# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 186/1645

#
data_ag
#=============================================================================

# 1 SUBMISSION DETAILS

_publ_contact_author             # Name and address of author for correspondence
;
                               Liang-nian, Ji
                               Department of Chemistry
                               Zhongshan University
                               Guangzhou, 510275
                               P. R. China
;
_publ_contact_auther_phone  86-20-84110115
_publ_contact_author_fax       86-20-84036737
_publ_contact_author_email   cesjln@zsu.edu.cn
_publ_requested_journal          'J. Chem.Soc., Dalton Trans.'
_publ_requested_coeditor_name    ?
_publ_contact_letter
;
    Please consider this CIF submission for deposition as a full paper in  
J. Chem.Soc., Dalton Trans.
    Jul. 12th., 1999
;

#==================================================================
# 3 TITLE AND AUTHOR LIST

_publ_section_title
;
    Syntheses, characterization and third order non-liner optical properties
 of the ruthenium(II) complexes containing 2-phenylimidazo[4,5-f][1,10]
phenanthroline derivatives
;

loop_
_publ_author_name
_publ_author_address
                     'Hui, Chao '
;                    Department of Chemistry
                     Zhongshan University
                     Guangzhou    510275
                     P. R. China
;
                      'Run-Hua, Li'
;                     State Key Laboratory of Ultrafast Laser Spectroscopy
                      Zhongshan University
                      Guangzhou    510275
                      P. R. China
;
                    ' Bao-Hui, Ye'
;                    Department of Chemistry
                     Zhongshan University
                     Guangzhou    510275
                     P. R. China
;
                    ' Xiao-Long, Feng'
;                   Center of Analysis and Determination
                     Zhongshan University
                     Guangzhou    510275
                     P. R. China
;
                    ' Hong, Li    '
;                    Department of Chemistry
                     Zhongshan University
                     Guangzhou    510275
                     P. R. China
;
                   '  Ji-Wen, Cai'
;                   Center of Analysis and Determination
                     Zhongshan University
                     Guangzhou    510275
                     P. R. China
;
                      'Jian-Ying, Zhou'
;                     State Key Laboratory of Ultrafast Laser Spectroscopy
                      Zhongshan University
                      Guangzhou    510275
                      P. R. China
;
                    ' Liang-Nian, Ji'
;                    Department of Chemistry
                     Zhongshan University
                     Guangzhou    510275
                     P. R. China
;
#=============================================================================

data_f414_1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety       [Ru(dmb)~2~(PNOP)][ClO~4~](H~2~O)(0.5C~6~H~6~)   
_chemical_formula_sum 
 'C46 H34 Cl N9 O7 Ru' 
_chemical_formula_weight          961.34 
 
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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
 
_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                    9.0170(5) 
_cell_length_b                    11.4957(6) 
_cell_length_c                    22.1396(12) 
_cell_angle_alpha                 79.1360(10) 
_cell_angle_beta                  82.1010(10) 
_cell_angle_gamma                 88.9300(10) 
_cell_volume                      2232.3(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     110 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        prismatic
_exptl_crystal_colour             'deep red '
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.2 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.430 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              980 
_exptl_absorpt_coefficient_mu     0.472 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.807 
_exptl_absorpt_correction_T_max   1 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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 1000 CCD '
_diffrn_measurement_method        'omega  scan '
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             9962 
_diffrn_reflns_av_R_equivalents   0.0176 
_diffrn_reflns_av_sigmaI/netI     0.0306 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.80 
_diffrn_reflns_theta_max          23.30 
_reflns_number_total              6407 
_reflns_number_gt                 5366 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART' 
_computing_cell_refinement        'SMART' 
_computing_data_reduction         'SANITPLUS' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL 5.1' 
_computing_publication_material   'SHELXTL 5.1' 
 
_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^)+(0.0890P)^2^+2.0798P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6407 
_refine_ls_number_parameters      577 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0596 
_refine_ls_R_factor_gt            0.0475 
_refine_ls_wR_factor_ref          0.1399 
_refine_ls_wR_factor_gt           0.1299 
_refine_ls_goodness_of_fit_ref    1.037 
_refine_ls_restrained_S_all       1.037 
_refine_ls_shift/su_max           0.861 
_refine_ls_shift/su_mean          0.063 
 
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 0.07948(4) -0.57551(3) 0.272078(15) 0.03866(15) Uani 1 1 d . . . 
N1 N 0.2662(4) -0.4744(3) 0.23205(16) 0.0411(8) Uani 1 1 d . . . 
N2 N -0.0030(4) -0.4062(3) 0.26722(16) 0.0419(9) Uani 1 1 d . . . 
N3 N 0.1117(4) -0.5828(3) 0.36314(17) 0.0427(9) Uani 1 1 d . . . 
N4 N -0.1109(4) -0.6634(3) 0.31918(16) 0.0426(9) Uani 1 1 d . . . 
N5 N 0.1765(4) -0.7367(3) 0.26514(16) 0.0406(8) Uani 1 1 d . . . 
N6 N 0.0393(4) -0.5912(3) 0.18451(16) 0.0396(8) Uani 1 1 d . . . 
N7 N 0.2832(5) -0.9918(3) 0.10900(17) 0.0485(9) Uani 1 1 d . . . 
N8 N 0.1562(4) -0.8690(3) 0.03962(17) 0.0486(9) Uani 1 1 d . . . 
N9 N 0.4136(8) -1.2658(6) -0.1237(3) 0.0929(19) Uani 1 1 d . . . 
C1 C 0.4035(5) -0.5144(4) 0.2164(2) 0.0510(12) Uani 1 1 d . . . 
H1A H 0.4191 -0.5957 0.2248 0.061 Uiso 1 1 calc R . . 
C2 C 0.5226(6) -0.4424(5) 0.1887(2) 0.0593(13) Uani 1 1 d . . . 
H2A H 0.6164 -0.4749 0.1797 0.071 Uiso 1 1 calc R . . 
C3 C 0.5035(6) -0.3221(5) 0.1741(2) 0.0544(12) Uani 1 1 d . . . 
C4 C 0.3601(5) -0.2789(4) 0.1895(2) 0.0492(11) Uani 1 1 d . . . 
H4A H 0.3419 -0.1980 0.1801 0.059 Uiso 1 1 calc R . . 
C5 C 0.2457(5) -0.3560(4) 0.21868(19) 0.0415(10) Uani 1 1 d . . . 
C6 C 0.0936(5) -0.3171(4) 0.2392(2) 0.0432(10) Uani 1 1 d . . . 
C7 C 0.0522(6) -0.2003(4) 0.2317(2) 0.0539(12) Uani 1 1 d . . . 
H7B H 0.1210 -0.1416 0.2117 0.065 Uiso 1 1 calc R . . 
C8 C -0.0926(7) -0.1692(5) 0.2541(3) 0.0635(14) Uani 1 1 d . . . 
C9 C -0.1903(6) -0.2606(5) 0.2827(2) 0.0629(15) Uani 1 1 d . . . 
H9A H -0.2877 -0.2439 0.2985 0.076 Uiso 1 1 calc R . . 
C10 C -0.1440(6) -0.3755(5) 0.2880(2) 0.0529(12) Uani 1 1 d . . . 
H10A H -0.2125 -0.4353 0.3067 0.063 Uiso 1 1 calc R . . 
C11 C 0.6285(6) -0.2385(6) 0.1420(3) 0.0792(18) Uani 1 1 d . . . 
H11A H 0.7188 -0.2825 0.1350 0.119 Uiso 1 1 calc R . . 
H11B H 0.6439 -0.1822 0.1676 0.119 Uiso 1 1 calc R . . 
H11C H 0.6027 -0.1974 0.1030 0.119 Uiso 1 1 calc R . . 
C12 C -0.1402(9) -0.0400(6) 0.2475(4) 0.108(3) Uani 1 1 d . . . 
H12A H -0.2432 -0.0360 0.2650 0.162 Uiso 1 1 calc R . . 
H12B H -0.1286 -0.0039 0.2043 0.162 Uiso 1 1 calc R . . 
H12C H -0.0789 0.0011 0.2689 0.162 Uiso 1 1 calc R . . 
C13 C 0.2318(6) -0.5403(4) 0.3828(2) 0.0550(13) Uani 1 1 d . . . 
H13A H 0.3053 -0.4991 0.3534 0.066 Uiso 1 1 calc R . . 
C14 C 0.2498(6) -0.5553(5) 0.4442(2) 0.0596(14) Uani 1 1 d . . . 
H14A H 0.3346 -0.5251 0.4556 0.072 Uiso 1 1 calc R . . 
C15 C 0.1428(6) -0.6150(4) 0.4891(2) 0.0559(13) Uani 1 1 d . . . 
C16 C 0.0187(6) -0.6570(4) 0.4691(2) 0.0517(12) Uani 1 1 d . . . 
H16A H -0.0568 -0.6969 0.4980 0.062 Uiso 1 1 calc R . . 
C17 C 0.0062(5) -0.6402(4) 0.4067(2) 0.0422(10) Uani 1 1 d . . . 
C18 C -0.1229(5) -0.6822(4) 0.3822(2) 0.0432(10) Uani 1 1 d . . . 
C19 C -0.2484(6) -0.7360(5) 0.4191(2) 0.0553(13) Uani 1 1 d . . . 
H19A H -0.2556 -0.7452 0.4621 0.066 Uiso 1 1 calc R . . 
C20 C -0.3633(6) -0.7763(5) 0.3929(2) 0.0606(14) Uani 1 1 d . . . 
C21 C -0.3470(6) -0.7591(5) 0.3292(2) 0.0628(14) Uani 1 1 d . . . 
H21A H -0.4213 -0.7859 0.3098 0.075 Uiso 1 1 calc R . . 
C22 C -0.2234(6) -0.7034(5) 0.2940(2) 0.0566(13) Uani 1 1 d . . . 
H22A H -0.2164 -0.6926 0.2510 0.068 Uiso 1 1 calc R . . 
C23 C 0.1579(8) -0.6335(6) 0.5574(3) 0.0781(17) Uani 1 1 d . . . 
H23A H 0.2501 -0.5986 0.5626 0.117 Uiso 1 1 calc R . . 
H23B H 0.1578 -0.7169 0.5743 0.117 Uiso 1 1 calc R . . 
H23C H 0.0753 -0.5969 0.5788 0.117 Uiso 1 1 calc R . . 
C24 C -0.4994(7) -0.8372(7) 0.4329(3) 0.088(2) Uani 1 1 d . . . 
H24A H -0.5674 -0.8583 0.4069 0.133 Uiso 1 1 calc R . . 
H24B H -0.5482 -0.7845 0.4582 0.133 Uiso 1 1 calc R . . 
H24C H -0.4691 -0.9074 0.4592 0.133 Uiso 1 1 calc R . . 
C25 C 0.2425(6) -0.8100(4) 0.3073(2) 0.0499(12) Uani 1 1 d . . . 
H25A H 0.2418 -0.7904 0.3462 0.060 Uiso 1 1 calc R . . 
C26 C 0.3121(6) -0.9136(4) 0.2963(2) 0.0528(12) Uani 1 1 d . . . 
H26A H 0.3590 -0.9607 0.3270 0.063 Uiso 1 1 calc R . . 
C27 C 0.3116(6) -0.9462(4) 0.2403(2) 0.0514(12) Uani 1 1 d . . . 
H27A H 0.3587 -1.0155 0.2324 0.062 Uiso 1 1 calc R . . 
C28 C 0.2398(5) -0.8749(4) 0.1947(2) 0.0435(11) Uani 1 1 d . . . 
C29 C 0.1730(5) -0.7697(4) 0.20938(19) 0.0392(10) Uani 1 1 d . . . 
C30 C 0.0961(5) -0.6908(4) 0.16547(19) 0.0396(10) Uani 1 1 d . . . 
C31 C 0.0794(5) -0.7176(4) 0.10664(19) 0.0429(10) Uani 1 1 d . . . 
C32 C -0.0043(6) -0.6393(4) 0.0688(2) 0.0529(12) Uani 1 1 d . . . 
H32A H -0.0212 -0.6548 0.0305 0.064 Uiso 1 1 calc R . . 
C33 C -0.0610(6) -0.5400(5) 0.0884(2) 0.0574(13) Uani 1 1 d . . . 
H33A H -0.1165 -0.4873 0.0633 0.069 Uiso 1 1 calc R . . 
C34 C -0.0362(6) -0.5167(4) 0.1459(2) 0.0506(12) Uani 1 1 d . . . 
H34A H -0.0735 -0.4472 0.1578 0.061 Uiso 1 1 calc R . . 
C35 C 0.2265(5) -0.8988(4) 0.1344(2) 0.0458(11) Uani 1 1 d . . . 
C36 C 0.1498(5) -0.8239(4) 0.0923(2) 0.0446(11) Uani 1 1 d . . . 
C37 C 0.2385(5) -0.9684(4) 0.0523(2) 0.0472(11) Uani 1 1 d . . . 
C38 C 0.2790(6) -1.0464(4) 0.0072(2) 0.0501(12) Uani 1 1 d . . . 
C39 C 0.3868(7) -1.1304(5) 0.0168(3) 0.0732(17) Uani 1 1 d . . . 
H39A H 0.4324 -1.1378 0.0526 0.088 Uiso 1 1 calc R . . 
C40 C 0.4306(8) -1.2047(6) -0.0245(3) 0.084(2) Uani 1 1 d . . . 
H40A H 0.5026 -1.2625 -0.0165 0.101 Uiso 1 1 calc R . . 
C41 C 0.3661(7) -1.1912(5) -0.0766(3) 0.0683(16) Uani 1 1 d . . . 
C42 C 0.2563(7) -1.1085(5) -0.0889(3) 0.0706(16) Uani 1 1 d . . . 
H42A H 0.2115 -1.1022 -0.1248 0.085 Uiso 1 1 calc R . . 
C43 C 0.2142(7) -1.0353(5) -0.0471(2) 0.0625(14) Uani 1 1 d . . . 
H43A H 0.1418 -0.9779 -0.0552 0.075 Uiso 1 1 calc R . . 
O1 O 0.5070(9) -1.3416(7) -0.1107(3) 0.145(3) Uani 1 1 d . . . 
O2 O 0.3609(7) -1.2498(6) -0.1713(2) 0.125(2) Uani 1 1 d . . . 
Cl Cl 0.41626(18) -0.24212(14) 0.38069(8) 0.0758(4) Uani 1 1 d . . . 
O3 O 0.3178(17) -0.2602(10) 0.4251(5) 0.334(10) Uani 1 1 d . . . 
O4 O 0.4977(9) -0.1426(6) 0.3781(5) 0.192(4) Uani 1 1 d . . . 
O5 O 0.4945(7) -0.3419(6) 0.3745(5) 0.210(5) Uani 1 1 d . . . 
O6 O 0.356(2) -0.2160(10) 0.3311(6) 0.354(10) Uani 1 1 d . . . 
OW O 0.0169(5) -0.7588(4) -0.06807(18) 0.0803(12) Uani 1 1 d . . . 
C401 C -0.001(4) -0.9611(12) 0.5636(10) 0.265(11) Uani 1 1 d . . . 
C402 C -0.127(2) -0.9868(13) 0.5293(12) 0.175(7) Uani 1 1 d . . . 
C403 C -0.141(3) -1.0309(14) 0.4642(17) 0.260(11) Uani 1 1 d . . . 
 
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 0.0445(2) 0.0370(2) 0.0337(2) -0.00618(15) -0.00235(15) -0.00573(15) 
N1 0.048(2) 0.037(2) 0.038(2) -0.0088(16) -0.0025(16) -0.0020(17) 
N2 0.045(2) 0.047(2) 0.0329(19) -0.0109(16) -0.0005(16) -0.0003(17) 
N3 0.046(2) 0.042(2) 0.042(2) -0.0122(17) -0.0076(17) -0.0051(17) 
N4 0.048(2) 0.046(2) 0.0330(19) -0.0040(16) -0.0062(16) -0.0086(17) 
N5 0.052(2) 0.0349(19) 0.0357(19) -0.0036(15) -0.0113(16) -0.0062(16) 
N6 0.044(2) 0.037(2) 0.0345(19) -0.0007(15) -0.0011(16) 0.0003(16) 
N7 0.064(3) 0.041(2) 0.044(2) -0.0120(17) -0.0121(19) 0.0012(19) 
N8 0.058(2) 0.050(2) 0.040(2) -0.0103(18) -0.0091(18) -0.0034(19) 
N9 0.107(5) 0.099(5) 0.083(4) -0.057(4) 0.009(4) -0.018(4) 
C1 0.050(3) 0.041(3) 0.060(3) -0.012(2) 0.000(2) 0.002(2) 
C2 0.050(3) 0.061(3) 0.063(3) -0.011(3) 0.005(2) -0.001(3) 
C3 0.050(3) 0.060(3) 0.052(3) -0.007(2) -0.007(2) -0.011(2) 
C4 0.059(3) 0.042(3) 0.046(3) -0.005(2) -0.005(2) -0.009(2) 
C5 0.052(3) 0.039(2) 0.035(2) -0.0094(19) -0.007(2) -0.004(2) 
C6 0.052(3) 0.039(2) 0.039(2) -0.0100(19) -0.005(2) -0.001(2) 
C7 0.053(3) 0.044(3) 0.064(3) -0.011(2) -0.004(2) 0.005(2) 
C8 0.076(4) 0.051(3) 0.063(3) -0.009(3) -0.013(3) 0.014(3) 
C9 0.058(3) 0.079(4) 0.049(3) -0.014(3) -0.001(2) 0.024(3) 
C10 0.050(3) 0.064(3) 0.041(3) -0.008(2) 0.002(2) 0.001(2) 
C11 0.055(3) 0.085(4) 0.088(4) 0.010(3) -0.005(3) -0.026(3) 
C12 0.107(6) 0.069(4) 0.143(7) -0.014(4) -0.010(5) 0.041(4) 
C13 0.056(3) 0.058(3) 0.054(3) -0.014(2) -0.009(2) -0.016(2) 
C14 0.064(3) 0.068(3) 0.055(3) -0.023(3) -0.023(3) -0.008(3) 
C15 0.070(3) 0.054(3) 0.048(3) -0.016(2) -0.018(3) 0.003(3) 
C16 0.061(3) 0.058(3) 0.036(3) -0.005(2) -0.009(2) -0.006(2) 
C17 0.048(3) 0.039(2) 0.040(2) -0.0062(19) -0.009(2) -0.004(2) 
C18 0.048(3) 0.044(3) 0.038(2) -0.0038(19) -0.010(2) -0.005(2) 
C19 0.061(3) 0.066(3) 0.035(2) 0.001(2) -0.005(2) -0.015(3) 
C20 0.052(3) 0.070(4) 0.054(3) 0.005(3) -0.006(2) -0.018(3) 
C21 0.057(3) 0.081(4) 0.049(3) 0.001(3) -0.015(2) -0.027(3) 
C22 0.059(3) 0.069(3) 0.040(3) -0.002(2) -0.011(2) -0.021(3) 
C23 0.096(5) 0.093(4) 0.053(3) -0.020(3) -0.031(3) -0.002(4) 
C24 0.066(4) 0.129(6) 0.061(4) 0.003(4) 0.001(3) -0.042(4) 
C25 0.072(3) 0.040(3) 0.041(3) -0.006(2) -0.021(2) -0.006(2) 
C26 0.072(3) 0.045(3) 0.047(3) -0.008(2) -0.027(2) 0.002(2) 
C27 0.067(3) 0.036(2) 0.054(3) -0.009(2) -0.018(2) 0.001(2) 
C28 0.058(3) 0.033(2) 0.040(2) -0.0052(19) -0.013(2) -0.006(2) 
C29 0.045(2) 0.036(2) 0.036(2) -0.0028(18) -0.0071(19) -0.0079(19) 
C30 0.047(3) 0.037(2) 0.034(2) -0.0048(18) -0.0024(19) -0.0053(19) 
C31 0.047(3) 0.046(3) 0.034(2) -0.0037(19) -0.0033(19) -0.003(2) 
C32 0.067(3) 0.058(3) 0.034(2) -0.008(2) -0.008(2) 0.006(3) 
C33 0.067(3) 0.059(3) 0.041(3) 0.002(2) -0.010(2) 0.014(3) 
C34 0.060(3) 0.048(3) 0.040(3) -0.003(2) -0.001(2) 0.007(2) 
C35 0.058(3) 0.038(2) 0.042(3) -0.008(2) -0.011(2) 0.000(2) 
C36 0.053(3) 0.044(3) 0.038(2) -0.010(2) -0.006(2) -0.002(2) 
C37 0.054(3) 0.045(3) 0.045(3) -0.014(2) -0.006(2) -0.007(2) 
C38 0.059(3) 0.048(3) 0.043(3) -0.012(2) -0.002(2) -0.011(2) 
C39 0.086(4) 0.077(4) 0.069(4) -0.037(3) -0.026(3) 0.020(3) 
C40 0.096(5) 0.092(5) 0.084(4) -0.056(4) -0.025(4) 0.025(4) 
C41 0.079(4) 0.070(4) 0.061(4) -0.035(3) 0.005(3) -0.011(3) 
C42 0.095(5) 0.075(4) 0.047(3) -0.023(3) -0.010(3) -0.021(4) 
C43 0.079(4) 0.061(3) 0.051(3) -0.016(3) -0.014(3) -0.006(3) 
O1 0.170(6) 0.154(6) 0.140(6) -0.106(5) -0.016(5) 0.035(5) 
O2 0.164(5) 0.161(5) 0.069(3) -0.071(4) -0.014(3) -0.010(4) 
Cl 0.0664(9) 0.0749(10) 0.0810(11) -0.0103(8) 0.0015(8) 0.0026(8) 
O3 0.48(2) 0.219(10) 0.249(12) -0.107(9) 0.255(14) -0.122(12) 
O4 0.149(6) 0.090(4) 0.340(12) -0.024(6) -0.059(7) -0.024(4) 
O5 0.086(4) 0.080(4) 0.426(14) 0.009(6) 0.026(6) -0.006(3) 
O6 0.66(3) 0.232(11) 0.261(13) -0.104(10) -0.321(17) 0.169(15) 
OW 0.093(3) 0.077(3) 0.063(2) 0.005(2) -0.006(2) -0.006(2) 
C401 0.185(15) 0.106(9) 0.41(3) 0.127(13) 0.04(2) -0.027(12) 
C402 0.111(10) 0.091(8) 0.261(18) 0.051(9) 0.079(11) 0.014(7) 
C403 0.23(3) 0.093(10) 0.39(4) 0.103(16) -0.02(2) 0.001(12) 
 
_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 N4 2.057(4) . ? 
Ru N2 2.059(4) . ? 
Ru N5 2.058(4) . ? 
Ru N1 2.060(4) . ? 
Ru N3 2.062(4) . ? 
Ru N6 2.061(4) . ? 
N1 C1 1.336(6) . ? 
N1 C5 1.353(6) . ? 
N2 C10 1.355(6) . ? 
N2 C6 1.357(6) . ? 
N3 C17 1.342(6) . ? 
N3 C13 1.354(6) . ? 
N4 C22 1.350(6) . ? 
N4 C18 1.361(5) . ? 
N5 C25 1.331(6) . ? 
N5 C29 1.363(5) . ? 
N6 C34 1.337(6) . ? 
N6 C30 1.361(5) . ? 
N7 C37 1.348(6) . ? 
N7 C35 1.360(6) . ? 
N8 C37 1.356(6) . ? 
N8 C36 1.357(6) . ? 
N9 O2 1.197(8) . ? 
N9 O1 1.222(9) . ? 
N9 C41 1.486(7) . ? 
C1 C2 1.370(7) . ? 
C2 C3 1.372(7) . ? 
C3 C4 1.398(7) . ? 
C3 C11 1.504(7) . ? 
C4 C5 1.379(6) . ? 
C5 C6 1.473(6) . ? 
C6 C7 1.372(6) . ? 
C7 C8 1.397(7) . ? 
C8 C9 1.383(8) . ? 
C8 C12 1.523(8) . ? 
C9 C10 1.366(7) . ? 
C13 C14 1.369(7) . ? 
C14 C15 1.376(7) . ? 
C15 C16 1.385(7) . ? 
C15 C23 1.513(7) . ? 
C16 C17 1.377(6) . ? 
C17 C18 1.475(6) . ? 
C18 C19 1.383(6) . ? 
C19 C20 1.382(7) . ? 
C20 C21 1.374(7) . ? 
C20 C24 1.510(7) . ? 
C21 C22 1.363(7) . ? 
C25 C26 1.382(7) . ? 
C26 C27 1.363(7) . ? 
C27 C28 1.399(6) . ? 
C28 C29 1.414(6) . ? 
C28 C35 1.433(6) . ? 
C29 C30 1.441(6) . ? 
C30 C31 1.421(6) . ? 
C31 C32 1.395(7) . ? 
C31 C36 1.435(6) . ? 
C32 C33 1.363(7) . ? 
C33 C34 1.398(7) . ? 
C35 C36 1.394(6) . ? 
C37 C38 1.469(6) . ? 
C38 C39 1.366(8) . ? 
C38 C43 1.391(7) . ? 
C39 C40 1.380(7) . ? 
C40 C41 1.344(8) . ? 
C41 C42 1.378(9) . ? 
C42 C43 1.377(8) . ? 
Cl O3 1.219(8) . ? 
Cl O6 1.273(9) . ? 
Cl O5 1.354(7) . ? 
Cl O4 1.359(6) . ? 
C401 C403 1.35(2) 2_536 ? 
C401 C402 1.51(3) . ? 
C402 C403 1.64(3) . ? 
C403 C401 1.35(2) 2_536 ? 
 
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 
N4 Ru N2 97.15(14) . . ? 
N4 Ru N5 88.92(14) . . ? 
N2 Ru N5 172.33(13) . . ? 
N4 Ru N1 173.41(13) . . ? 
N2 Ru N1 78.23(14) . . ? 
N5 Ru N1 96.09(14) . . ? 
N4 Ru N3 78.41(14) . . ? 
N2 Ru N3 90.73(14) . . ? 
N5 Ru N3 95.09(14) . . ? 
N1 Ru N3 96.84(14) . . ? 
N4 Ru N6 96.32(14) . . ? 
N2 Ru N6 95.22(13) . . ? 
N5 Ru N6 79.39(13) . . ? 
N1 Ru N6 88.82(14) . . ? 
N3 Ru N6 172.52(13) . . ? 
C1 N1 C5 117.1(4) . . ? 
C1 N1 Ru 126.6(3) . . ? 
C5 N1 Ru 116.3(3) . . ? 
C10 N2 C6 117.1(4) . . ? 
C10 N2 Ru 126.7(3) . . ? 
C6 N2 Ru 116.2(3) . . ? 
C17 N3 C13 117.3(4) . . ? 
C17 N3 Ru 116.4(3) . . ? 
C13 N3 Ru 126.2(3) . . ? 
C22 N4 C18 117.5(4) . . ? 
C22 N4 Ru 126.8(3) . . ? 
C18 N4 Ru 115.7(3) . . ? 
C25 N5 C29 117.3(4) . . ? 
C25 N5 Ru 128.4(3) . . ? 
C29 N5 Ru 114.3(3) . . ? 
C34 N6 C30 117.8(4) . . ? 
C34 N6 Ru 127.7(3) . . ? 
C30 N6 Ru 114.5(3) . . ? 
C37 N7 C35 102.3(4) . . ? 
C37 N8 C36 102.7(4) . . ? 
O2 N9 O1 123.6(6) . . ? 
O2 N9 C41 119.9(7) . . ? 
O1 N9 C41 116.4(7) . . ? 
N1 C1 C2 123.7(5) . . ? 
C3 C2 C1 120.0(5) . . ? 
C2 C3 C4 117.1(5) . . ? 
C2 C3 C11 122.7(5) . . ? 
C4 C3 C11 120.3(5) . . ? 
C5 C4 C3 120.0(4) . . ? 
N1 C5 C4 122.1(4) . . ? 
N1 C5 C6 114.5(4) . . ? 
C4 C5 C6 123.4(4) . . ? 
N2 C6 C7 122.1(4) . . ? 
N2 C6 C5 114.6(4) . . ? 
C7 C6 C5 123.3(4) . . ? 
C6 C7 C8 120.4(5) . . ? 
C9 C8 C7 117.0(5) . . ? 
C9 C8 C12 121.6(5) . . ? 
C7 C8 C12 121.3(6) . . ? 
C10 C9 C8 120.2(5) . . ? 
N2 C10 C9 123.1(5) . . ? 
N3 C13 C14 122.8(5) . . ? 
C13 C14 C15 120.2(5) . . ? 
C14 C15 C16 117.1(4) . . ? 
C14 C15 C23 122.0(5) . . ? 
C16 C15 C23 120.9(5) . . ? 
C17 C16 C15 120.5(5) . . ? 
N3 C17 C16 122.1(4) . . ? 
N3 C17 C18 114.5(4) . . ? 
C16 C17 C18 123.4(4) . . ? 
N4 C18 C19 121.3(4) . . ? 
N4 C18 C17 114.8(4) . . ? 
C19 C18 C17 123.9(4) . . ? 
C18 C19 C20 120.7(4) . . ? 
C21 C20 C19 116.9(5) . . ? 
C21 C20 C24 122.1(5) . . ? 
C19 C20 C24 121.0(5) . . ? 
C22 C21 C20 121.0(5) . . ? 
N4 C22 C21 122.5(4) . . ? 
N5 C25 C26 123.6(4) . . ? 
C27 C26 C25 119.5(4) . . ? 
C26 C27 C28 119.6(4) . . ? 
C27 C28 C29 117.2(4) . . ? 
C27 C28 C35 126.1(4) . . ? 
C29 C28 C35 116.7(4) . . ? 
N5 C29 C28 122.7(4) . . ? 
N5 C29 C30 116.1(4) . . ? 
C28 C29 C30 121.2(4) . . ? 
N6 C30 C31 122.8(4) . . ? 
N6 C30 C29 115.7(4) . . ? 
C31 C30 C29 121.5(4) . . ? 
C32 C31 C30 117.4(4) . . ? 
C32 C31 C36 126.3(4) . . ? 
C30 C31 C36 116.3(4) . . ? 
C33 C32 C31 119.3(4) . . ? 
C32 C33 C34 120.5(5) . . ? 
N6 C34 C33 122.1(4) . . ? 
N7 C35 C36 109.8(4) . . ? 
N7 C35 C28 127.9(4) . . ? 
C36 C35 C28 122.3(4) . . ? 
N8 C36 C35 109.0(4) . . ? 
N8 C36 C31 129.1(4) . . ? 
C35 C36 C31 121.9(4) . . ? 
N7 C37 N8 116.2(4) . . ? 
N7 C37 C38 121.2(4) . . ? 
N8 C37 C38 122.6(4) . . ? 
C39 C38 C43 117.9(5) . . ? 
C39 C38 C37 120.2(5) . . ? 
C43 C38 C37 121.9(5) . . ? 
C38 C39 C40 122.5(6) . . ? 
C41 C40 C39 118.1(6) . . ? 
C40 C41 C42 122.3(5) . . ? 
C40 C41 N9 120.1(6) . . ? 
C42 C41 N9 117.6(6) . . ? 
C43 C42 C41 118.7(5) . . ? 
C42 C43 C38 120.6(6) . . ? 
O3 Cl O6 109.0(12) . . ? 
O3 Cl O5 111.4(7) . . ? 
O6 Cl O5 104.3(7) . . ? 
O3 Cl O4 113.0(7) . . ? 
O6 Cl O4 101.5(8) . . ? 
O5 Cl O4 116.6(4) . . ? 
C403 C401 C402 118(2) 2_536 . ? 
C401 C402 C403 136.3(13) . . ? 
C401 C403 C402 106(2) 2_536 . ? 
 
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 
N4 Ru N1 C1 132.2(12) . . . . ? 
N2 Ru N1 C1 178.0(4) . . . . ? 
N5 Ru N1 C1 -7.2(4) . . . . ? 
N3 Ru N1 C1 88.7(4) . . . . ? 
N6 Ru N1 C1 -86.4(4) . . . . ? 
N4 Ru N1 C5 -50.0(14) . . . . ? 
N2 Ru N1 C5 -4.2(3) . . . . ? 
N5 Ru N1 C5 170.6(3) . . . . ? 
N3 Ru N1 C5 -93.5(3) . . . . ? 
N6 Ru N1 C5 91.4(3) . . . . ? 
N4 Ru N2 C10 -2.7(4) . . . . ? 
N5 Ru N2 C10 139.4(9) . . . . ? 
N1 Ru N2 C10 -177.9(4) . . . . ? 
N3 Ru N2 C10 -81.1(4) . . . . ? 
N6 Ru N2 C10 94.4(4) . . . . ? 
N4 Ru N2 C6 178.7(3) . . . . ? 
N5 Ru N2 C6 -39.2(12) . . . . ? 
N1 Ru N2 C6 3.5(3) . . . . ? 
N3 Ru N2 C6 100.3(3) . . . . ? 
N6 Ru N2 C6 -84.2(3) . . . . ? 
N4 Ru N3 C17 2.3(3) . . . . ? 
N2 Ru N3 C17 99.4(3) . . . . ? 
N5 Ru N3 C17 -85.6(3) . . . . ? 
N1 Ru N3 C17 177.7(3) . . . . ? 
N6 Ru N3 C17 -43.4(12) . . . . ? 
N4 Ru N3 C13 179.0(4) . . . . ? 
N2 Ru N3 C13 -83.8(4) . . . . ? 
N5 Ru N3 C13 91.2(4) . . . . ? 
N1 Ru N3 C13 -5.6(4) . . . . ? 
N6 Ru N3 C13 133.3(10) . . . . ? 
N2 Ru N4 C22 90.7(4) . . . . ? 
N5 Ru N4 C22 -84.6(4) . . . . ? 
N1 Ru N4 C22 135.7(12) . . . . ? 
N3 Ru N4 C22 180.0(4) . . . . ? 
N6 Ru N4 C22 -5.4(4) . . . . ? 
N2 Ru N4 C18 -89.2(3) . . . . ? 
N5 Ru N4 C18 95.5(3) . . . . ? 
N1 Ru N4 C18 -44.2(14) . . . . ? 
N3 Ru N4 C18 0.1(3) . . . . ? 
N6 Ru N4 C18 174.7(3) . . . . ? 
N4 Ru N5 C25 -81.8(4) . . . . ? 
N2 Ru N5 C25 135.8(10) . . . . ? 
N1 Ru N5 C25 93.9(4) . . . . ? 
N3 Ru N5 C25 -3.5(4) . . . . ? 
N6 Ru N5 C25 -178.4(4) . . . . ? 
N4 Ru N5 C29 99.3(3) . . . . ? 
N2 Ru N5 C29 -43.1(12) . . . . ? 
N1 Ru N5 C29 -85.0(3) . . . . ? 
N3 Ru N5 C29 177.5(3) . . . . ? 
N6 Ru N5 C29 2.6(3) . . . . ? 
N4 Ru N6 C34 89.5(4) . . . . ? 
N2 Ru N6 C34 -8.3(4) . . . . ? 
N5 Ru N6 C34 177.2(4) . . . . ? 
N1 Ru N6 C34 -86.4(4) . . . . ? 
N3 Ru N6 C34 134.3(10) . . . . ? 
N4 Ru N6 C30 -89.5(3) . . . . ? 
N2 Ru N6 C30 172.7(3) . . . . ? 
N5 Ru N6 C30 -1.8(3) . . . . ? 
N1 Ru N6 C30 94.6(3) . . . . ? 
N3 Ru N6 C30 -44.7(12) . . . . ? 
C5 N1 C1 C2 0.8(7) . . . . ? 
Ru N1 C1 C2 178.6(4) . . . . ? 
N1 C1 C2 C3 -1.6(8) . . . . ? 
C1 C2 C3 C4 0.8(8) . . . . ? 
C1 C2 C3 C11 -178.2(5) . . . . ? 
C2 C3 C4 C5 0.7(7) . . . . ? 
C11 C3 C4 C5 179.7(5) . . . . ? 
C1 N1 C5 C4 0.7(6) . . . . ? 
Ru N1 C5 C4 -177.3(3) . . . . ? 
C1 N1 C5 C6 -177.8(4) . . . . ? 
Ru N1 C5 C6 4.2(5) . . . . ? 
C3 C4 C5 N1 -1.5(7) . . . . ? 
C3 C4 C5 C6 176.9(4) . . . . ? 
C10 N2 C6 C7 0.0(6) . . . . ? 
Ru N2 C6 C7 178.7(4) . . . . ? 
C10 N2 C6 C5 178.9(4) . . . . ? 
Ru N2 C6 C5 -2.4(5) . . . . ? 
N1 C5 C6 N2 -1.2(5) . . . . ? 
C4 C5 C6 N2 -179.7(4) . . . . ? 
N1 C5 C6 C7 177.8(4) . . . . ? 
C4 C5 C6 C7 -0.7(7) . . . . ? 
N2 C6 C7 C8 1.0(7) . . . . ? 
C5 C6 C7 C8 -177.9(5) . . . . ? 
C6 C7 C8 C9 -0.8(8) . . . . ? 
C6 C7 C8 C12 178.8(6) . . . . ? 
C7 C8 C9 C10 -0.3(8) . . . . ? 
C12 C8 C9 C10 -179.9(6) . . . . ? 
C6 N2 C10 C9 -1.2(7) . . . . ? 
Ru N2 C10 C9 -179.7(4) . . . . ? 
C8 C9 C10 N2 1.3(8) . . . . ? 
C17 N3 C13 C14 1.1(7) . . . . ? 
Ru N3 C13 C14 -175.6(4) . . . . ? 
N3 C13 C14 C15 -0.5(8) . . . . ? 
C13 C14 C15 C16 -0.5(8) . . . . ? 
C13 C14 C15 C23 -179.9(5) . . . . ? 
C14 C15 C16 C17 0.8(7) . . . . ? 
C23 C15 C16 C17 -179.7(5) . . . . ? 
C13 N3 C17 C16 -0.7(7) . . . . ? 
Ru N3 C17 C16 176.3(4) . . . . ? 
C13 N3 C17 C18 178.9(4) . . . . ? 
Ru N3 C17 C18 -4.1(5) . . . . ? 
C15 C16 C17 N3 -0.2(7) . . . . ? 
C15 C16 C17 C18 -179.8(4) . . . . ? 
C22 N4 C18 C19 -2.5(7) . . . . ? 
Ru N4 C18 C19 177.4(4) . . . . ? 
C22 N4 C18 C17 177.9(4) . . . . ? 
Ru N4 C18 C17 -2.2(5) . . . . ? 
N3 C17 C18 N4 4.1(6) . . . . ? 
C16 C17 C18 N4 -176.3(4) . . . . ? 
N3 C17 C18 C19 -175.4(4) . . . . ? 
C16 C17 C18 C19 4.1(7) . . . . ? 
N4 C18 C19 C20 2.4(8) . . . . ? 
C17 C18 C19 C20 -178.1(5) . . . . ? 
C18 C19 C20 C21 -0.6(8) . . . . ? 
C18 C19 C20 C24 178.9(6) . . . . ? 
C19 C20 C21 C22 -0.8(9) . . . . ? 
C24 C20 C21 C22 179.7(6) . . . . ? 
C18 N4 C22 C21 1.1(8) . . . . ? 
Ru N4 C22 C21 -178.8(4) . . . . ? 
C20 C21 C22 N4 0.6(9) . . . . ? 
C29 N5 C25 C26 2.9(7) . . . . ? 
Ru N5 C25 C26 -176.1(4) . . . . ? 
N5 C25 C26 C27 -1.7(8) . . . . ? 
C25 C26 C27 C28 -0.4(8) . . . . ? 
C26 C27 C28 C29 1.2(7) . . . . ? 
C26 C27 C28 C35 -178.3(5) . . . . ? 
C25 N5 C29 C28 -2.0(6) . . . . ? 
Ru N5 C29 C28 177.1(3) . . . . ? 
C25 N5 C29 C30 177.8(4) . . . . ? 
Ru N5 C29 C30 -3.1(5) . . . . ? 
C27 C28 C29 N5 0.0(6) . . . . ? 
C35 C28 C29 N5 179.6(4) . . . . ? 
C27 C28 C29 C30 -179.8(4) . . . . ? 
C35 C28 C29 C30 -0.2(6) . . . . ? 
C34 N6 C30 C31 0.6(6) . . . . ? 
Ru N6 C30 C31 179.7(3) . . . . ? 
C34 N6 C30 C29 -178.4(4) . . . . ? 
Ru N6 C30 C29 0.7(5) . . . . ? 
N5 C29 C30 N6 1.6(6) . . . . ? 
C28 C29 C30 N6 -178.6(4) . . . . ? 
N5 C29 C30 C31 -177.5(4) . . . . ? 
C28 C29 C30 C31 2.4(6) . . . . ? 
N6 C30 C31 C32 -2.7(6) . . . . ? 
C29 C30 C31 C32 176.3(4) . . . . ? 
N6 C30 C31 C36 177.9(4) . . . . ? 
C29 C30 C31 C36 -3.1(6) . . . . ? 
C30 C31 C32 C33 2.4(7) . . . . ? 
C36 C31 C32 C33 -178.3(5) . . . . ? 
C31 C32 C33 C34 -0.2(8) . . . . ? 
C30 N6 C34 C33 1.7(7) . . . . ? 
Ru N6 C34 C33 -177.3(4) . . . . ? 
C32 C33 C34 N6 -1.9(8) . . . . ? 
C37 N7 C35 C36 0.3(5) . . . . ? 
C37 N7 C35 C28 -179.3(5) . . . . ? 
C27 C28 C35 N7 -2.0(8) . . . . ? 
C29 C28 C35 N7 178.5(4) . . . . ? 
C27 C28 C35 C36 178.5(5) . . . . ? 
C29 C28 C35 C36 -1.0(7) . . . . ? 
C37 N8 C36 C35 -0.8(5) . . . . ? 
C37 N8 C36 C31 179.0(5) . . . . ? 
N7 C35 C36 N8 0.3(5) . . . . ? 
C28 C35 C36 N8 179.9(4) . . . . ? 
N7 C35 C36 C31 -179.4(4) . . . . ? 
C28 C35 C36 C31 0.2(7) . . . . ? 
C32 C31 C36 N8 2.8(8) . . . . ? 
C30 C31 C36 N8 -177.8(4) . . . . ? 
C32 C31 C36 C35 -177.5(5) . . . . ? 
C30 C31 C36 C35 1.9(6) . . . . ? 
C35 N7 C37 N8 -0.8(5) . . . . ? 
C35 N7 C37 C38 178.5(4) . . . . ? 
C36 N8 C37 N7 1.1(5) . . . . ? 
C36 N8 C37 C38 -178.3(4) . . . . ? 
N7 C37 C38 C39 -13.1(7) . . . . ? 
N8 C37 C38 C39 166.2(5) . . . . ? 
N7 C37 C38 C43 169.1(5) . . . . ? 
N8 C37 C38 C43 -11.6(7) . . . . ? 
C43 C38 C39 C40 -1.2(9) . . . . ? 
C37 C38 C39 C40 -179.0(6) . . . . ? 
C38 C39 C40 C41 1.5(11) . . . . ? 
C39 C40 C41 C42 -1.7(10) . . . . ? 
C39 C40 C41 N9 177.6(6) . . . . ? 
O2 N9 C41 C40 -176.5(7) . . . . ? 
O1 N9 C41 C40 3.3(10) . . . . ? 
O2 N9 C41 C42 2.8(9) . . . . ? 
O1 N9 C41 C42 -177.3(7) . . . . ? 
C40 C41 C42 C43 1.7(9) . . . . ? 
N9 C41 C42 C43 -177.6(5) . . . . ? 
C41 C42 C43 C38 -1.4(9) . . . . ? 
C39 C38 C43 C42 1.2(8) . . . . ? 
C37 C38 C43 C42 178.9(5) . . . . ? 
C403 C401 C402 C403 4(3) 2_536 . . . ? 
C401 C402 C403 C401 -4(2) . . . 2_536 ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              23.30 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.025 
_refine_diff_density_min   -0.662 
_refine_diff_density_rms    0.081