# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Dr. Garry Hanan'

_publ_contact_author_address     
;
Departement de Chimie
Universite de Montreal
C.P. 6128, Succ. Centre-ville
Montreal, Quebec
Canada H3C 3J7

;

_publ_contact_author_phone       '+1 514 343 7056'
_publ_contact_author_fax         '+1 514 343 7586'
_publ_contact_author_email       garry.hanan@umontreal.ca

_publ_section_title              
;
Prolonged luminescence lifetimes in Ru(II)
complexes via the multichromophore approach: Can the excited-state
storage element be on a ligand not involved in the MLCT emitting state?
;

#==============================================================================
#                              4. TEXT
#==============================================================================

_publ_section_abstract           
;
A novel series of ruthenium terpyridine complexes with bichromophoric
units separated by more than 1 nm display an extraordinary enhancement
of their luminescence lifetimes compared to the parent Ru(tpy)22+
chromophore.
;

_publ_section_comment            
;
To finish the structure, it was decided to use the PLATON (Spek, 2000)
facility SQUEEZE to handle the disordered solvent.  PLATON identified a
large potential solvent volume of 1865.3\%A^3^, or 28.6% of the
cell volume. The use of PLATON/SQUEEZE resulted in a 2.0% improvement in R1
while correcting for 458 electrons/cell.  The reported structure is based
on the PLATON/SQUEEZE corrected data.  The actual solvent content is unknown,
so several quantities reported in table 1 [empirical formula, density,
absorption coefficient, F(000)] are incorrect and should be indicated
as such in future publications.

;

_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 0.94\%A)
and were included in the refinement in the riding model approximation;
their temperature factors were set to 1.2 times those of the
equivalent isotropic temperature factors of the parent site.
A final verification of possible voids was performed using the VOID routine
of the PLATON program (Spek, 2000).

;

_publ_section_references         
;

Bruker (1997). SHELXTL (1997). Release 5.10; The Complete Software Package
for Single Crystal Structure Determination.  Bruker AXS Inc.,
Madison, USA.

Bruker (1999a). SAINT Release 6.06. Integration Software for Single Crystal
Data. Bruker AXS Inc., Madison, USA.

Bruker (1999b). SMART Release 5.059; Bruker Molecular Analysis Research Tool,
Bruker AXS Inc., Madison, USA.

Sheldrick, G. M. (1986). SHELXS86. Program for Crystal Structure
solution. University of Gottingen, Germany.

Sheldrick, G. M. (1996). SADABS, Bruker Area Detector Absorption Corrections.
Bruker AXS Inc., Madison, USA.

Sheldrick, G. M. (1997a). SHELXS97. Program for Crystal Structure
solution. University of Gottingen, Germany.

Sheldrick, G. M. (1997b). SHELXL97. Program for crystal structure
refinement. University of Gottingen, Germany.

Spek, A. L. (2000). PLATON,  2000 version; Molecular Geometry Program,
University of Utrecht, Utrecht, Holland.

;

_publ_section_figure_captions    
;
Fig 1 Ortep view of the title compound.
Thermal ellipsoids are shown at 30% probability levels.
;

_publ_section_table_legends      
;
Table 1.  Selected geometric parameters (\%A, \%) for the title compound.
;

_publ_section_acknowledgements   
;
We are grateful to the Natural Sciences and Engineering Research
Council of Canada and the Minist\`ere de l'Education du Quebec
for financial support.
;
loop_
_publ_author_name
'Garry Hanan'
'Sebastiano Campagna'
'Frederique Loiseau'
'Jianhua Wang'

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

data_gary36
_database_code_depnum_ccdc_archive 'CCDC 235987'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H35 Br N8 Ru, 2(F6 P)'
_chemical_formula_sum            'C54 H35 Br F12 N8 P2 Ru'
_chemical_formula_weight         1266.82
_chemical_compound_source        'Synthesized by the authors. See text'

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'
F F 0.0727 0.0534 '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'
Br Br -0.6763 1.2805 '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   P21/c
_symmetry_space_group_name_hall  '-P 2ybc'

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

_cell_length_a                   25.1776(18)
_cell_length_b                   11.4829(8)
_cell_length_c                   23.2866(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.716(3)
_cell_angle_gamma                90.00
_cell_volume                     6511.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    16364
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      56.91

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    3.765
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Platform diffractometer, equipped with a Bruker SMART 2K
Charged-Coupled Device (CCD) Area Detector using the program SMART and
normal focus sealed tube source graphite monochromated Cu-K\a radiation.
The crystal-to-detector distance was 4.908 cm, and the data collection
was carried out in 512 x 512 pixel mode, utilizing 4 x 4 pixel binning.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 9.0 degree
scan in 30 frames over four different parts of the reciprocal space
(120 frames total).  One complete sphere of data was collected, to
better than 0.8\%A resolution.  Upon completion of the data collection,
the first 101 frames were recollected in order to improve the decay
correction analysis.
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 5.5
_diffrn_standards_number         358
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            55391
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         58.15
_reflns_number_total             9043
_reflns_number_gt                4640
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 1999)'
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0259P)^2^] where P=(Fo^2^+2Fc^2^)/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_number_reflns         9043
_refine_ls_number_parameters     819
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.034
_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
Ru Ru 0.352783(18) 0.26531(3) 0.394653(19) 0.05169(17) Uani 1 1 d . . .
Br Br 0.91864(4) 0.21172(10) 0.80561(5) 0.1850(5) Uani 1 1 d . . .
N11 N 0.3628(2) 0.1690(3) 0.3230(2) 0.0491(12) Uani 1 1 d . . .
C12 C 0.4083(3) 0.1204(5) 0.3157(3) 0.0566(16) Uani 1 1 d . . .
H12 H 0.4408 0.1285 0.3460 0.068 Uiso 1 1 calc R . .
C13 C 0.4103(3) 0.0586(5) 0.2657(3) 0.0650(18) Uani 1 1 d . . .
H13 H 0.4431 0.0234 0.2624 0.078 Uiso 1 1 calc R . .
C14 C 0.3637(3) 0.0496(5) 0.2212(3) 0.0661(18) Uani 1 1 d . . .
H14 H 0.3641 0.0086 0.1864 0.079 Uiso 1 1 calc R . .
C15 C 0.3157(3) 0.1007(5) 0.2270(3) 0.0644(17) Uani 1 1 d . . .
H15 H 0.2833 0.0951 0.1964 0.077 Uiso 1 1 calc R . .
C16 C 0.3160(3) 0.1599(4) 0.2784(3) 0.0497(15) Uani 1 1 d . . .
C17 C 0.2673(3) 0.2176(5) 0.2897(3) 0.0539(15) Uani 1 1 d . . .
N18 N 0.27879(19) 0.2718(4) 0.3428(2) 0.0508(12) Uani 1 1 d . . .
C19 C 0.2395(3) 0.3278(5) 0.3604(3) 0.0543(16) Uani 1 1 d . . .
C120 C 0.1861(3) 0.3295(5) 0.3249(3) 0.0657(18) Uani 1 1 d . . .
H120 H 0.1586 0.3688 0.3379 0.079 Uiso 1 1 calc R . .
C121 C 0.1732(3) 0.2737(6) 0.2703(3) 0.0656(17) Uani 1 1 d . . .
C122 C 0.2150(3) 0.2166(5) 0.2522(3) 0.0674(17) Uani 1 1 d . . .
H122 H 0.2079 0.1783 0.2154 0.081 Uiso 1 1 calc R . .
C123 C 0.2588(3) 0.3839(5) 0.4177(3) 0.0549(16) Uani 1 1 d . . .
N124 N 0.3128(2) 0.3677(3) 0.4443(2) 0.0522(13) Uani 1 1 d . . .
C125 C 0.3356(3) 0.4148(5) 0.4964(3) 0.0635(18) Uani 1 1 d . . .
H125 H 0.3732 0.4028 0.5135 0.076 Uiso 1 1 calc R . .
C126 C 0.3059(4) 0.4809(5) 0.5262(3) 0.077(2) Uani 1 1 d . . .
H126 H 0.3229 0.5145 0.5631 0.093 Uiso 1 1 calc R . .
C127 C 0.2509(4) 0.4968(5) 0.5012(4) 0.082(2) Uani 1 1 d . . .
H127 H 0.2298 0.5408 0.5213 0.098 Uiso 1 1 calc R . .
C128 C 0.2265(3) 0.4492(5) 0.4470(3) 0.080(2) Uani 1 1 d . . .
H128 H 0.1888 0.4600 0.4297 0.095 Uiso 1 1 calc R . .
C129 C 0.1169(3) 0.2686(7) 0.2302(4) 0.081(2) Uani 1 1 d . . .
C130 C 0.0790(4) 0.1863(7) 0.2397(4) 0.088(2) Uani 1 1 d . . .
C131 C 0.0903(3) 0.1086(9) 0.2881(4) 0.120(3) Uani 1 1 d . . .
H131 H 0.1242 0.1132 0.3167 0.144 Uiso 1 1 calc R . .
C132 C 0.0515(5) 0.0242(8) 0.2941(5) 0.165(4) Uani 1 1 d . . .
H132 H 0.0600 -0.0304 0.3251 0.199 Uiso 1 1 calc R . .
C133 C 0.0000(5) 0.0230(10) 0.2529(6) 0.171(4) Uani 1 1 d . . .
H133 H -0.0265 -0.0306 0.2586 0.205 Uiso 1 1 calc R . .
C134 C -0.0131(4) 0.0936(10) 0.2066(5) 0.150(4) Uani 1 1 d . . .
H134 H -0.0474 0.0867 0.1789 0.180 Uiso 1 1 calc R . .
C135 C 0.0257(4) 0.1813(8) 0.1987(5) 0.106(3) Uani 1 1 d . . .
C136 C 0.0122(4) 0.2568(10) 0.1516(4) 0.113(3) Uani 1 1 d . . .
H136 H -0.0227 0.2519 0.1249 0.135 Uiso 1 1 calc R . .
C137 C 0.0485(4) 0.3388(8) 0.1426(4) 0.097(2) Uani 1 1 d . . .
C138 C 0.0341(4) 0.4171(9) 0.0936(4) 0.132(3) Uani 1 1 d . . .
H138 H -0.0008 0.4126 0.0668 0.158 Uiso 1 1 calc R . .
C139 C 0.0699(5) 0.4962(9) 0.0858(4) 0.148(4) Uani 1 1 d . . .
H139 H 0.0597 0.5488 0.0539 0.178 Uiso 1 1 calc R . .
C140 C 0.1229(4) 0.5028(8) 0.1244(5) 0.133(3) Uani 1 1 d . . .
H140 H 0.1480 0.5580 0.1171 0.160 Uiso 1 1 calc R . .
C141 C 0.1383(3) 0.4316(7) 0.1713(4) 0.106(3) Uani 1 1 d . . .
H141 H 0.1736 0.4396 0.1969 0.127 Uiso 1 1 calc R . .
C142 C 0.1027(3) 0.3448(8) 0.1832(4) 0.083(2) Uani 1 1 d . . .
N21 N 0.3458(2) 0.1182(3) 0.4448(2) 0.0512(12) Uani 1 1 d . . .
C22 C 0.3009(3) 0.0546(5) 0.4411(3) 0.0642(18) Uani 1 1 d . . .
H22 H 0.2683 0.0747 0.4130 0.077 Uiso 1 1 calc R . .
C23 C 0.3013(3) -0.0416(5) 0.4780(3) 0.075(2) Uani 1 1 d . . .
H23 H 0.2695 -0.0867 0.4743 0.090 Uiso 1 1 calc R . .
C24 C 0.3483(3) -0.0689(5) 0.5192(3) 0.074(2) Uani 1 1 d . . .
H24 H 0.3491 -0.1334 0.5443 0.089 Uiso 1 1 calc R . .
C25 C 0.3946(3) -0.0027(5) 0.5244(3) 0.0638(17) Uani 1 1 d . . .
H25 H 0.4270 -0.0206 0.5534 0.077 Uiso 1 1 calc R . .
C26 C 0.3930(3) 0.0921(5) 0.4859(3) 0.0500(15) Uani 1 1 d . . .
C27 C 0.4396(3) 0.1699(5) 0.4881(3) 0.0472(15) Uani 1 1 d . . .
N28 N 0.42582(17) 0.2581(4) 0.44705(17) 0.0449(11) Uani 1 1 d . . .
C29 C 0.4640(3) 0.3391(5) 0.4442(2) 0.0463(15) Uani 1 1 d . . .
C210 C 0.5161(3) 0.3357(4) 0.4810(3) 0.0493(15) Uani 1 1 d . . .
H210 H 0.5416 0.3936 0.4779 0.059 Uiso 1 1 calc R . .
C211 C 0.5316(3) 0.2467(5) 0.5231(2) 0.0494(14) Uani 1 1 d . . .
C212 C 0.4912(3) 0.1629(5) 0.5256(2) 0.0530(16) Uani 1 1 d . . .
H212 H 0.4998 0.1016 0.5532 0.064 Uiso 1 1 calc R . .
C213 C 0.4435(3) 0.4246(5) 0.3981(2) 0.0430(14) Uani 1 1 d . . .
N214 N 0.3898(2) 0.4090(3) 0.3667(2) 0.0469(12) Uani 1 1 d . . .
C215 C 0.3669(2) 0.4797(5) 0.3221(2) 0.0548(16) Uani 1 1 d . . .
H215 H 0.3303 0.4662 0.3009 0.066 Uiso 1 1 calc R . .
C216 C 0.3950(3) 0.5722(5) 0.3058(3) 0.0590(17) Uani 1 1 d . . .
H216 H 0.3779 0.6215 0.2742 0.071 Uiso 1 1 calc R . .
C217 C 0.4489(3) 0.5902(4) 0.3371(3) 0.0576(17) Uani 1 1 d . . .
H217 H 0.4690 0.6526 0.3271 0.069 Uiso 1 1 calc R . .
C218 C 0.4729(2) 0.5166(5) 0.3829(2) 0.0503(15) Uani 1 1 d . . .
H218 H 0.5096 0.5287 0.4041 0.060 Uiso 1 1 calc R . .
C219 C 0.5863(3) 0.2395(5) 0.5631(3) 0.0534(15) Uani 1 1 d . . .
N220 N 0.5956(2) 0.1575(4) 0.6056(2) 0.0605(14) Uani 1 1 d . . .
C221 C 0.6458(3) 0.1569(5) 0.6412(3) 0.0681(19) Uani 1 1 d . . .
H221 H 0.6536 0.1015 0.6719 0.082 Uiso 1 1 calc R . .
C222 C 0.6880(3) 0.2322(6) 0.6364(3) 0.0620(16) Uani 1 1 d . . .
C223 C 0.6729(3) 0.3104(5) 0.5901(3) 0.0619(17) Uani 1 1 d . . .
H223 H 0.6997 0.3622 0.5839 0.074 Uiso 1 1 calc R . .
N224 N 0.6230(2) 0.3174(4) 0.5540(2) 0.0601(14) Uani 1 1 d . . .
C225 C 0.7436(3) 0.2267(5) 0.6754(3) 0.079(2) Uani 1 1 d . . .
C226 C 0.7674(4) 0.1290(8) 0.7013(4) 0.142(3) Uani 1 1 d U . .
H226 H 0.7481 0.0586 0.6923 0.170 Uiso 1 1 calc R . .
C227 C 0.8213(4) 0.1262(9) 0.7423(4) 0.157(4) Uani 1 1 d U . .
H227 H 0.8350 0.0566 0.7617 0.188 Uiso 1 1 calc R . .
C228 C 0.8495(3) 0.2171(7) 0.7517(4) 0.120(3) Uani 1 1 d . . .
C229 C 0.8308(4) 0.3156(9) 0.7256(4) 0.138(3) Uani 1 1 d U . .
H229 H 0.8522 0.3837 0.7330 0.165 Uiso 1 1 calc R . .
C230 C 0.7770(4) 0.3175(8) 0.6854(4) 0.135(3) Uani 1 1 d U . .
H230 H 0.7649 0.3872 0.6650 0.162 Uiso 1 1 calc R . .
P1 P 0.5603(6) 0.2475(13) 0.3299(7) 0.0697(10) Uani 0.38(2) 1 d PD A -1
F11 F 0.5484(12) 0.189(2) 0.3873(10) 0.108(9) Uani 0.38(2) 1 d PDU A -1
F12 F 0.5006(7) 0.3003(17) 0.3112(8) 0.106(6) Uani 0.38(2) 1 d PDU A -1
F13 F 0.5377(10) 0.1342(12) 0.2936(10) 0.080(7) Uani 0.38(2) 1 d PDU A -1
F14 F 0.6193(7) 0.192(3) 0.3494(10) 0.141(9) Uani 0.38(2) 1 d PDU A -1
F15 F 0.5834(10) 0.3617(18) 0.3646(9) 0.103(7) Uani 0.38(2) 1 d PDU A -1
F16 F 0.5728(10) 0.298(2) 0.2712(8) 0.094(7) Uani 0.38(2) 1 d PDU A -1
P2 P 0.5692(4) 0.2463(8) 0.3293(4) 0.0697(10) Uani 0.62(2) 1 d PD A -2
F21 F 0.5304(9) 0.3558(14) 0.3183(5) 0.126(6) Uani 0.62(2) 1 d PDU A -2
F22 F 0.6001(6) 0.2891(12) 0.2816(5) 0.083(4) Uani 0.62(2) 1 d PDU A -2
F23 F 0.5253(5) 0.1785(16) 0.2798(5) 0.103(5) Uani 0.62(2) 1 d PDU A -2
F24 F 0.5373(7) 0.2061(15) 0.3766(6) 0.094(5) Uani 0.62(2) 1 d PDU A -2
F25 F 0.6113(7) 0.3141(11) 0.3798(5) 0.109(4) Uani 0.62(2) 1 d PDU A -2
F26 F 0.6079(5) 0.1365(8) 0.3408(5) 0.083(4) Uani 0.62(2) 1 d PDU A -2
P3 P 0.1508(3) 0.7687(7) 0.4737(4) 0.143(2) Uani 0.693(15) 1 d PD B -1
F31 F 0.2136(5) 0.7514(13) 0.4759(8) 0.201(7) Uani 0.693(15) 1 d PDU B -1
F32 F 0.1345(7) 0.8460(11) 0.4163(5) 0.223(7) Uani 0.693(15) 1 d PDU B -1
F33 F 0.1712(6) 0.8877(9) 0.5099(6) 0.203(7) Uani 0.693(15) 1 d PDU B -1
F34 F 0.1655(5) 0.7034(10) 0.5355(5) 0.196(5) Uani 0.693(15) 1 d PDU B -1
F35 F 0.1309(3) 0.6550(9) 0.4380(6) 0.171(5) Uani 0.693(15) 1 d PDU B -1
F36 F 0.0910(4) 0.7864(12) 0.4832(6) 0.210(5) Uani 0.693(15) 1 d PDU B -1
P4 P 0.1558(6) 0.8007(16) 0.4591(8) 0.143(2) Uani 0.307(15) 1 d PD B -2
F41 F 0.1729(8) 0.9102(19) 0.4262(9) 0.168(10) Uani 0.307(15) 1 d PDU B -2
F42 F 0.0995(6) 0.857(2) 0.4615(11) 0.150(9) Uani 0.307(15) 1 d PDU B -2
F43 F 0.1895(10) 0.856(3) 0.5196(8) 0.188(15) Uani 0.307(15) 1 d PDU B -2
F44 F 0.2105(7) 0.741(2) 0.4532(10) 0.098(8) Uani 0.307(15) 1 d PDU B -2
F45 F 0.1268(8) 0.739(3) 0.3991(10) 0.189(11) Uani 0.307(15) 1 d PDU B -2
F46 F 0.1459(11) 0.690(2) 0.4969(16) 0.188(14) Uani 0.307(15) 1 d PDU B -2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru 0.0650(3) 0.0407(3) 0.0513(3) 0.0007(3) 0.0184(2) -0.0001(3)
Br 0.1054(8) 0.2131(12) 0.1917(11) 0.0090(9) -0.0448(8) 0.0082(8)
N11 0.051(4) 0.041(3) 0.055(4) 0.006(2) 0.014(3) 0.005(3)
C12 0.060(5) 0.044(4) 0.064(5) -0.008(3) 0.014(4) -0.003(3)
C13 0.062(5) 0.059(4) 0.072(5) -0.010(4) 0.013(4) 0.008(3)
C14 0.093(6) 0.055(4) 0.056(5) -0.007(3) 0.030(5) 0.000(4)
C15 0.060(5) 0.060(4) 0.075(5) -0.004(4) 0.021(4) 0.007(4)
C16 0.063(5) 0.044(4) 0.046(4) -0.003(3) 0.022(4) 0.006(3)
C17 0.047(5) 0.049(4) 0.066(5) 0.001(4) 0.016(4) 0.005(3)
N18 0.070(4) 0.034(3) 0.062(4) -0.004(3) 0.041(3) -0.001(3)
C19 0.055(5) 0.055(4) 0.050(5) 0.003(4) 0.008(4) -0.010(4)
C120 0.077(6) 0.063(4) 0.060(5) 0.001(4) 0.025(4) 0.002(4)
C121 0.034(5) 0.080(5) 0.077(5) 0.012(4) 0.003(4) 0.001(4)
C122 0.065(5) 0.067(4) 0.071(5) 0.002(4) 0.019(5) 0.003(4)
C123 0.070(5) 0.040(4) 0.062(5) 0.004(4) 0.030(5) 0.000(4)
N124 0.068(4) 0.048(3) 0.043(4) 0.001(3) 0.019(3) -0.003(3)
C125 0.093(6) 0.052(4) 0.047(5) -0.005(3) 0.022(5) 0.004(4)
C126 0.098(6) 0.078(5) 0.059(5) -0.013(4) 0.024(5) -0.008(5)
C127 0.112(7) 0.074(5) 0.071(6) -0.015(4) 0.046(5) 0.004(5)
C128 0.098(6) 0.064(4) 0.085(6) -0.001(4) 0.039(5) 0.010(4)
C129 0.082(7) 0.060(5) 0.114(7) 0.006(5) 0.048(6) 0.001(5)
C130 0.062(7) 0.104(6) 0.086(6) 0.004(5) -0.004(5) -0.001(5)
C131 0.081(7) 0.139(8) 0.137(8) 0.024(7) 0.019(6) -0.013(6)
C132 0.122(9) 0.160(9) 0.211(12) 0.068(8) 0.036(9) -0.030(8)
C133 0.090(9) 0.184(11) 0.226(13) 0.055(10) 0.014(9) -0.032(8)
C134 0.087(8) 0.164(10) 0.190(12) 0.031(8) 0.015(8) -0.018(8)
C135 0.077(8) 0.103(7) 0.141(9) -0.002(6) 0.034(8) -0.012(6)
C136 0.076(7) 0.142(8) 0.115(8) 0.002(7) 0.013(6) -0.002(7)
C137 0.077(8) 0.115(7) 0.097(7) 0.008(6) 0.019(6) 0.001(6)
C138 0.121(9) 0.136(8) 0.118(9) 0.014(7) -0.006(7) -0.010(7)
C139 0.140(10) 0.149(9) 0.131(9) 0.047(7) -0.011(8) -0.008(8)
C140 0.084(8) 0.167(9) 0.129(8) 0.042(7) -0.009(6) -0.021(6)
C141 0.105(7) 0.106(6) 0.093(7) 0.019(5) 0.002(6) 0.002(6)
C142 0.054(6) 0.092(6) 0.100(7) -0.008(5) 0.016(6) -0.011(5)
N21 0.059(4) 0.042(3) 0.056(3) -0.001(2) 0.022(3) -0.004(3)
C22 0.058(5) 0.061(4) 0.076(5) -0.001(4) 0.022(4) -0.008(4)
C23 0.096(6) 0.055(5) 0.080(5) 0.003(4) 0.034(5) -0.025(4)
C24 0.096(6) 0.058(4) 0.067(5) 0.012(4) 0.018(5) -0.008(5)
C25 0.086(5) 0.048(4) 0.060(5) 0.002(4) 0.023(4) -0.006(4)
C26 0.056(5) 0.050(4) 0.045(4) -0.002(3) 0.015(4) 0.004(4)
C27 0.047(5) 0.046(4) 0.049(4) -0.009(3) 0.012(4) 0.000(4)
N28 0.068(3) 0.026(3) 0.046(3) 0.004(3) 0.024(3) 0.003(3)
C29 0.063(5) 0.038(4) 0.034(4) 0.001(3) 0.007(4) 0.004(4)
C210 0.073(5) 0.027(3) 0.046(4) 0.003(3) 0.011(4) -0.002(3)
C211 0.064(5) 0.042(4) 0.045(4) -0.011(3) 0.020(4) 0.004(4)
C212 0.077(5) 0.039(4) 0.046(4) 0.008(3) 0.021(4) 0.011(4)
C213 0.052(5) 0.036(4) 0.042(4) -0.006(3) 0.014(4) 0.006(3)
N214 0.073(4) 0.032(3) 0.039(3) 0.005(2) 0.019(3) 0.009(3)
C215 0.074(5) 0.047(4) 0.045(4) -0.002(3) 0.018(4) 0.002(4)
C216 0.076(5) 0.053(4) 0.050(4) 0.013(3) 0.020(4) 0.009(4)
C217 0.084(6) 0.041(4) 0.055(4) 0.008(3) 0.032(4) 0.001(4)
C218 0.070(5) 0.040(4) 0.043(4) -0.001(3) 0.019(3) 0.001(3)
C219 0.066(5) 0.041(4) 0.050(4) -0.011(4) 0.009(4) -0.001(4)
N220 0.078(4) 0.041(3) 0.057(4) 0.011(3) 0.006(3) 0.002(3)
C221 0.080(6) 0.048(4) 0.071(5) 0.013(3) 0.008(5) 0.005(4)
C222 0.067(5) 0.055(4) 0.053(4) -0.004(4) -0.005(4) 0.008(4)
C223 0.071(5) 0.054(4) 0.057(5) 0.000(4) 0.011(4) 0.001(4)
N224 0.064(4) 0.050(3) 0.061(4) 0.007(3) 0.007(3) 0.003(3)
C225 0.101(6) 0.032(4) 0.088(5) 0.011(4) -0.004(5) -0.005(4)
C226 0.141(7) 0.116(6) 0.142(7) 0.018(5) -0.011(6) -0.024(6)
C227 0.128(7) 0.139(7) 0.169(7) 0.056(6) -0.023(6) 0.002(6)
C228 0.087(6) 0.066(5) 0.190(9) 0.024(6) 0.005(6) -0.007(5)
C229 0.102(6) 0.150(7) 0.150(7) 0.013(6) 0.011(5) -0.032(6)
C230 0.113(6) 0.148(6) 0.131(6) 0.055(5) 0.006(5) -0.024(6)
P1 0.093(3) 0.0611(14) 0.0594(13) -0.0075(12) 0.0288(19) 0.0072(18)
F11 0.132(15) 0.105(11) 0.087(13) 0.039(9) 0.029(10) 0.052(10)
F12 0.091(10) 0.092(10) 0.127(10) -0.009(8) 0.013(8) 0.006(8)
F13 0.119(14) 0.044(7) 0.090(12) 0.000(7) 0.051(10) 0.002(7)
F14 0.102(11) 0.177(19) 0.137(13) 0.022(14) 0.019(9) 0.030(12)
F15 0.115(14) 0.090(11) 0.115(12) -0.049(9) 0.049(10) -0.020(9)
F16 0.131(16) 0.068(9) 0.082(9) 0.001(7) 0.029(10) -0.009(11)
P2 0.093(3) 0.0611(14) 0.0594(13) -0.0075(12) 0.0288(19) 0.0072(18)
F21 0.152(12) 0.114(9) 0.116(7) 0.011(6) 0.042(8) 0.091(9)
F22 0.112(9) 0.064(5) 0.090(7) -0.007(5) 0.057(6) -0.006(6)
F23 0.090(7) 0.141(11) 0.073(6) -0.010(7) 0.012(5) -0.018(8)
F24 0.106(8) 0.137(10) 0.056(6) -0.014(6) 0.050(6) -0.011(8)
F25 0.135(9) 0.077(6) 0.104(6) -0.049(5) 0.010(6) -0.014(6)
F26 0.109(8) 0.054(5) 0.100(6) 0.001(4) 0.050(6) 0.012(4)
P3 0.119(3) 0.122(5) 0.176(5) -0.003(4) 0.016(3) 0.022(3)
F31 0.137(10) 0.121(9) 0.344(17) 0.040(11) 0.062(10) -0.014(7)
F32 0.285(15) 0.155(10) 0.209(10) 0.070(9) 0.027(11) 0.057(10)
F33 0.197(12) 0.177(8) 0.221(13) -0.044(8) 0.029(8) 0.052(8)
F34 0.195(10) 0.231(10) 0.155(9) 0.061(7) 0.028(7) 0.041(8)
F35 0.158(7) 0.139(8) 0.208(11) -0.046(8) 0.032(7) -0.004(6)
F36 0.159(9) 0.242(11) 0.243(11) 0.009(9) 0.077(7) 0.072(8)
P4 0.119(3) 0.122(5) 0.176(5) -0.003(4) 0.016(3) 0.022(3)
F41 0.137(15) 0.201(17) 0.157(15) 0.026(12) 0.018(11) -0.024(11)
F42 0.048(10) 0.233(18) 0.170(16) -0.008(14) 0.033(10) 0.032(11)
F43 0.150(18) 0.27(2) 0.172(19) -0.062(16) 0.091(15) -0.076(16)
F44 0.059(11) 0.115(14) 0.129(12) -0.018(10) 0.041(8) 0.007(10)
F45 0.170(14) 0.207(19) 0.175(16) -0.045(15) 0.014(12) -0.050(15)
F46 0.152(19) 0.20(2) 0.23(2) 0.043(18) 0.076(17) -0.060(15)

_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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru N28 . . 1.933(4) Y
Ru N18 . . 1.947(5) Y
Ru N11 . . 2.070(4) Y
Ru N124 . . 2.079(4) Y
Ru N214 . . 2.080(4) Y
Ru N21 . . 2.085(4) Y
Br C228 . . 1.871(8) Y
N11 C12 . . 1.325(6) Y
N11 C16 . . 1.360(6) Y
C12 C13 . . 1.374(7) Y
C12 H12 . . 0.94 ?
C13 C14 . . 1.357(7) Y
C13 H13 . . 0.94 ?
C14 C15 . . 1.381(7) Y
C14 H14 . . 0.94 ?
C15 C16 . . 1.375(7) Y
C15 H15 . . 0.94 ?
C16 C17 . . 1.475(7) Y
C17 N18 . . 1.348(6) Y
C17 C122 . . 1.383(7) Y
N18 C19 . . 1.329(6) Y
C19 C120 . . 1.387(7) Y
C19 C123 . . 1.450(7) Y
C120 C121 . . 1.385(7) Y
C120 H120 . . 0.94 ?
C121 C122 . . 1.394(7) Y
C121 C129 . . 1.488(9) Y
C122 H122 . . 0.94 ?
C123 N124 . . 1.356(6) Y
C123 C128 . . 1.404(7) Y
N124 C125 . . 1.319(6) Y
C125 C126 . . 1.373(7) Y
C125 H125 . . 0.94 ?
C126 C127 . . 1.370(8) Y
C126 H126 . . 0.94 ?
C127 C128 . . 1.370(8) Y
C127 H127 . . 0.94 ?
C128 H128 . . 0.94 ?
C129 C142 . . 1.376(8) Y
C129 C130 . . 1.400(9) Y
C130 C131 . . 1.409(9) Y
C130 C135 . . 1.437(10) Y
C131 C132 . . 1.408(10) Y
C131 H131 . . 0.94 ?
C132 C133 . . 1.403(12) Y
C132 H132 . . 0.94 ?
C133 C134 . . 1.324(11) Y
C133 H133 . . 0.94 ?
C134 C135 . . 1.447(11) Y
C134 H134 . . 0.94 ?
C135 C136 . . 1.372(10) Y
C136 C137 . . 1.364(9) Y
C136 H136 . . 0.94 ?
C137 C138 . . 1.426(10) Y
C137 C142 . . 1.452(9) Y
C138 C139 . . 1.324(10) Y
C138 H138 . . 0.94 ?
C139 C140 . . 1.41(1) Y
C139 H139 . . 0.94 ?
C140 C141 . . 1.340(9) Y
C140 H140 . . 0.94 ?
C141 C142 . . 1.414(9) Y
C141 H141 . . 0.94 ?
N21 C22 . . 1.330(6) Y
N21 C26 . . 1.356(6) Y
C22 C23 . . 1.398(7) Y
C22 H22 . . 0.94 ?
C23 C24 . . 1.359(7) Y
C23 H23 . . 0.94 ?
C24 C25 . . 1.370(7) Y
C24 H24 . . 0.94 ?
C25 C26 . . 1.405(7) Y
C25 H25 . . 0.94 ?
C26 C27 . . 1.467(7) Y
C27 C212 . . 1.370(7) Y
C27 N28 . . 1.376(6) Y
N28 C29 . . 1.351(6) Y
C29 C210 . . 1.372(6) Y
C29 C213 . . 1.450(7) Y
C210 C211 . . 1.400(6) Y
C210 H210 . . 0.94 ?
C211 C212 . . 1.413(7) Y
C211 C219 . . 1.456(7) Y
C212 H212 . . 0.94 ?
C213 N214 . . 1.374(6) Y
C213 C218 . . 1.386(6) Y
N214 C215 . . 1.330(6) Y
C215 C216 . . 1.382(7) Y
C215 H215 . . 0.94 ?
C216 C217 . . 1.384(7) Y
C216 H216 . . 0.94 ?
C217 C218 . . 1.376(6) Y
C217 H217 . . 0.94 ?
C218 H218 . . 0.94 ?
C219 N224 . . 1.341(6) Y
C219 N220 . . 1.343(6) Y
N220 C221 . . 1.323(7) Y
C221 C222 . . 1.396(7) Y
C221 H221 . . 0.94 ?
C222 C223 . . 1.379(7) Y
C222 C225 . . 1.465(8) Y
C223 N224 . . 1.325(6) Y
C223 H223 . . 0.94 ?
C225 C230 . . 1.323(8) Y
C225 C226 . . 1.340(8) Y
C226 C227 . . 1.448(10) Y
C226 H226 . . 0.94 ?
C227 C228 . . 1.249(9) Y
C227 H227 . . 0.94 ?
C228 C229 . . 1.314(9) Y
C229 C230 . . 1.437(9) Y
C229 H229 . . 0.94 ?
C230 H230 . . 0.94 ?
P1 F15 . . 1.572(11) Y
P1 F14 . . 1.573(12) Y
P1 F12 . . 1.576(12) Y
P1 F13 . . 1.577(12) Y
P1 F16 . . 1.590(12) Y
P1 F11 . . 1.590(12) Y
P2 F21 . . 1.572(8) Y
P2 F26 . . 1.575(8) Y
P2 F25 . . 1.576(8) Y
P2 F23 . . 1.583(9) Y
P2 F22 . . 1.588(8) Y
P2 F24 . . 1.589(8) Y
P3 F35 . . 1.562(8) Y
P3 F32 . . 1.571(9) Y
P3 F34 . . 1.580(9) Y
P3 F31 . . 1.581(9) Y
P3 F36 . . 1.589(9) Y
P3 F33 . . 1.618(9) Y
P4 F45 . . 1.569(13) Y
P4 F42 . . 1.572(12) Y
P4 F44 . . 1.574(12) Y
P4 F43 . . 1.581(13) Y
P4 F41 . . 1.588(13) Y
P4 F46 . . 1.604(13) Y

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N28 RU N18 . . . 179.2(2) Y
N28 RU N11 . . . 101.27(19) Y
N18 RU N11 . . . 79.2(2) Y
N28 RU N124 . . . 101.0(2) Y
N18 RU N124 . . . 78.5(2) Y
N11 RU N124 . . . 157.7(2) Y
N28 RU N214 . . . 78.5(2) Y
N18 RU N214 . . . 102.13(19) Y
N11 RU N214 . . . 90.90(15) Y
N124 RU N214 . . . 92.51(15) Y
N28 RU N21 . . . 79.3(2) Y
N18 RU N21 . . . 100.1(2) Y
N11 RU N21 . . . 93.65(16) Y
N124 RU N21 . . . 91.46(16) Y
N214 RU N21 . . . 157.8(2) Y
C12 N11 C16 . . . 118.6(5) Y
C12 N11 RU . . . 127.9(5) Y
C16 N11 RU . . . 113.4(4) Y
N11 C12 C13 . . . 123.0(6) Y
N11 C12 H12 . . . 118.5 ?
C13 C12 H12 . . . 118.5 ?
C14 C13 C12 . . . 118.4(6) Y
C14 C13 H13 . . . 120.8 ?
C12 C13 H13 . . . 120.8 ?
C13 C14 C15 . . . 120.1(6) Y
C13 C14 H14 . . . 120 ?
C15 C14 H14 . . . 120 ?
C16 C15 C14 . . . 118.9(6) Y
C16 C15 H15 . . . 120.6 ?
C14 C15 H15 . . . 120.6 ?
N11 C16 C15 . . . 121.0(5) Y
N11 C16 C17 . . . 115.3(6) Y
C15 C16 C17 . . . 123.7(7) Y
N18 C17 C122 . . . 122.1(6) Y
N18 C17 C16 . . . 112.1(6) Y
C122 C17 C16 . . . 125.8(7) Y
C19 N18 C17 . . . 120.2(5) Y
C19 N18 RU . . . 119.8(4) Y
C17 N18 RU . . . 120.0(4) Y
N18 C19 C120 . . . 120.5(6) Y
N18 C19 C123 . . . 113.4(6) Y
C120 C19 C123 . . . 126.1(7) Y
C121 C120 C19 . . . 120.4(6) Y
C121 C120 H120 . . . 119.8 ?
C19 C120 H120 . . . 119.8 ?
C120 C121 C122 . . . 118.4(6) Y
C120 C121 C129 . . . 123.9(7) Y
C122 C121 C129 . . . 117.6(7) Y
C17 C122 C121 . . . 118.4(6) Y
C17 C122 H122 . . . 120.8 ?
C121 C122 H122 . . . 120.8 ?
N124 C123 C128 . . . 119.3(6) Y
N124 C123 C19 . . . 115.0(6) Y
C128 C123 C19 . . . 125.7(7) Y
C125 N124 C123 . . . 121.0(5) Y
C125 N124 RU . . . 125.7(5) Y
C123 N124 RU . . . 113.2(4) Y
N124 C125 C126 . . . 121.8(6) Y
N124 C125 H125 . . . 119.1 ?
C126 C125 H125 . . . 119.1 ?
C127 C126 C125 . . . 118.6(7) Y
C127 C126 H126 . . . 120.7 ?
C125 C126 H126 . . . 120.7 ?
C128 C127 C126 . . . 120.5(7) Y
C128 C127 H127 . . . 119.7 ?
C126 C127 H127 . . . 119.7 ?
C127 C128 C123 . . . 118.7(7) Y
C127 C128 H128 . . . 120.6 ?
C123 C128 H128 . . . 120.6 ?
C142 C129 C130 . . . 120.3(8) Y
C142 C129 C121 . . . 119.3(7) Y
C130 C129 C121 . . . 120.4(7) Y
C129 C130 C131 . . . 123.0(8) Y
C129 C130 C135 . . . 118.8(9) Y
C131 C130 C135 . . . 118.2(9) Y
C132 C131 C130 . . . 120.6(9) Y
C132 C131 H131 . . . 119.7 ?
C130 C131 H131 . . . 119.7 ?
C133 C132 C131 . . . 119.0(1) Y
C133 C132 H132 . . . 120.5 ?
C131 C132 H132 . . . 120.5 ?
C134 C133 C132 . . . 123.20(11) Y
C134 C133 H133 . . . 118.4 ?
C132 C133 H133 . . . 118.4 ?
C133 C134 C135 . . . 119.50(11) Y
C133 C134 H134 . . . 120.2 ?
C135 C134 H134 . . . 120.2 ?
C136 C135 C130 . . . 120.3(9) Y
C136 C135 C134 . . . 120.30(11) Y
C130 C135 C134 . . . 119.4(1) Y
C137 C136 C135 . . . 121.4(9) Y
C137 C136 H136 . . . 119.3 ?
C135 C136 H136 . . . 119.3 ?
C136 C137 C138 . . . 120.9(1) Y
C136 C137 C142 . . . 119.2(9) Y
C138 C137 C142 . . . 119.8(9) Y
C139 C138 C137 . . . 119.9(1) Y
C139 C138 H138 . . . 120 ?
C137 C138 H138 . . . 120 ?
C138 C139 C140 . . . 121.1(1) Y
C138 C139 H139 . . . 119.4 ?
C140 C139 H139 . . . 119.4 ?
C141 C140 C139 . . . 121.2(9) Y
C141 C140 H140 . . . 119.4 ?
C139 C140 H140 . . . 119.4 ?
C140 C141 C142 . . . 121.6(8) Y
C140 C141 H141 . . . 119.2 ?
C142 C141 H141 . . . 119.2 ?
C129 C142 C141 . . . 123.7(8) Y
C129 C142 C137 . . . 120.0(9) Y
C141 C142 C137 . . . 116.3(9) Y
C22 N21 C26 . . . 120.0(5) Y
C22 N21 RU . . . 126.8(5) Y
C26 N21 RU . . . 113.1(4) Y
N21 C22 C23 . . . 121.4(6) Y
N21 C22 H22 . . . 119.3 ?
C23 C22 H22 . . . 119.3 ?
C24 C23 C22 . . . 119.1(6) Y
C24 C23 H23 . . . 120.5 ?
C22 C23 H23 . . . 120.5 ?
C23 C24 C25 . . . 120.2(6) Y
C23 C24 H24 . . . 119.9 ?
C25 C24 H24 . . . 119.9 ?
C24 C25 C26 . . . 119.1(6) Y
C24 C25 H25 . . . 120.4 ?
C26 C25 H25 . . . 120.4 ?
N21 C26 C25 . . . 120.1(5) Y
N21 C26 C27 . . . 116.1(6) Y
C25 C26 C27 . . . 123.8(6) Y
C212 C27 N28 . . . 121.2(5) Y
C212 C27 C26 . . . 127.4(6) Y
N28 C27 C26 . . . 111.4(5) Y
C29 N28 C27 . . . 118.9(5) Y
C29 N28 RU . . . 121.0(4) Y
C27 N28 RU . . . 120.1(4) Y
N28 C29 C210 . . . 121.9(5) Y
N28 C29 C213 . . . 112.3(6) Y
C210 C29 C213 . . . 125.8(6) Y
C29 C210 C211 . . . 120.7(5) Y
C29 C210 H210 . . . 119.6 ?
C211 C210 H210 . . . 119.6 ?
C210 C211 C212 . . . 116.7(5) Y
C210 C211 C219 . . . 122.7(6) Y
C212 C211 C219 . . . 120.6(6) Y
C27 C212 C211 . . . 120.6(5) Y
C27 C212 H212 . . . 119.7 ?
C211 C212 H212 . . . 119.7 ?
N214 C213 C218 . . . 118.8(5) Y
N214 C213 C29 . . . 115.0(5) Y
C218 C213 C29 . . . 126.3(6) Y
C215 N214 C213 . . . 120.6(5) Y
C215 N214 RU . . . 126.0(4) Y
C213 N214 RU . . . 113.3(4) Y
N214 C215 C216 . . . 122.2(6) Y
N214 C215 H215 . . . 118.9 ?
C216 C215 H215 . . . 118.9 ?
C215 C216 C217 . . . 118.2(5) Y
C215 C216 H216 . . . 120.9 ?
C217 C216 H216 . . . 120.9 ?
C218 C217 C216 . . . 119.8(5) Y
C218 C217 H217 . . . 120.1 ?
C216 C217 H217 . . . 120.1 ?
C217 C218 C213 . . . 120.5(6) Y
C217 C218 H218 . . . 119.8 ?
C213 C218 H218 . . . 119.8 ?
N224 C219 N220 . . . 126.0(6) Y
N224 C219 C211 . . . 115.9(6) Y
N220 C219 C211 . . . 118.1(6) Y
C221 N220 C219 . . . 115.1(5) Y
N220 C221 C222 . . . 124.9(6) Y
N220 C221 H221 . . . 117.5 ?
C222 C221 H221 . . . 117.5 ?
C223 C222 C221 . . . 113.6(6) Y
C223 C222 C225 . . . 122.9(7) Y
C221 C222 C225 . . . 123.4(7) Y
N224 C223 C222 . . . 124.4(6) Y
N224 C223 H223 . . . 117.8 ?
C222 C223 H223 . . . 117.8 ?
C223 N224 C219 . . . 116.0(5) Y
C230 C225 C226 . . . 112.9(8) Y
C230 C225 C222 . . . 122.7(7) Y
C226 C225 C222 . . . 124.2(7) Y
C225 C226 C227 . . . 123.5(8) Y
C225 C226 H226 . . . 118.3 ?
C227 C226 H226 . . . 118.3 ?
C228 C227 C226 . . . 119.5(9) Y
C228 C227 H227 . . . 120.2 ?
C226 C227 H227 . . . 120.2 ?
C227 C228 C229 . . . 121.1(9) Y
C227 C228 BR . . . 118.7(8) Y
C229 C228 BR . . . 120.1(7) Y
C228 C229 C230 . . . 118.8(8) Y
C228 C229 H229 . . . 120.6 ?
C230 C229 H229 . . . 120.6 ?
C225 C230 C229 . . . 123.6(8) Y
C225 C230 H230 . . . 118.2 ?
C229 C230 H230 . . . 118.2 ?
F15 P1 F14 . . . 89.4(1) Y
F15 P1 F12 . . . 91.3(9) Y
F14 P1 F12 . . . 178.40(13) Y
F15 P1 F13 . . . 178.50(14) Y
F14 P1 F13 . . . 90.40(11) Y
F12 P1 F13 . . . 88.9(1) Y
F15 P1 F16 . . . 90.40(11) Y
F14 P1 F16 . . . 91.10(11) Y
F12 P1 F16 . . . 90.3(1) Y
F13 P1 F16 . . . 88.10(11) Y
F15 P1 F11 . . . 92.40(13) Y
F14 P1 F11 . . . 87.20(13) Y
F12 P1 F11 . . . 91.30(12) Y
F13 P1 F11 . . . 89.10(12) Y
F16 P1 F11 . . . 176.70(14) Y
F21 P2 F26 . . . 179.5(8) Y
F21 P2 F25 . . . 90.0(6) Y
F26 P2 F25 . . . 89.8(6) Y
F21 P2 F23 . . . 89.1(7) Y
F26 P2 F23 . . . 91.0(7) Y
F25 P2 F23 . . . 178.1(8) Y
F21 P2 F22 . . . 91.9(7) Y
F26 P2 F22 . . . 88.5(7) Y
F25 P2 F22 . . . 90.7(7) Y
F23 P2 F22 . . . 91.1(7) Y
F21 P2 F24 . . . 86.7(8) Y
F26 P2 F24 . . . 92.9(8) Y
F25 P2 F24 . . . 89.3(7) Y
F23 P2 F24 . . . 88.9(8) Y
F22 P2 F24 . . . 178.6(9) Y
F35 P3 F32 . . . 92.3(7) Y
F35 P3 F34 . . . 93.3(7) Y
F32 P3 F34 . . . 173.4(8) Y
F35 P3 F31 . . . 95.4(7) Y
F32 P3 F31 . . . 98.1(9) Y
F34 P3 F31 . . . 84.9(7) Y
F35 P3 F36 . . . 89.7(6) Y
F32 P3 F36 . . . 89.7(7) Y
F34 P3 F36 . . . 86.8(7) Y
F31 P3 F36 . . . 170.5(9) Y
F35 P3 F33 . . . 179.2(9) Y
F32 P3 F33 . . . 86.9(7) Y
F34 P3 F33 . . . 87.6(7) Y
F31 P3 F33 . . . 84.7(8) Y
F36 P3 F33 . . . 90.4(7) Y
F45 P4 F42 . . . 89.90(12) Y
F45 P4 F44 . . . 87.00(12) Y
F42 P4 F44 . . . 176.90(14) Y
F45 P4 F43 . . . 175.10(16) Y
F42 P4 F43 . . . 94.90(13) Y
F44 P4 F43 . . . 88.10(13) Y
F45 P4 F41 . . . 92.80(12) Y
F42 P4 F41 . . . 92.70(12) Y
F44 P4 F41 . . . 87.10(13) Y
F43 P4 F41 . . . 87.80(12) Y
F45 P4 F46 . . . 91.70(13) Y
F42 P4 F46 . . . 92.40(14) Y
F44 P4 F46 . . . 88.00(14) Y
F43 P4 F46 . . . 87.30(13) Y
F41 P4 F46 . . . 173.20(15) Y

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N28 RU N11 C12 . . . . -2.2(4) ?
N18 RU N11 C12 . . . . 178.5(4) ?
N124 RU N11 C12 . . . . 175.2(4) ?
N214 RU N11 C12 . . . . 76.3(4) ?
N21 RU N11 C12 . . . . -82.0(4) ?
N28 RU N11 C16 . . . . 179.8(3) ?
N18 RU N11 C16 . . . . 0.4(3) ?
N124 RU N11 C16 . . . . -2.9(6) ?
N214 RU N11 C16 . . . . -101.7(4) ?
N21 RU N11 C16 . . . . 100.0(4) ?
C16 N11 C12 C13 . . . . -1.6(7) ?
RU N11 C12 C13 . . . . -179.6(4) ?
N11 C12 C13 C14 . . . . 1.7(8) ?
C12 C13 C14 C15 . . . . -0.7(8) ?
C13 C14 C15 C16 . . . . -0.2(8) ?
C12 N11 C16 C15 . . . . 0.5(7) ?
RU N11 C16 C15 . . . . 178.8(4) ?
C12 N11 C16 C17 . . . . -179.3(4) ?
RU N11 C16 C17 . . . . -1.1(5) ?
C14 C15 C16 N11 . . . . 0.4(8) ?
C14 C15 C16 C17 . . . . -179.8(5) ?
N11 C16 C17 N18 . . . . 1.3(6) ?
C15 C16 C17 N18 . . . . -178.5(5) ?
N11 C16 C17 C122 . . . . -177.5(5) ?
C15 C16 C17 C122 . . . . 2.7(8) ?
C122 C17 N18 C19 . . . . -0.8(7) ?
C16 C17 N18 C19 . . . . -179.6(4) ?
C122 C17 N18 RU . . . . 177.9(4) ?
C16 C17 N18 RU . . . . -0.9(5) ?
N11 RU N18 C19 . . . . 178.9(4) ?
N124 RU N18 C19 . . . . -2.3(4) ?
N214 RU N18 C19 . . . . -92.5(4) ?
N21 RU N18 C19 . . . . 87.1(4) ?
N11 RU N18 C17 . . . . 0.3(4) ?
N124 RU N18 C17 . . . . 179.0(4) ?
N214 RU N18 C17 . . . . 88.9(4) ?
N21 RU N18 C17 . . . . -91.5(4) ?
C17 N18 C19 C120 . . . . 1.0(7) ?
RU N18 C19 C120 . . . . -177.6(4) ?
C17 N18 C19 C123 . . . . -178.5(4) ?
RU N18 C19 C123 . . . . 2.9(6) ?
N18 C19 C120 C121 . . . . -0.5(8) ?
C123 C19 C120 C121 . . . . 179.0(5) ?
C19 C120 C121 C122 . . . . -0.3(8) ?
C19 C120 C121 C129 . . . . 178.4(6) ?
N18 C17 C122 C121 . . . . 0.0(8) ?
C16 C17 C122 C121 . . . . 178.6(5) ?
C120 C121 C122 C17 . . . . 0.5(8) ?
C129 C121 C122 C17 . . . . -178.2(6) ?
N18 C19 C123 N124 . . . . -1.6(7) ?
C120 C19 C123 N124 . . . . 178.9(5) ?
N18 C19 C123 C128 . . . . 179.8(5) ?
C120 C19 C123 C128 . . . . 0.2(9) ?
C128 C123 N124 C125 . . . . -1.8(8) ?
C19 C123 N124 C125 . . . . 179.5(4) ?
C128 C123 N124 RU . . . . 178.5(4) ?
C19 C123 N124 RU . . . . -0.2(6) ?
N28 RU N124 C125 . . . . 2.2(4) ?
N18 RU N124 C125 . . . . -178.4(4) ?
N11 RU N124 C125 . . . . -175.1(4) ?
N214 RU N124 C125 . . . . -76.5(4) ?
N21 RU N124 C125 . . . . 81.6(4) ?
N28 RU N124 C123 . . . . -178.1(4) ?
N18 RU N124 C123 . . . . 1.3(3) ?
N11 RU N124 C123 . . . . 4.6(6) ?
N214 RU N124 C123 . . . . 103.1(4) ?
N21 RU N124 C123 . . . . -98.7(4) ?
C123 N124 C125 C126 . . . . 0.7(8) ?
RU N124 C125 C126 . . . . -179.6(4) ?
N124 C125 C126 C127 . . . . 0.7(9) ?
C125 C126 C127 C128 . . . . -1.0(1) ?
C126 C127 C128 C123 . . . . 0.0(9) ?
N124 C123 C128 C127 . . . . 1.4(8) ?
C19 C123 C128 C127 . . . . 180.0(5) ?
C120 C121 C129 C142 . . . . 99.1(8) ?
C122 C121 C129 C142 . . . . -82.2(7) ?
C120 C121 C129 C130 . . . . -81.6(8) ?
C122 C121 C129 C130 . . . . 97.1(7) ?
C142 C129 C130 C131 . . . . -177.8(7) ?
C121 C129 C130 C131 . . . . 2.90(11) ?
C142 C129 C130 C135 . . . . 1.6(1) ?
C121 C129 C130 C135 . . . . -177.7(6) ?
C129 C130 C131 C132 . . . . -177.2(8) ?
C135 C130 C131 C132 . . . . 3.50(12) ?
C130 C131 C132 C133 . . . . -3.70(15) ?
C131 C132 C133 C134 . . . . 3.80(19) ?
C132 C133 C134 C135 . . . . -3.60(19) ?
C129 C130 C135 C136 . . . . -0.80(11) ?
C131 C130 C135 C136 . . . . 178.6(7) ?
C129 C130 C135 C134 . . . . 177.4(7) ?
C131 C130 C135 C134 . . . . -3.20(11) ?
C133 C134 C135 C136 . . . . -178.6(1) ?
C133 C134 C135 C130 . . . . 3.20(15) ?
C130 C135 C136 C137 . . . . -0.60(12) ?
C134 C135 C136 C137 . . . . -178.8(8) ?
C135 C136 C137 C138 . . . . -179.8(8) ?
C135 C136 C137 C142 . . . . 1.10(12) ?
C136 C137 C138 C139 . . . . 179.9(9) ?
C142 C137 C138 C139 . . . . -1.10(13) ?
C137 C138 C139 C140 . . . . 1.70(15) ?
C138 C139 C140 C141 . . . . -2.10(16) ?
C139 C140 C141 C142 . . . . 1.90(13) ?
C130 C129 C142 C141 . . . . 178.8(6) ?
C121 C129 C142 C141 . . . . -1.9(1) ?
C130 C129 C142 C137 . . . . -1.1(1) ?
C121 C129 C142 C137 . . . . 178.2(6) ?
C140 C141 C142 C129 . . . . 178.9(7) ?
C140 C141 C142 C137 . . . . -1.20(11) ?
C136 C137 C142 C129 . . . . -0.30(11) ?
C138 C137 C142 C129 . . . . -179.3(7) ?
C136 C137 C142 C141 . . . . 179.9(7) ?
C138 C137 C142 C141 . . . . 0.8(1) ?
N28 RU N21 C22 . . . . 177.1(4) ?
N18 RU N21 C22 . . . . -2.5(5) ?
N11 RU N21 C22 . . . . -82.2(5) ?
N124 RU N21 C22 . . . . 76.1(4) ?
N214 RU N21 C22 . . . . 176.4(4) ?
N28 RU N21 C26 . . . . -0.6(3) ?
N18 RU N21 C26 . . . . 179.9(4) ?
N11 RU N21 C26 . . . . 100.2(4) ?
N124 RU N21 C26 . . . . -101.5(4) ?
N214 RU N21 C26 . . . . -1.2(6) ?
C26 N21 C22 C23 . . . . -1.5(8) ?
RU N21 C22 C23 . . . . -179.0(4) ?
N21 C22 C23 C24 . . . . 1.3(9) ?
C22 C23 C24 C25 . . . . 0.0(9) ?
C23 C24 C25 C26 . . . . -1.1(9) ?
C22 N21 C26 C25 . . . . 0.4(7) ?
RU N21 C26 C25 . . . . 178.2(4) ?
C22 N21 C26 C27 . . . . -177.7(4) ?
RU N21 C26 C27 . . . . 0.1(5) ?
C24 C25 C26 N21 . . . . 1.0(8) ?
C24 C25 C26 C27 . . . . 178.9(5) ?
N21 C26 C27 C212 . . . . 179.6(5) ?
C25 C26 C27 C212 . . . . 1.6(8) ?
N21 C26 C27 N28 . . . . 0.7(6) ?
C25 C26 C27 N28 . . . . -177.3(4) ?
C212 C27 N28 C29 . . . . -0.5(7) ?
C26 C27 N28 C29 . . . . 178.6(4) ?
C212 C27 N28 RU . . . . 179.7(4) ?
C26 C27 N28 RU . . . . -1.2(5) ?
N11 RU N28 C29 . . . . 89.6(4) ?
N124 RU N28 C29 . . . . -89.4(4) ?
N214 RU N28 C29 . . . . 1.0(3) ?
N21 RU N28 C29 . . . . -178.8(4) ?
N11 RU N28 C27 . . . . -90.6(3) ?
N124 RU N28 C27 . . . . 90.5(3) ?
N214 RU N28 C27 . . . . -179.2(4) ?
N21 RU N28 C27 . . . . 1.0(3) ?
C27 N28 C29 C210 . . . . 0.2(7) ?
RU N28 C29 C210 . . . . 180.0(4) ?
C27 N28 C29 C213 . . . . 178.9(4) ?
RU N28 C29 C213 . . . . -1.3(5) ?
N28 C29 C210 C211 . . . . 0.2(8) ?
C213 C29 C210 C211 . . . . -178.3(4) ?
C29 C210 C211 C212 . . . . -0.3(7) ?
C29 C210 C211 C219 . . . . -179.8(5) ?
N28 C27 C212 C211 . . . . 0.3(7) ?
C26 C27 C212 C211 . . . . -178.5(5) ?
C210 C211 C212 C27 . . . . 0.1(7) ?
C219 C211 C212 C27 . . . . 179.6(5) ?
N28 C29 C213 N214 . . . . 0.8(6) ?
C210 C29 C213 N214 . . . . 179.4(5) ?
N28 C29 C213 C218 . . . . -178.1(4) ?
C210 C29 C213 C218 . . . . 0.6(8) ?
C218 C213 N214 C215 . . . . 1.1(7) ?
C29 C213 N214 C215 . . . . -177.9(4) ?
C218 C213 N214 RU . . . . 178.9(3) ?
C29 C213 N214 RU . . . . 0.0(5) ?
N28 RU N214 C215 . . . . 177.2(4) ?
N18 RU N214 C215 . . . . -3.3(4) ?
N11 RU N214 C215 . . . . 75.9(4) ?
N124 RU N214 C215 . . . . -82.1(4) ?
N21 RU N214 C215 . . . . 177.9(4) ?
N28 RU N214 C213 . . . . -0.5(3) ?
N18 RU N214 C213 . . . . 179.0(3) ?
N11 RU N214 C213 . . . . -101.8(3) ?
N124 RU N214 C213 . . . . 100.2(4) ?
N21 RU N214 C213 . . . . 0.1(6) ?
C213 N214 C215 C216 . . . . -1.2(7) ?
RU N214 C215 C216 . . . . -178.7(4) ?
N214 C215 C216 C217 . . . . 0.5(8) ?
C215 C216 C217 C218 . . . . 0.2(8) ?
C216 C217 C218 C213 . . . . -0.2(8) ?
N214 C213 C218 C217 . . . . -0.4(7) ?
C29 C213 C218 C217 . . . . 178.4(5) ?
C210 C211 C219 N224 . . . . -5.8(7) ?
C212 C211 C219 N224 . . . . 174.7(4) ?
C210 C211 C219 N220 . . . . 173.7(4) ?
C212 C211 C219 N220 . . . . -5.8(7) ?
N224 C219 N220 C221 . . . . 0.6(8) ?
C211 C219 N220 C221 . . . . -178.9(5) ?
C219 N220 C221 C222 . . . . -1.1(8) ?
N220 C221 C222 C223 . . . . 0.1(8) ?
N220 C221 C222 C225 . . . . -178.1(5) ?
C221 C222 C223 N224 . . . . 1.7(8) ?
C225 C222 C223 N224 . . . . 179.8(5) ?
C222 C223 N224 C219 . . . . -2.2(8) ?
N220 C219 N224 C223 . . . . 0.9(8) ?
C211 C219 N224 C223 . . . . -179.5(4) ?
C223 C222 C225 C230 . . . . 26.4(1) ?
C221 C222 C225 C230 . . . . -155.6(7) ?
C223 C222 C225 C226 . . . . -148.7(7) ?
C221 C222 C225 C226 . . . . 29.2(1) ?
C230 C225 C226 C227 . . . . 7.90(13) ?
C222 C225 C226 C227 . . . . -176.5(8) ?
C225 C226 C227 C228 . . . . -5.10(16) ?
C226 C227 C228 C229 . . . . 0.80(17) ?
C226 C227 C228 BR . . . . 179.2(7) ?
C227 C228 C229 C230 . . . . -0.30(16) ?
BR C228 C229 C230 . . . . -178.7(6) ?
C226 C225 C230 C229 . . . . -7.40(13) ?
C222 C225 C230 C229 . . . . 177.0(7) ?
C228 C229 C230 C225 . . . . 3.90(15) ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        58.15
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.061