# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Pi-Tai Chou.'
'Bo-So Chen.'
'Kellen Chen.'
'Yi-Huan Hong.'
'Chin-Hung Lai.'
'Gene-Hsiang Lee.'
'Tsung-Hui Li.'
'Wei-Hsin Liu'

_publ_contact_author_name        'Pi-Tai Chou'
_publ_contact_author_email       CHOP@NTU.EDU.TW

_publ_section_title              
;
Neutral, Panchromatic Ru(II) Terpyridine Sensitizers
Bearing Pyridine Pyrazolate Chelate with Superior DSSC Performance
;

# Attachment 'B914197A.cif'

data_ic13444
_database_code_depnum_ccdc_archive 'CCDC 741015'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H40 F3 N7 O2 Ru S3'
_chemical_formula_weight         844.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.5042(9)
_cell_length_b                   11.5173(9)
_cell_length_c                   14.7032(11)
_cell_angle_alpha                97.757(2)
_cell_angle_beta                 103.199(2)
_cell_angle_gamma                90.266(2)
_cell_volume                     1878.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1260
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      19.52

_exptl_crystal_description       needle
_exptl_crystal_colour            deep-brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8459
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17334
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6639
_reflns_number_gt                4880
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0755P)^2^+2.4959P] 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         6639
_refine_ls_number_parameters     495
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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 0.78996(5) -0.00340(5) 0.70636(3) 0.02492(18) Uani 1 1 d . . .
S1 S 0.5081(2) -0.3206(2) 0.68118(17) 0.0704(7) Uani 1 1 d . . .
N1 N 0.8158(5) 0.0082(5) 0.8545(4) 0.0311(13) Uani 1 1 d . . .
N2 N 0.9207(5) 0.1233(4) 0.7527(3) 0.0280(12) Uani 1 1 d . . .
N3 N 0.9850(5) 0.1870(5) 0.7097(4) 0.0318(13) Uani 1 1 d . . .
N4 N 0.9079(5) -0.1292(5) 0.6756(3) 0.0288(12) Uani 1 1 d . . .
N5 N 0.7773(5) 0.0056(4) 0.5727(3) 0.0292(13) Uani 1 1 d . . .
N6 N 0.6651(5) 0.1233(4) 0.6848(3) 0.0289(12) Uani 1 1 d . . .
N7 N 0.6597(5) -0.1320(5) 0.6845(4) 0.0374(14) Uani 1 1 d . . .
C1 C 0.7597(6) -0.0573(6) 0.9022(5) 0.0363(17) Uani 1 1 d . . .
H1 H 0.7077 -0.1205 0.8675 0.044 Uiso 1 1 calc R . .
C2 C 0.7739(7) -0.0374(6) 0.9973(5) 0.0391(18) Uani 1 1 d . . .
H2 H 0.7320 -0.0851 1.0280 0.047 Uiso 1 1 calc R . .
C3 C 0.8503(7) 0.0532(6) 1.0487(4) 0.0382(17) Uani 1 1 d . . .
H3 H 0.8622 0.0683 1.1154 0.046 Uiso 1 1 calc R . .
C4 C 0.9088(6) 0.1214(6) 1.0019(4) 0.0346(16) Uani 1 1 d . . .
H4 H 0.9604 0.1851 1.0359 0.042 Uiso 1 1 calc R . .
C5 C 0.8916(6) 0.0960(5) 0.9042(4) 0.0270(14) Uani 1 1 d . . .
C6 C 0.9515(6) 0.1566(5) 0.8479(4) 0.0308(15) Uani 1 1 d . . .
C7 C 1.0406(6) 0.2446(6) 0.8684(4) 0.0322(16) Uani 1 1 d . . .
H7 H 1.0807 0.2842 0.9283 0.039 Uiso 1 1 calc R . .
C8 C 1.0568(6) 0.2604(5) 0.7809(4) 0.0329(16) Uani 1 1 d . A .
C9 C 1.1442(7) 0.3408(6) 0.7604(5) 0.0368(17) Uani 1 1 d . . .
C10 C 0.9648(6) -0.2073(5) 0.7296(4) 0.0303(15) Uani 1 1 d . . .
H10 H 0.9511 -0.2070 0.7909 0.036 Uiso 1 1 calc R . .
C11 C 1.0414(6) -0.2871(6) 0.6999(4) 0.0341(16) Uani 1 1 d . . .
H11 H 1.0785 -0.3405 0.7406 0.041 Uiso 1 1 calc R . .
C12 C 1.0655(6) -0.2909(6) 0.6107(5) 0.0318(15) Uani 1 1 d . . .
C13 C 1.0026(6) -0.2129(5) 0.5535(4) 0.0320(16) Uani 1 1 d . . .
H13 H 1.0139 -0.2131 0.4914 0.038 Uiso 1 1 calc R . .
C14 C 0.9247(6) -0.1362(5) 0.5857(4) 0.0290(15) Uani 1 1 d . . .
C15 C 0.8478(6) -0.0598(5) 0.5261(4) 0.0280(14) Uani 1 1 d . . .
C16 C 0.8427(6) -0.0532(6) 0.4321(4) 0.0318(16) Uani 1 1 d . . .
H16 H 0.8951 -0.0970 0.4004 0.038 Uiso 1 1 calc R . .
C17 C 0.7589(6) 0.0189(6) 0.3837(4) 0.0319(16) Uani 1 1 d . . .
C18 C 0.6866(6) 0.0837(6) 0.4327(4) 0.0323(16) Uani 1 1 d . . .
H18 H 0.6291 0.1325 0.4012 0.039 Uiso 1 1 calc R . .
C19 C 0.6977(6) 0.0775(6) 0.5283(4) 0.0321(16) Uani 1 1 d . . .
C20 C 0.6337(6) 0.1465(6) 0.5923(4) 0.0306(15) Uani 1 1 d . . .
C21 C 0.5515(6) 0.2289(6) 0.5641(5) 0.0358(17) Uani 1 1 d . . .
H21 H 0.5320 0.2414 0.4999 0.043 Uiso 1 1 calc R . .
C22 C 0.4965(6) 0.2945(6) 0.6290(5) 0.0356(16) Uani 1 1 d . . .
C23 C 0.5301(6) 0.2720(6) 0.7219(5) 0.0371(17) Uani 1 1 d . . .
H23 H 0.4963 0.3148 0.7688 0.045 Uiso 1 1 calc R . .
C24 C 0.6116(6) 0.1887(6) 0.7461(4) 0.0326(16) Uani 1 1 d . . .
H24 H 0.6319 0.1759 0.8103 0.039 Uiso 1 1 calc R . .
C25 C 1.1589(7) -0.3675(6) 0.5813(5) 0.0456(19) Uani 1 1 d . . .
H25A H 1.1485 -0.4458 0.5998 0.055 Uiso 1 1 calc R . .
H25B H 1.2379 -0.3346 0.6180 0.055 Uiso 1 1 calc R . .
C26 C 1.1618(8) -0.3846(7) 0.4790(5) 0.060(2) Uani 1 1 d . . .
H26A H 1.0867 -0.4232 0.4415 0.090 Uiso 1 1 calc R . .
H26B H 1.2287 -0.4335 0.4697 0.090 Uiso 1 1 calc R . .
H26C H 1.1718 -0.3082 0.4588 0.090 Uiso 1 1 calc R . .
C27 C 0.7503(6) 0.0271(6) 0.2813(4) 0.0353(16) Uani 1 1 d . . .
H27A H 0.8124 -0.0212 0.2598 0.042 Uiso 1 1 calc R . .
H27B H 0.7669 0.1095 0.2744 0.042 Uiso 1 1 calc R . .
C28 C 0.6303(8) -0.0129(8) 0.2192(5) 0.058(2) Uani 1 1 d . . .
H28A H 0.6170 -0.0967 0.2202 0.088 Uiso 1 1 calc R . .
H28B H 0.6279 0.0008 0.1545 0.088 Uiso 1 1 calc R . .
H28C H 0.5678 0.0312 0.2424 0.088 Uiso 1 1 calc R . .
C29 C 0.4074(6) 0.3837(6) 0.5979(5) 0.0405(17) Uani 1 1 d . . .
H29A H 0.3847 0.4270 0.6537 0.049 Uiso 1 1 calc R . .
H29B H 0.4443 0.4407 0.5672 0.049 Uiso 1 1 calc R . .
C30 C 0.2990(9) 0.3284(8) 0.5310(7) 0.071(3) Uani 1 1 d . . .
H30A H 0.3185 0.2984 0.4709 0.107 Uiso 1 1 calc R . .
H30B H 0.2373 0.3867 0.5206 0.107 Uiso 1 1 calc R . .
H30C H 0.2693 0.2636 0.5573 0.107 Uiso 1 1 calc R . .
C31 C 0.5937(7) -0.2076(6) 0.6826(4) 0.0386(18) Uani 1 1 d . . .
F1 F 1.197(2) 0.4124(19) 0.8371(16) 0.082(7) Uani 0.50 1 d P A 1
F2 F 1.238(3) 0.289(3) 0.738(2) 0.082(12) Uani 0.50 1 d P A 1
F3 F 1.104(3) 0.399(3) 0.6933(19) 0.096(13) Uani 0.50 1 d P A 1
F1' F 1.254(3) 0.307(3) 0.778(3) 0.111(14) Uani 0.50 1 d P A 2
F2' F 1.120(3) 0.357(3) 0.6717(19) 0.098(12) Uani 0.50 1 d P A 2
F3' F 1.147(2) 0.4496(18) 0.8057(17) 0.085(8) Uani 0.50 1 d P A 2
S2 S 0.8995(4) 0.5279(4) 0.8723(3) 0.0486(10) Uani 0.50 1 d P B 1
S2' S 0.8038(5) 0.5812(4) 0.8646(3) 0.0608(12) Uani 0.50 1 d P B 2
O1 O 0.8998(8) 0.6486(6) 0.8989(4) 0.099(3) Uani 1 1 d . . .
C32 C 0.7977(9) 0.4959(9) 0.7552(6) 0.084(3) Uani 1 1 d . . .
H32A H 0.8294 0.5337 0.7097 0.126 Uiso 0.50 1 calc PR B 1
H32B H 0.7189 0.5260 0.7581 0.126 Uiso 0.50 1 calc PR B 1
H32C H 0.7904 0.4109 0.7355 0.126 Uiso 0.50 1 calc PR B 1
H32D H 0.7901 0.5471 0.7063 0.126 Uiso 0.50 1 calc PR B 2
H32E H 0.7285 0.4408 0.7400 0.126 Uiso 0.50 1 calc PR B 2
H32F H 0.8710 0.4521 0.7583 0.126 Uiso 0.50 1 calc PR B 2
C33 C 0.8174(9) 0.4515(8) 0.9303(6) 0.071(3) Uani 1 1 d . . .
H33A H 0.8581 0.4579 0.9972 0.107 Uiso 0.50 1 calc PR B 1
H33B H 0.8093 0.3688 0.9025 0.107 Uiso 0.50 1 calc PR B 1
H33C H 0.7379 0.4842 0.9245 0.107 Uiso 0.50 1 calc PR B 1
H33D H 0.8226 0.4782 0.9974 0.107 Uiso 0.50 1 calc PR B 2
H33E H 0.8895 0.4098 0.9232 0.107 Uiso 0.50 1 calc PR B 2
H33F H 0.7471 0.3986 0.9049 0.107 Uiso 0.50 1 calc PR B 2
S3 S 0.5413(5) 0.2502(5) 0.0271(4) 0.0645(13) Uiso 0.55 1 d PD C 1
O2 O 0.5693(11) 0.2887(11) -0.0568(8) 0.078(4) Uiso 0.55 1 d PD C 1
C34 C 0.6517(15) 0.3153(15) 0.1199(12) 0.078(5) Uiso 0.55 1 d PD C 1
H34A H 0.7283 0.2804 0.1160 0.117 Uiso 0.55 1 calc PR C 1
H34B H 0.6324 0.3029 0.1795 0.117 Uiso 0.55 1 calc PR C 1
H34C H 0.6572 0.3996 0.1169 0.117 Uiso 0.55 1 calc PR C 1
C35 C 0.4191(16) 0.3283(17) 0.0568(14) 0.088(6) Uiso 0.55 1 d PD C 1
H35A H 0.3454 0.3016 0.0100 0.132 Uiso 0.55 1 calc PR C 1
H35B H 0.4332 0.4124 0.0574 0.132 Uiso 0.55 1 calc PR C 1
H35C H 0.4112 0.3140 0.1193 0.132 Uiso 0.55 1 calc PR C 1
S3' S 0.4792(6) 0.3406(5) 0.0113(4) 0.0719(15) Uiso 0.45 1 d PD D 2
O2' O 0.5344(14) 0.3622(13) -0.0664(10) 0.085(5) Uiso 0.45 1 d PD D 2
C34' C 0.545(2) 0.2143(17) 0.0478(18) 0.083(9) Uiso 0.45 1 d PD D 2
H34D H 0.5147 0.1469 -0.0002 0.124 Uiso 0.45 1 calc PR D 2
H34E H 0.5259 0.2020 0.1075 0.124 Uiso 0.45 1 calc PR D 2
H34F H 0.6320 0.2228 0.0569 0.124 Uiso 0.45 1 calc PR D 2
C35' C 0.561(2) 0.4293(16) 0.1151(14) 0.105(9) Uiso 0.45 1 d PD D 2
H35D H 0.5376 0.5109 0.1135 0.157 Uiso 0.45 1 calc PR D 2
H35E H 0.6465 0.4242 0.1181 0.157 Uiso 0.45 1 calc PR D 2
H35F H 0.5428 0.4016 0.1707 0.157 Uiso 0.45 1 calc PR D 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 0.0311(3) 0.0317(3) 0.0117(2) 0.00078(18) 0.0055(2) 0.0044(2)
S1 0.0761(18) 0.0706(16) 0.0601(15) 0.0186(12) 0.0019(13) -0.0187(13)
N1 0.033(3) 0.037(3) 0.023(3) 0.001(2) 0.006(2) 0.003(3)
N2 0.034(3) 0.035(3) 0.018(3) 0.005(2) 0.010(2) 0.001(2)
N3 0.040(4) 0.032(3) 0.025(3) 0.002(2) 0.012(3) 0.007(3)
N4 0.032(3) 0.041(3) 0.011(2) 0.003(2) -0.001(2) 0.001(3)
N5 0.034(3) 0.033(3) 0.019(3) -0.002(2) 0.005(2) 0.001(3)
N6 0.032(3) 0.035(3) 0.020(3) 0.002(2) 0.009(2) 0.000(2)
N7 0.041(4) 0.045(4) 0.026(3) 0.004(3) 0.008(3) 0.002(3)
C1 0.044(5) 0.037(4) 0.027(4) 0.003(3) 0.008(3) -0.005(3)
C2 0.048(5) 0.046(4) 0.026(4) 0.007(3) 0.012(3) 0.000(4)
C3 0.052(5) 0.046(4) 0.017(3) -0.001(3) 0.011(3) -0.002(4)
C4 0.044(4) 0.042(4) 0.017(3) 0.000(3) 0.007(3) -0.006(3)
C5 0.035(4) 0.031(3) 0.016(3) 0.001(3) 0.007(3) 0.003(3)
C6 0.039(4) 0.032(4) 0.020(3) 0.000(3) 0.005(3) 0.007(3)
C7 0.041(4) 0.037(4) 0.017(3) 0.000(3) 0.004(3) 0.000(3)
C8 0.045(4) 0.029(4) 0.029(4) 0.004(3) 0.015(3) 0.006(3)
C9 0.041(5) 0.037(4) 0.031(4) 0.001(3) 0.008(3) 0.000(3)
C10 0.036(4) 0.039(4) 0.012(3) 0.000(3) 0.002(3) 0.001(3)
C11 0.042(4) 0.034(4) 0.025(3) 0.009(3) 0.002(3) 0.004(3)
C12 0.027(4) 0.032(4) 0.034(4) 0.001(3) 0.005(3) 0.006(3)
C13 0.040(4) 0.032(4) 0.024(3) 0.003(3) 0.006(3) 0.006(3)
C14 0.035(4) 0.033(4) 0.019(3) 0.000(3) 0.008(3) 0.005(3)
C15 0.028(4) 0.032(4) 0.024(3) -0.001(3) 0.008(3) 0.003(3)
C16 0.037(4) 0.044(4) 0.017(3) 0.002(3) 0.010(3) 0.009(3)
C17 0.039(4) 0.038(4) 0.020(3) 0.004(3) 0.010(3) 0.007(3)
C18 0.042(4) 0.042(4) 0.015(3) 0.009(3) 0.006(3) 0.009(3)
C19 0.039(4) 0.035(4) 0.023(3) 0.003(3) 0.009(3) 0.012(3)
C20 0.033(4) 0.038(4) 0.020(3) -0.001(3) 0.009(3) -0.001(3)
C21 0.040(4) 0.043(4) 0.023(3) 0.002(3) 0.008(3) 0.008(3)
C22 0.034(4) 0.036(4) 0.037(4) 0.001(3) 0.013(3) 0.005(3)
C23 0.036(4) 0.045(4) 0.033(4) -0.005(3) 0.020(3) 0.001(3)
C24 0.031(4) 0.044(4) 0.023(3) -0.003(3) 0.012(3) -0.003(3)
C25 0.057(5) 0.047(4) 0.036(4) 0.009(3) 0.014(4) 0.019(4)
C26 0.073(6) 0.067(6) 0.043(5) 0.007(4) 0.022(4) 0.034(5)
C27 0.042(4) 0.044(4) 0.020(3) 0.006(3) 0.007(3) 0.006(3)
C28 0.055(6) 0.087(6) 0.032(4) 0.002(4) 0.012(4) -0.006(5)
C29 0.036(4) 0.039(4) 0.043(4) -0.002(3) 0.007(4) 0.001(3)
C30 0.077(7) 0.060(6) 0.070(6) -0.007(5) 0.011(5) 0.022(5)
C31 0.055(5) 0.039(4) 0.018(3) -0.005(3) 0.007(3) -0.005(4)
F1 0.092(17) 0.091(18) 0.061(10) -0.020(10) 0.032(11) -0.060(13)
F2 0.07(2) 0.062(10) 0.14(2) 0.005(15) 0.08(2) -0.003(11)
F3 0.056(10) 0.087(17) 0.15(3) 0.09(2) -0.013(17) -0.023(11)
F1' 0.038(9) 0.14(3) 0.19(3) 0.11(3) 0.03(2) 0.021(17)
F2' 0.12(3) 0.13(3) 0.038(7) 0.024(12) 0.006(10) -0.07(2)
F3' 0.102(18) 0.039(8) 0.13(3) -0.016(10) 0.072(16) -0.023(9)
S2 0.046(3) 0.054(2) 0.043(2) -0.0093(19) 0.0137(19) -0.005(2)
S2' 0.085(4) 0.058(3) 0.036(2) 0.001(2) 0.009(2) 0.008(3)
O1 0.173(8) 0.070(4) 0.035(3) 0.006(3) -0.010(4) -0.059(5)
C32 0.092(8) 0.114(9) 0.035(5) -0.023(5) 0.012(5) -0.031(7)
C33 0.085(7) 0.066(6) 0.063(6) 0.003(5) 0.020(5) -0.014(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N5 1.953(5) . ?
Ru N2 2.025(5) . ?
Ru N7 2.043(6) . ?
Ru N6 2.057(5) . ?
Ru N4 2.066(5) . ?
Ru N1 2.116(5) . ?
S1 C31 1.623(8) . ?
N1 C5 1.348(8) . ?
N1 C1 1.350(8) . ?
N2 N3 1.349(7) . ?
N2 C6 1.363(7) . ?
N3 C8 1.362(8) . ?
N4 C10 1.353(8) . ?
N4 C14 1.370(7) . ?
N5 C15 1.347(8) . ?
N5 C19 1.353(8) . ?
N6 C24 1.354(8) . ?
N6 C20 1.389(8) . ?
N7 C31 1.146(9) . ?
C1 C2 1.358(9) . ?
C2 C3 1.381(9) . ?
C3 C4 1.377(9) . ?
C4 C5 1.394(8) . ?
C5 C6 1.436(9) . ?
C6 C7 1.392(9) . ?
C7 C8 1.377(8) . ?
C8 C9 1.470(10) . ?
C9 F3 1.27(3) . ?
C9 F1' 1.30(4) . ?
C9 F2' 1.31(3) . ?
C9 F1 1.32(2) . ?
C9 F2 1.32(3) . ?
C9 F3' 1.33(2) . ?
C10 C11 1.374(9) . ?
C11 C12 1.396(9) . ?
C12 C13 1.404(9) . ?
C12 C25 1.496(9) . ?
C13 C14 1.377(9) . ?
C14 C15 1.479(8) . ?
C15 C16 1.383(8) . ?
C16 C17 1.406(9) . ?
C17 C18 1.380(9) . ?
C17 C27 1.501(8) . ?
C18 C19 1.394(8) . ?
C19 C20 1.476(8) . ?
C20 C21 1.379(9) . ?
C21 C22 1.403(9) . ?
C22 C23 1.392(9) . ?
C22 C29 1.495(9) . ?
C23 C24 1.369(9) . ?
C25 C26 1.498(10) . ?
C27 C28 1.502(10) . ?
C29 C30 1.480(11) . ?
S2 O1 1.392(7) . ?
S2 C33 1.720(10) . ?
S2 C32 1.837(9) . ?
S2' O1 1.308(8) . ?
S2' C32 1.753(9) . ?
S2' C33 1.874(10) . ?
S3 O2 1.466(11) . ?
S3 C34 1.720(16) . ?
S3 C35 1.779(17) . ?
S3' O2' 1.475(13) . ?
S3' C34' 1.736(18) . ?
S3' C35' 1.780(19) . ?

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 Ru N2 94.8(2) . . ?
N5 Ru N7 95.4(2) . . ?
N2 Ru N7 169.8(2) . . ?
N5 Ru N6 79.7(2) . . ?
N2 Ru N6 89.8(2) . . ?
N7 Ru N6 91.6(2) . . ?
N5 Ru N4 79.2(2) . . ?
N2 Ru N4 93.0(2) . . ?
N7 Ru N4 89.3(2) . . ?
N6 Ru N4 158.85(19) . . ?
N5 Ru N1 172.6(2) . . ?
N2 Ru N1 78.0(2) . . ?
N7 Ru N1 91.7(2) . . ?
N6 Ru N1 98.0(2) . . ?
N4 Ru N1 103.04(19) . . ?
C5 N1 C1 118.2(5) . . ?
C5 N1 Ru 114.7(4) . . ?
C1 N1 Ru 127.0(4) . . ?
N3 N2 C6 110.3(5) . . ?
N3 N2 Ru 134.1(4) . . ?
C6 N2 Ru 115.6(4) . . ?
N2 N3 C8 105.0(5) . . ?
C10 N4 C14 116.9(5) . . ?
C10 N4 Ru 129.2(4) . . ?
C14 N4 Ru 113.9(4) . . ?
C15 N5 C19 121.0(5) . . ?
C15 N5 Ru 119.6(4) . . ?
C19 N5 Ru 119.4(4) . . ?
C24 N6 C20 115.6(6) . . ?
C24 N6 Ru 130.6(4) . . ?
C20 N6 Ru 113.7(4) . . ?
C31 N7 Ru 171.7(6) . . ?
N1 C1 C2 123.2(7) . . ?
C1 C2 C3 119.0(7) . . ?
C4 C3 C2 119.0(6) . . ?
C3 C4 C5 119.4(6) . . ?
N1 C5 C4 121.1(6) . . ?
N1 C5 C6 114.0(5) . . ?
C4 C5 C6 124.8(6) . . ?
N2 C6 C7 108.8(6) . . ?
N2 C6 C5 117.2(6) . . ?
C7 C6 C5 134.1(6) . . ?
C8 C7 C6 103.4(6) . . ?
N3 C8 C7 112.6(6) . . ?
N3 C8 C9 120.4(6) . . ?
C7 C8 C9 127.0(6) . . ?
F3 C9 F1' 122(2) . . ?
F3 C9 F2' 27(2) . . ?
F1' C9 F2' 105(2) . . ?
F3 C9 F1 110.0(17) . . ?
F1' C9 F1 76.2(18) . . ?
F2' C9 F1 129.9(17) . . ?
F3 C9 F2 104(2) . . ?
F1' C9 F2 26(2) . . ?
F2' C9 F2 82(2) . . ?
F1 C9 F2 100.7(18) . . ?
F3 C9 F3' 77.9(17) . . ?
F1' C9 F3' 106(2) . . ?
F2' C9 F3' 102.7(16) . . ?
F1 C9 F3' 35.5(10) . . ?
F2 C9 F3' 124.3(19) . . ?
F3 C9 C8 115.5(17) . . ?
F1' C9 C8 115.0(19) . . ?
F2' C9 C8 112.8(18) . . ?
F1 C9 C8 111.2(11) . . ?
F2 C9 C8 114.0(17) . . ?
F3' C9 C8 114.4(12) . . ?
N4 C10 C11 123.1(6) . . ?
C10 C11 C12 120.9(6) . . ?
C11 C12 C13 115.8(6) . . ?
C11 C12 C25 121.6(6) . . ?
C13 C12 C25 122.4(6) . . ?
C14 C13 C12 121.1(6) . . ?
N4 C14 C13 122.1(6) . . ?
N4 C14 C15 114.3(5) . . ?
C13 C14 C15 123.6(5) . . ?
N5 C15 C16 120.8(6) . . ?
N5 C15 C14 112.8(5) . . ?
C16 C15 C14 126.4(6) . . ?
C15 C16 C17 119.3(6) . . ?
C18 C17 C16 118.6(6) . . ?
C18 C17 C27 120.7(6) . . ?
C16 C17 C27 120.7(6) . . ?
C17 C18 C19 120.1(6) . . ?
N5 C19 C18 120.1(6) . . ?
N5 C19 C20 112.9(5) . . ?
C18 C19 C20 127.0(6) . . ?
C21 C20 N6 122.3(6) . . ?
C21 C20 C19 123.6(6) . . ?
N6 C20 C19 114.2(6) . . ?
C20 C21 C22 120.9(6) . . ?
C23 C22 C21 116.3(6) . . ?
C23 C22 C29 123.1(6) . . ?
C21 C22 C29 120.6(6) . . ?
C24 C23 C22 120.5(6) . . ?
N6 C24 C23 124.4(6) . . ?
C12 C25 C26 117.7(6) . . ?
C17 C27 C28 113.3(6) . . ?
C30 C29 C22 111.6(6) . . ?
N7 C31 S1 176.1(7) . . ?
O1 S2 C33 112.5(5) . . ?
O1 S2 C32 106.7(5) . . ?
C33 S2 C32 96.4(5) . . ?
O1 S2' C32 115.8(6) . . ?
O1 S2' C33 107.9(5) . . ?
C32 S2' C33 93.9(5) . . ?
S2' O1 S2 55.2(3) . . ?
S2' C32 S2 40.7(3) . . ?
S2 C33 S2' 40.5(3) . . ?
O2 S3 C34 104.8(8) . . ?
O2 S3 C35 110.0(9) . . ?
C34 S3 C35 97.8(9) . . ?
O2' S3' C34' 103.9(11) . . ?
O2' S3' C35' 107.0(10) . . ?
C34' S3' C35' 92.0(10) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.111