# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

data_global

_publ_contact_author_name        'Dr. Garry Hanan'
_publ_contact_author_address     
;
    Département de Chimie
    Université de Montréal
    C.P. 6128, Succ. Centre-ville
    Montréal, Québec
    Canada H3C 3J7

;


_publ_contact_author_phone       '+1 514 340 5156'
_publ_contact_author_fax         '+1 514 343 7586'
_publ_contact_author_email       garry.hanan@umontreal.ca
_publ_section_title              
;
amn101
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address


'Pal, Amlan K.'
;
       Département de Chimie
       Université de Montréal
       C.P. 6128, Succ. Centre-ville,
       Montréal, Québec
       Canada H3C 3J7
;
'Hanan, Garry S.'
;
       Département de Chimie
       Université de Montréal
       C.P. 6128, Succ. Centre-ville,
       Montréal, Québec
       Canada H3C 3J7
;



_publ_section_abstract           
;
 Here should be written a short abstract
;


_publ_section_comment            
;
 Here should be written the text  of the article
;





_publ_section_exptl_prep         
;
 Small details about the preparation of the compound.
;




_publ_section_exptl_refinement   
;

All non-H atoms were refined by full-matrix least-squares
with anisotropic displacement parameters. The H atoms were 
generated geometrically (C-H 0.95 to 0.98Å)
and were included in the refinement in the riding model approximation; 
their temperature factors were set to 1.5 times those of the 
equivalent isotropic temperature factors of the parent site (methyl) 
and 1.2 times for others. 


;


# start Validation Reply Form
_vrf_PLAT094_amn101              
;
PROBLEM:  Ratio of Max/Min residual density
RESPONSE: The highest Q-peaks (Q1 to Q4) were found close to
Ru-atoms (@ 1.24-1.25 A from Ru-atoms).
;
_vrf_PLAT230_amn101              
;
PROBLEM:  Hirshfeld Test Diff for C39-C40
RESPONSE: The relevant atom sites and connectivities were checked, no
ambiguity was found.
;
_vrf_PLAT244_amn101              
;
PROBLEM:  Low   'Solvent' Ueq
RESPONSE: Comes from the normal high temperature behaviour of the solvent
molecule.
;
_vrf_PLAT231_amn101              
;
PROBLEM:  Hirshfeld Test P2-F8
RESPONSE: The relevant atom sites and connectivities were checked, no
ambiguity was found. Comes from the normal high temperature behaviour of
the anion molecule(s).
;
_vrf_PLAT232_amn101              
;
PROBLEM:  Hirshfeld Test Ru2-N16
RESPONSE: The relevant atom sites and connectivities were checked, no
ambiguity was found. Comes from the difference in electronic densities
between the adjacent atoms.
;
# end Validation Reply Form


_publ_section_table_legends      
;

;




_publ_section_acknowledgements   
;

;




_publ_section_references         
;

  APEX2 (2007) version 2.4-0; Bruker Molecular Analysis Research Tool.
  Bruker AXS Inc., Madison, WI 53719-1173. 

  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

  Sheldrick, G.M. (2004). SADABS, Bruker Area Detector Absorption Corrections.
  Bruker AXS Inc., Madison, WI 53719-1173.

  SHELXTL (2001) version 6.12; Bruker Analytical X-ray Systems Inc., 
  Madison, WI 53719-1173. 

  Spek, A.L. (2008). PLATON, A Multipurpose Crystallographic Tool,
  Utrecht University, Utrecht, The Netherlands.

  Maris, T. (2004). UdMX, University of Montréal, Montréal, QC, Canada.

  XPREP (2005) Version 2005/2; X-ray data Preparation and Reciprocal space
  Exploration Program.  Bruker AXS Inc., Madison, WI 53719-1173.
;

# ========================================================
#                     STRUCTURAL DATA                     
# ========================================================     
data_amn101

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H58 N16 Ru2, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C62 H64 F24 N18 P4 Ru2'
_chemical_formula_weight         1843.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc
_symmetry_space_group_name_Hall  C-2yc

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

_cell_length_a                   22.038(2)
_cell_length_b                   14.0363(13)
_cell_length_c                   25.925(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.384(2)
_cell_angle_gamma                90.00
_cell_volume                     7415.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9344
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      69.21

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      1.651
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3704
_exptl_absorpt_coefficient_mu    5.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2593
_exptl_absorpt_correction_T_max  0.4938
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108217
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         69.69
_reflns_number_total             13692
_reflns_number_gt                13608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0742P)²+5.6891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.108(5)
_refine_ls_number_reflns         13692
_refine_ls_number_parameters     993
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.333814(10) 0.434871(16) 0.121773(10) 0.02659(7) Uani 1 1 d . . .
Ru2 Ru 0.044447(11) 0.45481(2) 0.029862(10) 0.03257(7) Uani 1 1 d . . .
N1 N 0.24849(13) 0.4876(2) 0.05981(12) 0.0280(6) Uani 1 1 d . . .
N2 N 0.13211(14) 0.4935(2) 0.02242(12) 0.0303(6) Uani 1 1 d . . .
N3 N 0.37818(15) 0.56518(19) 0.14937(13) 0.0272(6) Uani 1 1 d . . .
N4 N 0.42351(15) 0.3926(2) 0.17938(13) 0.0318(6) Uani 1 1 d . . .
N5 N 0.29818(15) 0.4195(3) 0.18384(14) 0.0344(7) Uani 1 1 d . . .
N6 N 0.29359(15) 0.2991(2) 0.10441(14) 0.0372(7) Uani 1 1 d . . .
N7 N 0.31016(16) 0.5697(2) 0.01598(13) 0.0310(6) Uani 1 1 d . . .
N8 N 0.39734(16) 0.5212(3) -0.00760(15) 0.0399(7) Uani 1 1 d . . .
N9 N 0.37117(17) 0.4348(2) 0.05855(14) 0.0324(7) Uani 1 1 d . . .
N10 N 0.00590(15) 0.3872(2) -0.04646(13) 0.0331(6) Uani 1 1 d . . .
N11 N -0.04897(15) 0.4251(2) 0.02520(14) 0.0354(7) Uani 1 1 d . . .
N12 N 0.07559(16) 0.3308(3) 0.07510(15) 0.0469(9) Uani 1 1 d . . .
N13 N 0.07966(16) 0.5081(3) 0.10997(14) 0.0462(9) Uani 1 1 d . . .
N14 N 0.07302(16) 0.5692(2) -0.06429(13) 0.0328(6) Uani 1 1 d . . .
N15 N -0.01600(18) 0.6731(3) -0.09233(17) 0.0470(9) Uani 1 1 d . . .
N16 N 0.00986(16) 0.5848(3) -0.01040(15) 0.0383(7) Uani 1 1 d . . .
C1 C 0.18990(18) 0.4676(3) 0.06048(15) 0.0297(7) Uani 1 1 d . . .
H1 H 0.1892 0.4314 0.0912 0.036 Uiso 1 1 calc R . .
C2 C 0.13232(18) 0.5463(2) -0.02132(15) 0.0302(7) Uani 1 1 d . . .
C3 C 0.19173(19) 0.5713(3) -0.02436(15) 0.0322(7) Uani 1 1 d . . .
H3 H 0.1926 0.6094 -0.0544 0.039 Uiso 1 1 calc R . .
C4 C 0.24949(17) 0.5406(2) 0.01641(15) 0.0293(7) Uani 1 1 d . . .
C5 C 0.34952(18) 0.6517(2) 0.13640(15) 0.0311(7) Uani 1 1 d . . .
H5 H 0.3047 0.6549 0.1119 0.037 Uiso 1 1 calc R . .
C6 C 0.3821(2) 0.7347(3) 0.15689(18) 0.0407(8) Uani 1 1 d . . .
H6 H 0.3603 0.7943 0.1467 0.049 Uiso 1 1 calc R . .
C7 C 0.4474(2) 0.7308(3) 0.1927(2) 0.0547(12) Uani 1 1 d . . .
H7 H 0.4715 0.7875 0.2068 0.066 Uiso 1 1 calc R . .
C8 C 0.4765(2) 0.6426(3) 0.2073(2) 0.0521(12) Uani 1 1 d . . .
H8 H 0.5209 0.6381 0.2327 0.062 Uiso 1 1 calc R . .
C9 C 0.44144(19) 0.5609(3) 0.18524(17) 0.0337(8) Uani 1 1 d . . .
C10 C 0.46732(19) 0.4644(3) 0.20122(17) 0.0338(8) Uani 1 1 d . . .
C11 C 0.5316(2) 0.4444(3) 0.2369(2) 0.0474(11) Uani 1 1 d . . .
H11 H 0.5622 0.4949 0.2505 0.057 Uiso 1 1 calc R . .
C12 C 0.5508(2) 0.3528(3) 0.2525(2) 0.0485(10) Uani 1 1 d . . .
H12 H 0.5945 0.3391 0.2772 0.058 Uiso 1 1 calc R . .
C13 C 0.5053(2) 0.2798(3) 0.23140(19) 0.0429(9) Uani 1 1 d . . .
H13 H 0.5171 0.2155 0.2418 0.052 Uiso 1 1 calc R . .
C14 C 0.44274(19) 0.3027(3) 0.19516(17) 0.0374(8) Uani 1 1 d . . .
H14 H 0.4118 0.2527 0.1807 0.045 Uiso 1 1 calc R . .
C15 C 0.2992(2) 0.4857(3) 0.22114(17) 0.0418(9) Uani 1 1 d . . .
H15 H 0.3108 0.5491 0.2158 0.050 Uiso 1 1 calc R . .
C16 C 0.2840(2) 0.4659(4) 0.2677(2) 0.0552(12) Uani 1 1 d . . .
H16 H 0.2847 0.5144 0.2935 0.066 Uiso 1 1 calc R . .
C17 C 0.2679(3) 0.3732(5) 0.2746(2) 0.0648(15) Uani 1 1 d . . .
H17 H 0.2575 0.3569 0.3059 0.078 Uiso 1 1 calc R . .
C18 C 0.2666(2) 0.3041(4) 0.23667(19) 0.0554(12) Uani 1 1 d . . .
H18 H 0.2559 0.2402 0.2418 0.066 Uiso 1 1 calc R . .
C19 C 0.28123(19) 0.3287(3) 0.19073(17) 0.0417(9) Uani 1 1 d . . .
C20 C 0.27705(18) 0.2619(3) 0.14537(17) 0.0407(9) Uani 1 1 d . . .
C21 C 0.2547(2) 0.1684(3) 0.1415(2) 0.0559(13) Uani 1 1 d . . .
H21 H 0.2440 0.1418 0.1707 0.067 Uiso 1 1 calc R . .
C22 C 0.2481(3) 0.1145(3) 0.0955(3) 0.0701(17) Uani 1 1 d . . .
H22 H 0.2343 0.0500 0.0929 0.084 Uiso 1 1 calc R . .
C23 C 0.2620(3) 0.1559(3) 0.0530(3) 0.0597(13) Uani 1 1 d . . .
H23 H 0.2558 0.1210 0.0199 0.072 Uiso 1 1 calc R . .
C24 C 0.2851(2) 0.2485(3) 0.05870(19) 0.0442(9) Uani 1 1 d . . .
H24 H 0.2951 0.2765 0.0295 0.053 Uiso 1 1 calc R . .
C25 C 0.03913(19) 0.3570(3) -0.07715(16) 0.0371(8) Uani 1 1 d . . .
H25 H 0.0854 0.3655 -0.0630 0.045 Uiso 1 1 calc R . .
C26 C 0.0089(2) 0.3138(3) -0.12877(17) 0.0437(9) Uani 1 1 d . . .
H26 H 0.0338 0.2929 -0.1495 0.052 Uiso 1 1 calc R . .
C27 C -0.0581(2) 0.3019(3) -0.14919(17) 0.0458(9) Uani 1 1 d . . .
H27 H -0.0803 0.2743 -0.1849 0.055 Uiso 1 1 calc R . .
C28 C -0.0927(2) 0.3302(3) -0.11760(17) 0.0439(9) Uani 1 1 d . . .
H28 H -0.1389 0.3210 -0.1310 0.053 Uiso 1 1 calc R . .
C29 C -0.05979(17) 0.3724(3) -0.06582(16) 0.0336(7) Uani 1 1 d . . .
C30 C -0.09043(18) 0.3973(3) -0.02643(16) 0.0346(7) Uani 1 1 d . . .
C31 C -0.15776(18) 0.3909(3) -0.03892(17) 0.0387(8) Uani 1 1 d . . .
H31 H -0.1868 0.3728 -0.0753 0.046 Uiso 1 1 calc R . .
C32 C -0.18212(19) 0.4111(3) 0.00182(18) 0.0414(8) Uani 1 1 d . . .
H32 H -0.2279 0.4081 -0.0063 0.050 Uiso 1 1 calc R . .
C33 C -0.1387(2) 0.4355(3) 0.05447(19) 0.0419(9) Uani 1 1 d . . .
H33 H -0.1541 0.4470 0.0835 0.050 Uiso 1 1 calc R . .
C34 C -0.0734(2) 0.4430(3) 0.06447(19) 0.0423(9) Uani 1 1 d . . .
H34 H -0.0441 0.4617 0.1006 0.051 Uiso 1 1 calc R . .
C35 C 0.0758(2) 0.2428(4) 0.0540(2) 0.0578(12) Uani 1 1 d . . .
H35 H 0.0685 0.2367 0.0156 0.069 Uiso 1 1 calc R . .
C36 C 0.0862(3) 0.1620(5) 0.0858(3) 0.078(2) Uani 1 1 d . . .
H36 H 0.0846 0.1014 0.0691 0.094 Uiso 1 1 calc R . .
C37 C 0.0986(3) 0.1678(5) 0.1408(3) 0.083(2) Uani 1 1 d . . .
H37 H 0.1061 0.1121 0.1632 0.099 Uiso 1 1 calc R . .
C38 C 0.1000(3) 0.2565(6) 0.1635(2) 0.076(2) Uani 1 1 d . . .
H38 H 0.1086 0.2618 0.2021 0.092 Uiso 1 1 calc R . .
C39 C 0.0890(2) 0.3405(4) 0.1309(2) 0.0548(12) Uani 1 1 d . . .
C40 C 0.0936(2) 0.4379(5) 0.1506(2) 0.0581(14) Uani 1 1 d . . .
C41 C 0.1134(3) 0.4641(7) 0.2060(2) 0.078(2) Uani 1 1 d . . .
H41 H 0.1214 0.4164 0.2339 0.094 Uiso 1 1 calc R . .
C42 C 0.1213(3) 0.5558(7) 0.2208(3) 0.087(3) Uani 1 1 d . . .
H42 H 0.1345 0.5728 0.2590 0.104 Uiso 1 1 calc R . .
C43 C 0.1101(3) 0.6281(6) 0.1801(3) 0.078(2) Uani 1 1 d . . .
H43 H 0.1163 0.6936 0.1899 0.094 Uiso 1 1 calc R . .
C44 C 0.0896(2) 0.5981(4) 0.1248(2) 0.0558(12) Uani 1 1 d . . .
H44 H 0.0825 0.6448 0.0966 0.067 Uiso 1 1 calc R . .
C45 C 0.31288(19) 0.6578(3) -0.01331(17) 0.0368(8) Uani 1 1 d . . .
H45A H 0.3526 0.6946 0.0089 0.044 Uiso 1 1 calc R . .
H45B H 0.2739 0.6976 -0.0184 0.044 Uiso 1 1 calc R . .
C46 C 0.3145(2) 0.6326(3) -0.06955(18) 0.0443(9) Uani 1 1 d . . .
H46A H 0.2758 0.5937 -0.0913 0.053 Uiso 1 1 calc R . .
H46B H 0.3140 0.6913 -0.0909 0.053 Uiso 1 1 calc R . .
C47 C 0.3767(3) 0.5772(4) -0.0590(2) 0.0549(12) Uani 1 1 d . . .
H47A H 0.3698 0.5338 -0.0909 0.066 Uiso 1 1 calc R . .
H47B H 0.4122 0.6221 -0.0569 0.066 Uiso 1 1 calc R . .
C48 C 0.4601(2) 0.4709(4) 0.0048(2) 0.0526(11) Uani 1 1 d . . .
H48A H 0.4948 0.5179 0.0082 0.063 Uiso 1 1 calc R . .
H48B H 0.4559 0.4276 -0.0265 0.063 Uiso 1 1 calc R . .
C49 C 0.4796(2) 0.4142(4) 0.0577(2) 0.0491(10) Uani 1 1 d . . .
H49A H 0.4973 0.4570 0.0904 0.059 Uiso 1 1 calc R . .
H49B H 0.5140 0.3674 0.0595 0.059 Uiso 1 1 calc R . .
C50 C 0.4194(2) 0.3636(3) 0.05773(18) 0.0413(8) Uani 1 1 d . . .
H50A H 0.4006 0.3233 0.0240 0.050 Uiso 1 1 calc R . .
H50B H 0.4312 0.3220 0.0909 0.050 Uiso 1 1 calc R . .
C51 C 0.36086(17) 0.5044(3) 0.02294(15) 0.0320(7) Uani 1 1 d . . .
C52 C 0.0711(2) 0.5790(3) -0.12166(16) 0.0439(9) Uani 1 1 d . . .
H52A H 0.0328 0.5443 -0.1482 0.053 Uiso 1 1 calc R . .
H52B H 0.1115 0.5521 -0.1240 0.053 Uiso 1 1 calc R . .
C53 C 0.0658(3) 0.6836(4) -0.1356(2) 0.0608(12) Uani 1 1 d . . .
H53A H 0.0664 0.6932 -0.1732 0.073 Uiso 1 1 calc R . .
H53B H 0.1036 0.7182 -0.1083 0.073 Uiso 1 1 calc R . .
C54 C 0.0026(3) 0.7214(4) -0.1339(2) 0.0634(13) Uani 1 1 d . . .
H54A H 0.0075 0.7904 -0.1254 0.076 Uiso 1 1 calc R . .
H54B H -0.0329 0.7134 -0.1711 0.076 Uiso 1 1 calc R . .
C55 C -0.0802(2) 0.7041(4) -0.0923(3) 0.0626(14) Uani 1 1 d . . .
H55A H -0.1143 0.6940 -0.1300 0.075 Uiso 1 1 calc R . .
H55B H -0.0783 0.7732 -0.0842 0.075 Uiso 1 1 calc R . .
C56 C -0.0997(2) 0.6526(4) -0.0510(2) 0.0564(12) Uani 1 1 d . . .
H56A H -0.1179 0.5892 -0.0656 0.068 Uiso 1 1 calc R . .
H56B H -0.1337 0.6891 -0.0431 0.068 Uiso 1 1 calc R . .
C57 C -0.0386(2) 0.6418(3) 0.0018(2) 0.0471(10) Uani 1 1 d . . .
H57A H -0.0202 0.7053 0.0158 0.057 Uiso 1 1 calc R . .
H57B H -0.0500 0.6101 0.0311 0.057 Uiso 1 1 calc R . .
C58 C 0.02068(18) 0.6106(3) -0.05388(17) 0.0378(8) Uani 1 1 d . . .
P1 P 0.16247(5) 0.81850(8) 0.05299(6) 0.0485(3) Uani 1 1 d . . .
F1 F 0.14375(18) 0.8282(3) 0.10594(15) 0.0776(9) Uani 1 1 d . . .
F2 F 0.18687(19) 0.7110(2) 0.07112(18) 0.0745(8) Uani 1 1 d . . .
F3 F 0.09134(14) 0.7786(3) 0.01828(15) 0.0698(8) Uani 1 1 d . . .
F4 F 0.17964(19) 0.8063(3) -0.00093(17) 0.0823(10) Uani 1 1 d . . .
F5 F 0.1374(2) 0.9233(3) 0.0359(2) 0.0925(13) Uani 1 1 d . . .
F6 F 0.23389(16) 0.8575(3) 0.08793(19) 0.0865(11) Uani 1 1 d . . .
P2 P 0.18046(5) 0.14165(10) 0.32485(5) 0.0505(3) Uani 1 1 d . . .
F7 F 0.20240(14) 0.1873(3) 0.38544(12) 0.0618(7) Uani 1 1 d . . .
F8 F 0.10925(14) 0.1214(2) 0.32415(14) 0.0636(7) Uani 1 1 d . . .
F9 F 0.15566(16) 0.2446(2) 0.29771(14) 0.0678(8) Uani 1 1 d . . .
F10 F 0.15815(17) 0.0972(3) 0.26307(14) 0.0779(10) Uani 1 1 d . . .
F11 F 0.25046(14) 0.1654(3) 0.32465(13) 0.0690(9) Uani 1 1 d . . .
F12 F 0.20500(18) 0.0401(2) 0.35114(16) 0.0684(8) Uani 1 1 d . . .
P3 P 0.42097(7) 0.01626(8) 0.22139(5) 0.0529(3) Uani 1 1 d . . .
F13 F 0.3793(2) 0.0922(3) 0.23769(16) 0.0892(12) Uani 1 1 d . . .
F14 F 0.4207(2) 0.0849(2) 0.17166(14) 0.0816(11) Uani 1 1 d . . .
F15 F 0.35534(19) -0.0342(2) 0.17948(14) 0.0695(9) Uani 1 1 d . . .
F16 F 0.4631(2) -0.0565(2) 0.2010(2) 0.0800(11) Uani 1 1 d . . .
F17 F 0.4219(2) -0.0533(3) 0.26916(17) 0.0907(13) Uani 1 1 d . . .
F18 F 0.48698(18) 0.0652(2) 0.26258(14) 0.0663(9) Uani 1 1 d . . .
P4 P 0.22159(6) 0.66641(8) 0.38896(5) 0.0463(2) Uani 1 1 d . . .
F19 F 0.1940(2) 0.6432(3) 0.43675(19) 0.0929(12) Uani 1 1 d . . .
F20 F 0.2384(2) 0.7696(3) 0.4136(2) 0.0940(12) Uani 1 1 d . . .
F21 F 0.1518(2) 0.6985(4) 0.3478(2) 0.1134(17) Uani 1 1 d . . .
F22 F 0.2474(4) 0.6878(5) 0.3429(2) 0.133(2) Uani 1 1 d . . .
F23 F 0.2063(3) 0.5595(3) 0.3669(2) 0.0968(14) Uani 1 1 d . . .
F24 F 0.2913(2) 0.6340(4) 0.43219(19) 0.0989(13) Uani 1 1 d . . .
N17 N 0.5396(6) 0.3860(7) 0.4451(5) 0.143(4) Uani 1 1 d . . .
C59 C 0.6261(5) 0.4505(8) 0.4158(4) 0.107(3) Uani 1 1 d . . .
H59A H 0.6419 0.3978 0.3995 0.161 Uiso 1 1 calc R . .
H59B H 0.6623 0.4751 0.4485 0.161 Uiso 1 1 calc R . .
H59C H 0.6091 0.5015 0.3882 0.161 Uiso 1 1 calc R . .
C60 C 0.5774(5) 0.4188(6) 0.4315(4) 0.092(2) Uani 1 1 d . . .
N18 N 0.3194(6) 0.7156(6) 0.2557(4) 0.132(4) Uani 1 1 d . . .
C61 C 0.2600(6) 0.8797(10) 0.2464(6) 0.131(4) Uani 1 1 d . . .
H61A H 0.2643 0.8996 0.2839 0.197 Uiso 1 1 calc R . .
H61B H 0.2134 0.8756 0.2222 0.197 Uiso 1 1 calc R . .
H61C H 0.2817 0.9264 0.2311 0.197 Uiso 1 1 calc R . .
C62 C 0.2895(6) 0.7904(8) 0.2494(4) 0.106(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N5 2.053(3) . ?
Ru1 N4 2.059(3) . ?
Ru1 N3 2.069(3) . ?
Ru1 N6 2.078(3) . ?
Ru1 N1 2.089(3) . ?
Ru1 N9 2.096(3) . ?
Ru2 N11 2.058(3) . ?
Ru2 N13 2.061(3) . ?
Ru2 N10 2.063(3) . ?
Ru2 N12 2.064(4) . ?
Ru2 N2 2.085(3) . ?
Ru2 N16 2.096(4) . ?
N1 C1 1.328(5) . ?
N1 C4 1.356(5) . ?
N2 C1 1.330(5) . ?
N2 C2 1.357(5) . ?
N3 C5 1.351(5) . ?
N3 C9 1.351(5) . ?
N4 C14 1.345(5) . ?
N4 C10 1.360(5) . ?
N5 C15 1.335(6) . ?
N5 C19 1.359(5) . ?
N6 C24 1.332(6) . ?
N6 C20 1.352(6) . ?
N7 C4 1.402(5) . ?
N7 C51 1.402(5) . ?
N7 C45 1.465(5) . ?
N8 C51 1.347(5) . ?
N8 C47 1.463(6) . ?
N8 C48 1.475(6) . ?
N9 C51 1.304(5) . ?
N9 C50 1.465(5) . ?
N10 C25 1.339(5) . ?
N10 C29 1.356(5) . ?
N11 C34 1.344(6) . ?
N11 C30 1.359(5) . ?
N12 C35 1.353(7) . ?
N12 C39 1.368(6) . ?
N13 C44 1.313(8) . ?
N13 C40 1.389(7) . ?
N14 C2 1.394(5) . ?
N14 C58 1.406(5) . ?
N14 C52 1.478(5) . ?
N15 C58 1.343(6) . ?
N15 C54 1.458(7) . ?
N15 C55 1.481(6) . ?
N16 C58 1.290(6) . ?
N16 C57 1.463(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(5) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C5 C6 1.366(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.467(5) . ?
C10 C11 1.393(6) . ?
C11 C12 1.366(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.399(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.479(7) . ?
C20 C21 1.393(6) . ?
C21 C22 1.373(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.465(6) . ?
C30 C31 1.396(5) . ?
C31 C32 1.384(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.370(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.347(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.372(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.416(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.449(9) . ?
C40 C41 1.384(8) . ?
C41 C42 1.336(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.416(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.514(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.508(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.499(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.506(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 C53 1.506(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.507(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.485(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.519(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
P1 F5 1.575(4) . ?
P1 F1 1.583(4) . ?
P1 F3 1.583(3) . ?
P1 F6 1.585(3) . ?
P1 F4 1.590(4) . ?
P1 F2 1.611(4) . ?
P2 F11 1.580(3) . ?
P2 F12 1.584(3) . ?
P2 F8 1.588(3) . ?
P2 F7 1.592(3) . ?
P2 F9 1.609(3) . ?
P2 F10 1.611(4) . ?
P3 F13 1.566(4) . ?
P3 F17 1.571(4) . ?
P3 F18 1.596(3) . ?
P3 F16 1.601(4) . ?
P3 F15 1.605(3) . ?
P3 F14 1.607(4) . ?
P4 F22 1.536(4) . ?
P4 F21 1.567(4) . ?
P4 F20 1.569(4) . ?
P4 F24 1.585(4) . ?
P4 F23 1.595(4) . ?
P4 F19 1.607(4) . ?
N17 C60 1.120(10) . ?
C59 C60 1.359(12) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N18 C62 1.218(15) . ?
C61 C62 1.400(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
N5 Ru1 N4 87.09(12) . . ?
N5 Ru1 N3 95.36(13) . . ?
N4 Ru1 N3 78.87(12) . . ?
N5 Ru1 N6 79.30(14) . . ?
N4 Ru1 N6 96.06(12) . . ?
N3 Ru1 N6 172.89(13) . . ?
N5 Ru1 N1 97.99(12) . . ?
N4 Ru1 N1 173.76(11) . . ?
N3 Ru1 N1 96.97(12) . . ?
N6 Ru1 N1 88.48(12) . . ?
N5 Ru1 N9 173.91(13) . . ?
N4 Ru1 N9 90.72(13) . . ?
N3 Ru1 N9 89.79(12) . . ?
N6 Ru1 N9 95.30(13) . . ?
N1 Ru1 N9 84.57(12) . . ?
N11 Ru2 N13 96.72(13) . . ?
N11 Ru2 N10 79.23(13) . . ?
N13 Ru2 N10 173.16(14) . . ?
N11 Ru2 N12 88.36(13) . . ?
N13 Ru2 N12 79.49(17) . . ?
N10 Ru2 N12 94.80(14) . . ?
N11 Ru2 N2 171.27(13) . . ?
N13 Ru2 N2 89.55(12) . . ?
N10 Ru2 N2 95.08(12) . . ?
N12 Ru2 N2 98.78(13) . . ?
N11 Ru2 N16 88.92(13) . . ?
N13 Ru2 N16 96.41(16) . . ?
N10 Ru2 N16 89.07(13) . . ?
N12 Ru2 N16 174.78(16) . . ?
N2 Ru2 N16 84.34(12) . . ?
C1 N1 C4 116.7(3) . . ?
C1 N1 Ru1 120.7(2) . . ?
C4 N1 Ru1 122.6(2) . . ?
C1 N2 C2 117.5(3) . . ?
C1 N2 Ru2 121.3(2) . . ?
C2 N2 Ru2 121.2(2) . . ?
C5 N3 C9 118.3(3) . . ?
C5 N3 Ru1 126.4(2) . . ?
C9 N3 Ru1 115.2(2) . . ?
C14 N4 C10 118.5(3) . . ?
C14 N4 Ru1 126.5(3) . . ?
C10 N4 Ru1 115.0(2) . . ?
C15 N5 C19 119.2(4) . . ?
C15 N5 Ru1 126.0(3) . . ?
C19 N5 Ru1 114.1(3) . . ?
C24 N6 C20 120.3(4) . . ?
C24 N6 Ru1 125.8(3) . . ?
C20 N6 Ru1 113.9(3) . . ?
C4 N7 C51 121.7(3) . . ?
C4 N7 C45 118.5(3) . . ?
C51 N7 C45 115.5(3) . . ?
C51 N8 C47 125.6(4) . . ?
C51 N8 C48 120.5(4) . . ?
C47 N8 C48 113.3(4) . . ?
C51 N9 C50 115.6(3) . . ?
C51 N9 Ru1 122.6(2) . . ?
C50 N9 Ru1 121.0(3) . . ?
C25 N10 C29 118.7(3) . . ?
C25 N10 Ru2 126.6(3) . . ?
C29 N10 Ru2 114.7(3) . . ?
C34 N11 C30 119.1(3) . . ?
C34 N11 Ru2 126.7(3) . . ?
C30 N11 Ru2 113.5(3) . . ?
C35 N12 C39 119.1(4) . . ?
C35 N12 Ru2 126.3(3) . . ?
C39 N12 Ru2 114.1(4) . . ?
C44 N13 C40 119.8(4) . . ?
C44 N13 Ru2 126.9(4) . . ?
C40 N13 Ru2 113.3(4) . . ?
C2 N14 C58 122.0(3) . . ?
C2 N14 C52 119.0(3) . . ?
C58 N14 C52 116.3(3) . . ?
C58 N15 C54 126.4(4) . . ?
C58 N15 C55 119.8(4) . . ?
C54 N15 C55 113.7(4) . . ?
C58 N16 C57 115.4(4) . . ?
C58 N16 Ru2 121.8(3) . . ?
C57 N16 Ru2 121.7(3) . . ?
N1 C1 N2 126.4(3) . . ?
N1 C1 H1 116.8 . . ?
N2 C1 H1 116.8 . . ?
N2 C2 C3 119.3(3) . . ?
N2 C2 N14 119.6(3) . . ?
C3 C2 N14 121.0(3) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N1 C4 C3 120.4(3) . . ?
N1 C4 N7 118.9(3) . . ?
C3 C4 N7 120.6(3) . . ?
N3 C5 C6 122.9(3) . . ?
N3 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
N3 C9 C8 121.1(3) . . ?
N3 C9 C10 115.1(3) . . ?
C8 C9 C10 123.7(4) . . ?
N4 C10 C11 120.5(3) . . ?
N4 C10 C9 115.3(3) . . ?
C11 C10 C9 124.1(4) . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 118.6(4) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N4 C14 C13 122.9(4) . . ?
N4 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
N5 C15 C16 122.9(5) . . ?
N5 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 117.2(5) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N5 C19 C18 120.7(4) . . ?
N5 C19 C20 115.3(4) . . ?
C18 C19 C20 124.0(4) . . ?
N6 C20 C21 120.1(4) . . ?
N6 C20 C19 115.2(3) . . ?
C21 C20 C19 124.6(4) . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 118.7(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N6 C24 C23 121.2(5) . . ?
N6 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N10 C25 C26 122.7(4) . . ?
N10 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 118.4(4) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
N10 C29 C28 120.9(4) . . ?
N10 C29 C30 114.6(3) . . ?
C28 C29 C30 124.4(3) . . ?
N11 C30 C31 120.2(4) . . ?
N11 C30 C29 116.1(3) . . ?
C31 C30 C29 123.7(4) . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N11 C34 C33 122.6(4) . . ?
N11 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
N12 C35 C36 122.5(6) . . ?
N12 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C37 C36 C35 120.6(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 118.0(5) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
C37 C38 C39 122.0(6) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
N12 C39 C38 117.8(6) . . ?
N12 C39 C40 115.1(4) . . ?
C38 C39 C40 127.0(5) . . ?
C41 C40 N13 119.3(6) . . ?
C41 C40 C39 124.7(6) . . ?
N13 C40 C39 115.9(4) . . ?
C42 C41 C40 120.5(7) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.7(6) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 116.5(7) . . ?
C44 C43 H43 121.8 . . ?
C42 C43 H43 121.8 . . ?
N13 C44 C43 123.0(6) . . ?
N13 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
N7 C45 C46 108.8(3) . . ?
N7 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
N7 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C47 C46 C45 107.4(4) . . ?
C47 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C47 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
N8 C47 C46 112.8(3) . . ?
N8 C47 H47A 109.0 . . ?
C46 C47 H47A 109.0 . . ?
N8 C47 H47B 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
N8 C48 C49 111.9(4) . . ?
N8 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
N8 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 107.7(4) . . ?
C48 C49 H49A 110.2 . . ?
C50 C49 H49A 110.2 . . ?
C48 C49 H49B 110.2 . . ?
C50 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
N9 C50 C49 108.8(3) . . ?
N9 C50 H50A 109.9 . . ?
C49 C50 H50A 109.9 . . ?
N9 C50 H50B 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
N9 C51 N8 124.4(3) . . ?
N9 C51 N7 119.7(3) . . ?
N8 C51 N7 115.8(3) . . ?
N14 C52 C53 107.5(4) . . ?
N14 C52 H52A 110.2 . . ?
C53 C52 H52A 110.2 . . ?
N14 C52 H52B 110.2 . . ?
C53 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C52 C53 C54 108.9(4) . . ?
C52 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
N15 C54 C53 112.4(4) . . ?
N15 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
N15 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
N15 C55 C56 113.4(4) . . ?
N15 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
N15 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 C57 107.3(4) . . ?
C55 C56 H56A 110.3 . . ?
C57 C56 H56A 110.3 . . ?
C55 C56 H56B 110.3 . . ?
C57 C56 H56B 110.3 . . ?
H56A C56 H56B 108.5 . . ?
N16 C57 C56 109.3(4) . . ?
N16 C57 H57A 109.8 . . ?
C56 C57 H57A 109.8 . . ?
N16 C57 H57B 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.3 . . ?
N16 C58 N15 124.9(4) . . ?
N16 C58 N14 119.3(4) . . ?
N15 C58 N14 115.7(4) . . ?
F5 P1 F1 89.1(2) . . ?
F5 P1 F3 90.2(2) . . ?
F1 P1 F3 89.7(2) . . ?
F5 P1 F6 90.2(2) . . ?
F1 P1 F6 90.3(2) . . ?
F3 P1 F6 179.5(3) . . ?
F5 P1 F4 91.6(3) . . ?
F1 P1 F4 178.3(2) . . ?
F3 P1 F4 88.7(2) . . ?
F6 P1 F4 91.3(2) . . ?
F5 P1 F2 178.6(3) . . ?
F1 P1 F2 89.8(2) . . ?
F3 P1 F2 89.0(2) . . ?
F6 P1 F2 90.5(2) . . ?
F4 P1 F2 89.5(2) . . ?
F11 P2 F12 91.02(19) . . ?
F11 P2 F8 178.0(2) . . ?
F12 P2 F8 91.01(18) . . ?
F11 P2 F7 89.32(18) . . ?
F12 P2 F7 90.7(2) . . ?
F8 P2 F7 90.63(18) . . ?
F11 P2 F9 88.75(18) . . ?
F12 P2 F9 179.5(2) . . ?
F8 P2 F9 89.22(18) . . ?
F7 P2 F9 89.69(19) . . ?
F11 P2 F10 90.4(2) . . ?
F12 P2 F10 90.2(2) . . ?
F8 P2 F10 89.60(19) . . ?
F7 P2 F10 179.0(2) . . ?
F9 P2 F10 89.4(2) . . ?
F13 P3 F17 92.5(3) . . ?
F13 P3 F18 90.3(2) . . ?
F17 P3 F18 90.30(19) . . ?
F13 P3 F16 175.9(3) . . ?
F17 P3 F16 91.7(3) . . ?
F18 P3 F16 90.0(2) . . ?
F13 P3 F15 90.8(2) . . ?
F17 P3 F15 89.8(2) . . ?
F18 P3 F15 178.9(2) . . ?
F16 P3 F15 88.9(2) . . ?
F13 P3 F14 89.1(2) . . ?
F17 P3 F14 178.3(3) . . ?
F18 P3 F14 90.2(2) . . ?
F16 P3 F14 86.7(2) . . ?
F15 P3 F14 89.7(2) . . ?
F22 P4 F21 88.4(4) . . ?
F22 P4 F20 92.1(3) . . ?
F21 P4 F20 91.7(3) . . ?
F22 P4 F24 93.4(3) . . ?
F21 P4 F24 178.1(3) . . ?
F20 P4 F24 87.8(3) . . ?
F22 P4 F23 89.7(3) . . ?
F21 P4 F23 90.5(3) . . ?
F20 P4 F23 177.2(3) . . ?
F24 P4 F23 89.9(3) . . ?
F22 P4 F19 179.4(3) . . ?
F21 P4 F19 91.2(3) . . ?
F20 P4 F19 88.4(3) . . ?
F24 P4 F19 86.9(3) . . ?
F23 P4 F19 89.7(3) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N17 C60 C59 174.7(11) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N18 C62 C61 174.6(12) . . ?

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
























N5 Ru1 N1 C1 -25.7(3) . . . . ?
N3 Ru1 N1 C1 -122.1(3) . . . . ?
N6 Ru1 N1 C1 53.3(3) . . . . ?
N9 Ru1 N1 C1 148.8(3) . . . . ?
N5 Ru1 N1 C4 156.4(3) . . . . ?
N3 Ru1 N1 C4 60.0(3) . . . . ?
N6 Ru1 N1 C4 -124.6(3) . . . . ?
N9 Ru1 N1 C4 -29.1(3) . . . . ?
N13 Ru2 N2 C1 51.6(3) . . . . ?
N10 Ru2 N2 C1 -123.4(3) . . . . ?
N12 Ru2 N2 C1 -27.7(3) . . . . ?
N16 Ru2 N2 C1 148.1(3) . . . . ?
N13 Ru2 N2 C2 -128.1(3) . . . . ?
N10 Ru2 N2 C2 56.9(3) . . . . ?
N12 Ru2 N2 C2 152.6(3) . . . . ?
N16 Ru2 N2 C2 -31.6(3) . . . . ?
N5 Ru1 N3 C5 -86.6(3) . . . . ?
N4 Ru1 N3 C5 -172.5(3) . . . . ?
N1 Ru1 N3 C5 12.2(3) . . . . ?
N9 Ru1 N3 C5 96.7(3) . . . . ?
N5 Ru1 N3 C9 91.2(3) . . . . ?
N4 Ru1 N3 C9 5.2(3) . . . . ?
N1 Ru1 N3 C9 -170.1(3) . . . . ?
N9 Ru1 N3 C9 -85.6(3) . . . . ?
N5 Ru1 N4 C14 80.2(3) . . . . ?
N3 Ru1 N4 C14 176.2(3) . . . . ?
N6 Ru1 N4 C14 1.3(3) . . . . ?
N9 Ru1 N4 C14 -94.1(3) . . . . ?
N5 Ru1 N4 C10 -102.5(3) . . . . ?
N3 Ru1 N4 C10 -6.4(3) . . . . ?
N6 Ru1 N4 C10 178.6(3) . . . . ?
N9 Ru1 N4 C10 83.2(3) . . . . ?
N4 Ru1 N5 C15 87.0(3) . . . . ?
N3 Ru1 N5 C15 8.5(3) . . . . ?
N6 Ru1 N5 C15 -176.3(3) . . . . ?
N1 Ru1 N5 C15 -89.4(3) . . . . ?
N4 Ru1 N5 C19 -83.2(3) . . . . ?
N3 Ru1 N5 C19 -161.7(3) . . . . ?
N6 Ru1 N5 C19 13.6(3) . . . . ?
N1 Ru1 N5 C19 100.5(3) . . . . ?
N5 Ru1 N6 C24 169.7(3) . . . . ?
N4 Ru1 N6 C24 -104.4(3) . . . . ?
N1 Ru1 N6 C24 71.3(3) . . . . ?
N9 Ru1 N6 C24 -13.1(3) . . . . ?
N5 Ru1 N6 C20 -12.0(3) . . . . ?
N4 Ru1 N6 C20 73.9(3) . . . . ?
N1 Ru1 N6 C20 -110.4(3) . . . . ?
N9 Ru1 N6 C20 165.2(3) . . . . ?
N4 Ru1 N9 C51 -133.8(3) . . . . ?
N3 Ru1 N9 C51 -54.9(3) . . . . ?
N6 Ru1 N9 C51 130.0(3) . . . . ?
N1 Ru1 N9 C51 42.1(3) . . . . ?
N4 Ru1 N9 C50 36.0(3) . . . . ?
N3 Ru1 N9 C50 114.8(3) . . . . ?
N6 Ru1 N9 C50 -60.2(3) . . . . ?
N1 Ru1 N9 C50 -148.1(3) . . . . ?
N11 Ru2 N10 C25 -168.9(3) . . . . ?
N12 Ru2 N10 C25 -81.5(3) . . . . ?
N2 Ru2 N10 C25 17.8(3) . . . . ?
N16 Ru2 N10 C25 102.0(3) . . . . ?
N11 Ru2 N10 C29 10.4(3) . . . . ?
N12 Ru2 N10 C29 97.8(3) . . . . ?
N2 Ru2 N10 C29 -162.9(3) . . . . ?
N16 Ru2 N10 C29 -78.7(3) . . . . ?
N13 Ru2 N11 C34 2.7(4) . . . . ?
N10 Ru2 N11 C34 177.1(4) . . . . ?
N12 Ru2 N11 C34 81.9(4) . . . . ?
N16 Ru2 N11 C34 -93.6(4) . . . . ?
N13 Ru2 N11 C30 172.9(3) . . . . ?
N10 Ru2 N11 C30 -12.7(3) . . . . ?
N12 Ru2 N11 C30 -107.9(3) . . . . ?
N16 Ru2 N11 C30 76.5(3) . . . . ?
N11 Ru2 N12 C35 87.6(4) . . . . ?
N13 Ru2 N12 C35 -175.3(4) . . . . ?
N10 Ru2 N12 C35 8.5(4) . . . . ?
N2 Ru2 N12 C35 -87.4(4) . . . . ?
N11 Ru2 N12 C39 -83.8(3) . . . . ?
N13 Ru2 N12 C39 13.3(3) . . . . ?
N10 Ru2 N12 C39 -162.9(3) . . . . ?
N2 Ru2 N12 C39 101.2(3) . . . . ?
N11 Ru2 N13 C44 -104.1(3) . . . . ?
N12 Ru2 N13 C44 168.9(4) . . . . ?
N2 Ru2 N13 C44 69.8(3) . . . . ?
N16 Ru2 N13 C44 -14.4(4) . . . . ?
N11 Ru2 N13 C40 76.2(3) . . . . ?
N12 Ru2 N13 C40 -10.9(3) . . . . ?
N2 Ru2 N13 C40 -109.9(3) . . . . ?
N16 Ru2 N13 C40 165.9(3) . . . . ?
N11 Ru2 N16 C58 -128.5(3) . . . . ?
N13 Ru2 N16 C58 134.9(3) . . . . ?
N10 Ru2 N16 C58 -49.3(3) . . . . ?
N2 Ru2 N16 C58 45.9(3) . . . . ?
N11 Ru2 N16 C57 38.8(3) . . . . ?
N13 Ru2 N16 C57 -57.9(3) . . . . ?
N10 Ru2 N16 C57 118.0(3) . . . . ?
N2 Ru2 N16 C57 -146.8(3) . . . . ?
C4 N1 C1 N2 1.0(5) . . . . ?
Ru1 N1 C1 N2 -177.1(3) . . . . ?
C2 N2 C1 N1 -0.8(5) . . . . ?
Ru2 N2 C1 N1 179.5(3) . . . . ?
C1 N2 C2 C3 -0.4(5) . . . . ?
Ru2 N2 C2 C3 179.3(3) . . . . ?
C1 N2 C2 N14 175.4(3) . . . . ?
Ru2 N2 C2 N14 -4.9(4) . . . . ?
C58 N14 C2 N2 51.4(5) . . . . ?
C52 N14 C2 N2 -147.9(4) . . . . ?
C58 N14 C2 C3 -132.9(4) . . . . ?
C52 N14 C2 C3 27.8(5) . . . . ?
N2 C2 C3 C4 1.3(5) . . . . ?
N14 C2 C3 C4 -174.4(3) . . . . ?
C1 N1 C4 C3 0.0(5) . . . . ?
Ru1 N1 C4 C3 178.0(3) . . . . ?
C1 N1 C4 N7 175.2(3) . . . . ?
Ru1 N1 C4 N7 -6.8(4) . . . . ?
C2 C3 C4 N1 -1.1(5) . . . . ?
C2 C3 C4 N7 -176.2(3) . . . . ?
C51 N7 C4 N1 52.4(5) . . . . ?
C45 N7 C4 N1 -152.1(3) . . . . ?
C51 N7 C4 C3 -132.4(4) . . . . ?
C45 N7 C4 C3 23.1(5) . . . . ?
C9 N3 C5 C6 1.6(6) . . . . ?
Ru1 N3 C5 C6 179.3(3) . . . . ?
N3 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C8 -1.6(8) . . . . ?
C6 C7 C8 C9 1.9(8) . . . . ?
C5 N3 C9 C8 -1.3(6) . . . . ?
Ru1 N3 C9 C8 -179.2(4) . . . . ?
C5 N3 C9 C10 174.7(3) . . . . ?
Ru1 N3 C9 C10 -3.2(4) . . . . ?
C7 C8 C9 N3 -0.4(8) . . . . ?
C7 C8 C9 C10 -176.1(5) . . . . ?
C14 N4 C10 C11 3.2(6) . . . . ?
Ru1 N4 C10 C11 -174.3(4) . . . . ?
C14 N4 C10 C9 -175.8(4) . . . . ?
Ru1 N4 C10 C9 6.7(4) . . . . ?
N3 C9 C10 N4 -2.3(5) . . . . ?
C8 C9 C10 N4 173.6(4) . . . . ?
N3 C9 C10 C11 178.8(4) . . . . ?
C8 C9 C10 C11 -5.3(7) . . . . ?
N4 C10 C11 C12 -2.9(8) . . . . ?
C9 C10 C11 C12 176.0(5) . . . . ?
C10 C11 C12 C13 0.9(8) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C10 N4 C14 C13 -1.6(6) . . . . ?
Ru1 N4 C14 C13 175.6(3) . . . . ?
C12 C13 C14 N4 -0.4(7) . . . . ?
C19 N5 C15 C16 0.4(6) . . . . ?
Ru1 N5 C15 C16 -169.3(3) . . . . ?
N5 C15 C16 C17 0.5(7) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C15 N5 C19 C18 -1.5(6) . . . . ?
Ru1 N5 C19 C18 169.4(3) . . . . ?
C15 N5 C19 C20 176.0(3) . . . . ?
Ru1 N5 C19 C20 -13.1(4) . . . . ?
C17 C18 C19 N5 1.6(7) . . . . ?
C17 C18 C19 C20 -175.7(4) . . . . ?
C24 N6 C20 C21 3.8(6) . . . . ?
Ru1 N6 C20 C21 -174.6(3) . . . . ?
C24 N6 C20 C19 -173.0(3) . . . . ?
Ru1 N6 C20 C19 8.6(4) . . . . ?
N5 C19 C20 N6 2.9(5) . . . . ?
C18 C19 C20 N6 -179.7(4) . . . . ?
N5 C19 C20 C21 -173.7(4) . . . . ?
C18 C19 C20 C21 3.7(6) . . . . ?
N6 C20 C21 C22 -1.3(7) . . . . ?
C19 C20 C21 C22 175.1(4) . . . . ?
C20 C21 C22 C23 -2.1(7) . . . . ?
C21 C22 C23 C24 3.1(8) . . . . ?
C20 N6 C24 C23 -2.8(6) . . . . ?
Ru1 N6 C24 C23 175.4(3) . . . . ?
C22 C23 C24 N6 -0.7(7) . . . . ?
C29 N10 C25 C26 2.1(6) . . . . ?
Ru2 N10 C25 C26 -178.6(3) . . . . ?
N10 C25 C26 C27 0.2(6) . . . . ?
C25 C26 C27 C28 -1.9(6) . . . . ?
C26 C27 C28 C29 1.4(7) . . . . ?
C25 N10 C29 C28 -2.6(5) . . . . ?
Ru2 N10 C29 C28 178.0(3) . . . . ?
C25 N10 C29 C30 172.9(3) . . . . ?
Ru2 N10 C29 C30 -6.5(4) . . . . ?
C27 C28 C29 N10 0.9(6) . . . . ?
C27 C28 C29 C30 -174.1(4) . . . . ?
C34 N11 C30 C31 2.3(6) . . . . ?
Ru2 N11 C30 C31 -168.7(3) . . . . ?
C34 N11 C30 C29 -175.8(4) . . . . ?
Ru2 N11 C30 C29 13.3(4) . . . . ?
N10 C29 C30 N11 -4.6(5) . . . . ?
C28 C29 C30 N11 170.8(4) . . . . ?
N10 C29 C30 C31 177.4(4) . . . . ?
C28 C29 C30 C31 -7.2(6) . . . . ?
N11 C30 C31 C32 -1.3(6) . . . . ?
C29 C30 C31 C32 176.6(4) . . . . ?
C30 C31 C32 C33 -1.2(6) . . . . ?
C31 C32 C33 C34 2.7(6) . . . . ?
C30 N11 C34 C33 -0.8(6) . . . . ?
Ru2 N11 C34 C33 168.9(3) . . . . ?
C32 C33 C34 N11 -1.8(7) . . . . ?
C39 N12 C35 C36 2.9(7) . . . . ?
Ru2 N12 C35 C36 -168.1(4) . . . . ?
N12 C35 C36 C37 -1.9(9) . . . . ?
C35 C36 C37 C38 0.5(9) . . . . ?
C36 C37 C38 C39 -0.1(9) . . . . ?
C35 N12 C39 C38 -2.4(6) . . . . ?
Ru2 N12 C39 C38 169.7(3) . . . . ?
C35 N12 C39 C40 174.5(4) . . . . ?
Ru2 N12 C39 C40 -13.4(5) . . . . ?
C37 C38 C39 N12 1.0(8) . . . . ?
C37 C38 C39 C40 -175.4(5) . . . . ?
C44 N13 C40 C41 4.6(6) . . . . ?
Ru2 N13 C40 C41 -175.6(4) . . . . ?
C44 N13 C40 C39 -172.6(4) . . . . ?
Ru2 N13 C40 C39 7.1(5) . . . . ?
N12 C39 C40 C41 -172.9(5) . . . . ?
C38 C39 C40 C41 3.6(8) . . . . ?
N12 C39 C40 N13 4.2(6) . . . . ?
C38 C39 C40 N13 -179.3(4) . . . . ?
N13 C40 C41 C42 -2.3(8) . . . . ?
C39 C40 C41 C42 174.6(5) . . . . ?
C40 C41 C42 C43 -0.5(9) . . . . ?
C41 C42 C43 C44 1.2(9) . . . . ?
C40 N13 C44 C43 -4.1(7) . . . . ?
Ru2 N13 C44 C43 176.2(4) . . . . ?
C42 C43 C44 N13 1.2(7) . . . . ?
C4 N7 C45 C46 -101.0(4) . . . . ?
C51 N7 C45 C46 56.0(4) . . . . ?
N7 C45 C46 C47 -62.8(4) . . . . ?
C51 N8 C47 C46 11.7(7) . . . . ?
C48 N8 C47 C46 -176.8(4) . . . . ?
C45 C46 C47 N8 30.8(6) . . . . ?
C51 N8 C48 C49 -8.0(6) . . . . ?
C47 N8 C48 C49 -179.9(4) . . . . ?
N8 C48 C49 C50 43.6(5) . . . . ?
C51 N9 C50 C49 47.3(5) . . . . ?
Ru1 N9 C50 C49 -123.1(3) . . . . ?
C48 C49 C50 N9 -63.4(5) . . . . ?
C50 N9 C51 N8 -9.7(5) . . . . ?
Ru1 N9 C51 N8 160.6(3) . . . . ?
C50 N9 C51 N7 172.5(3) . . . . ?
Ru1 N9 C51 N7 -17.3(5) . . . . ?
C47 N8 C51 N9 159.7(4) . . . . ?
C48 N8 C51 N9 -11.2(6) . . . . ?
C47 N8 C51 N7 -22.4(6) . . . . ?
C48 N8 C51 N7 166.7(4) . . . . ?
C4 N7 C51 N9 -39.0(5) . . . . ?
C45 N7 C51 N9 164.8(3) . . . . ?
C4 N7 C51 N8 143.0(4) . . . . ?
C45 N7 C51 N8 -13.2(5) . . . . ?
C2 N14 C52 C53 -106.3(4) . . . . ?
C58 N14 C52 C53 55.5(5) . . . . ?
N14 C52 C53 C54 -62.1(5) . . . . ?
C58 N15 C54 C53 8.3(7) . . . . ?
C55 N15 C54 C53 -176.0(4) . . . . ?
C52 C53 C54 N15 32.6(6) . . . . ?
C58 N15 C55 C56 -5.7(7) . . . . ?
C54 N15 C55 C56 178.3(4) . . . . ?
N15 C55 C56 C57 40.4(6) . . . . ?
C58 N16 C57 C56 48.8(5) . . . . ?
Ru2 N16 C57 C56 -119.2(4) . . . . ?
C55 C56 C57 N16 -61.9(5) . . . . ?
C57 N16 C58 N15 -11.6(6) . . . . ?
Ru2 N16 C58 N15 156.5(3) . . . . ?
C57 N16 C58 N14 170.8(3) . . . . ?
Ru2 N16 C58 N14 -21.2(5) . . . . ?
C54 N15 C58 N16 164.1(4) . . . . ?
C55 N15 C58 N16 -11.4(6) . . . . ?
C54 N15 C58 N14 -18.2(6) . . . . ?
C55 N15 C58 N14 166.3(4) . . . . ?
C2 N14 C58 N16 -36.6(5) . . . . ?
C52 N14 C58 N16 162.2(4) . . . . ?
C2 N14 C58 N15 145.6(4) . . . . ?
C52 N14 C58 N15 -15.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        69.69
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 964842'
data_global

_publ_contact_author_name        'Dr. Garry Hanan'
_publ_contact_author_address     
;
    Département de Chimie
    Université de Montréal
    C.P. 6128, Succ. Centre-ville
    Montréal, Québec
    Canada H3C 3J7

;


_publ_contact_author_phone       '+1 514 343 7056'
_publ_contact_author_fax         '+1 514 343 2468'
_publ_contact_author_email       garry.hanan@umontreal.ca
_publ_section_title              
;
jana38
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address



'Pal, Amlan K.'
;
       Département de Chimie
       Université de Montréal
       C.P. 6128, Succ. Centre-ville,
       Montréal, Québec
       Canada H3C 3J7
;
'Hanan, Garry S.'
;
       Département de Chimie
       Université de Montréal
       C.P. 6128, Succ. Centre-ville,
       Montréal, Québec
       Canada H3C 3J7
;



_publ_section_abstract           
;
 Here should be written a short abstract
;


_publ_section_comment            
;
 Here should be written the text  of the article
;





_publ_section_exptl_prep         
;
 Small details about the preparation of the compound.
;




_publ_section_exptl_refinement   
;

All non-H atoms were refined by full-matrix least-squares
with anisotropic displacement parameters. The H atoms were 
generated geometrically (C-H 0.95 to 0.98Å)
and were included in the refinement in the riding model approximation; 
their temperature factors were set to 1.5 times those of the 
equivalent isotropic temperature factors of the parent site (methyl) 
and 1.2 times for others. 


;





_publ_section_table_legends      
;

;




_publ_section_acknowledgements   
;

;




_publ_section_references         
;

  APEX2 (2007) version 2.4-0; Bruker Molecular Analysis Research Tool.
  Bruker AXS Inc., Madison, WI 53719-1173. 

  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

  Sheldrick, G.M. (2004). SADABS, Bruker Area Detector Absorption Corrections.
  Bruker AXS Inc., Madison, WI 53719-1173.

  SHELXTL (2001) version 6.12; Bruker Analytical X-ray Systems Inc., 
  Madison, WI 53719-1173. 

  Spek, A.L. (2008). PLATON, A Multipurpose Crystallographic Tool,
  Utrecht University, Utrecht, The Netherlands.

  Maris, T. (2004). UdMX, University of Montréal, Montréal, QC, Canada.

  XPREP (2005) Version 2005/2; X-ray data Preparation and Reciprocal space
  Exploration Program.  Bruker AXS Inc., Madison, WI 53719-1173.
;

# ========================================================
#                     STRUCTURAL DATA                     
# ========================================================   
data_jana38

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 N8'
_chemical_formula_sum            'C18 H26 N8'
_chemical_formula_weight         354.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2
_symmetry_space_group_name_Hall  F2-2d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   16.2300(2)
_cell_length_b                   23.4755(4)
_cell_length_c                   8.97820(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3420.76(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7116
_cell_measurement_theta_min      5.94
_cell_measurement_theta_max      71.96

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      1.377
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8717
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10526
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.94
_diffrn_reflns_theta_max         72.23
_reflns_number_total             1668
_reflns_number_gt                1628
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00074(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_number_reflns         1668
_refine_ls_number_parameters     120
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.04141(7) 0.04218(5) 1.02107(13) 0.0294(3) Uani 1 1 d . . .
N2 N 0.08015(7) 0.08914(4) 0.80634(12) 0.0248(3) Uani 1 1 d . . .
N3 N 0.05958(7) 0.16104(4) 0.62994(12) 0.0272(3) Uani 1 1 d . . .
N4 N 0.07982(7) 0.06487(5) 0.55471(12) 0.0281(3) Uani 1 1 d . . .
C1 C 0.0000 0.0000 1.0848(2) 0.0319(4) Uani 1 2 d S . .
H1 H 0.0000 0.0000 1.1906 0.038 Uiso 1 2 calc SR . .
C2 C 0.03994(7) 0.04273(5) 0.87066(14) 0.0234(3) Uani 1 1 d . . .
C3 C 0.0000 0.0000 0.7888(2) 0.0253(4) Uani 1 2 d S . .
H3 H 0.0000 0.0000 0.6830 0.030 Uiso 1 2 calc SR . .
C4 C 0.10848(8) 0.13606(5) 0.90237(15) 0.0278(3) Uani 1 1 d . . .
H4A H 0.1613 0.1515 0.8646 0.033 Uiso 1 1 calc R . .
H4B H 0.1173 0.1221 1.0052 0.033 Uiso 1 1 calc R . .
C5 C 0.04309(8) 0.18209(5) 0.90129(16) 0.0316(3) Uani 1 1 d . . .
H5A H 0.0603 0.2143 0.9655 0.038 Uiso 1 1 calc R . .
H5B H -0.0095 0.1668 0.9401 0.038 Uiso 1 1 calc R . .
C6 C 0.03198(8) 0.20241(5) 0.74156(16) 0.0299(3) Uani 1 1 d . . .
H6A H -0.0270 0.2109 0.7245 0.036 Uiso 1 1 calc R . .
H6B H 0.0631 0.2383 0.7279 0.036 Uiso 1 1 calc R . .
C7 C 0.05509(9) 0.18221(5) 0.47656(16) 0.0320(3) Uani 1 1 d . . .
H7A H 0.0819 0.2200 0.4707 0.038 Uiso 1 1 calc R . .
H7B H -0.0034 0.1868 0.4475 0.038 Uiso 1 1 calc R . .
C8 C 0.09698(10) 0.14169(6) 0.36954(16) 0.0360(3) Uani 1 1 d . . .
H8A H 0.1575 0.1432 0.3834 0.043 Uiso 1 1 calc R . .
H8B H 0.0843 0.1526 0.2655 0.043 Uiso 1 1 calc R . .
C9 C 0.06555(9) 0.08195(6) 0.40089(16) 0.0310(3) Uani 1 1 d . . .
H9A H 0.0057 0.0804 0.3796 0.037 Uiso 1 1 calc R . .
H9B H 0.0935 0.0547 0.3335 0.037 Uiso 1 1 calc R . .
C10 C 0.07199(7) 0.10383(5) 0.65412(14) 0.0222(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3266(14) . ?
N1 C2 1.3507(16) . ?
N2 C2 1.3952(15) . ?
N2 C10 1.4157(16) . ?
N2 C4 1.4724(14) . ?
N3 C10 1.3752(15) . ?
N3 C6 1.4658(16) . ?
N3 C7 1.4659(17) . ?
N4 C10 1.2842(16) . ?
N4 C9 1.4566(18) . ?
C1 N1 1.3266(14) 2 ?
C1 H1 0.9500 . ?
C2 C3 1.4023(14) . ?
C3 C2 1.4022(14) 2 ?
C3 H3 0.9500 . ?
C4 C5 1.5147(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.522(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5134(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.5186(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
C1 N1 C2 115.44(12) . . ?
C2 N2 C10 123.10(10) . . ?
C2 N2 C4 119.20(10) . . ?
C10 N2 C4 114.35(10) . . ?
C10 N3 C6 125.74(11) . . ?
C10 N3 C7 119.12(10) . . ?
C6 N3 C7 113.72(10) . . ?
C10 N4 C9 116.56(11) . . ?
N1 C1 N1 128.88(18) . 2 ?
N1 C1 H1 115.6 . . ?
N1 C1 H1 115.6 2 . ?
N1 C2 N2 114.39(11) . . ?
N1 C2 C3 121.69(12) . . ?
N2 C2 C3 123.91(12) . . ?
C2 C3 C2 116.78(16) 2 . ?
C2 C3 H3 121.6 2 . ?
C2 C3 H3 121.6 . . ?
N2 C4 C5 108.13(10) . . ?
N2 C4 H4A 110.1 . . ?
C5 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C4 C5 C6 108.22(11) . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N3 C6 C5 113.59(10) . . ?
N3 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 C8 111.16(11) . . ?
N3 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 108.17(12) . . ?
C7 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N4 C9 C8 112.12(12) . . ?
N4 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
N4 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N4 C10 N3 126.89(12) . . ?
N4 C10 N2 119.22(11) . . ?
N3 C10 N2 113.82(10) . . ?

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
C2 N1 C1 N1 1.27(7) . . . 2 ?
C1 N1 C2 N2 176.73(8) . . . . ?
C1 N1 C2 C3 -2.54(15) . . . . ?
C10 N2 C2 N1 -167.07(11) . . . . ?
C4 N2 C2 N1 -8.93(15) . . . . ?
C10 N2 C2 C3 12.19(16) . . . . ?
C4 N2 C2 C3 170.33(9) . . . . ?
N1 C2 C3 C2 1.35(8) . . . 2 ?
N2 C2 C3 C2 -177.86(12) . . . 2 ?
C2 N2 C4 C5 -95.55(13) . . . . ?
C10 N2 C4 C5 64.43(14) . . . . ?
N2 C4 C5 C6 -59.99(13) . . . . ?
C10 N3 C6 C5 18.39(17) . . . . ?
C7 N3 C6 C5 -175.41(10) . . . . ?
C4 C5 C6 N3 21.89(14) . . . . ?
C10 N3 C7 C8 -22.05(16) . . . . ?
C6 N3 C7 C8 170.75(11) . . . . ?
N3 C7 C8 C9 48.84(16) . . . . ?
C10 N4 C9 C8 36.75(18) . . . . ?
C7 C8 C9 N4 -57.35(16) . . . . ?
C9 N4 C10 N3 -6.92(19) . . . . ?
C9 N4 C10 N2 176.20(11) . . . . ?
C6 N3 C10 N4 164.89(12) . . . . ?
C7 N3 C10 N4 -0.64(19) . . . . ?
C6 N3 C10 N2 -18.08(17) . . . . ?
C7 N3 C10 N2 176.39(11) . . . . ?
C2 N2 C10 N4 -48.04(16) . . . . ?
C4 N2 C10 N4 152.86(11) . . . . ?
C2 N2 C10 N3 134.68(11) . . . . ?
C4 N2 C10 N3 -24.42(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        72.23
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 964843'
<html>
    <head>
        <title>Server cannot append header after HTTP headers have been sent.</title>
        <style>
         body {font-family:"Verdana";font-weight:normal;font-size: .7em;color:black;} 
         p {font-family:"Verdana";font-weight:normal;color:black;margin-top: -5px}
         b {font-family:"Verdana";font-weight:bold;color:black;margin-top: -5px}
         H1 { font-family:"Verdana";font-weight:normal;font-size:18pt;color:red }
         H2 { font-family:"Verdana";font-weight:normal;font-size:14pt;color:maroon }
         pre {font-family:"Lucida Console";font-size: .9em}
         .marker {font-weight: bold; color: black;text-decoration: none;}
         .version {color: gray;}
         .error {margin-bottom: 10px;}
         .expandable { text-decoration:underline; font-weight:bold; color:navy; cursor:hand; }
        </style>
    </head>

    <body bgcolor="white">

            <span><H1>Server Error in '/' Application.<hr width=100% size=1 color=silver></H1>

            <h2> <i>Server cannot append header after HTTP headers have been sent.</i> </h2></span>

            <font face="Arial, Helvetica, Geneva, SunSans-Regular, sans-serif ">

            <b> Description: </b>An unhandled exception occurred during the execution of the current web request. Please review the stack trace for more information about the error and where it originated in the code.

            <br><br>

            <b> Exception Details: </b>System.Web.HttpException: Server cannot append header after HTTP headers have been sent.<br><br>

            <b>Source Error:</b> <br><br>

            <table width=100% bgcolor="#ffffcc">
               <tr>
                  <td>
                      <code>

An unhandled exception was generated during the execution of the current web request. Information regarding the origin and location of the exception can be identified using the exception stack trace below.</code>

                  </td>
               </tr>
            </table>

            <br>

            <b>Stack Trace:</b> <br><br>

            <table width=100% bgcolor="#ffffcc">
               <tr>
                  <td>
                      <code><pre>

[HttpException (0x80004005): Server cannot append header after HTTP headers have been sent.]
   System.Web.HttpResponse.AppendHeader(String name, String value) +4415918
   CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.ShowErrorPanel() +170
   CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.GetCifFileContentAndHandleErrors(Int32 curatedDataReference) +172
   CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.btnDownloadAll_OnClick(Object sender, EventArgs e) +1331
   System.Web.UI.WebControls.Button.OnClick(EventArgs e) +115
   System.Web.UI.WebControls.Button.RaisePostBackEvent(String eventArgument) +140
   System.Web.UI.Page.RaisePostBackEvent(IPostBackEventHandler sourceControl, String eventArgument) +29
   System.Web.UI.Page.ProcessRequestMain(Boolean includeStagesBeforeAsyncPoint, Boolean includeStagesAfterAsyncPoint) +2981
</pre></code>

                  </td>
               </tr>
            </table>

            <br>

            <hr width=100% size=1 color=silver>

            <b>Version Information:</b>&nbsp;Microsoft .NET Framework Version:2.0.50727.5472; ASP.NET Version:2.0.50727.5474

            </font>

    </body>
</html>
<!-- 
[HttpException]: Server cannot append header after HTTP headers have been sent.
   at System.Web.HttpResponse.AppendHeader(String name, String value)
   at CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.ShowErrorPanel()
   at CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.GetCifFileContentAndHandleErrors(Int32 curatedDataReference)
   at CCDC.Internet.Site.Code.CustomWebParts.CifDepositoryResult.CifDepositoryResultUserControl.btnDownloadAll_OnClick(Object sender, EventArgs e)
   at System.Web.UI.WebControls.Button.OnClick(EventArgs e)
   at System.Web.UI.WebControls.Button.RaisePostBackEvent(String eventArgument)
   at System.Web.UI.Page.RaisePostBackEvent(IPostBackEventHandler sourceControl, String eventArgument)
   at System.Web.UI.Page.ProcessRequestMain(Boolean includeStagesBeforeAsyncPoint, Boolean includeStagesAfterAsyncPoint)
[HttpUnhandledException]: Exception of type 'System.Web.HttpUnhandledException' was thrown.
   at System.Web.UI.Page.HandleError(Exception e)
   at System.Web.UI.Page.ProcessRequestMain(Boolean includeStagesBeforeAsyncPoint, Boolean includeStagesAfterAsyncPoint)
   at System.Web.UI.Page.ProcessRequest(Boolean includeStagesBeforeAsyncPoint, Boolean includeStagesAfterAsyncPoint)
   at System.Web.UI.Page.ProcessRequest()
   at System.Web.UI.Page.ProcessRequest(HttpContext context)
   at ASP.ONECOLUMNPAGELAYOUT_ASPX__1831996687.ProcessRequest(HttpContext context)
   at Microsoft.SharePoint.Publishing.TemplateRedirectionPage.ProcessRequest(HttpContext context)
   at System.Web.HttpApplication.CallHandlerExecutionStep.System.Web.HttpApplication.IExecutionStep.Execute()
   at System.Web.HttpApplication.ExecuteStep(IExecutionStep step, Boolean& completedSynchronously)
--><!-- 
This error page might contain sensitive information because ASP.NET is configured to show verbose error messages using &lt;customErrors mode="Off"/&gt;. Consider using &lt;customErrors mode="On"/&gt; or &lt;customErrors mode="RemoteOnly"/&gt; in production environments.-->