3) . . . . ?
C17 C18 C19 O9 -175.8(3) . . . 2_567 ?
C17 C18 C19 C20 2.4(4) . . . . ?
O9 C19 C20 C21 177.2(3) 2_567 . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C16 -0.3(4) . . . . ?
C19 C20 C21 C23 -178.8(3) . . . . ?
C17 C16 C21 C20 0.5(4) . . . . ?
C2 C16 C21 C20 -176.8(3) . . . . ?
C17 C16 C21 C23 179.1(3) . . . . ?
C2 C16 C21 C23 1.8(4) . . . . ?
C13 C14 C24 C29 77.1(5) . . . . ?
C15 C14 C24 C29 -102.6(4) . . . . ?
C13 C14 C24 C25 -105.6(4) . . . . ?
C15 C14 C24 C25 74.7(4) . . . . ?
C29 C24 C25 C26 -0.3(5) . . . . ?
C14 C24 C25 C26 -177.6(3) . . . . ?
C29 C24 C25 C30 178.6(4) . . . . ?
C14 C24 C25 C30 1.2(5) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C30 C25 C26 C27 -177.9(4) . . . . ?
C25 C26 C27 C28 -0.5(6) . . . . ?
C25 C26 C27 O6 -178.8(3) . . . . ?
C32 O6 C27 C28 14.5(6) . . . . ?
C32 O6 C27 C26 -167.3(3) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
O6 C27 C28 C29 177.3(4) . . . . ?
C25 C24 C29 C28 -1.0(6) . . . . ?
C14 C24 C29 C28 176.3(4) . . . . ?
C25 C24 C29 C31 178.8(4) . . . . ?
C14 C24 C29 C31 -3.9(7) . . . . ?
C27 C28 C29 C24 1.5(7) . . . . ?
C27 C28 C29 C31 -178.2(5) . . . . ?
C27 O6 C32 C33 94.5(5) . . . . ?
C34 O7 C33 C32 171.7(4) . . . . ?
O6 C32 C33 O7 -79.0(5) . . . . ?
C33 O7 C34 C35 174.5(4) . . . . ?
O7 C34 C35 C36 64.3(5) . . . . ?
C34 C35 C36 C37 179.0(4) . . . . ?
C35 C36 C37 C38 -175.2(4) . . . . ?
C36 C37 C38 C39 -178.6(3) . . . . ?
C40 O8 C39 C38 179.8(3) . . . . ?
C37 C38 C39 O8 -173.9(3) . . . . ?
C39 O8 C40 C41 -179.0(3) . . . . ?
C19 O9 C41 C40 77.3(3) 2_567 . . . ?
O8 C40 C41 O9 59.2(3) . . . . ?
O11 S2 C43 F5 -58.0(3) . . . . ?
O10 S2 C43 F5 63.3(3) . . . . ?
O12 S2 C43 F5 -178.1(3) . . . . ?
O11 S2 C43 F4 -178.9(3) . . . . ?
O10 S2 C43 F4 -57.7(3) . . . . ?
O12 S2 C43 F4 61.0(3) . . . . ?
O11 S2 C43 F6 62.1(3) . . . . ?
O10 S2 C43 F6 -176.6(3) . . . . ?
O12 S2 C43 F6 -58.0(3) . . . . ?
C50 O13 C49 C48 -175.3(4) . . . . ?
C49 O13 C50 C51 -177.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H101 O8 0.78(3) 1.99(3) 2.759(3) 167(4) .
O1 H102 O12 0.82(3) 1.89(3) 2.704(3) 173(5) 2_666
O2 H201 O13 0.81(3) 1.98(3) 2.789(4) 175(5) 2_666
O2 H202 O10 0.80(3) 1.95(3) 2.741(3) 171(5) 2_666

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1437409'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;
# sg0419

# start Validation Reply Form
_vrf_CHEMW03_2-bipy              
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to handle disordered solvent, but the
sum and moiety formulae, formular weight, F(000), density and mu all
include the total estimated solvent content of the crystal.
See _refine_special_details
;
_vrf_PLAT043_2                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     340.04 Check 
RESPONSE: SQUEEZE used to handle disordered solvent, but the
sum and moiety formulae, formular weight, F(000), density and mu all
include the total estimated solvent content of the crystal.
See _refine_special_details
;
_vrf_PLAT051_2                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      30.43 %     
RESPONSE: SQUEEZE used to handle disordered solvent, but the
sum and moiety formulae, formular weight, F(000), density and mu all
include the total estimated solvent content of the crystal.
See _refine_special_details
;
_vrf_PLAT602_2                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: SQUEEZE used to handle disordered solvent, but the
sum and moiety formulae, formular weight, F(000), density and mu all
include the total estimated solvent content of the crystal.
See _refine_special_details
;
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: Not accessible because of beam stop shadow.
;
_vrf_PLAT973_2                   
;
PROBLEM: Check Calcd Positive Residual Density on      Ru       1.86 eA-3  
RESPONSE: Very thin plate with faces not readily indexed, so multi-scan
absorption correction the best that could be applied.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             04-08-02

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'C144 H144 N12 O12 Ru2 4+, 4(F6 P 1-), 11(C H2 Cl2)'
_chemical_formula_sum            'C155 H166 Cl22 F24 N12 O12 P4 Ru2'
_chemical_formula_weight         3950.91
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 148 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 152 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cl Cl 8 0.1484 0.1585
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 24 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 12 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 12 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 4 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ru Ru 2 -1.2594 0.8363
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1         '
_symmetry_space_group_name_Hall  ?
_symmetry_Int_Tables_number      2

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

_cell_length_a                   15.0040(5)
_cell_length_b                   15.1525(4)
_cell_length_c                   21.5611(7)
_cell_angle_alpha                98.4023(18)
_cell_angle_beta                 98.0121(12)
_cell_angle_gamma                108.321(2)
_cell_volume                     4513.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    267018
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2014
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.987

_exptl_special_details           
;
Solvent used: dichloromethane / diethyl ether
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 1.340(1)
Frames collected: 788
Seconds exposure per frame: 35
Degrees rotation per frame: 0.7
Crystal-Detector distance (mm): 31.5
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_diffrn_reflns_number            77052
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_full        25.094
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             15899
_reflns_number_gt                11033
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014/7 and PLATON (Spek, 2015)'

_refine_special_details          
; 
The cation sits across a crystallographic centre of inversion, while there 
are two PF6- anions in general positions, one of which is disordered.  The 
asymmetric unit also contains sufficient space for several solvent molecules, 
which, from the arrangement of residual electron density peaks, appear to be 
predominantly CH2Cl2, although inclusion of some diethyl ether at the solvent 
sites is possible, as this solvent was also used in the crystallisation 
solution.  The disorder of the solvent molecules could not be modelled 
adequately, so the SQUEEZE routine of the program PLATON was employed.  This 
procedure, which allows the disordered solvent molecules to be omitted 
entirely from the subsequent refinement model, gave better refinement 
results and there were no significant peaks of residual electron density to 
be found in the voids of the structure.  The procedure leaves a single cavity 
of 1450 Å³ per unit cell.  The electron count in the disordered region 
was calculated to be 470 e per cavity although this may be an underbound.  
Allowing for 11 CH2Cl2 molecules per cavity yields 462 e and this estimate 
was used in the subsequent calculation of the empirical formula, formula 
weight, density, linear absorption coefficient and F(000).

For the disordered PF6- anion, two sets of P- and F-atoms were defined and 
refinement of the site occupation factors led to a value of 0.60(1) for the 
major orientation.  The P-F and F...F distances were restrained tightly, 
so as to maintain octahedral geometry and uniform P-F bond lengths
;

# SQUEEZE RESULTS (Version =  10915)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.144 0.215 0.857 1450 470 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Further details included in the .fab section right at the end of this CIF
and in _refine_special_details above.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²+5.7930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15898
_refine_ls_number_parameters     930
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.33955(2) 0.17903(2) 0.74513(2) 0.03292(11) Uani 1 1 d . . . . .
O1 O -0.0079(4) -0.5571(2) 0.5963(2) 0.0877(14) Uani 1 1 d . . . . .
H1 H -0.0278 -0.5841 0.6255 0.132 Uiso 1 1 calc R U . . .
O2 O 0.9290(2) 0.7836(2) 0.75638(16) 0.0547(9) Uani 1 1 d . . . . .
H2 H 0.9141 0.8282 0.7442 0.082 Uiso 1 1 calc R U . . .
O3 O -0.0233(2) -0.0270(2) 0.18013(14) 0.0518(8) Uani 1 1 d . . . . .
O4 O 0.0838(2) 0.0728(2) 0.30585(14) 0.0523(8) Uani 1 1 d . . . . .
O5 O 0.7279(2) -0.1230(2) 0.91766(16) 0.0523(8) Uani 1 1 d . . . . .
O6 O 0.8239(2) -0.2429(2) 0.95575(15) 0.0512(8) Uani 1 1 d . . . . .
N1 N 0.2619(2) 0.0353(2) 0.72101(16) 0.0358(8) Uani 1 1 d . . . . .
N2 N 0.4174(2) 0.1331(2) 0.68988(16) 0.0352(8) Uani 1 1 d . . . . .
N3 N 0.4469(2) 0.3048(2) 0.74633(16) 0.0356(8) Uani 1 1 d . . . . .
N4 N 0.2445(2) 0.2083(2) 0.67899(16) 0.0359(8) Uani 1 1 d . . . . .
N5 N 0.2663(2) 0.2310(2) 0.80142(16) 0.0344(8) Uani 1 1 d . . . . .
N6 N 0.3979(2) 0.1598(2) 0.83306(15) 0.0347(8) Uani 1 1 d . . . . .
C1 C 0.0373(4) -0.4618(3) 0.6205(3) 0.0633(15) Uani 1 1 d . . . . .
C2 C 0.0583(4) -0.4041(4) 0.5764(3) 0.0678(16) Uani 1 1 d . . . . .
H21 H 0.0414 -0.4316 0.5321 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1033(4) -0.3073(3) 0.5960(2) 0.0556(13) Uani 1 1 d . . . . .
C4 C 0.1174(5) -0.2470(4) 0.5452(3) 0.0757(18) Uani 1 1 d . . . . .
H41 H 0.0775 -0.2846 0.5040 0.114 Uiso 1 1 calc R U . . .
H42 H 0.1848 -0.2262 0.5414 0.114 Uiso 1 1 calc R U . . .
H43 H 0.0988 -0.1914 0.5574 0.114 Uiso 1 1 calc R U . . .
C5 C 0.1286(3) -0.2671(3) 0.6614(2) 0.0455(11) Uani 1 1 d . . . . .
C6 C 0.1800(3) -0.0117(3) 0.7384(2) 0.0393(10) Uani 1 1 d . . . . .
H6 H 0.1513 0.0234 0.7642 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1366(3) -0.1082(3) 0.7204(2) 0.0452(11) Uani 1 1 d . . . . .
H7 H 0.0787 -0.1381 0.7336 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1758(3) -0.1629(3) 0.6832(2) 0.0424(11) Uani 1 1 d . . . . .
C9 C 0.2617(3) -0.1144(3) 0.6655(2) 0.0426(10) Uani 1 1 d . . . . .
H9 H 0.2924 -0.1488 0.6409 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3019(3) -0.0166(3) 0.68371(19) 0.0369(10) Uani 1 1 d . . . . .
C11 C 0.3894(3) 0.0388(3) 0.6646(2) 0.0410(10) Uani 1 1 d . . . . .
C12 C 0.4438(4) 0.0056(4) 0.6267(3) 0.0639(15) Uani 1 1 d . . . . .
H12 H 0.4260 -0.0603 0.6094 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5251(4) 0.0701(4) 0.6142(3) 0.0742(18) Uani 1 1 d . . . . .
H13 H 0.5630 0.0483 0.5882 0.089 Uiso 1 1 calc R U . . .
C14 C 0.5509(4) 0.1655(3) 0.6395(3) 0.0595(14) Uani 1 1 d . . . . .
H14 H 0.6058 0.2099 0.6305 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4961(3) 0.1958(3) 0.6782(2) 0.0415(10) Uani 1 1 d . . . . .
C16 C 0.5144(3) 0.2944(3) 0.7114(2) 0.0406(10) Uani 1 1 d . . . . .
C17 C 0.5915(3) 0.3714(3) 0.7084(2) 0.0456(11) Uani 1 1 d . . . . .
H17 H 0.6364 0.3625 0.6833 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6047(3) 0.4623(3) 0.7417(2) 0.0439(11) Uani 1 1 d . . . . .
C19 C 0.5358(3) 0.4711(3) 0.7753(2) 0.0446(11) Uani 1 1 d . . . . .
H19 H 0.5407 0.5318 0.7978 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4585(3) 0.3915(3) 0.7767(2) 0.0438(11) Uani 1 1 d . . . . .
H20 H 0.4120 0.3997 0.8006 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6903(3) 0.5456(3) 0.7414(2) 0.0448(11) Uani 1 1 d . . . . .
C22 C 0.6781(3) 0.6243(3) 0.7189(2) 0.0465(11) Uani 1 1 d . . . . .
C23 C 0.5815(4) 0.6271(4) 0.6906(3) 0.0693(16) Uani 1 1 d . . . . .
H231 H 0.5900 0.6763 0.6649 0.104 Uiso 1 1 calc R U . . .
H232 H 0.5490 0.6414 0.7251 0.104 Uiso 1 1 calc R U . . .
H233 H 0.5429 0.5653 0.6634 0.104 Uiso 1 1 calc R U . . .
C24 C 0.7581(3) 0.7035(3) 0.7225(2) 0.0506(12) Uani 1 1 d . . . . .
H24 H 0.7507 0.7572 0.7076 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8475(3) 0.7046(3) 0.7475(2) 0.0456(11) Uani 1 1 d . . . . .
C26 C 0.8600(3) 0.6265(3) 0.7681(2) 0.0490(12) Uani 1 1 d . . . . .
H26 H 0.9227 0.6275 0.7838 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7819(3) 0.5468(3) 0.7661(2) 0.0470(11) Uani 1 1 d . . . . .
C28 C 0.7987(4) 0.4667(3) 0.7945(3) 0.0641(15) Uani 1 1 d . . . . .
H281 H 0.7559 0.4497 0.8246 0.096 Uiso 1 1 calc R U . . .
H282 H 0.8654 0.4869 0.8172 0.096 Uiso 1 1 calc R U . . .
H283 H 0.7858 0.4115 0.7603 0.096 Uiso 1 1 calc R U . . .
C29 C 0.1376(4) -0.2870(3) 0.7779(2) 0.0573(13) Uani 1 1 d . . . . .
H291 H 0.2004 -0.2366 0.7875 0.086 Uiso 1 1 calc R U . . .
H292 H 0.1412 -0.3381 0.8001 0.086 Uiso 1 1 calc R U . . .
H293 H 0.0901 -0.2612 0.7923 0.086 Uiso 1 1 calc R U . . .
C30 C 0.1084(3) -0.3259(3) 0.7062(2) 0.0463(11) Uani 1 1 d . . . . .
C31 C 0.0623(4) -0.4240(3) 0.6844(3) 0.0541(13) Uani 1 1 d . . . . .
H31 H 0.0483 -0.4643 0.7143 0.065 Uiso 1 1 calc R U . . .
C32 C -0.0928(4) 0.0834(4) 0.0921(2) 0.0543(12) Uani 1 1 d . . . . .
H321 H -0.0628 0.1122 0.1375 0.065 Uiso 1 1 calc R U . . .
H322 H -0.1516 0.0995 0.0823 0.065 Uiso 1 1 calc R U . . .
C33 C -0.1206(4) -0.0225(4) 0.0835(2) 0.0573(13) Uani 1 1 d . . . . .
H331 H -0.1406 -0.0511 0.0373 0.069 Uiso 1 1 calc R U . . .
H332 H -0.1763 -0.0467 0.1038 0.069 Uiso 1 1 calc R U . . .
C34 C -0.0410(4) -0.0537(4) 0.1118(2) 0.0556(13) Uani 1 1 d . . . . .
H341 H -0.0590 -0.1235 0.0988 0.067 Uiso 1 1 calc R U . . .
H342 H 0.0178 -0.0235 0.0959 0.067 Uiso 1 1 calc R U . . .
C35 C 0.0630(4) -0.0360(4) 0.2084(2) 0.0565(13) Uani 1 1 d . . . . .
H351 H 0.1178 0.0126 0.1985 0.068 Uiso 1 1 calc R U . . .
H352 H 0.0647 -0.0993 0.1905 0.068 Uiso 1 1 calc R U . . .
C36 C 0.0717(4) -0.0242(4) 0.2792(2) 0.0563(13) Uani 1 1 d . . . . .
H361 H 0.0135 -0.0676 0.2894 0.068 Uiso 1 1 calc R U . . .
H362 H 0.1275 -0.0400 0.2979 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1011(3) 0.0979(3) 0.3720(2) 0.0476(11) Uani 1 1 d . . . . .
C38 C 0.1145(4) 0.1917(3) 0.3967(2) 0.0516(12) Uani 1 1 d . . . . .
H38 H 0.1093 0.2332 0.3685 0.062 Uiso 1 1 calc R U . . .
C39 C 0.1356(4) 0.2256(3) 0.4621(2) 0.0484(11) Uani 1 1 d . . . . .
C40 C 0.1541(5) 0.3305(4) 0.4862(3) 0.0713(17) Uani 1 1 d . . . . .
H401 H 0.1662 0.3645 0.4512 0.107 Uiso 1 1 calc R U . . .
H402 H 0.2100 0.3562 0.5213 0.107 Uiso 1 1 calc R U . . .
H403 H 0.0980 0.3382 0.5015 0.107 Uiso 1 1 calc R U . . .
C41 C 0.1396(3) 0.1620(3) 0.5037(2) 0.0434(11) Uani 1 1 d . . . . .
C42 C 0.2308(3) 0.1859(3) 0.6150(2) 0.0411(10) Uani 1 1 d . . . . .
H421 H 0.2744 0.1615 0.5967 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1563(3) 0.1963(3) 0.5739(2) 0.0419(10) Uani 1 1 d . . . . .
C44 C 0.0967(3) 0.2371(4) 0.6018(2) 0.0502(12) Uani 1 1 d . . . . .
H44 H 0.0458 0.2471 0.5757 0.060 Uiso 1 1 calc R U . . .
C45 C 0.1114(3) 0.2629(3) 0.6672(2) 0.0487(12) Uani 1 1 d . . . . .
H45 H 0.0713 0.2916 0.6863 0.058 Uiso 1 1 calc R U . . .
C46 C 0.1852(3) 0.2469(3) 0.7055(2) 0.0404(10) Uani 1 1 d . . . . .
C47 C 0.2002(3) 0.2651(3) 0.7760(2) 0.0382(10) Uani 1 1 d . . . . .
C48 C 0.1542(3) 0.3086(3) 0.8148(2) 0.0477(11) Uani 1 1 d . . . . .
H48 H 0.1064 0.3315 0.7969 0.057 Uiso 1 1 calc R U . . .
C49 C 0.1792(4) 0.3183(3) 0.8804(2) 0.0513(12) Uani 1 1 d . . . . .
H49 H 0.1504 0.3508 0.9080 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2451(4) 0.2815(3) 0.9058(2) 0.0469(11) Uani 1 1 d . . . . .
H50 H 0.2600 0.2861 0.9507 0.056 Uiso 1 1 calc R U . . .
C51 C 0.2897(3) 0.2374(3) 0.86579(19) 0.0378(10) Uani 1 1 d . . . . .
C52 C 0.3611(3) 0.1930(3) 0.8831(2) 0.0395(10) Uani 1 1 d . . . . .
C53 C 0.3879(3) 0.1793(3) 0.9438(2) 0.0448(11) Uani 1 1 d . . . . .
H53 H 0.3642 0.2046 0.9783 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4484(3) 0.1294(3) 0.9546(2) 0.0491(12) Uani 1 1 d . . . . .
H54 H 0.4663 0.1201 0.9966 0.059 Uiso 1 1 calc R U . . .
C55 C 0.4838(3) 0.0922(3) 0.9042(2) 0.0428(11) Uani 1 1 d . . . . .
C56 C 0.4572(3) 0.1125(3) 0.8449(2) 0.0383(10) Uani 1 1 d . . . . .
H56 H 0.4834 0.0910 0.8105 0.046 Uiso 1 1 calc R U . . .
C57 C 0.5458(3) 0.0334(3) 0.9103(2) 0.0429(11) Uani 1 1 d . . . . .
C58 C 0.6379(3) 0.0711(3) 0.9480(2) 0.0477(11) Uani 1 1 d . . . . .
C59 C 0.6772(4) 0.1709(3) 0.9879(3) 0.0664(15) Uani 1 1 d . . . . .
H591 H 0.6455 0.1736 1.0246 0.100 Uiso 1 1 calc R U . . .
H592 H 0.6651 0.2152 0.9618 0.100 Uiso 1 1 calc R U . . .
H593 H 0.7463 0.1883 1.0032 0.100 Uiso 1 1 calc R U . . .
C60 C 0.6959(3) 0.0160(3) 0.9485(2) 0.0489(12) Uani 1 1 d . . . . .
H60 H 0.7593 0.0423 0.9729 0.059 Uiso 1 1 calc R U . . .
C61 C 0.6637(3) -0.0767(3) 0.9142(2) 0.0438(11) Uani 1 1 d . . . . .
C62 C 0.6969(4) -0.2204(3) 0.8875(2) 0.0519(12) Uani 1 1 d . . . . .
H621 H 0.6654 -0.2293 0.8424 0.062 Uiso 1 1 calc R U . . .
H622 H 0.6504 -0.2592 0.9097 0.062 Uiso 1 1 calc R U . . .
C63 C 0.7833(4) -0.2498(4) 0.8906(2) 0.0549(13) Uani 1 1 d . . . . .
H631 H 0.7651 -0.3160 0.8669 0.066 Uiso 1 1 calc R U . . .
H632 H 0.8310 -0.2083 0.8704 0.066 Uiso 1 1 calc R U . . .
C64 C 0.9010(4) -0.2804(4) 0.9627(3) 0.0588(13) Uani 1 1 d . . . . .
H641 H 0.8749 -0.3493 0.9441 0.071 Uiso 1 1 calc R U . . .
H642 H 0.9258 -0.2729 1.0089 0.071 Uiso 1 1 calc R U . . .
C65 C 0.9837(4) -0.2347(4) 0.9319(3) 0.0570(13) Uani 1 1 d . . . . .
H651 H 0.9623 -0.2538 0.8848 0.068 Uiso 1 1 calc R U . . .
H652 H 1.0359 -0.2597 0.9439 0.068 Uiso 1 1 calc R U . . .
C66 C 1.0237(4) -0.1274(4) 0.9499(2) 0.0541(12) Uani 1 1 d . . . . .
H661 H 1.0575 -0.1080 0.9951 0.065 Uiso 1 1 calc R U . . .
H662 H 0.9700 -0.1025 0.9460 0.065 Uiso 1 1 calc R U . . .
C67 C 0.5705(3) -0.1161(3) 0.8800(2) 0.0459(11) Uani 1 1 d . . . . .
H67 H 0.5468 -0.1806 0.8583 0.055 Uiso 1 1 calc R U . . .
C68 C 0.5108(3) -0.0613(3) 0.8772(2) 0.0420(10) Uani 1 1 d . . . . .
C69 C 0.4095(4) -0.1071(4) 0.8387(3) 0.0636(14) Uani 1 1 d . . . . .
H691 H 0.4068 -0.0906 0.7964 0.095 Uiso 1 1 calc R U . . .
H692 H 0.3659 -0.0843 0.8609 0.095 Uiso 1 1 calc R U . . .
H693 H 0.3904 -0.1762 0.8339 0.095 Uiso 1 1 calc R U . . .
C70 C 0.1268(4) -0.0048(3) 0.5195(2) 0.0601(14) Uani 1 1 d . . . . .
H701 H 0.1930 -0.0019 0.5327 0.090 Uiso 1 1 calc R U . . .
H702 H 0.0882 -0.0683 0.4948 0.090 Uiso 1 1 calc R U . . .
H703 H 0.1005 0.0087 0.5576 0.090 Uiso 1 1 calc R U . . .
C71 C 0.1246(3) 0.0682(3) 0.4788(2) 0.0455(11) Uani 1 1 d . . . . .
C72 C 0.1058(3) 0.0363(3) 0.4120(2) 0.0493(12) Uani 1 1 d . . . . .
H72 H 0.0965 -0.0280 0.3946 0.059 Uiso 1 1 calc R U . . .
P1 P 0.37361(12) 0.59752(11) 0.87250(9) 0.0700(4) Uani 1 1 d . . . . .
F1 F 0.3013(3) 0.5587(3) 0.9174(2) 0.1198(15) Uani 1 1 d . . . . .
F2 F 0.4499(3) 0.6362(2) 0.83054(18) 0.0893(11) Uani 1 1 d . . . . .
F3 F 0.4277(4) 0.5298(3) 0.8933(2) 0.1129(15) Uani 1 1 d . . . . .
F4 F 0.3181(3) 0.6625(3) 0.8505(3) 0.1330(18) Uani 1 1 d . . . . .
F5 F 0.4362(3) 0.6787(3) 0.93120(19) 0.1138(14) Uani 1 1 d . . . . .
F6 F 0.3139(3) 0.5155(3) 0.8136(2) 0.1218(16) Uani 1 1 d . . . . .
P2A P 0.8430(2) 0.2470(2) 0.67297(16) 0.0623(13) Uani 0.583(9) 1 d D . P A 1
F7A F 0.7920(3) 0.2583(3) 0.7318(2) 0.0835(18) Uani 0.583(9) 1 d D . P A 1
F8A F 0.8960(4) 0.2384(5) 0.6148(2) 0.0835(18) Uani 0.583(9) 1 d D . P A 1
F9A F 0.9115(3) 0.2054(3) 0.7130(2) 0.0864(19) Uani 0.583(9) 1 d D . P A 1
F10A F 0.7746(3) 0.2887(3) 0.6330(3) 0.0864(19) Uani 0.583(9) 1 d D . P A 1
F11A F 0.7681(3) 0.1430(3) 0.6468(2) 0.0731(17) Uani 0.583(9) 1 d D . P A 1
F12A F 0.9181(3) 0.3510(3) 0.6992(3) 0.0731(17) Uani 0.583(9) 1 d D . P A 1
P2B P 0.8280(3) 0.2314(4) 0.6582(3) 0.082(2) Uani 0.417(9) 1 d D . P A 2
F7B F 0.7627(4) 0.2624(6) 0.7026(4) 0.104(3) Uani 0.417(9) 1 d D . P A 2
F8B F 0.8917(5) 0.1978(8) 0.6136(3) 0.104(3) Uani 0.417(9) 1 d D . P A 2
F9B F 0.8922(5) 0.2184(6) 0.7188(3) 0.112(3) Uani 0.417(9) 1 d D . P A 2
F10B F 0.7638(5) 0.2443(6) 0.5976(3) 0.112(3) Uani 0.417(9) 1 d D . P A 2
F11B F 0.7608(6) 0.1239(4) 0.6476(4) 0.150(5) Uani 0.417(9) 1 d D . P A 2
F12B F 0.8952(5) 0.3388(4) 0.6687(5) 0.150(5) Uani 0.417(9) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N2 1.981(3) . ?
Ru N5 1.984(3) . ?
Ru N3 2.067(3) . ?
Ru N1 2.068(3) . ?
Ru N4 2.068(3) . ?
Ru N6 2.075(3) . ?
O1 C1 1.372(6) . ?
O1 H1 0.8400 . ?
O2 C25 1.383(5) . ?
O2 H2 0.8400 . ?
O3 C35 1.408(6) . ?
O3 C34 1.433(5) . ?
O4 C37 1.386(5) . ?
O4 C36 1.442(6) . ?
O5 C61 1.359(5) . ?
O5 C62 1.421(5) . ?
O6 C63 1.426(6) . ?
O6 C64 1.441(6) . ?
N1 C6 1.347(5) . ?
N1 C10 1.368(5) . ?
N2 C15 1.344(5) . ?
N2 C11 1.360(5) . ?
N3 C20 1.326(5) . ?
N3 C16 1.376(5) . ?
N4 C42 1.343(5) . ?
N4 C46 1.353(5) . ?
N5 C47 1.344(5) . ?
N5 C51 1.365(5) . ?
N6 C56 1.327(5) . ?
N6 C52 1.381(5) . ?
C1 C31 1.364(7) . ?
C1 C2 1.384(7) . ?
C2 C3 1.379(7) . ?
C2 H21 0.9500 . ?
C3 C5 1.398(7) . ?
C3 C4 1.522(7) . ?
C4 H41 0.9800 . ?
C4 H42 0.9800 . ?
C4 H43 0.9800 . ?
C5 C30 1.408(6) . ?
C5 C8 1.484(6) . ?
C6 C7 1.370(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(6) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.470(6) . ?
C11 C12 1.382(7) . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.482(6) . ?
C16 C17 1.378(6) . ?
C17 C18 1.398(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(6) . ?
C18 C21 1.492(6) . ?
C19 C20 1.393(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C27 1.397(7) . ?
C21 C22 1.403(6) . ?
C22 C24 1.389(6) . ?
C22 C23 1.508(7) . ?
C23 H231 0.9800 . ?
C23 H232 0.9800 . ?
C23 H233 0.9800 . ?
C24 C25 1.368(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(7) . ?
C26 C27 1.383(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.511(7) . ?
C28 H281 0.9800 . ?
C28 H282 0.9800 . ?
C28 H283 0.9800 . ?
C29 C30 1.520(7) . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
C30 C31 1.403(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.501(7) . ?
C32 C66 1.531(7) 2_656 ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C33 C34 1.504(7) . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?
C34 H341 0.9900 . ?
C34 H342 0.9900 . ?
C35 C36 1.493(7) . ?
C35 H351 0.9900 . ?
C35 H352 0.9900 . ?
C36 H361 0.9900 . ?
C36 H362 0.9900 . ?
C37 C72 1.372(6) . ?
C37 C38 1.382(7) . ?
C38 C39 1.384(6) . ?
C38 H38 0.9500 . ?
C39 C41 1.417(6) . ?
C39 C40 1.520(7) . ?
C40 H401 0.9800 . ?
C40 H402 0.9800 . ?
C40 H403 0.9800 . ?
C41 C71 1.379(6) . ?
C41 C43 1.486(6) . ?
C42 C43 1.391(6) . ?
C42 H421 0.9500 . ?
C43 C44 1.390(6) . ?
C44 C45 1.375(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.477(6) . ?
C47 C48 1.377(6) . ?
C48 C49 1.386(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.467(6) . ?
C52 C53 1.380(6) . ?
C53 C54 1.368(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.397(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(6) . ?
C55 C57 1.482(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.397(6) . ?
C57 C68 1.402(6) . ?
C58 C60 1.381(6) . ?
C58 C59 1.513(6) . ?
C59 H591 0.9800 . ?
C59 H592 0.9800 . ?
C59 H593 0.9800 . ?
C60 C61 1.388(6) . ?
C60 H60 0.9500 . ?
C61 C67 1.384(6) . ?
C62 C63 1.494(7) . ?
C62 H621 0.9900 . ?
C62 H622 0.9900 . ?
C63 H631 0.9900 . ?
C63 H632 0.9900 . ?
C64 C65 1.513(7) . ?
C64 H641 0.9900 . ?
C64 H642 0.9900 . ?
C65 C66 1.514(7) . ?
C65 H651 0.9900 . ?
C65 H652 0.9900 . ?
C66 C32 1.531(7) 2_656 ?
C66 H661 0.9900 . ?
C66 H662 0.9900 . ?
C67 C68 1.401(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.515(6) . ?
C69 H691 0.9800 . ?
C69 H692 0.9800 . ?
C69 H693 0.9800 . ?
C70 C71 1.514(6) . ?
C70 H701 0.9800 . ?
C70 H702 0.9800 . ?
C70 H703 0.9800 . ?
C71 C72 1.408(6) . ?
C72 H72 0.9500 . ?
P1 F4 1.560(4) . ?
P1 F3 1.572(4) . ?
P1 F6 1.576(4) . ?
P1 F5 1.576(4) . ?
P1 F2 1.579(4) . ?
P1 F1 1.587(4) . ?
P2A F10A 1.5858(18) . ?
P2A F8A 1.5859(18) . ?
P2A F11A 1.5860(18) . ?
P2A F7A 1.5860(18) . ?
P2A F12A 1.5861(18) . ?
P2A F9A 1.5863(18) . ?
P2B F10B 1.5860(18) . ?
P2B F11B 1.5860(18) . ?
P2B F7B 1.5860(18) . ?
P2B F12B 1.5860(18) . ?
P2B F8B 1.5860(18) . ?
P2B F9B 1.5862(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru N5 177.32(14) . . ?
N2 Ru N3 79.09(14) . . ?
N5 Ru N3 98.25(14) . . ?
N2 Ru N1 79.05(14) . . ?
N5 Ru N1 103.62(14) . . ?
N3 Ru N1 158.12(14) . . ?
N2 Ru N4 101.59(14) . . ?
N5 Ru N4 78.76(14) . . ?
N3 Ru N4 91.86(13) . . ?
N1 Ru N4 91.77(13) . . ?
N2 Ru N6 100.58(14) . . ?
N5 Ru N6 79.26(14) . . ?
N3 Ru N6 95.74(13) . . ?
N1 Ru N6 88.99(13) . . ?
N4 Ru N6 157.56(13) . . ?
C1 O1 H1 109.5 . . ?
C25 O2 H2 109.5 . . ?
C35 O3 C34 111.5(4) . . ?
C37 O4 C36 116.4(3) . . ?
C61 O5 C62 118.6(4) . . ?
C63 O6 C64 113.0(4) . . ?
C6 N1 C10 117.8(3) . . ?
C6 N1 Ru 128.2(3) . . ?
C10 N1 Ru 114.1(3) . . ?
C15 N2 C11 121.8(4) . . ?
C15 N2 Ru 119.3(3) . . ?
C11 N2 Ru 118.9(3) . . ?
C20 N3 C16 117.7(4) . . ?
C20 N3 Ru 128.3(3) . . ?
C16 N3 Ru 114.1(3) . . ?
C42 N4 C46 118.5(4) . . ?
C42 N4 Ru 127.5(3) . . ?
C46 N4 Ru 113.6(3) . . ?
C47 N5 C51 121.7(4) . . ?
C47 N5 Ru 119.4(3) . . ?
C51 N5 Ru 118.7(3) . . ?
C56 N6 C52 118.1(4) . . ?
C56 N6 Ru 128.0(3) . . ?
C52 N6 Ru 113.6(3) . . ?
C31 C1 O1 122.8(5) . . ?
C31 C1 C2 120.5(5) . . ?
O1 C1 C2 116.7(5) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 H21 119.5 . . ?
C1 C2 H21 119.5 . . ?
C2 C3 C5 119.4(5) . . ?
C2 C3 C4 118.4(5) . . ?
C5 C3 C4 122.1(4) . . ?
C3 C4 H41 109.5 . . ?
C3 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
C3 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
C3 C5 C30 119.7(4) . . ?
C3 C5 C8 120.0(4) . . ?
C30 C5 C8 120.4(4) . . ?
N1 C6 C7 122.5(4) . . ?
N1 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 116.5(4) . . ?
C7 C8 C5 122.2(4) . . ?
C9 C8 C5 121.3(4) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N1 C10 C9 121.8(4) . . ?
N1 C10 C11 115.3(3) . . ?
C9 C10 C11 123.0(4) . . ?
N2 C11 C12 119.6(4) . . ?
N2 C11 C10 112.6(4) . . ?
C12 C11 C10 127.8(4) . . ?
C11 C12 C13 118.9(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N2 C15 C14 120.3(4) . . ?
N2 C15 C16 112.9(4) . . ?
C14 C15 C16 126.8(4) . . ?
N3 C16 C17 121.2(4) . . ?
N3 C16 C15 114.6(4) . . ?
C17 C16 C15 124.2(4) . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 116.7(4) . . ?
C19 C18 C21 121.6(4) . . ?
C17 C18 C21 121.7(4) . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N3 C20 C19 123.0(4) . . ?
N3 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C27 C21 C22 120.2(4) . . ?
C27 C21 C18 119.9(4) . . ?
C22 C21 C18 119.8(4) . . ?
C24 C22 C21 119.1(4) . . ?
C24 C22 C23 117.9(4) . . ?
C21 C22 C23 123.0(4) . . ?
C22 C23 H231 109.5 . . ?
C22 C23 H232 109.5 . . ?
H231 C23 H232 109.5 . . ?
C22 C23 H233 109.5 . . ?
H231 C23 H233 109.5 . . ?
H232 C23 H233 109.5 . . ?
C25 C24 C22 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C22 C24 H24 119.8 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 O2 123.0(4) . . ?
C26 C25 O2 116.2(4) . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C21 119.0(4) . . ?
C26 C27 C28 118.4(4) . . ?
C21 C27 C28 122.4(4) . . ?
C27 C28 H281 109.5 . . ?
C27 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C27 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C30 C29 H291 109.5 . . ?
C30 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C30 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C31 C30 C5 119.3(4) . . ?
C31 C30 C29 118.5(4) . . ?
C5 C30 C29 122.1(4) . . ?
C1 C31 C30 120.1(5) . . ?
C1 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C66 114.3(4) . 2_656 ?
C33 C32 H321 108.7 . . ?
C66 C32 H321 108.7 2_656 . ?
C33 C32 H322 108.7 . . ?
C66 C32 H322 108.7 2_656 . ?
H321 C32 H322 107.6 . . ?
C32 C33 C34 113.1(4) . . ?
C32 C33 H331 109.0 . . ?
C34 C33 H331 109.0 . . ?
C32 C33 H332 109.0 . . ?
C34 C33 H332 109.0 . . ?
H331 C33 H332 107.8 . . ?
O3 C34 C33 109.2(4) . . ?
O3 C34 H341 109.8 . . ?
C33 C34 H341 109.8 . . ?
O3 C34 H342 109.8 . . ?
C33 C34 H342 109.8 . . ?
H341 C34 H342 108.3 . . ?
O3 C35 C36 110.5(4) . . ?
O3 C35 H351 109.5 . . ?
C36 C35 H351 109.5 . . ?
O3 C35 H352 109.5 . . ?
C36 C35 H352 109.5 . . ?
H351 C35 H352 108.1 . . ?
O4 C36 C35 109.0(4) . . ?
O4 C36 H361 109.9 . . ?
C35 C36 H361 109.9 . . ?
O4 C36 H362 109.9 . . ?
C35 C36 H362 109.9 . . ?
H361 C36 H362 108.3 . . ?
C72 C37 C38 120.4(4) . . ?
C72 C37 O4 124.0(4) . . ?
C38 C37 O4 115.6(4) . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C41 119.0(4) . . ?
C38 C39 C40 118.0(4) . . ?
C41 C39 C40 122.9(4) . . ?
C39 C40 H401 109.5 . . ?
C39 C40 H402 109.5 . . ?
H401 C40 H402 109.5 . . ?
C39 C40 H403 109.5 . . ?
H401 C40 H403 109.5 . . ?
H402 C40 H403 109.5 . . ?
C71 C41 C39 120.0(4) . . ?
C71 C41 C43 120.5(4) . . ?
C39 C41 C43 119.5(4) . . ?
N4 C42 C43 123.7(4) . . ?
N4 C42 H421 118.1 . . ?
C43 C42 H421 118.1 . . ?
C44 C43 C42 116.9(4) . . ?
C44 C43 C41 121.9(4) . . ?
C42 C43 C41 121.1(4) . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
N4 C46 C45 120.8(4) . . ?
N4 C46 C47 116.2(4) . . ?
C45 C46 C47 122.9(4) . . ?
N5 C47 C48 120.4(4) . . ?
N5 C47 C46 111.6(4) . . ?
C48 C47 C46 128.0(4) . . ?
C47 C48 C49 118.6(4) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C50 C49 C48 120.6(4) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.6(4) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
N5 C51 C50 119.0(4) . . ?
N5 C51 C52 112.8(4) . . ?
C50 C51 C52 128.2(4) . . ?
C53 C52 N6 120.3(4) . . ?
C53 C52 C51 124.2(4) . . ?
N6 C52 C51 115.4(4) . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.2(4) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 116.2(4) . . ?
C56 C55 C57 119.4(4) . . ?
C54 C55 C57 124.4(4) . . ?
N6 C56 C55 124.6(4) . . ?
N6 C56 H56 117.7 . . ?
C55 C56 H56 117.7 . . ?
C58 C57 C68 120.1(4) . . ?
C58 C57 C55 121.0(4) . . ?
C68 C57 C55 118.9(4) . . ?
C60 C58 C57 119.1(4) . . ?
C60 C58 C59 118.6(4) . . ?
C57 C58 C59 122.3(4) . . ?
C58 C59 H591 109.5 . . ?
C58 C59 H592 109.5 . . ?
H591 C59 H592 109.5 . . ?
C58 C59 H593 109.5 . . ?
H591 C59 H593 109.5 . . ?
H592 C59 H593 109.5 . . ?
C58 C60 C61 121.6(4) . . ?
C58 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
O5 C61 C67 124.6(4) . . ?
O5 C61 C60 116.1(4) . . ?
C67 C61 C60 119.3(4) . . ?
O5 C62 C63 107.6(4) . . ?
O5 C62 H621 110.2 . . ?
C63 C62 H621 110.2 . . ?
O5 C62 H622 110.2 . . ?
C63 C62 H622 110.2 . . ?
H621 C62 H622 108.5 . . ?
O6 C63 C62 109.5(4) . . ?
O6 C63 H631 109.8 . . ?
C62 C63 H631 109.8 . . ?
O6 C63 H632 109.8 . . ?
C62 C63 H632 109.8 . . ?
H631 C63 H632 108.2 . . ?
O6 C64 C65 115.1(4) . . ?
O6 C64 H641 108.5 . . ?
C65 C64 H641 108.5 . . ?
O6 C64 H642 108.5 . . ?
C65 C64 H642 108.5 . . ?
H641 C64 H642 107.5 . . ?
C64 C65 C66 114.6(4) . . ?
C64 C65 H651 108.6 . . ?
C66 C65 H651 108.6 . . ?
C64 C65 H652 108.6 . . ?
C66 C65 H652 108.6 . . ?
H651 C65 H652 107.6 . . ?
C65 C66 C32 112.7(4) . 2_656 ?
C65 C66 H661 109.0 . . ?
C32 C66 H661 109.0 2_656 . ?
C65 C66 H662 109.0 . . ?
C32 C66 H662 109.0 2_656 . ?
H661 C66 H662 107.8 . . ?
C61 C67 C68 120.3(4) . . ?
C61 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C57 119.4(4) . . ?
C67 C68 C69 118.5(4) . . ?
C57 C68 C69 122.1(4) . . ?
C68 C69 H691 109.5 . . ?
C68 C69 H692 109.5 . . ?
H691 C69 H692 109.5 . . ?
C68 C69 H693 109.5 . . ?
H691 C69 H693 109.5 . . ?
H692 C69 H693 109.5 . . ?
C71 C70 H701 109.5 . . ?
C71 C70 H702 109.5 . . ?
H701 C70 H702 109.5 . . ?
C71 C70 H703 109.5 . . ?
H701 C70 H703 109.5 . . ?
H702 C70 H703 109.5 . . ?
C41 C71 C72 119.6(4) . . ?
C41 C71 C70 123.6(4) . . ?
C72 C71 C70 116.9(4) . . ?
C37 C72 C71 120.2(4) . . ?
C37 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
F4 P1 F3 178.5(3) . . ?
F4 P1 F6 90.8(3) . . ?
F3 P1 F6 87.8(3) . . ?
F4 P1 F5 90.7(3) . . ?
F3 P1 F5 90.8(3) . . ?
F6 P1 F5 178.2(3) . . ?
F4 P1 F2 90.1(2) . . ?
F3 P1 F2 90.1(2) . . ?
F6 P1 F2 89.0(2) . . ?
F5 P1 F2 89.8(2) . . ?
F4 P1 F1 92.2(3) . . ?
F3 P1 F1 87.7(3) . . ?
F6 P1 F1 92.8(3) . . ?
F5 P1 F1 88.3(3) . . ?
F2 P1 F1 177.0(3) . . ?
F10A P2A F8A 90.01(4) . . ?
F10A P2A F11A 90.02(4) . . ?
F8A P2A F11A 91.5(3) . . ?
F10A P2A F7A 89.99(4) . . ?
F8A P2A F7A 178.5(3) . . ?
F11A P2A F7A 90.02(5) . . ?
F10A P2A F12A 90.01(4) . . ?
F8A P2A F12A 88.5(3) . . ?
F11A P2A F12A 179.95(9) . . ?
F7A P2A F12A 90.03(5) . . ?
F10A P2A F9A 179.97(6) . . ?
F8A P2A F9A 90.01(4) . . ?
F11A P2A F9A 90.00(4) . . ?
F7A P2A F9A 89.99(4) . . ?
F12A P2A F9A 89.97(4) . . ?
F10B P2B F11B 90.00(4) . . ?
F10B P2B F7B 90.00(4) . . ?
F11B P2B F7B 90.01(5) . . ?
F10B P2B F12B 90.00(4) . . ?
F11B P2B F12B 179.97(10) . . ?
F7B P2B F12B 90.01(5) . . ?
F10B P2B F8B 90.00(4) . . ?
F11B P2B F8B 88.6(5) . . ?
F7B P2B F8B 178.6(5) . . ?
F12B P2B F8B 91.4(5) . . ?
F10B P2B F9B 180.0(3) . . ?
F11B P2B F9B 90.00(4) . . ?
F7B P2B F9B 90.00(4) . . ?
F12B P2B F9B 89.99(4) . . ?
F8B P2B F9B 90.00(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 C1 C2 C3 -1.0(10) . . . . ?
O1 C1 C2 C3 179.7(6) . . . . ?
C1 C2 C3 C5 0.4(9) . . . . ?
C1 C2 C3 C4 -175.3(6) . . . . ?
C2 C3 C5 C30 0.5(8) . . . . ?
C4 C3 C5 C30 176.0(5) . . . . ?
C2 C3 C5 C8 -179.1(5) . . . . ?
C4 C3 C5 C8 -3.6(8) . . . . ?
C10 N1 C6 C7 0.2(6) . . . . ?
Ru N1 C6 C7 -178.3(3) . . . . ?
N1 C6 C7 C8 0.5(7) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C6 C7 C8 C5 -178.1(4) . . . . ?
C3 C5 C8 C7 121.5(5) . . . . ?
C30 C5 C8 C7 -58.1(6) . . . . ?
C3 C5 C8 C9 -56.8(6) . . . . ?
C30 C5 C8 C9 123.6(5) . . . . ?
C7 C8 C9 C10 -1.7(6) . . . . ?
C5 C8 C9 C10 176.7(4) . . . . ?
C6 N1 C10 C9 -1.7(6) . . . . ?
Ru N1 C10 C9 177.1(3) . . . . ?
C6 N1 C10 C11 178.2(4) . . . . ?
Ru N1 C10 C11 -3.1(5) . . . . ?
C8 C9 C10 N1 2.4(7) . . . . ?
C8 C9 C10 C11 -177.4(4) . . . . ?
C15 N2 C11 C12 1.2(7) . . . . ?
Ru N2 C11 C12 -179.1(4) . . . . ?
C15 N2 C11 C10 179.8(4) . . . . ?
Ru N2 C11 C10 -0.5(5) . . . . ?
N1 C10 C11 N2 2.4(5) . . . . ?
C9 C10 C11 N2 -177.8(4) . . . . ?
N1 C10 C11 C12 -179.2(5) . . . . ?
C9 C10 C11 C12 0.7(8) . . . . ?
N2 C11 C12 C13 -1.4(8) . . . . ?
C10 C11 C12 C13 -179.8(5) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C12 C13 C14 C15 1.1(10) . . . . ?
C11 N2 C15 C14 0.2(7) . . . . ?
Ru N2 C15 C14 -179.5(4) . . . . ?
C11 N2 C15 C16 -178.9(4) . . . . ?
Ru N2 C15 C16 1.4(5) . . . . ?
C13 C14 C15 N2 -1.3(8) . . . . ?
C13 C14 C15 C16 177.6(5) . . . . ?
C20 N3 C16 C17 0.2(6) . . . . ?
Ru N3 C16 C17 -178.8(3) . . . . ?
C20 N3 C16 C15 -179.3(4) . . . . ?
Ru N3 C16 C15 1.7(5) . . . . ?
N2 C15 C16 N3 -2.0(5) . . . . ?
C14 C15 C16 N3 179.1(5) . . . . ?
N2 C15 C16 C17 178.5(4) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
N3 C16 C17 C18 1.2(7) . . . . ?
C15 C16 C17 C18 -179.3(4) . . . . ?
C16 C17 C18 C19 -2.1(7) . . . . ?
C16 C17 C18 C21 177.1(4) . . . . ?
C17 C18 C19 C20 1.6(7) . . . . ?
C21 C18 C19 C20 -177.5(4) . . . . ?
C16 N3 C20 C19 -0.7(6) . . . . ?
Ru N3 C20 C19 178.2(3) . . . . ?
C18 C19 C20 N3 -0.2(7) . . . . ?
C19 C18 C21 C27 117.7(5) . . . . ?
C17 C18 C21 C27 -61.4(6) . . . . ?
C19 C18 C21 C22 -59.4(6) . . . . ?
C17 C18 C21 C22 121.5(5) . . . . ?
C27 C21 C22 C24 -1.0(7) . . . . ?
C18 C21 C22 C24 176.1(4) . . . . ?
C27 C21 C22 C23 178.9(5) . . . . ?
C18 C21 C22 C23 -4.0(7) . . . . ?
C21 C22 C24 C25 0.2(7) . . . . ?
C23 C22 C24 C25 -179.7(5) . . . . ?
C22 C24 C25 C26 1.5(7) . . . . ?
C22 C24 C25 O2 -175.5(4) . . . . ?
C24 C25 C26 C27 -2.4(7) . . . . ?
O2 C25 C26 C27 174.8(4) . . . . ?
C25 C26 C27 C21 1.6(7) . . . . ?
C25 C26 C27 C28 -174.7(5) . . . . ?
C22 C21 C27 C26 0.1(7) . . . . ?
C18 C21 C27 C26 -177.0(4) . . . . ?
C22 C21 C27 C28 176.2(5) . . . . ?
C18 C21 C27 C28 -0.9(7) . . . . ?
C3 C5 C30 C31 -0.7(7) . . . . ?
C8 C5 C30 C31 178.9(4) . . . . ?
C3 C5 C30 C29 177.6(5) . . . . ?
C8 C5 C30 C29 -2.9(7) . . . . ?
O1 C1 C31 C30 180.0(5) . . . . ?
C2 C1 C31 C30 0.8(9) . . . . ?
C5 C30 C31 C1 0.1(8) . . . . ?
C29 C30 C31 C1 -178.2(5) . . . . ?
C66 C32 C33 C34 72.2(5) 2_656 . . . ?
C35 O3 C34 C33 -167.4(4) . . . . ?
C32 C33 C34 O3 68.8(5) . . . . ?
C34 O3 C35 C36 -170.2(4) . . . . ?
C37 O4 C36 C35 -174.8(4) . . . . ?
O3 C35 C36 O4 -67.9(5) . . . . ?
C36 O4 C37 C72 -0.8(7) . . . . ?
C36 O4 C37 C38 178.6(4) . . . . ?
C72 C37 C38 C39 1.8(8) . . . . ?
O4 C37 C38 C39 -177.8(4) . . . . ?
C37 C38 C39 C41 -2.4(8) . . . . ?
C37 C38 C39 C40 177.2(5) . . . . ?
C38 C39 C41 C71 1.4(7) . . . . ?
C40 C39 C41 C71 -178.2(5) . . . . ?
C38 C39 C41 C43 -176.3(4) . . . . ?
C40 C39 C41 C43 4.1(7) . . . . ?
C46 N4 C42 C43 -2.8(6) . . . . ?
Ru N4 C42 C43 170.6(3) . . . . ?
N4 C42 C43 C44 3.5(6) . . . . ?
N4 C42 C43 C41 -174.2(4) . . . . ?
C71 C41 C43 C44 -120.8(5) . . . . ?
C39 C41 C43 C44 56.9(6) . . . . ?
C71 C41 C43 C42 56.9(6) . . . . ?
C39 C41 C43 C42 -125.4(5) . . . . ?
C42 C43 C44 C45 -1.6(7) . . . . ?
C41 C43 C44 C45 176.2(4) . . . . ?
C43 C44 C45 C46 -0.9(7) . . . . ?
C42 N4 C46 C45 0.2(6) . . . . ?
Ru N4 C46 C45 -174.2(3) . . . . ?
C42 N4 C46 C47 176.7(4) . . . . ?
Ru N4 C46 C47 2.3(5) . . . . ?
C44 C45 C46 N4 1.7(7) . . . . ?
C44 C45 C46 C47 -174.6(4) . . . . ?
C51 N5 C47 C48 0.4(6) . . . . ?
Ru N5 C47 C48 -174.6(3) . . . . ?
C51 N5 C47 C46 -178.1(4) . . . . ?
Ru N5 C47 C46 6.9(4) . . . . ?
N4 C46 C47 N5 -5.8(5) . . . . ?
C45 C46 C47 N5 170.6(4) . . . . ?
N4 C46 C47 C48 175.8(4) . . . . ?
C45 C46 C47 C48 -7.8(7) . . . . ?
N5 C47 C48 C49 1.5(7) . . . . ?
C46 C47 C48 C49 179.8(4) . . . . ?
C47 C48 C49 C50 -3.0(7) . . . . ?
C48 C49 C50 C51 2.5(7) . . . . ?
C47 N5 C51 C50 -0.9(6) . . . . ?
Ru N5 C51 C50 174.1(3) . . . . ?
C47 N5 C51 C52 178.1(4) . . . . ?
Ru N5 C51 C52 -6.8(4) . . . . ?
C49 C50 C51 N5 -0.6(6) . . . . ?
C49 C50 C51 C52 -179.5(4) . . . . ?
C56 N6 C52 C53 1.7(6) . . . . ?
Ru N6 C52 C53 175.4(3) . . . . ?
C56 N6 C52 C51 -175.0(4) . . . . ?
Ru N6 C52 C51 -1.3(4) . . . . ?
N5 C51 C52 C53 -171.5(4) . . . . ?
C50 C51 C52 C53 7.5(7) . . . . ?
N5 C51 C52 N6 5.1(5) . . . . ?
C50 C51 C52 N6 -176.0(4) . . . . ?
N6 C52 C53 C54 -2.5(7) . . . . ?
C51 C52 C53 C54 173.9(4) . . . . ?
C52 C53 C54 C55 0.2(7) . . . . ?
C53 C54 C55 C56 2.6(7) . . . . ?
C53 C54 C55 C57 -176.9(4) . . . . ?
C52 N6 C56 C55 1.3(6) . . . . ?
Ru N6 C56 C55 -171.3(3) . . . . ?
C54 C55 C56 N6 -3.5(6) . . . . ?
C57 C55 C56 N6 176.0(4) . . . . ?
C56 C55 C57 C58 115.4(5) . . . . ?
C54 C55 C57 C58 -65.1(6) . . . . ?
C56 C55 C57 C68 -64.2(6) . . . . ?
C54 C55 C57 C68 115.3(5) . . . . ?
C68 C57 C58 C60 4.4(7) . . . . ?
C55 C57 C58 C60 -175.2(4) . . . . ?
C68 C57 C58 C59 -176.2(5) . . . . ?
C55 C57 C58 C59 4.2(7) . . . . ?
C57 C58 C60 C61 -2.1(7) . . . . ?
C59 C58 C60 C61 178.5(5) . . . . ?
C62 O5 C61 C67 -3.8(7) . . . . ?
C62 O5 C61 C60 175.3(4) . . . . ?
C58 C60 C61 O5 179.0(4) . . . . ?
C58 C60 C61 C67 -1.8(7) . . . . ?
C61 O5 C62 C63 172.2(4) . . . . ?
C64 O6 C63 C62 173.2(4) . . . . ?
O5 C62 C63 O6 63.9(5) . . . . ?
C63 O6 C64 C65 57.9(6) . . . . ?
O6 C64 C65 C66 51.4(6) . . . . ?
C64 C65 C66 C32 -168.5(4) . . . 2_656 ?
O5 C61 C67 C68 -177.4(4) . . . . ?
C60 C61 C67 C68 3.5(7) . . . . ?
C61 C67 C68 C57 -1.2(7) . . . . ?
C61 C67 C68 C69 179.5(4) . . . . ?
C58 C57 C68 C67 -2.8(7) . . . . ?
C55 C57 C68 C67 176.8(4) . . . . ?
C58 C57 C68 C69 176.5(5) . . . . ?
C55 C57 C68 C69 -3.9(7) . . . . ?
C39 C41 C71 C72 0.3(7) . . . . ?
C43 C41 C71 C72 178.0(4) . . . . ?
C39 C41 C71 C70 -179.5(5) . . . . ?
C43 C41 C71 C70 -1.8(7) . . . . ?
C38 C37 C72 C71 0.0(7) . . . . ?
O4 C37 C72 C71 179.4(4) . . . . ?
C41 C71 C72 C37 -1.0(7) . . . . ?
C70 C71 C72 C37 178.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 F12B 0.84 1.83 2.636(8) 161.7 1_445
O1 H1 F12A 0.84 2.11 2.951(6) 177.6 1_445
O1 H1 F8A 0.84 2.53 3.091(8) 125.2 1_445
O2 H2 O4 0.84 1.97 2.759(4) 156.8 2_666

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.072



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