#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:34:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178876 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/05/4110531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4110531
loop_
_publ_author_name
'Nanfeng Zheng'
'Haiwei Lu'
'Xianhui Bu'
'Pingyun Feng'
_publ_section_title
;
 Metal-Chelate Dye-Controlled Organization of Cd32S14(SPh)404-
 Nanoclusters into Three-Dimensional Molecular and Covalent Open
 Architecture
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4528
_journal_page_last               4529
_journal_paper_doi               10.1021/ja060006+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C264 H244 Cd32 N6 Ru S52'
_chemical_formula_weight         8865.64
_chemical_name_common            COV-10CdS-RuPAL
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.502(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.448(6)
_cell_length_b                   48.898(7)
_cell_length_c                   35.851(5)
_cell_measurement_reflns_used    450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      3.8
_cell_volume                     63608(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            150740
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.70
_diffrn_standards_decay_%        'Not measured'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.5830
_exptl_absorpt_correction_T_min  0.4902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       'Fragment of prism'
_exptl_crystal_F_000             34256
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         4.186
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1659
_refine_ls_number_reflns         40518
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1387P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                26048
_reflns_number_total             40518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0600062Bsi20060310_033049_2.cif
_cod_data_source_block           COV-10CdS-RuPAL
_cod_original_cell_volume        63609(16)
_cod_database_code               4110531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 S 0.13106(12) 0.88044(9) 0.77860(19) 0.0493(12) Uani 1 1 d .
S2 S 0.25296(13) 1.03754(9) 0.6606(2) 0.0613(15) Uani 1 1 d .
S3 S 0.25211(14) 0.96990(9) 0.87451(19) 0.0560(13) Uani 1 1 d .
S4 S 0.19209(15) 0.87620(9) 0.9335(2) 0.0637(16) Uani 1 1 d .
S5 S 0.14965(13) 0.96424(9) 0.7596(2) 0.0577(14) Uani 1 1 d .
S6 S 0.08441(13) 0.85394(9) 0.54060(18) 0.0551(13) Uani 1 1 d .
S7 S 0.38282(11) 0.86458(9) 0.76717(18) 0.0439(11) Uani 1 1 d .
S8 S 0.24212(12) 0.98516(9) 0.55796(19) 0.0525(13) Uani 1 1 d .
S9 S 0.22519(11) 0.77236(8) 0.62812(18) 0.0446(11) Uani 1 1 d .
S10 S 0.15386(13) 0.83653(9) 0.52603(17) 0.0551(13) Uani 1 1 d .
S11 S 0.44639(11) 0.79609(9) 0.84646(16) 0.0447(11) Uani 1 1 d .
S12 S 0.31471(12) 0.92627(9) 0.66086(18) 0.0460(12) Uani 1 1 d .
S13 S 0.20024(14) 1.06656(9) 0.5219(2) 0.0533(13) Uani 1 1 d .
S14 S 0.33628(11) 0.78361(9) 0.73071(17) 0.0435(11) Uani 1 1 d .
S15 S 0.05145(10) 0.69691(9) 0.49023(17) 0.0415(11) Uani 1 1 d .
S16 S 0.19750(10) 0.80864(8) 0.86558(16) 0.0361(10) Uani 1 1 d .
S17 S 0.11419(10) 0.90862(8) 0.65121(16) 0.0400(11) Uani 1 1 d .
S18 S 0.11971(12) 0.75569(9) 0.51419(18) 0.0466(12) Uani 1 1 d .
S19 S 0.37456(10) 0.81794(8) 0.96888(15) 0.0330(10) Uani 1 1 d .
S20 S 0.27110(12) 0.84835(8) 0.63528(17) 0.0425(11) Uani 1 1 d .
S21 S 0.48010(13) 0.86519(9) 0.9262(2) 0.0727(19) Uani 1 1 d D
S22 S 0.16457(14) 0.98411(9) 0.6636(2) 0.0588(14) Uani 1 1 d .
S23 S 0.19725(14) 0.91160(11) 0.5444(2) 0.0726(17) Uani 1 1 d .
S24 S 0.15557(14) 0.94653(12) 0.8734(2) 0.0723(17) Uani 1 1 d .
S25 S 0.40842(14) 0.92442(13) 0.8547(3) 0.098(3) Uani 1 1 d D
S26 S 0.15186(13) 1.00442(10) 0.5358(2) 0.0650(16) Uani 1 1 d .
S27 S 0.25348(13) 1.00684(8) 0.7727(2) 0.0534(13) Uani 1 1 d .
S28 S 0.11886(13) 0.93007(10) 0.54136(19) 0.0665(16) Uani 1 1 d .
S33 S 0.30211(9) 0.86886(7) 0.86326(14) 0.0236(8) Uani 1 1 d .
S34 S 0.15827(9) 0.80126(7) 0.63827(14) 0.0269(9) Uani 1 1 d .
S35 S 0.22757(10) 0.92726(7) 0.76186(14) 0.0287(9) Uani 1 1 d .
S36 S 0.13015(10) 0.72012(8) 0.62851(16) 0.0371(10) Uani 1 1 d .
S37 S 0.26900(9) 0.81898(7) 0.74557(14) 0.0252(9) Uani 1 1 d .
S38 S 0.30451(9) 0.89887(7) 0.75606(14) 0.0275(9) Uani 1 1 d .
S39 S 0.19255(9) 0.84749(7) 0.75460(14) 0.0258(9) Uani 1 1 d .
S40 S 0.19337(10) 0.87774(7) 0.64542(14) 0.0305(9) Uani 1 1 d .
S41 S 0.37620(9) 0.84002(7) 0.85453(14) 0.0262(9) Uani 1 1 d .
S42 S 0.23007(10) 0.95551(8) 0.65528(16) 0.0368(11) Uani 1 1 d .
S43 S 0.22419(9) 0.89991(7) 0.86520(14) 0.0281(9) Uani 1 1 d .
S44 S 0.41075(10) 0.88608(8) 0.96043(16) 0.0381(10) Uani 1 1 d .
S45 S 0.26949(9) 0.78429(7) 0.85517(14) 0.0281(9) Uani 1 1 d .
S46 S 0.24161(10) 0.74146(7) 0.73238(16) 0.0351(10) Uani 1 1 d .
S47 S 0.33954(10) 0.91043(8) 0.98147(15) 0.0364(10) Uani 1 1 d .
S48 S 0.04887(10) 0.77830(7) 0.53775(15) 0.0312(9) Uani 1 1 d .
S49 S 0.45905(9) 0.79312(8) 0.97199(15) 0.0324(10) Uani 1 1 d .
S50 S 0.28638(10) 0.84190(8) 0.95426(15) 0.0336(10) Uani 1 1 d .
S51 S 0.15713(9) 0.77000(7) 0.73517(14) 0.0293(9) Uani 1 1 d .
S52 S 0.32671(11) 0.97788(8) 0.75397(17) 0.0446(12) Uani 1 1 d .
S53 S 0.26945(11) 0.94288(8) 0.99650(16) 0.0389(10) Uani 1 1 d .
S54 S 0.08539(10) 0.82920(7) 0.65662(15) 0.0323(10) Uani 1 1 d .
S55 S 0.35188(10) 0.76769(7) 0.85120(15) 0.0313(10) Uani 1 1 d .
S56 S 0.33866(11) 0.95127(8) 0.87661(16) 0.0376(10) Uani 1 1 d .
Cd1 Cd 0.31078(3) 0.85741(2) 0.80303(4) 0.0239(3) Uani 1 1 d .
Cd2 Cd 0.23679(3) 0.88550(2) 0.80973(4) 0.0250(3) Uani 1 1 d .
Cd3 Cd 0.23869(3) 0.91407(2) 0.70469(4) 0.0274(3) Uani 1 1 d .
Cd4 Cd 0.20483(3) 0.83738(2) 0.69796(4) 0.0251(3) Uani 1 1 d .
Cd5 Cd 0.34756(3) 0.90724(2) 0.91727(4) 0.0280(3) Uani 1 1 d .
Cd6 Cd 0.28298(3) 0.77826(2) 0.80022(4) 0.0259(3) Uani 1 1 d .
Cd7 Cd 0.12927(3) 0.86962(2) 0.70602(4) 0.0307(3) Uani 1 1 d .
Cd8 Cd 0.12756(3) 0.89306(2) 0.59903(4) 0.0367(3) Uani 1 1 d .
Cd9 Cd 0.20892(3) 0.86716(2) 0.59158(5) 0.0390(3) Uani 1 1 d .
Cd10 Cd 0.17693(3) 0.75710(2) 0.68672(4) 0.0313(3) Uani 1 1 d .
Cd11 Cd 0.30430(3) 0.82557(2) 0.90469(4) 0.0262(3) Uani 1 1 d .
Cd12 Cd 0.20611(3) 0.80324(2) 0.80249(4) 0.0271(3) Uani 1 1 d .
Cd13 Cd 0.27280(3) 0.96310(2) 0.82509(4) 0.0358(3) Uani 1 1 d .
Cd14 Cd 0.09384(3) 0.81625(2) 0.59668(4) 0.0292(3) Uani 1 1 d .
Cd15 Cd 0.39095(3) 0.80532(2) 0.91739(4) 0.0286(3) Uani 1 1 d .
Cd16 Cd 0.16198(3) 0.79414(2) 0.57201(4) 0.0353(3) Uani 1 1 d .
Cd17 Cd 0.41936(3) 0.88043(2) 0.89739(5) 0.0369(3) Uani 1 1 d .
Cd18 Cd 0.34315(3) 0.93895(2) 0.81349(4) 0.0342(3) Uani 1 1 d .
Cd19 Cd 0.31608(3) 0.88222(2) 0.70010(5) 0.0354(3) Uani 1 1 d .
Cd20 Cd 0.21740(3) 0.85679(2) 0.89648(5) 0.0367(3) Uani 1 1 d .
Cd21 Cd 0.16160(3) 0.94352(2) 0.70602(5) 0.0390(3) Uani 1 1 d .
Cd22 Cd 0.48326(3) 0.81386(2) 0.93415(4) 0.0318(3) Uani 1 1 d .
Cd23 Cd 0.27626(3) 0.92994(2) 0.93439(4) 0.0344(3) Uani 1 1 d .
Cd24 Cd 0.08557(3) 0.74015(2) 0.54097(4) 0.0334(3) Uani 1 1 d .
Cd25 Cd 0.20654(3) 0.92587(2) 0.95790(5) 0.0398(3) Uani 1 1 d .
Cd26 Cd 0.38245(3) 0.81728(2) 0.79709(4) 0.0343(3) Uani 1 1 d .
Cd27 Cd 0.16275(3) 0.96822(2) 0.59449(5) 0.0457(4) Uani 1 1 d .
Cd28 Cd 0.24981(3) 0.94364(2) 0.60717(5) 0.0477(4) Uani 1 1 d .
Cd29 Cd 0.26272(3) 0.99639(2) 0.71270(5) 0.0462(4) Uani 1 1 d .
Cd30 Cd 0.27476(3) 0.80905(2) 0.68167(4) 0.0336(3) Uani 1 1 d .
Cd31 Cd 0.16429(3) 0.92614(3) 0.81662(5) 0.0442(3) Uani 1 1 d .
Cd32 Cd 0.21286(4) 1.02323(3) 0.56960(6) 0.0550(4) Uani 1 1 d .
C1N C 0.4504(5) 0.1219(4) 0.6377(7) 0.060(6) Uani 1 1 d .
C2N C 0.4177(5) 0.1278(4) 0.5866(7) 0.059(6) Uani 1 1 d .
C3N C 0.3926(5) 0.1491(4) 0.5758(7) 0.055(5) Uani 1 1 d .
C4N C 0.3995(4) 0.1642(4) 0.6139(6) 0.047(5) Uani 1 1 d .
C5N C 0.4305(4) 0.1579(3) 0.6622(6) 0.039(4) Uani 1 1 d .
C6N C 0.4801(4) 0.1788(3) 0.7898(7) 0.044(4) Uani 1 1 d .
C7N C 0.4584(5) 0.2011(4) 0.7843(8) 0.065(6) Uani 1 1 d .
C8N C 0.4266(5) 0.2090(4) 0.7343(8) 0.055(5) Uani 1 1 d .
C9N C 0.4166(4) 0.1939(3) 0.6929(7) 0.045(5) Uani 1 1 d .
C10N C 0.4394(4) 0.1733(3) 0.7033(6) 0.037(4) Uani 1 1 d .
C11N C 0.3833(4) 0.1997(3) 0.6393(6) 0.027(3) Uiso 1 1 d .
C12N C 0.3751(5) 0.1855(4) 0.6025(8) 0.059(6) Uani 1 1 d .
C13N C 0.4878(4) 0.0780(4) 0.7522(7) 0.046(5) Uani 1 1 d .
C14N C 0.4735(6) 0.0521(4) 0.7542(8) 0.070(6) Uani 1 1 d .
C15N C 0.4460(6) 0.0551(5) 0.7597(9) 0.085(7) Uani 1 1 d .
C16N C 0.4337(6) 0.0793(4) 0.7604(10) 0.082(7) Uani 1 1 d .
C17N C 0.4499(6) 0.1039(4) 0.7579(8) 0.069(6) Uani 1 1 d .
C18N C 0.4875(6) 0.0269(4) 0.7528(9) 0.078(7) Uani 1 1 d .
Ru1 Ru 0.5000 0.13454(4) 0.7500 0.0331(5) Uani 1 2 d S
N1 N 0.4559(3) 0.1370(3) 0.6750(5) 0.039(3) Uani 1 1 d .
N2 N 0.4702(3) 0.1654(3) 0.7498(5) 0.039(3) Uani 1 1 d .
N3 N 0.4759(3) 0.1028(3) 0.7544(5) 0.039(3) Uani 1 1 d .
C11 C 0.0847(4) 0.7726(4) 0.4587(7) 0.082(7) Uiso 1 1 d G
C12 C 0.0713(7) 0.7598(4) 0.4149(11) 0.215(19) Uiso 1 1 d G
C13 C 0.0416(8) 0.7710(6) 0.3691(8) 0.27(2) Uiso 1 1 d G
C14 C 0.0251(5) 0.7948(6) 0.3672(7) 0.26(2) Uiso 1 1 d G
C15 C 0.0384(6) 0.8076(4) 0.4111(10) 0.159(13) Uiso 1 1 d G
C16 C 0.0682(5) 0.7964(4) 0.4568(7) 0.096(8) Uiso 1 1 d G
C21 C 0.0330(2) 0.76680(19) 0.5681(3) 0.033(4) Uani 1 1 d G
C22 C -0.0048(2) 0.7646(2) 0.5400(3) 0.034(4) Uani 1 1 d G
C23 C -0.01825(18) 0.7564(2) 0.5625(4) 0.046(5) Uani 1 1 d G
C24 C 0.0061(3) 0.7504(2) 0.6131(4) 0.046(5) Uani 1 1 d G
C25 C 0.0439(2) 0.7527(2) 0.6412(3) 0.040(4) Uani 1 1 d G
C26 C 0.05729(17) 0.7608(2) 0.6187(3) 0.032(4) Uani 1 1 d G
C31 C 0.1509(3) 0.6953(2) 0.6184(5) 0.045(4) Uiso 1 1 d G
C32 C 0.1391(4) 0.6685(3) 0.6129(6) 0.082(7) Uiso 1 1 d G
C33 C 0.1550(5) 0.64757(19) 0.6064(7) 0.116(9) Uiso 1 1 d G
C34 C 0.1827(4) 0.6535(3) 0.6055(7) 0.109(9) Uiso 1 1 d G
C35 C 0.1944(4) 0.6803(3) 0.6111(6) 0.090(7) Uiso 1 1 d G
C36 C 0.1785(3) 0.7012(2) 0.6175(5) 0.053(5) Uiso 1 1 d G
C41 C 0.1588(3) 0.74008(16) 0.7652(4) 0.034(4) Uani 1 1 d G
C42 C 0.1373(3) 0.7179(2) 0.7351(3) 0.038(4) Uani 1 1 d G
C43 C 0.1373(3) 0.69412(17) 0.7562(4) 0.052(5) Uani 1 1 d G
C44 C 0.1588(3) 0.69243(17) 0.8075(4) 0.059(6) Uani 1 1 d G
C45 C 0.1803(3) 0.7146(2) 0.8376(3) 0.051(5) Uani 1 1 d G
C46 C 0.1803(3) 0.73840(18) 0.8164(3) 0.043(4) Uani 1 1 d G
C51 C 0.2415(3) 0.71159(18) 0.7607(4) 0.043(5) Uani 1 1 d G
C52 C 0.2462(4) 0.6862(2) 0.7481(4) 0.067(6) Uani 1 1 d G
C53 C 0.2460(4) 0.66258(17) 0.7693(5) 0.107(10) Uani 1 1 d G
C54 C 0.2411(4) 0.6643(2) 0.8033(5) 0.073(7) Uani 1 1 d G
C55 C 0.2364(3) 0.6896(3) 0.8160(4) 0.060(6) Uani 1 1 d G
C56 C 0.2366(3) 0.71327(18) 0.7947(4) 0.047(5) Uani 1 1 d G
C61 C 0.2322(9) 0.7506(5) 0.5988(13) 0.129(10) Uiso 1 1 d G
C62 C 0.2099(6) 0.7464(6) 0.5478(11) 0.161(13) Uiso 1 1 d G
C63 C 0.2178(9) 0.7254(7) 0.5301(9) 0.210(18) Uiso 1 1 d G
C64 C 0.2481(12) 0.7085(5) 0.5634(18) 0.44(5) Uiso 1 1 d G
C65 C 0.2704(8) 0.7127(7) 0.6143(16) 0.32(3) Uiso 1 1 d G
C66 C 0.2625(8) 0.7338(8) 0.6320(8) 0.43(5) Uiso 1 1 d G
C71 C 0.1629(10) 0.8208(4) 0.4899(12) 0.130(10) Uiso 1 1 d G
C72 C 0.1997(8) 0.8168(6) 0.5138(8) 0.209(18) Uiso 1 1 d G
C73 C 0.2090(7) 0.8039(7) 0.4889(16) 0.32(3) Uiso 1 1 d G
C74 C 0.1815(13) 0.7949(6) 0.4402(16) 0.34(3) Uiso 1 1 d G
C75 C 0.1447(10) 0.7989(6) 0.4164(8) 0.207(18) Uiso 1 1 d G
C76 C 0.1354(5) 0.8118(6) 0.4413(12) 0.218(19) Uiso 1 1 d G
C81 C 0.0369(3) 0.8662(3) 0.5059(6) 0.082(7) Uiso 1 1 d G
C82 C 0.0084(4) 0.8472(2) 0.4786(6) 0.075(6) Uiso 1 1 d G
C83 C -0.0278(4) 0.8555(3) 0.4517(6) 0.119(10) Uiso 1 1 d G
C84 C -0.0356(4) 0.8829(4) 0.4521(7) 0.118(9) Uiso 1 1 d G
C85 C -0.0071(5) 0.9018(2) 0.4794(8) 0.137(11) Uiso 1 1 d G
C86 C 0.0291(4) 0.8935(3) 0.5063(7) 0.110(9) Uiso 1 1 d G
C91 C 0.1605(9) 0.9811(4) 0.8747(15) 0.136(11) Uiso 1 1 d G
C92 C 0.1396(6) 0.9969(8) 0.8317(9) 0.166(14) Uiso 1 1 d G
C93 C 0.1481(10) 1.0244(7) 0.8342(14) 0.29(3) Uiso 1 1 d G
C94 C 0.1776(12) 1.0360(4) 0.880(2) 0.38(4) Uiso 1 1 d G
C95 C 0.1986(7) 1.0202(9) 0.9226(13) 0.27(3) Uiso 1 1 d G
C96 C 0.1900(8) 0.9927(8) 0.9201(10) 0.24(2) Uiso 1 1 d G
C101 C 0.1548(6) 1.0769(7) 0.4853(11) 0.145(12) Uiso 1 1 d G
C102 C 0.1485(9) 1.1022(6) 0.4960(10) 0.28(3) Uiso 1 1 d G
C103 C 0.1126(12) 1.1114(5) 0.4693(15) 0.23(2) Uiso 1 1 d G
C104 C 0.0830(7) 1.0952(8) 0.4319(13) 0.22(2) Uiso 1 1 d G
C105 C 0.0893(8) 1.0698(7) 0.4213(9) 0.26(2) Uiso 1 1 d G
C106 C 0.1252(11) 1.0607(4) 0.4480(12) 0.178(15) Uiso 1 1 d G
C111 C 0.1363(5) 1.0109(3) 0.6546(9) 0.095(8) Uiso 1 1 d G
C112 C 0.1049(6) 1.0188(4) 0.6071(7) 0.115(9) Uiso 1 1 d G
C113 C 0.0825(4) 1.0394(5) 0.6010(8) 0.152(12) Uiso 1 1 d G
C114 C 0.0915(7) 1.0522(4) 0.6425(12) 0.187(16) Uiso 1 1 d G
C115 C 0.1229(8) 1.0444(5) 0.6900(9) 0.184(16) Uiso 1 1 d G
C116 C 0.1453(5) 1.0237(5) 0.6961(6) 0.164(13) Uiso 1 1 d G
C121 C 0.0851(5) 0.8814(4) 0.7537(9) 0.089(7) Uiso 1 1 d G
C122 C 0.0547(8) 0.8691(4) 0.7099(9) 0.222(19) Uiso 1 1 d G
C123 C 0.0199(6) 0.8723(6) 0.6943(9) 0.162(13) Uiso 1 1 d G
C124 C 0.0155(7) 0.8878(6) 0.7226(15) 0.27(2) Uiso 1 1 d G
C125 C 0.0459(11) 0.9001(6) 0.7664(14) 0.32(3) Uiso 1 1 d G
C126 C 0.0807(8) 0.8969(5) 0.7820(8) 0.41(4) Uiso 1 1 d G
C131 C 0.1515(2) 0.8000(2) 0.8347(4) 0.031(4) Uiso 1 1 d G
C132 C 0.1228(3) 0.8052(2) 0.7843(4) 0.049(5) Uiso 1 1 d G
C133 C 0.0874(3) 0.7960(3) 0.7609(4) 0.077(6) Uiso 1 1 d G
C134 C 0.0809(3) 0.7815(3) 0.7878(5) 0.086(7) Uiso 1 1 d G
C135 C 0.1097(4) 0.7763(3) 0.8381(5) 0.091(7) Uiso 1 1 d G
C136 C 0.1450(3) 0.7856(3) 0.8616(3) 0.069(6) Uiso 1 1 d G
C141 C 0.3618(3) 0.73530(17) 0.8813(4) 0.047(5) Uani 1 1 d G
C142 C 0.3337(2) 0.7191(2) 0.8705(5) 0.079(8) Uani 1 1 d G
C143 C 0.3420(3) 0.6939(2) 0.8939(6) 0.081(7) Uani 1 1 d G
C144 C 0.3783(3) 0.6850(2) 0.9280(5) 0.102(10) Uani 1 1 d G
C145 C 0.4064(2) 0.7012(2) 0.9387(5) 0.076(8) Uani 1 1 d G
C146 C 0.3981(2) 0.7264(2) 0.9154(5) 0.057(6) Uani 1 1 d G
C151 C 0.3452(4) 0.7846(3) 0.6896(5) 0.052(5) Uiso 1 1 d G
C152 C 0.3453(5) 0.8082(3) 0.6683(7) 0.114(9) Uiso 1 1 d G
C153 C 0.3521(5) 0.8067(4) 0.6362(7) 0.140(11) Uiso 1 1 d G
C154 C 0.3588(5) 0.7816(5) 0.6255(7) 0.143(12) Uiso 1 1 d G
C155 C 0.3587(6) 0.7579(4) 0.6469(9) 0.157(13) Uiso 1 1 d G
C156 C 0.3519(6) 0.7594(3) 0.6789(8) 0.26(2) Uiso 1 1 d G
C161 C 0.2016(8) 0.9044(7) 0.5010(11) 0.159(13) Uiso 1 1 d G
C162 C 0.1889(8) 0.8789(7) 0.4785(15) 0.40(4) Uiso 1 1 d G
C163 C 0.1971(11) 0.8690(5) 0.4505(15) 0.42(4) Uiso 1 1 d G
C164 C 0.2181(11) 0.8847(9) 0.4450(12) 0.54(6) Uiso 1 1 d G
C165 C 0.2309(8) 0.9103(8) 0.4675(13) 0.200(17) Uiso 1 1 d G
C166 C 0.2227(7) 0.9201(4) 0.4955(10) 0.147(12) Uiso 1 1 d G
C171 C 0.0770(4) 0.9466(3) 0.5145(8) 0.088(7) Uiso 1 1 d G
C172 C 0.0513(7) 0.9504(4) 0.4632(8) 0.143(12) Uiso 1 1 d G
C173 C 0.0178(6) 0.9629(5) 0.4410(6) 0.163(13) Uiso 1 1 d G
C174 C 0.0101(5) 0.9717(4) 0.4701(11) 0.207(18) Uiso 1 1 d G
C175 C 0.0358(7) 0.9680(4) 0.5214(10) 0.27(2) Uiso 1 1 d G
C176 C 0.0693(6) 0.9554(4) 0.5436(6) 0.100(8) Uiso 1 1 d G
C181 C 0.1236(13) 0.9918(9) 0.4785(16) 0.098(16) Uiso 0.50 1 d PG
C182 C 0.0938(14) 1.0060(8) 0.437(2) 0.24(4) Uiso 0.50 1 d PG
C183 C 0.0792(13) 0.9986(12) 0.3897(19) 0.35(7) Uiso 0.50 1 d PG
C184 C 0.0945(16) 0.9770(13) 0.3836(15) 0.29(5) Uiso 0.50 1 d PG
C185 C 0.1244(15) 0.9628(8) 0.425(2) 0.13(2) Uiso 0.50 1 d PG
C186 C 0.1390(10) 0.9702(9) 0.4724(18) 0.16(3) Uiso 0.50 1 d PG
C18A C 0.1196(6) 1.0261(4) 0.5208(10) 0.038(8) Uiso 0.50 1 d PG
C18B C 0.0838(7) 1.0165(4) 0.4926(11) 0.087(14) Uiso 0.50 1 d PG
C18C C 0.0562(5) 1.0338(6) 0.4811(12) 0.13(2) Uiso 0.50 1 d PG
C18D C 0.0646(6) 1.0606(5) 0.4979(12) 0.082(13) Uiso 0.50 1 d PG
C18E C 0.1004(7) 1.0703(4) 0.5261(11) 0.060(10) Uiso 0.50 1 d PG
C18F C 0.1279(5) 1.0530(5) 0.5376(10) 0.079(13) Uiso 0.50 1 d PG
C191 C 0.1006(5) 0.9655(6) 0.7149(8) 0.102(8) Uiso 1 1 d G
C192 C 0.0855(10) 0.9893(5) 0.6867(13) 0.35(3) Uiso 1 1 d G
C193 C 0.0480(11) 0.9906(7) 0.6454(12) 0.33(3) Uiso 1 1 d G
C194 C 0.0255(5) 0.9682(10) 0.6325(9) 0.27(2) Uiso 1 1 d G
C195 C 0.0406(9) 0.9444(7) 0.6607(14) 0.29(3) Uiso 1 1 d G
C196 C 0.0781(10) 0.9431(4) 0.7020(12) 0.23(2) Uiso 1 1 d G
C201 C 0.1986(4) 0.8565(3) 0.9778(5) 0.072(6) Uiso 1 1 d G
C202 C 0.1754(4) 0.8343(3) 0.9631(5) 0.085(7) Uiso 1 1 d G
C203 C 0.1804(4) 0.8178(3) 0.9987(7) 0.141(11) Uiso 1 1 d G
C204 C 0.2084(5) 0.8236(3) 1.0490(6) 0.111(9) Uiso 1 1 d G
C205 C 0.2316(4) 0.8458(4) 1.0637(4) 0.098(8) Uiso 1 1 d G
C206 C 0.2267(4) 0.8622(3) 1.0281(6) 0.088(7) Uiso 1 1 d G
C211 C 0.2860(3) 0.81214(18) 0.9829(4) 0.033(4) Uani 1 1 d G
C212 C 0.2712(3) 0.8150(2) 1.0053(4) 0.067(6) Uani 1 1 d G
C213 C 0.2716(3) 0.7930(3) 1.0302(4) 0.063(6) Uani 1 1 d G
C214 C 0.2867(3) 0.7681(2) 1.0326(4) 0.063(6) Uani 1 1 d G
C215 C 0.3014(3) 0.76530(17) 1.0102(4) 0.053(5) Uani 1 1 d G
C216 C 0.3011(3) 0.7873(2) 0.9854(4) 0.036(4) Uani 1 1 d G
C221 C 0.3841(3) 0.78617(18) 0.9996(4) 0.043(5) Uani 1 1 d G
C222 C 0.4095(3) 0.7860(2) 1.0514(4) 0.050(5) Uani 1 1 d G
C223 C 0.4166(3) 0.7620(3) 1.0771(3) 0.062(6) Uani 1 1 d G
C224 C 0.3983(3) 0.7380(2) 1.0510(5) 0.066(7) Uani 1 1 d G
C225 C 0.3728(3) 0.73816(18) 0.9992(5) 0.057(5) Uani 1 1 d G
C226 C 0.3657(3) 0.7622(2) 0.9735(3) 0.045(5) Uani 1 1 d G
C231 C 0.4441(4) 0.7596(2) 0.8522(6) 0.045(4) Uiso 1 1 d G
C232 C 0.4676(3) 0.7465(3) 0.8980(4) 0.076(6) Uiso 1 1 d G
C233 C 0.4668(4) 0.7181(3) 0.9004(6) 0.091(7) Uiso 1 1 d G
C234 C 0.4426(5) 0.7030(2) 0.8570(8) 0.121(10) Uiso 1 1 d G
C235 C 0.4192(5) 0.7161(3) 0.8111(6) 0.178(15) Uiso 1 1 d G
C236 C 0.4199(4) 0.7445(4) 0.8087(4) 0.119(9) Uiso 1 1 d G
C241 C 0.4072(4) 0.8638(3) 0.7468(6) 0.052(5) Uiso 1 1 d G
C242 C 0.4438(5) 0.8557(4) 0.7809(5) 0.143(11) Uiso 1 1 d G
C243 C 0.4649(4) 0.8555(4) 0.7673(9) 0.216(19) Uiso 1 1 d G
C244 C 0.4492(7) 0.8635(4) 0.7196(10) 0.148(12) Uiso 1 1 d G
C245 C 0.4126(7) 0.8716(4) 0.6855(7) 0.175(15) Uiso 1 1 d G
C246 C 0.3915(4) 0.8718(3) 0.6991(6) 0.105(8) Uiso 1 1 d G
C251 C 0.3203(4) 0.9156(3) 0.6178(5) 0.064(6) Uiso 1 1 d G
C252 C 0.3058(4) 0.8915(3) 0.5905(7) 0.102(8) Uiso 1 1 d G
C253 C 0.3141(5) 0.8837(3) 0.5616(6) 0.132(11) Uiso 1 1 d G
C254 C 0.3368(5) 0.9000(4) 0.5600(6) 0.116(9) Uiso 1 1 d G
C255 C 0.3513(4) 0.9241(3) 0.5872(6) 0.082(7) Uiso 1 1 d G
C256 C 0.3430(4) 0.9319(2) 0.6162(5) 0.071(6) Uiso 1 1 d G
C261 C 0.2891(2) 0.9947(2) 0.5907(5) 0.048(5) Uani 1 1 d G
C262 C 0.3003(3) 0.9973(2) 0.5639(4) 0.051(5) Uani 1 1 d G
C263 C 0.3366(4) 1.0042(2) 0.5882(5) 0.060(5) Uani 1 1 d G
C264 C 0.3616(3) 1.0086(2) 0.6394(5) 0.069(6) Uani 1 1 d G
C265 C 0.3503(3) 1.0060(2) 0.6662(4) 0.064(6) Uani 1 1 d G
C266 C 0.3141(3) 0.9990(2) 0.6418(5) 0.061(6) Uani 1 1 d G
C271 C 0.2227(4) 1.0620(3) 0.6537(6) 0.064(5) Uiso 1 1 d G
C272 C 0.2216(4) 1.0877(3) 0.6360(6) 0.089(7) Uiso 1 1 d G
C273 C 0.1995(5) 1.1081(2) 0.6312(6) 0.092(7) Uiso 1 1 d G
C274 C 0.1785(4) 1.1029(3) 0.6442(7) 0.106(8) Uiso 1 1 d G
C275 C 0.1797(4) 1.0773(4) 0.6619(7) 0.125(10) Uiso 1 1 d G
C276 C 0.2018(4) 1.0568(3) 0.6666(6) 0.091(7) Uiso 1 1 d G
C281 C 0.2886(7) 1.0324(5) 0.8135(9) 0.103(8) Uiso 1 1 d G
C282 C 0.2765(6) 1.0593(6) 0.8052(9) 0.158(13) Uiso 1 1 d G
C283 C 0.2999(11) 1.0795(4) 0.8398(15) 0.209(18) Uiso 1 1 d G
C284 C 0.3355(10) 1.0727(8) 0.8827(12) 0.43(4) Uiso 1 1 d G
C285 C 0.3477(6) 1.0459(9) 0.8910(9) 0.47(5) Uiso 1 1 d G
C286 C 0.3242(8) 1.0257(5) 0.8564(13) 0.33(3) Uiso 1 1 d G
C291 C 0.2689(7) 1.0014(4) 0.9076(11) 0.102(8) Uiso 1 1 d G
C292 C 0.2464(6) 1.0227(7) 0.8758(7) 0.26(2) Uiso 1 1 d G
C293 C 0.2554(9) 1.0495(5) 0.8931(12) 0.37(4) Uiso 1 1 d G
C294 C 0.2868(9) 1.0550(4) 0.9420(14) 0.171(14) Uiso 1 1 d G
C295 C 0.3094(6) 1.0336(7) 0.9738(8) 0.181(15) Uiso 1 1 d G
C296 C 0.3004(7) 1.0068(5) 0.9566(10) 0.27(3) Uiso 1 1 d G
C301 C 0.2956(3) 0.92013(19) 1.0479(4) 0.039(4) Uiso 1 1 d G
C302 C 0.3075(4) 0.93001(19) 1.0928(5) 0.081(7) Uiso 1 1 d G
C303 C 0.3281(4) 0.9134(3) 1.1348(4) 0.134(11) Uiso 1 1 d G
C304 C 0.3369(3) 0.8869(3) 1.1319(4) 0.073(6) Uiso 1 1 d G
C305 C 0.3251(3) 0.87699(17) 1.0869(5) 0.050(5) Uiso 1 1 d G
C306 C 0.3044(3) 0.8936(2) 1.0450(4) 0.042(4) Uiso 1 1 d G
C311 C 0.3648(3) 0.9368(2) 1.0238(4) 0.049(5) Uiso 1 1 d G
C312 C 0.3701(4) 0.9610(3) 1.0090(5) 0.092(7) Uiso 1 1 d G
C313 C 0.3932(5) 0.9811(2) 1.0440(7) 0.169(14) Uiso 1 1 d G
C314 C 0.4110(4) 0.9770(3) 1.0938(6) 0.099(8) Uiso 1 1 d G
C315 C 0.4056(3) 0.9527(3) 1.1086(4) 0.075(6) Uiso 1 1 d G
C316 C 0.3825(3) 0.9327(2) 1.0736(5) 0.053(5) Uiso 1 1 d G
C321 C 0.4424(5) 0.9082(4) 1.0094(6) 0.069(6) Uiso 1 1 d G
C322 C 0.4332(5) 0.9316(4) 1.0210(9) 0.152(12) Uiso 1 1 d G
C323 C 0.4601(8) 0.9457(4) 1.0649(10) 0.24(2) Uiso 1 1 d G
C324 C 0.4963(7) 0.9364(6) 1.0972(7) 0.157(13) Uiso 1 1 d G
C325 C 0.5055(4) 0.9130(6) 1.0856(9) 0.52(6) Uiso 1 1 d G
C326 C 0.4786(6) 0.8989(4) 1.0417(10) 0.29(3) Uiso 1 1 d G
C331 C 0.4872(2) 0.8093(2) 1.0308(3) 0.032(4) Uani 1 1 d G
C332 C 0.47266(19) 0.8254(2) 1.0462(4) 0.054(5) Uani 1 1 d G
C333 C 0.4959(3) 0.8370(2) 1.0934(4) 0.070(6) Uani 1 1 d G
C334 C 0.5337(3) 0.8327(2) 1.1252(3) 0.057(5) Uani 1 1 d G
C335 C 0.54825(18) 0.8166(2) 1.1098(4) 0.049(5) Uani 1 1 d G
C336 C 0.5250(3) 0.8049(2) 1.0626(4) 0.039(4) Uani 1 1 d G
C341 C 0.0297(3) 0.8679(2) 0.5967(6) 0.074(6) Uiso 1 1 d G
C342 C 0.0388(2) 0.8414(2) 0.6153(5) 0.045(4) Uiso 1 1 d G
C343 C 0.0115(3) 0.82359(18) 0.6030(5) 0.059(5) Uiso 1 1 d G
C344 C -0.0249(3) 0.8323(3) 0.5722(5) 0.076(6) Uiso 1 1 d G
C345 C -0.0340(3) 0.8589(3) 0.5536(5) 0.094(7) Uiso 1 1 d G
C346 C -0.0067(4) 0.8767(2) 0.5659(6) 0.098(8) Uiso 1 1 d G
C351 C 0.0671(4) 0.6898(3) 0.4577(5) 0.050(5) Uiso 1 1 d G
C352 C 0.1039(3) 0.6827(3) 0.4859(4) 0.085(7) Uiso 1 1 d G
C353 C 0.1170(3) 0.6762(3) 0.4623(7) 0.117(9) Uiso 1 1 d G
C354 C 0.0934(5) 0.6767(3) 0.4106(7) 0.132(11) Uiso 1 1 d G
C355 C 0.0566(5) 0.6838(3) 0.3825(5) 0.119(10) Uiso 1 1 d G
C356 C 0.0434(3) 0.6903(3) 0.4061(5) 0.082(7) Uiso 1 1 d G
C361 C 0.5212(6) 0.8804(3) 0.9830(10) 0.43(5) Uiso 1 1 d GD
C362 C 0.5312(7) 0.8741(5) 1.0284(9) 0.197(17) Uiso 1 1 d GD
C363 C 0.5626(7) 0.8857(6) 1.0721(10) 0.217(19) Uiso 1 1 d GD
C364 C 0.5840(7) 0.9037(5) 1.0704(12) 0.30(3) Uiso 1 1 d GD
C365 C 0.5739(8) 0.9100(6) 1.0250(14) 0.27(3) Uiso 1 1 d GD
C366 C 0.5425(8) 0.8984(5) 0.9813(12) 0.75(10) Uiso 1 1 d GD
C371 C 0.3594(5) 1.0038(3) 0.7925(8) 0.068(6) Uiso 1 1 d G
C372 C 0.3899(7) 0.9978(4) 0.8418(8) 0.27(2) Uiso 1 1 d G
C373 C 0.4183(6) 1.0168(7) 0.8705(6) 0.46(5) Uiso 1 1 d G
C374 C 0.4161(6) 1.0416(5) 0.8500(11) 0.186(16) Uiso 1 1 d G
C375 C 0.3856(8) 1.0476(3) 0.8007(11) 0.176(15) Uiso 1 1 d G
C376 C 0.3572(5) 1.0287(4) 0.7719(7) 0.113(9) Uiso 1 1 d G
C381 C 0.4374(7) 0.9441(4) 0.9151(10) 0.34(3) Uiso 1 1 d GD
C382 C 0.4713(8) 0.9548(8) 0.9348(14) 0.60(7) Uiso 1 1 d GD
C383 C 0.4924(10) 0.9694(9) 0.9792(15) 0.50(6) Uiso 1 1 d GD
C384 C 0.4797(12) 0.9731(6) 1.0040(12) 0.67(9) Uiso 1 1 d GD
C385 C 0.4458(13) 0.9624(9) 0.9843(14) 0.48(5) Uiso 1 1 d GD
C386 C 0.4247(10) 0.9479(8) 0.9398(13) 0.46(5) Uiso 1 1 d GD
Ru2 Ru -0.0284(4) 0.8879(3) 0.2415(6) 0.295(9) Uiso 0.443(9) 1 d P
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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C121 S1 Cd31 112.6(8) . .
C121 S1 Cd7 107.7(9) . .
Cd31 S1 Cd7 107.64(17) . .
C271 S2 Cd32 98.5(6) . .
C271 S2 Cd29 111.5(6) . .
Cd32 S2 Cd29 109.42(18) . .
C291 S3 Cd23 110.5(10) . .
C291 S3 Cd13 110.9(7) . .
Cd23 S3 Cd13 108.13(16) . .
C201 S4 Cd20 115.2(5) . .
C201 S4 Cd25 112.6(6) . .
Cd20 S4 Cd25 115.29(18) . .
C191 S5 Cd31 104.3(10) . .
C191 S5 Cd21 99.9(7) . .
Cd31 S5 Cd21 103.70(16) . .
C81 S6 Cd14 105.0(5) . .
C81 S6 Cd8 106.6(5) . .
Cd14 S6 Cd8 105.82(17) . .
C241 S7 Cd26 110.5(5) . .
C241 S7 Cd19 113.1(6) . .
Cd26 S7 Cd19 109.89(15) . .
C261 S8 Cd32 107.9(4) . .
C261 S8 Cd28 102.3(4) . .
Cd32 S8 Cd28 108.17(18) . .
C61 S9 Cd16 114.1(12) . .
C61 S9 Cd30 115.7(9) . .
Cd16 S9 Cd30 109.93(16) . .
C71 S10 Cd16 96.5(7) . .
C71 S10 Cd9 108.0(11) . .
Cd16 S10 Cd9 105.37(17) . .
C231 S11 Cd22 104.1(5) . .
C231 S11 Cd26 110.0(5) . .
Cd22 S11 Cd26 104.79(15) . .
C251 S12 Cd28 105.2(5) . .
C251 S12 Cd19 105.3(5) . .
Cd28 S12 Cd19 105.69(15) . .
C101 S13 Cd32 111.8(9) . .
C101 S13 Cd25 97.3(9) . 6_575
Cd32 S13 Cd25 127.86(19) . 6_575
C151 S14 Cd26 102.3(5) . .
C151 S14 Cd30 103.2(5) . .
Cd26 S14 Cd30 103.43(15) . .
C351 S15 Cd22 109.5(5) . 8_465
C351 S15 Cd24 105.7(4) . .
Cd22 S15 Cd24 128.65(17) 8_465 .
C131 S16 Cd20 117.3(4) . .
C131 S16 Cd12 107.3(4) . .
Cd20 S16 Cd12 104.25(15) . .
Cd21 S17 Cd8 104.12(15) . .
Cd21 S17 Cd7 105.77(16) . .
Cd8 S17 Cd7 106.03(15) . .
C11 S18 Cd24 100.8(6) . .
C11 S18 Cd16 103.3(7) . .
Cd24 S18 Cd16 106.95(17) . .
C221 S19 Cd15 99.3(4) . .
C221 S19 Cd11 109.0(4) . .
Cd15 S19 Cd11 104.59(15) . .
Cd30 S20 Cd9 103.28(15) . .
Cd30 S20 Cd19 105.17(17) . .
Cd9 S20 Cd19 106.82(16) . .
C361 S21 Cd17 117.1(5) . .
C361 S21 Cd22 110.0(5) . .
Cd17 S21 Cd22 108.05(17) . .
C111 S22 Cd27 121.9(8) . .
C111 S22 Cd21 109.9(7) . .
Cd27 S22 Cd21 111.27(17) . .
C161 S23 Cd28 105.8(12) . .
C161 S23 Cd9 108.3(12) . .
Cd28 S23 Cd9 106.52(19) . .
C91 S24 Cd25 110.9(14) . .
C91 S24 Cd31 108.4(10) . .
Cd25 S24 Cd31 104.73(16) . .
C381 S25 Cd17 92.4(5) . .
C381 S25 Cd18 102.6(7) . .
Cd17 S25 Cd18 105.91(18) . .
C18A S26 C181 91(2) . .
C18A S26 Cd32 118.5(9) . .
C181 S26 Cd32 118.3(14) . .
C18A S26 Cd27 110.6(10) . .
C181 S26 Cd27 108.5(16) . .
Cd32 S26 Cd27 109.01(18) . .
C281 S27 Cd29 103.0(7) . .
C281 S27 Cd13 106.9(9) . .
Cd29 S27 Cd13 105.64(17) . .
C171 S28 Cd27 99.4(6) . .
C171 S28 Cd8 106.3(7) . .
Cd27 S28 Cd8 108.04(19) . .
Cd2 S33 Cd1 104.96(14) . .
Cd2 S33 Cd5 111.07(13) . .
Cd1 S33 Cd5 105.33(13) . .
Cd2 S33 Cd11 105.02(12) . .
Cd1 S33 Cd11 110.41(13) . .
Cd5 S33 Cd11 119.26(15) . .
Cd14 S34 Cd16 108.46(14) . .
Cd14 S34 Cd4 111.02(14) . .
Cd16 S34 Cd4 108.23(13) . .
Cd14 S34 Cd10 113.18(13) . .
Cd16 S34 Cd10 108.20(14) . .
Cd4 S34 Cd10 107.60(14) . .
Cd2 S35 Cd3 108.09(13) . .
Cd2 S35 Cd21 110.89(14) . .
Cd3 S35 Cd21 106.01(15) . .
Cd2 S35 Cd13 107.11(15) . .
Cd3 S35 Cd13 112.32(14) . .
Cd21 S35 Cd13 112.40(14) . .
C31 S36 Cd24 98.4(5) . .
C31 S36 Cd10 109.8(4) . .
Cd24 S36 Cd10 107.71(15) . .
Cd1 S37 Cd4 104.45(13) . .
Cd1 S37 Cd30 111.86(14) . .
Cd4 S37 Cd30 106.36(14) . .
Cd1 S37 Cd6 107.09(14) . .
Cd4 S37 Cd6 112.30(14) . .
Cd30 S37 Cd6 114.39(13) . .
Cd3 S38 Cd1 105.05(13) . .
Cd3 S38 Cd18 105.11(13) . .
Cd1 S38 Cd18 112.35(15) . .
Cd3 S38 Cd19 110.58(15) . .
Cd1 S38 Cd19 106.09(13) . .
Cd18 S38 Cd19 117.09(14) . .
Cd4 S39 Cd2 104.20(13) . .
Cd4 S39 Cd7 110.60(15) . .
Cd2 S39 Cd7 103.60(13) . .
Cd4 S39 Cd12 106.40(13) . .
Cd2 S39 Cd12 112.97(14) . .
Cd7 S39 Cd12 118.25(14) . .
Cd3 S40 Cd4 106.57(15) . .
Cd3 S40 Cd8 111.05(14) . .
Cd4 S40 Cd8 106.19(14) . .
Cd3 S40 Cd9 104.67(14) . .
Cd4 S40 Cd9 112.19(14) . .
Cd8 S40 Cd9 115.88(15) . .
Cd15 S41 Cd17 110.68(15) . .
Cd15 S41 Cd26 108.45(13) . .
Cd17 S41 Cd26 110.00(14) . .
Cd15 S41 Cd1 110.77(13) . .
Cd17 S41 Cd1 108.19(13) . .
Cd26 S41 Cd1 108.73(14) . .
Cd27 S42 Cd28 108.90(17) . .
Cd27 S42 Cd29 105.15(15) . .
Cd28 S42 Cd29 114.83(15) . .
Cd27 S42 Cd3 108.69(14) . .
Cd28 S42 Cd3 109.33(15) . .
Cd29 S42 Cd3 109.72(17) . .
Cd20 S43 Cd23 113.01(15) . .
Cd20 S43 Cd31 107.66(14) . .
Cd23 S43 Cd31 108.95(13) . .
Cd20 S43 Cd2 106.73(13) . .
Cd23 S43 Cd2 109.21(14) . .
Cd31 S43 Cd2 111.30(15) . .
C321 S44 Cd5 105.1(7) . .
C321 S44 Cd17 113.8(6) . .
Cd5 S44 Cd17 109.73(16) . .
Cd6 S45 Cd11 104.79(13) . .
Cd6 S45 Cd12 106.57(15) . .
Cd11 S45 Cd12 98.79(13) . .
C51 S46 Cd10 98.5(4) . .
C51 S46 Cd6 109.1(4) . .
Cd10 S46 Cd6 104.82(14) . .
C311 S47 Cd23 98.3(4) . .
C311 S47 Cd5 113.0(5) . .
Cd23 S47 Cd5 105.18(15) . .
C21 S48 Cd24 108.3(4) . .
C21 S48 Cd14 101.5(3) . .
Cd24 S48 Cd14 108.01(13) . .
C331 S49 Cd22 101.3(4) . .
C331 S49 Cd15 113.2(4) . .
Cd22 S49 Cd15 108.62(15) . .
C211 S50 Cd11 106.4(4) . .
C211 S50 Cd20 100.8(4) . .
Cd11 S50 Cd20 112.31(15) . .
C41 S51 Cd12 108.1(4) . .
C41 S51 Cd10 108.7(4) . .
Cd12 S51 Cd10 105.49(13) . .
C371 S52 Cd29 108.3(6) . .
C371 S52 Cd18 105.0(7) . .
Cd29 S52 Cd18 109.50(16) . .
C301 S53 Cd25 97.8(4) . .
C301 S53 Cd23 109.6(4) . .
Cd25 S53 Cd23 104.47(15) . .
C342 S54 Cd14 101.8(5) . .
C342 S54 Cd7 109.2(4) . .
Cd14 S54 Cd7 104.70(14) . .
C141 S55 Cd15 109.6(4) . .
C141 S55 Cd6 108.0(3) . .
Cd15 S55 Cd6 108.96(14) . .
Cd5 S56 Cd13 106.17(15) . .
Cd5 S56 Cd18 103.84(15) . .
Cd13 S56 Cd18 102.98(16) . .
S37 Cd1 S33 111.50(12) . .
S37 Cd1 S38 112.19(13) . .
S33 Cd1 S38 112.27(12) . .
S37 Cd1 S41 106.54(12) . .
S33 Cd1 S41 106.76(12) . .
S38 Cd1 S41 107.17(12) . .
S35 Cd2 S33 110.43(12) . .
S35 Cd2 S39 112.98(13) . .
S33 Cd2 S39 110.28(11) . .
S35 Cd2 S43 106.50(13) . .
S33 Cd2 S43 109.08(13) . .
S39 Cd2 S43 107.39(12) . .
S40 Cd3 S38 112.55(12) . .
S40 Cd3 S35 109.30(13) . .
S38 Cd3 S35 109.28(13) . .
S40 Cd3 S42 109.09(13) . .
S38 Cd3 S42 106.82(12) . .
S35 Cd3 S42 109.76(13) . .
S39 Cd4 S37 111.64(13) . .
S39 Cd4 S40 113.36(13) . .
S37 Cd4 S40 110.32(12) . .
S39 Cd4 S34 105.36(12) . .
S37 Cd4 S34 109.40(12) . .
S40 Cd4 S34 106.45(13) . .
S56 Cd5 S33 117.97(13) . .
S56 Cd5 S44 112.31(14) . .
S33 Cd5 S44 104.31(12) . .
S56 Cd5 S47 113.74(14) . .
S33 Cd5 S47 99.07(13) . .
S44 Cd5 S47 108.16(14) . .
S45 Cd6 S37 116.34(12) . .
S45 Cd6 S55 111.14(13) . .
S37 Cd6 S55 105.12(12) . .
S45 Cd6 S46 112.50(13) . .
S37 Cd6 S46 100.07(13) . .
S55 Cd6 S46 111.02(13) . .
S17 Cd7 S39 117.19(13) . .
S17 Cd7 S54 111.85(14) . .
S39 Cd7 S54 102.45(12) . .
S17 Cd7 S1 115.74(15) . .
S39 Cd7 S1 100.07(14) . .
S54 Cd7 S1 108.10(14) . .
S17 Cd8 S40 116.09(14) . .
S17 Cd8 S28 114.05(17) . .
S40 Cd8 S28 101.55(15) . .
S17 Cd8 S6 111.49(15) . .
S40 Cd8 S6 107.69(15) . .
S28 Cd8 S6 104.93(16) . .
S20 Cd9 S40 116.29(14) . .
S20 Cd9 S10 116.99(16) . .
S40 Cd9 S10 99.37(15) . .
S20 Cd9 S23 112.00(16) . .
S40 Cd9 S23 106.27(17) . .
S10 Cd9 S23 104.39(16) . .
S46 Cd10 S34 115.57(13) . .
S46 Cd10 S36 111.51(13) . .
S34 Cd10 S36 108.89(13) . .
S46 Cd10 S51 120.04(14) . .
S34 Cd10 S51 97.55(12) . .
S36 Cd10 S51 101.59(13) . .
S45 Cd11 S33 121.01(13) . .
S45 Cd11 S50 111.62(13) . .
S33 Cd11 S50 104.04(12) . .
S45 Cd11 S19 113.09(13) . .
S33 Cd11 S19 99.28(12) . .
S50 Cd11 S19 106.21(13) . .
S45 Cd12 S51 112.82(12) . .
S45 Cd12 S39 117.61(12) . .
S51 Cd12 S39 103.85(12) . .
S45 Cd12 S16 102.06(13) . .
S51 Cd12 S16 107.83(13) . .
S39 Cd12 S16 112.57(13) . .
S56 Cd13 S35 115.40(13) . .
S56 Cd13 S3 114.51(16) . .
S35 Cd13 S3 101.83(15) . .
S56 Cd13 S27 113.81(14) . .
S35 Cd13 S27 103.91(14) . .
S3 Cd13 S27 106.03(16) . .
S34 Cd14 S54 113.98(13) . .
S34 Cd14 S6 100.51(15) . .
S54 Cd14 S6 116.59(15) . .
S34 Cd14 S48 108.72(12) . .
S54 Cd14 S48 110.83(13) . .
S6 Cd14 S48 105.35(14) . .
S41 Cd15 S19 116.75(13) . .
S41 Cd15 S49 107.46(12) . .
S19 Cd15 S49 111.70(13) . .
S41 Cd15 S55 93.28(13) . .
S19 Cd15 S55 116.94(13) . .
S49 Cd15 S55 109.07(12) . .
S10 Cd16 S34 115.24(15) . .
S10 Cd16 S9 116.76(16) . .
S34 Cd16 S9 96.51(14) . .
S10 Cd16 S18 112.69(16) . .
S34 Cd16 S18 110.49(13) . .
S9 Cd16 S18 103.58(15) . .
S25 Cd17 S21 102.95(18) . .
S25 Cd17 S41 123.34(19) . .
S21 Cd17 S41 106.93(14) . .
S25 Cd17 S44 110.9(2) . .
S21 Cd17 S44 120.09(19) . .
S41 Cd17 S44 93.89(13) . .
S56 Cd18 S38 117.51(13) . .
S56 Cd18 S25 111.3(2) . .
S38 Cd18 S25 102.7(2) . .
S56 Cd18 S52 114.30(15) . .
S38 Cd18 S52 104.03(14) . .
S25 Cd18 S52 105.74(16) . .
S20 Cd19 S38 115.78(13) . .
S20 Cd19 S12 111.16(16) . .
S38 Cd19 S12 103.05(14) . .
S20 Cd19 S7 115.38(15) . .
S38 Cd19 S7 99.59(14) . .
S12 Cd19 S7 110.75(14) . .
S16 Cd20 S43 135.83(14) . .
S16 Cd20 S4 114.12(15) . .
S43 Cd20 S4 99.94(14) . .
S16 Cd20 S50 90.23(12) . .
S43 Cd20 S50 96.37(12) . .
S4 Cd20 S50 120.14(18) . .
S17 Cd21 S35 115.81(13) . .
S17 Cd21 S5 108.58(16) . .
S35 Cd21 S5 109.11(15) . .
S17 Cd21 S22 116.89(17) . .
S35 Cd21 S22 100.08(14) . .
S5 Cd21 S22 105.62(16) . .
S21 Cd22 S49 116.56(17) . .
S21 Cd22 S11 105.16(19) . .
S49 Cd22 S11 109.50(14) . .
S21 Cd22 S15 104.23(14) . 8_566
S49 Cd22 S15 108.43(13) . 8_566
S11 Cd22 S15 112.99(15) . 8_566
S47 Cd23 S43 114.80(13) . .
S47 Cd23 S53 108.40(14) . .
S43 Cd23 S53 112.38(13) . .
S47 Cd23 S3 122.23(16) . .
S43 Cd23 S3 90.93(15) . .
S53 Cd23 S3 107.14(15) . .
S18 Cd24 S48 112.33(14) . .
S18 Cd24 S36 110.54(15) . .
S48 Cd24 S36 109.67(14) . .
S18 Cd24 S15 104.89(14) . .
S48 Cd24 S15 118.34(12) . .
S36 Cd24 S15 100.33(14) . .
S53 Cd25 S4 117.85(15) . .
S53 Cd25 S24 113.18(18) . .
S4 Cd25 S24 98.2(2) . .
S53 Cd25 S13 106.45(15) . 6_576
S4 Cd25 S13 106.44(16) . 6_576
S24 Cd25 S13 114.74(17) . 6_576
S14 Cd26 S41 123.17(13) . .
S14 Cd26 S7 116.41(16) . .
S41 Cd26 S7 88.96(14) . .
S14 Cd26 S11 107.45(14) . .
S41 Cd26 S11 111.00(13) . .
S7 Cd26 S11 108.37(14) . .
S28 Cd27 S42 115.75(16) . .
S28 Cd27 S26 106.60(17) . .
S42 Cd27 S26 109.25(15) . .
S28 Cd27 S22 115.66(18) . .
S42 Cd27 S22 92.49(16) . .
S26 Cd27 S22 116.82(18) . .
S12 Cd28 S23 118.92(18) . .
S12 Cd28 S42 113.71(15) . .
S23 Cd28 S42 97.82(18) . .
S12 Cd28 S8 109.55(14) . .
S23 Cd28 S8 106.13(17) . .
S42 Cd28 S8 109.93(15) . .
S27 Cd29 S42 118.99(14) . .
S27 Cd29 S52 114.23(16) . .
S42 Cd29 S52 93.18(14) . .
S27 Cd29 S2 114.25(17) . .
S42 Cd29 S2 108.18(16) . .
S52 Cd29 S2 105.45(15) . .
S20 Cd30 S37 117.28(14) . .
S20 Cd30 S9 115.28(16) . .
S37 Cd30 S9 101.63(14) . .
S20 Cd30 S14 111.80(15) . .
S37 Cd30 S14 104.33(14) . .
S9 Cd30 S14 105.11(14) . .
S5 Cd31 S43 121.06(15) . .
S5 Cd31 S24 104.81(18) . .
S43 Cd31 S24 111.79(15) . .
S5 Cd31 S1 118.61(18) . .
S43 Cd31 S1 87.34(13) . .
S24 Cd31 S1 112.94(19) . .
S26 Cd32 S13 107.50(16) . .
S26 Cd32 S8 105.03(17) . .
S13 Cd32 S8 114.51(15) . .
S26 Cd32 S2 111.91(18) . .
S13 Cd32 S2 105.80(17) . .
S8 Cd32 S2 112.13(16) . .
N1 C1N C2N 117.4(18) . .
C3N C2N C1N 120.2(18) . .
C4N C3N C2N 120.7(16) . .
C5N C4N C3N 117.9(18) . .
C5N C4N C12N 122.3(19) . .
C3N C4N C12N 119.8(17) . .
C4N C5N N1 123.7(18) . .
C4N C5N C10N 120.3(16) . .
N1 C5N C10N 115.9(14) . .
N2 C6N C7N 120.9(17) . .
C6N C7N C8N 117.2(19) . .
C9N C8N C7N 120.1(16) . .
C10N C9N C8N 116.6(16) . .
C10N C9N C11N 118.7(17) . .
C8N C9N C11N 124.7(15) . .
C9N C10N N2 125.4(17) . .
C9N C10N C5N 118.1(16) . .
N2 C10N C5N 116.5(14) . .
C12N C11N C9N 122.8(15) . .
C11N C12N C4N 117.8(18) . .
C13N C13N N3 117.4(9) 2_656 .
C13N C13N C14N 120.5(12) 2_656 .
N3 C13N C14N 122.1(16) . .
C18N C14N C13N 119(2) . .
C18N C14N C15N 125.8(19) . .
C13N C14N C15N 114.7(18) . .
C16N C15N C14N 123.2(19) . .
C15N C16N C17N 117(2) . .
N3 C17N C16N 122.9(18) . .
C18N C18N C14N 120.1(12) 2_656 .
N3 Ru1 N3 78.9(8) . 2_656
N3 Ru1 N1 95.6(5) . 2_656
N3 Ru1 N1 89.7(5) 2_656 2_656
N3 Ru1 N1 89.7(5) . .
N3 Ru1 N1 95.6(5) 2_656 .
N1 Ru1 N1 173.2(7) 2_656 .
N3 Ru1 N2 174.5(5) . 2_656
N3 Ru1 N2 97.1(5) 2_656 2_656
N1 Ru1 N2 80.5(5) 2_656 2_656
N1 Ru1 N2 94.5(5) . 2_656
N3 Ru1 N2 97.1(5) . .
N3 Ru1 N2 174.5(5) 2_656 .
N1 Ru1 N2 94.5(5) 2_656 .
N1 Ru1 N2 80.5(5) . .
N2 Ru1 N2 87.1(7) 2_656 .
C1N N1 C5N 120.0(15) . .
C1N N1 Ru1 126.8(12) . .
C5N N1 Ru1 113.1(10) . .
C6N N2 C10N 119.7(14) . .
C6N N2 Ru1 126.4(11) . .
C10N N2 Ru1 113.8(11) . .
C17N N3 C13N 119.7(14) . .
C17N N3 Ru1 127.1(12) . .
C13N N3 Ru1 113.1(11) . .
C12 C11 C16 120.0 . .
C12 C11 S18 116.7(16) . .
C16 C11 S18 123.2(16) . .
C13 C12 C11 120.0 . .
C14 C13 C12 120.0 . .
C15 C14 C13 120.0 . .
C14 C15 C16 120.0 . .
C15 C16 C11 120.0 . .
C22 C21 C26 120.0 . .
C22 C21 S48 118.3(6) . .
C26 C21 S48 121.6(6) . .
C23 C22 C21 120.0 . .
C22 C23 C24 120.0 . .
C23 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C25 C26 C21 120.0 . .
C32 C31 C36 120.0 . .
C32 C31 S36 116.5(8) . .
C36 C31 S36 123.5(8) . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
C35 C36 C31 120.0 . .
C42 C41 C46 120.0 . .
C42 C41 S51 117.3(6) . .
C46 C41 S51 122.7(6) . .
C43 C42 C41 120.0 . .
C42 C43 C44 120.0 . .
C43 C44 C45 120.0 . .
C44 C45 C46 120.0 . .
C45 C46 C41 120.0 . .
C52 C51 C56 120.0 . .
C52 C51 S46 118.8(7) . .
C56 C51 S46 121.2(7) . .
C51 C52 C53 120.0 . .
C52 C53 C54 120.0 . .
C55 C54 C53 120.0 . .
C54 C55 C56 120.0 . .
C55 C56 C51 120.0 . .
C62 C61 C66 120.0 . .
C62 C61 S9 128(3) . .
C66 C61 S9 112(3) . .
C63 C62 C61 120.0 . .
C62 C63 C64 120.0 . .
C65 C64 C63 120.0 . .
C66 C65 C64 120.0 . .
C65 C66 C61 120.0 . .
C72 C71 C76 120.0 . .
C72 C71 S10 116(3) . .
C76 C71 S10 124(3) . .
C73 C72 C71 120.0 . .
C72 C73 C74 120.0 . .
C75 C74 C73 120.0 . .
C74 C75 C76 120.0 . .
C75 C76 C71 120.0 . .
C82 C81 C86 120.0 . .
C82 C81 S6 118.0(10) . .
C86 C81 S6 122.0(10) . .
C81 C82 C83 120.0 . .
C84 C83 C82 120.0 . .
C83 C84 C85 120.0 . .
C84 C85 C86 120.0 . .
C85 C86 C81 120.0 . .
C92 C91 C96 120.0 . .
C92 C91 S24 122(3) . .
C96 C91 S24 117(3) . .
C93 C92 C91 120.0 . .
C92 C93 C94 120.0 . .
C95 C94 C93 120.0 . .
C94 C95 C96 120.0 . .
C95 C96 C91 120.0 . .
C102 C101 C106 120.0 . .
C102 C101 S13 117(3) . .
C106 C101 S13 123(3) . .
C103 C102 C101 120.0 . .
C104 C103 C102 120.0 . .
C103 C104 C105 120.0 . .
C106 C105 C104 120.0 . .
C105 C106 C101 120.0 . .
C112 C111 C116 120.0 . .
C112 C111 S22 121.1(17) . .
C116 C111 S22 118.9(17) . .
C113 C112 C111 120.0 . .
C112 C113 C114 120.0 . .
C115 C114 C113 120.0 . .
C114 C115 C116 120.0 . .
C115 C116 C111 120.0 . .
C122 C121 C126 120.0 . .
C122 C121 S1 127(2) . .
C126 C121 S1 113(2) . .
C123 C122 C121 120.0 . .
C124 C123 C122 120.0 . .
C123 C124 C125 120.0 . .
C126 C125 C124 120.0 . .
C125 C126 C121 120.0 . .
C132 C131 C136 120.0 . .
C132 C131 S16 122.5(7) . .
C136 C131 S16 117.3(7) . .
C131 C132 C133 120.0 . .
C134 C133 C132 120.0 . .
C133 C134 C135 120.0 . .
C136 C135 C134 120.0 . .
C135 C136 C131 120.0 . .
C142 C141 C146 120.0 . .
C142 C141 S55 120.9(6) . .
C146 C141 S55 119.1(6) . .
C143 C142 C141 120.0 . .
C142 C143 C144 120.0 . .
C143 C144 C145 120.0 . .
C146 C145 C144 120.0 . .
C145 C146 C141 120.0 . .
C152 C151 C156 120.0 . .
C152 C151 S14 124.5(12) . .
C156 C151 S14 115.5(12) . .
C151 C152 C153 120.0 . .
C154 C153 C152 120.0 . .
C155 C154 C153 120.0 . .
C156 C155 C154 120.0 . .
C155 C156 C151 120.0 . .
C162 C161 C166 120.0 . .
C162 C161 S23 115(3) . .
C166 C161 S23 123(3) . .
C161 C162 C163 120.0 . .
C162 C163 C164 120.0 . .
C165 C164 C163 120.0 . .
C164 C165 C166 120.0 . .
C165 C166 C161 120.0 . .
C172 C171 C176 120.0 . .
C172 C171 S28 119.0(16) . .
C176 C171 S28 121.0(16) . .
C171 C172 C173 120.0 . .
C172 C173 C174 120.0 . .
C173 C174 C175 120.0 . .
C174 C175 C176 120.0 . .
C175 C176 C171 120.0 . .
C182 C181 C186 120.0 . .
C182 C181 S26 124(4) . .
C186 C181 S26 113(4) . .
C183 C182 C181 120.0 . .
C184 C183 C182 120.0 . .
C183 C184 C185 120.0 . .
C184 C185 C186 120.0 . .
C185 C186 C181 120.0 . .
C18B C18A C18F 120.0 . .
C18B C18A S26 118.3(15) . .
C18F C18A S26 121.7(15) . .
C18A C18B C18C 120.0 . .
C18D C18C C18B 120.0 . .
C18E C18D C18C 120.0 . .
C18D C18E C18F 120.0 . .
C18E C18F C18A 120.0 . .
C192 C191 C196 120.0 . .
C192 C191 S5 115(2) . .
C196 C191 S5 124(2) . .
C193 C192 C191 120.0 . .
C192 C193 C194 120.0 . .
C195 C194 C193 120.0 . .
C196 C195 C194 120.0 . .
C195 C196 C191 120.0 . .
C202 C201 C206 120.0 . .
C202 C201 S4 119.0(11) . .
C206 C201 S4 121.0(11) . .
C203 C202 C201 120.0 . .
C204 C203 C202 120.0 . .
C203 C204 C205 120.0 . .
C206 C205 C204 120.0 . .
C205 C206 C201 120.0 . .
C212 C211 C216 120.0 . .
C212 C211 S50 117.1(7) . .
C216 C211 S50 122.8(7) . .
C213 C212 C211 120.0 . .
C212 C213 C214 120.0 . .
C215 C214 C213 120.0 . .
C214 C215 C216 120.0 . .
C215 C216 C211 120.0 . .
C222 C221 C226 120.0 . .
C222 C221 S19 117.9(7) . .
C226 C221 S19 122.1(7) . .
C221 C222 C223 120.0 . .
C224 C223 C222 120.0 . .
C225 C224 C223 120.0 . .
C226 C225 C224 120.0 . .
C225 C226 C221 120.0 . .
C232 C231 C236 120.0 . .
C232 C231 S11 121.9(10) . .
C236 C231 S11 118.0(10) . .
C233 C232 C231 120.0 . .
C232 C233 C234 120.0 . .
C235 C234 C233 120.0 . .
C236 C235 C234 120.0 . .
C235 C236 C231 120.0 . .
C242 C241 C246 120.0 . .
C242 C241 S7 117.4(13) . .
C246 C241 S7 122.5(13) . .
C243 C242 C241 120.0 . .
C242 C243 C244 120.0 . .
C245 C244 C243 120.0 . .
C244 C245 C246 120.0 . .
C245 C246 C241 120.0 . .
C252 C251 C256 120.0 . .
C252 C251 S12 123.7(10) . .
C256 C251 S12 116.1(10) . .
C251 C252 C253 120.0 . .
C254 C253 C252 120.0 . .
C253 C254 C255 120.0 . .
C254 C255 C256 120.0 . .
C255 C256 C251 120.0 . .
C262 C261 C266 120.0 . .
C262 C261 S8 118.7(8) . .
C266 C261 S8 121.3(8) . .
C261 C262 C263 120.0 . .
C264 C263 C262 120.0 . .
C265 C264 C263 120.0 . .
C264 C265 C266 120.0 . .
C265 C266 C261 120.0 . .
C272 C271 C276 120.0 . .
C272 C271 S2 116.9(10) . .
C276 C271 S2 123.1(10) . .
C271 C272 C273 120.0 . .
C274 C273 C272 120.0 . .
C273 C274 C275 120.0 . .
C274 C275 C276 120.0 . .
C275 C276 C271 120.0 . .
C282 C281 C286 120.0 . .
C282 C281 S27 116(2) . .
C286 C281 S27 123(2) . .
C281 C282 C283 120.0 . .
C284 C283 C282 120.0 . .
C283 C284 C285 120.00(5) . .
C284 C285 C286 120.0 . .
C285 C286 C281 120.0 . .
C292 C291 C296 120.0 . .
C292 C291 S3 110(2) . .
C296 C291 S3 130(2) . .
C293 C292 C291 120.0 . .
C292 C293 C294 120.0 . .
C295 C294 C293 120.00(6) . .
C296 C295 C294 120.0 . .
C295 C296 C291 120.0 . .
C302 C301 C306 120.0 . .
C302 C301 S53 116.6(8) . .
C306 C301 S53 123.4(8) . .
C301 C302 C303 120.0 . .
C304 C303 C302 120.0 . .
C303 C304 C305 120.0 . .
C306 C305 C304 120.0 . .
C305 C306 C301 120.0 . .
C312 C311 C316 120.0 . .
C312 C311 S47 120.2(9) . .
C316 C311 S47 119.5(9) . .
C313 C312 C311 120.0 . .
C312 C313 C314 120.0 . .
C315 C314 C313 120.0 . .
C314 C315 C316 120.0 . .
C315 C316 C311 120.0 . .
C322 C321 C326 120.0 . .
C322 C321 S44 124.7(15) . .
C326 C321 S44 114.7(15) . .
C321 C322 C323 120.0 . .
C324 C323 C322 120.0 . .
C323 C324 C325 120.0 . .
C326 C325 C324 120.0 . .
C325 C326 C321 120.0 . .
C332 C331 C336 120.0 . .
C332 C331 S49 122.2(6) . .
C336 C331 S49 117.8(6) . .
C333 C332 C331 120.0 . .
C334 C333 C332 120.0 . .
C333 C334 C335 120.0 . .
C336 C335 C334 120.0 . .
C335 C336 C331 120.0 . .
C342 C341 C346 120.0 . .
C343 C342 C341 120.0 . .
C343 C342 S54 117.8(7) . .
C341 C342 S54 122.2(7) . .
C342 C343 C344 120.0 . .
C345 C344 C343 120.0 . .
C346 C345 C344 120.0 . .
C345 C346 C341 120.0 . .
C352 C351 C356 120.0 . .
C352 C351 S15 117.9(10) . .
C356 C351 S15 122.1(10) . .
C351 C352 C353 120.0 . .
C354 C353 C352 120.0 . .
C353 C354 C355 120.0 . .
C354 C355 C356 120.0 . .
C355 C356 C351 120.0 . .
C362 C361 C366 120.0 . .
C362 C361 S21 119.7(7) . .
C366 C361 S21 120.3(7) . .
C361 C362 C363 120.0 . .
C364 C363 C362 120.0 . .
C363 C364 C365 120.0 . .
C366 C365 C364 120.0 . .
C365 C366 C361 120.0 . .
C372 C371 C376 120.0 . .
C372 C371 S52 119.5(15) . .
C376 C371 S52 120.0(15) . .
C373 C372 C371 120.0 . .
C372 C373 C374 120.0 . .
C375 C374 C373 120.0 . .
C376 C375 C374 120.0 . .
C375 C376 C371 120.0 . .
C382 C381 C386 120.0 . .
C382 C381 S25 120.5(7) . .
C386 C381 S25 119.5(7) . .
C381 C382 C383 120.0 . .
C382 C383 C384 120.00(6) . .
C385 C384 C383 120.0 . .
C384 C385 C386 120.0 . .
C385 C386 C381 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C121 1.766(16) .
S1 Cd31 2.557(4) .
S1 Cd7 2.600(5) .
S2 C271 1.778(11) .
S2 Cd32 2.550(6) .
S2 Cd29 2.568(5) .
S3 C291 1.777(18) .
S3 Cd23 2.543(5) .
S3 Cd13 2.570(5) .
S4 C201 1.699(13) .
S4 Cd20 2.514(5) .
S4 Cd25 2.519(5) .
S5 C191 1.783(19) .
S5 Cd31 2.496(5) .
S5 Cd21 2.554(5) .
S6 C81 1.848(12) .
S6 Cd14 2.536(5) .
S6 Cd8 2.572(4) .
S7 C241 1.751(13) .
S7 Cd26 2.555(4) .
S7 Cd19 2.584(4) .
S8 C261 1.797(9) .
S8 Cd32 2.536(5) .
S8 Cd28 2.550(4) .
S9 C61 1.68(2) .
S9 Cd16 2.529(4) .
S9 Cd30 2.562(4) .
S10 C71 1.79(2) .
S10 Cd16 2.512(5) .
S10 Cd9 2.564(4) .
S11 C231 1.806(11) .
S11 Cd22 2.527(5) .
S11 Cd26 2.557(4) .
S12 C251 1.812(12) .
S12 Cd28 2.508(4) .
S12 Cd19 2.550(4) .
S13 C101 1.732(19) .
S13 Cd32 2.530(4) .
S13 Cd25 2.535(5) 6_575
S14 C151 1.792(13) .
S14 Cd26 2.514(4) .
S14 Cd30 2.564(4) .
S15 C351 1.795(11) .
S15 Cd22 2.536(4) 8_465
S15 Cd24 2.555(4) .
S16 C131 1.758(9) .
S16 Cd20 2.507(4) .
S16 Cd12 2.571(4) .
S17 Cd21 2.463(4) .
S17 Cd8 2.470(5) .
S17 Cd7 2.476(4) .
S18 C11 1.744(16) .
S18 Cd24 2.518(4) .
S18 Cd16 2.530(4) .
S19 C221 1.779(8) .
S19 Cd15 2.523(4) .
S19 Cd11 2.577(4) .
S20 Cd30 2.469(4) .
S20 Cd9 2.474(4) .
S20 Cd19 2.486(4) .
S21 C361 1.82(3) .
S21 Cd17 2.502(4) .
S21 Cd22 2.519(5) .
S22 C111 1.764(14) .
S22 Cd27 2.541(6) .
S22 Cd21 2.562(5) .
S23 C161 1.74(2) .
S23 Cd28 2.532(5) .
S23 Cd9 2.576(5) .
S24 C91 1.704(19) .
S24 Cd25 2.526(6) .
S24 Cd31 2.542(5) .
S25 C381 1.89(3) .
S25 Cd17 2.486(5) .
S25 Cd18 2.549(5) .
S26 C18A 1.657(18) .
S26 C181 1.66(4) .
S26 Cd32 2.511(5) .
S26 Cd27 2.523(5) .
S27 C281 1.819(19) .
S27 Cd29 2.522(6) .
S27 Cd13 2.579(4) .
S28 C171 1.760(14) .
S28 Cd27 2.502(5) .
S28 Cd8 2.564(5) .
S33 Cd2 2.512(3) .
S33 Cd1 2.521(4) .
S33 Cd5 2.543(3) .
S33 Cd11 2.547(4) .
S34 Cd14 2.517(4) .
S34 Cd16 2.523(4) .
S34 Cd4 2.528(4) .
S34 Cd10 2.533(4) .
S35 Cd2 2.510(4) .
S35 Cd3 2.524(4) .
S35 Cd21 2.525(4) .
S35 Cd13 2.536(4) .
S36 C31 1.757(10) .
S36 Cd24 2.547(4) .
S36 Cd10 2.548(4) .
S37 Cd1 2.519(4) .
S37 Cd4 2.521(4) .
S37 Cd30 2.532(4) .
S37 Cd6 2.550(4) .
S38 Cd3 2.516(4) .
S38 Cd1 2.522(4) .
S38 Cd18 2.545(4) .
S38 Cd19 2.548(4) .
S39 Cd4 2.514(4) .
S39 Cd2 2.518(4) .
S39 Cd7 2.555(3) .
S39 Cd12 2.562(4) .
S40 Cd3 2.512(4) .
S40 Cd4 2.523(4) .
S40 Cd8 2.543(4) .
S40 Cd9 2.547(4) .
S41 Cd15 2.517(4) .
S41 Cd17 2.526(4) .
S41 Cd26 2.529(4) .
S41 Cd1 2.534(3) .
S42 Cd27 2.521(4) .
S42 Cd28 2.532(5) .
S42 Cd29 2.534(4) .
S42 Cd3 2.537(4) .
S43 Cd20 2.510(4) .
S43 Cd23 2.526(4) .
S43 Cd31 2.530(4) .
S43 Cd2 2.536(4) .
S44 C321 1.744(16) .
S44 Cd5 2.561(4) .
S44 Cd17 2.570(5) .
S45 Cd6 2.470(4) .
S45 Cd11 2.470(4) .
S45 Cd12 2.484(4) .
S46 C51 1.781(9) .
S46 Cd10 2.507(4) .
S46 Cd6 2.590(4) .
S47 C311 1.732(11) .
S47 Cd23 2.510(4) .
S47 Cd5 2.580(4) .
S48 C21 1.790(8) .
S48 Cd24 2.527(4) .
S48 Cd14 2.560(4) .
S49 C331 1.766(8) .
S49 Cd22 2.520(4) .
S49 Cd15 2.552(4) .
S50 C211 1.788(9) .
S50 Cd11 2.568(4) .
S50 Cd20 2.610(4) .
S51 C41 1.786(8) .
S51 Cd12 2.551(4) .
S51 Cd10 2.558(4) .
S52 C371 1.766(15) .
S52 Cd29 2.557(4) .
S52 Cd18 2.561(4) .
S53 C301 1.773(9) .
S53 Cd25 2.511(4) .
S53 Cd23 2.538(4) .
S54 C342 1.792(9) .
S54 Cd14 2.520(4) .
S54 Cd7 2.564(4) .
S55 C141 1.793(8) .
S55 Cd15 2.578(4) .
S55 Cd6 2.582(4) .
S56 Cd5 2.473(4) .
S56 Cd13 2.473(4) .
S56 Cd18 2.487(5) .
Cd22 S15 2.536(4) 8_566
Cd25 S13 2.535(5) 6_576
C1N N1 1.39(2) .
C1N C2N 1.45(3) .
C2N C3N 1.45(3) .
C3N C4N 1.39(3) .
C4N C5N 1.38(2) .
C4N C12N 1.41(2) .
C5N N1 1.421(19) .
C5N C10N 1.44(2) .
C6N N2 1.34(2) .
C6N C7N 1.43(2) .
C7N C8N 1.44(3) .
C8N C9N 1.42(3) .
C9N C10N 1.35(2) .
C9N C11N 1.51(2) .
C10N N2 1.36(2) .
C11N C12N 1.30(2) .
C13N C13N 1.29(3) 2_656
C13N N3 1.37(2) .
C13N C14N 1.47(2) .
C14N C18N 1.43(3) .
C14N C15N 1.47(3) .
C15N C16N 1.33(3) .
C16N C17N 1.47(3) .
C17N N3 1.35(2) .
C18N C18N 1.35(4) 2_656
Ru1 N3 2.011(12) .
Ru1 N3 2.011(12) 2_656
Ru1 N1 2.049(13) 2_656
Ru1 N1 2.049(13) .
Ru1 N2 2.085(13) 2_656
Ru1 N2 2.085(13) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
C81 C82 1.3900 .
C81 C86 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C84 C85 1.3900 .
C85 C86 1.3900 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C93 C94 1.3900 .
C94 C95 1.3900 .
C95 C96 1.3900 .
C101 C102 1.3900 .
C101 C106 1.3900 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C111 C112 1.3900 .
C111 C116 1.3900 .
C112 C113 1.3900 .
C113 C114 1.3900 .
C114 C115 1.3900 .
C115 C116 1.3900 .
C121 C122 1.3900 .
C121 C126 1.3900 .
C122 C123 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C125 C126 1.3900 .
C131 C132 1.3900 .
C131 C136 1.3900 .
C132 C133 1.3900 .
C133 C134 1.3900 .
C134 C135 1.3900 .
C135 C136 1.3900 .
C141 C142 1.3900 .
C141 C146 1.3900 .
C142 C143 1.3900 .
C143 C144 1.3900 .
C144 C145 1.3900 .
C145 C146 1.3900 .
C151 C152 1.3900 .
C151 C156 1.3900 .
C152 C153 1.3900 .
C153 C154 1.3900 .
C154 C155 1.3900 .
C155 C156 1.3900 .
C161 C162 1.3900 .
C161 C166 1.3900 .
C162 C163 1.3900 .
C163 C164 1.3900 .
C164 C165 1.3900 .
C165 C166 1.3900 .
C171 C172 1.3900 .
C171 C176 1.3900 .
C172 C173 1.3900 .
C173 C174 1.3900 .
C174 C175 1.3900 .
C175 C176 1.3900 .
C181 C182 1.3900 .
C181 C186 1.3900 .
C182 C183 1.3900 .
C183 C184 1.3900 .
C184 C185 1.3900 .
C185 C186 1.3900 .
C18A C18B 1.3900 .
C18A C18F 1.3900 .
C18B C18C 1.3900 .
C18C C18D 1.3900 .
C18D C18E 1.3900 .
C18E C18F 1.3900 .
C191 C192 1.3900 .
C191 C196 1.3900 .
C192 C193 1.3900 .
C193 C194 1.3900 .
C194 C195 1.3900 .
C195 C196 1.3900 .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
C211 C212 1.3900 .
C211 C216 1.3900 .
C212 C213 1.3900 .
C213 C214 1.3900 .
C214 C215 1.3900 .
C215 C216 1.3900 .
C221 C222 1.3900 .
C221 C226 1.3900 .
C222 C223 1.3900 .
C223 C224 1.3900 .
C224 C225 1.3900 .
C225 C226 1.3900 .
C231 C232 1.3900 .
C231 C236 1.3900 .
C232 C233 1.3900 .
C233 C234 1.3900 .
C234 C235 1.3900 .
C235 C236 1.3900 .
C241 C242 1.3900 .
C241 C246 1.3900 .
C242 C243 1.3900 .
C243 C244 1.3900 .
C244 C245 1.3900 .
C245 C246 1.3900 .
C251 C252 1.3900 .
C251 C256 1.3900 .
C252 C253 1.3900 .
C253 C254 1.3900 .
C254 C255 1.3900 .
C255 C256 1.3900 .
C261 C262 1.3900 .
C261 C266 1.3900 .
C262 C263 1.3900 .
C263 C264 1.3900 .
C264 C265 1.3900 .
C265 C266 1.3900 .
C271 C272 1.3900 .
C271 C276 1.3900 .
C272 C273 1.3900 .
C273 C274 1.3900 .
C274 C275 1.3900 .
C275 C276 1.3900 .
C281 C282 1.3900 .
C281 C286 1.3900 .
C282 C283 1.3900 .
C283 C284 1.3900 .
C284 C285 1.3900 .
C285 C286 1.3900 .
C291 C292 1.3900 .
C291 C296 1.3900 .
C292 C293 1.3900 .
C293 C294 1.3900 .
C294 C295 1.3900 .
C295 C296 1.3900 .
C301 C302 1.3900 .
C301 C306 1.3900 .
C302 C303 1.3900 .
C303 C304 1.3900 .
C304 C305 1.3900 .
C305 C306 1.3900 .
C311 C312 1.3900 .
C311 C316 1.3900 .
C312 C313 1.3900 .
C313 C314 1.3900 .
C314 C315 1.3900 .
C315 C316 1.3900 .
C321 C322 1.3900 .
C321 C326 1.3900 .
C322 C323 1.3900 .
C323 C324 1.3900 .
C324 C325 1.3900 .
C325 C326 1.3900 .
C331 C332 1.3900 .
C331 C336 1.3900 .
C332 C333 1.3900 .
C333 C334 1.3900 .
C334 C335 1.3900 .
C335 C336 1.3900 .
C341 C342 1.3900 .
C341 C346 1.3900 .
C342 C343 1.3900 .
C343 C344 1.3900 .
C344 C345 1.3900 .
C345 C346 1.3900 .
C351 C352 1.3900 .
C351 C356 1.3900 .
C352 C353 1.3900 .
C353 C354 1.3900 .
C354 C355 1.3900 .
C355 C356 1.3900 .
C361 C362 1.3900 .
C361 C366 1.3900 .
C362 C363 1.3900 .
C363 C364 1.3900 .
C364 C365 1.3900 .
C365 C366 1.3900 .
C371 C372 1.3900 .
C371 C376 1.3900 .
C372 C373 1.3900 .
C373 C374 1.3900 .
C374 C375 1.3900 .
C375 C376 1.3900 .
C381 C382 1.3900 .
C381 C386 1.3900 .
C382 C383 1.3900 .
C383 C384 1.3900 .
C384 C385 1.3900 .
C385 C386 1.3900 .
Ru2 Ru2 2.39(2) 2
