#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:02:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179228 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314881.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_4314881
loop_
_publ_author_name
'Lawrence K. Keniley'
'Lipika Ray'
'Kirill Kovnir'
'Logan A. Dellinger'
'Jordan M. Hoyt'
'Michael Shatruk'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
Florida State University
Dittmer Bldg Tallahassee
Florida 32306-4390 
USA
;
_publ_contact_author_email       shatruk@chem.fsu.edu
_publ_contact_author_fax         (850)6454822
_publ_contact_author_name        'Shatruk, Michael'
_publ_contact_author_phone       (850)6448281
_publ_section_title
;
 TTF-Annulated Phenanthroline and Unexpected Oxidative Cleavage of the C=C
 Bond in Its Ruthenium(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1307
_journal_page_last               1309
_journal_paper_doi               10.1021/ic902230f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Ru C38 H26 N6 S6, (C2 H3 N)3.6'
_chemical_formula_sum            'C45.17 H36.75 F12 N9.58 P2 Ru S6'
_chemical_formula_weight         1297.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.074(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   22.57(2)
_cell_length_b                   22.54(2)
_cell_length_c                   32.53(3)
_cell_measurement_temperature    173(2)
_cell_volume                     16538(3)
_computing_cell_refinement       'SMART  (Bruker, 2000)'
_computing_data_collection       'SMART  (Bruker, 2007)'
_computing_data_reduction        'SAINT  (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.1501
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62897
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.8134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7834
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1938
_refine_ls_number_reflns         31363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1073P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2246
_reflns_number_gt                14950
_reflns_number_total             31363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902230f_si_002_2.cif
_cod_data_source_block           strRu1
_cod_original_cell_volume        16539(26)
_cod_database_code               4314881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.76345(3) 0.59146(3) 0.766337(19) 0.03553(17) Uani 1 1 d . . .
Ru2 Ru 0.76858(3) 0.61794(3) 1.103891(19) 0.03459(17) Uani 1 1 d . . .
Ru3 Ru 0.69940(3) 0.14160(3) 0.95958(2) 0.03898(18) Uani 1 1 d . . .
S1 S 0.90801(9) 0.44370(9) 0.92942(6) 0.0380(5) Uani 1 1 d . . .
S2 S 0.88412(9) 0.56341(9) 0.96497(6) 0.0382(5) Uani 1 1 d . . .
S3 S 0.95678(9) 0.39862(10) 1.01984(6) 0.0431(5) Uani 1 1 d . . .
S4 S 0.93575(9) 0.51931(9) 1.05274(6) 0.0398(5) Uani 1 1 d . . .
S5 S 1.00386(11) 0.34805(10) 1.09820(7) 0.0531(6) Uani 1 1 d . . .
S6 S 0.97500(11) 0.49154(11) 1.13765(7) 0.0520(6) Uani 1 1 d . . .
S7 S 0.76340(9) 0.39042(9) 0.95879(6) 0.0383(5) Uani 1 1 d . . .
S8 S 0.70786(9) 0.49186(9) 0.91210(6) 0.0372(5) Uani 1 1 d . . .
S9 S 0.75610(10) 0.30987(9) 0.87561(7) 0.0454(5) Uani 1 1 d . . .
S10 S 0.69287(10) 0.40819(9) 0.83203(7) 0.0465(6) Uani 1 1 d . . .
S11 S 0.77470(11) 0.24097(10) 0.79832(7) 0.0558(6) Uani 1 1 d . . .
S12 S 0.70927(13) 0.35878(12) 0.74922(7) 0.0666(7) Uani 1 1 d . . .
S13 S 0.56943(9) 0.42189(9) 0.93432(6) 0.0383(5) Uani 1 1 d . . .
S14 S 0.61382(9) 0.42451(9) 1.02176(6) 0.0375(5) Uani 1 1 d . . .
S15 S 0.53973(9) 0.56545(9) 0.94095(6) 0.0416(5) Uani 1 1 d . . .
S16 S 0.58188(9) 0.56261(9) 1.02809(6) 0.0396(5) Uani 1 1 d . . .
S17 S 0.50179(10) 0.69158(10) 0.94152(7) 0.0494(6) Uani 1 1 d . . .
S18 S 0.55449(10) 0.68865(9) 1.04476(7) 0.0462(6) Uani 1 1 d . . .
P1 P 0.9374(3) 0.8082(2) 0.83685(17) 0.147(2) Uani 1 1 d . . .
P2 P 0.92039(12) 0.63427(12) 0.59570(9) 0.0639(7) Uani 1 1 d . . .
P3 P 0.51972(12) 0.32059(13) 0.76010(8) 0.0630(7) Uani 1 1 d . . .
P4 P 0.46588(14) 0.09040(13) 0.86929(10) 0.0720(8) Uani 1 1 d . . .
P5 P 0.64634(13) 0.88029(13) 0.95191(9) 0.0679(8) Uani 1 1 d . . .
P6 P 0.86797(17) 0.09619(15) 0.74290(11) 0.0921(11) Uani 1 1 d . . .
F1 F 1.0006(5) 0.7954(6) 0.8541(4) 0.240(7) Uani 1 1 d . . .
F2 F 0.9637(7) 0.8358(9) 0.7994(5) 0.401(15) Uani 1 1 d . . .
F3 F 0.9363(7) 0.7453(6) 0.8166(4) 0.267(8) Uani 1 1 d . . .
F4 F 0.8711(6) 0.8173(6) 0.8174(3) 0.213(6) Uani 1 1 d . . .
F5 F 0.9098(4) 0.7842(4) 0.8755(2) 0.160(4) Uani 1 1 d . . .
F6 F 0.9309(7) 0.8706(5) 0.8519(8) 0.358(13) Uani 1 1 d . . .
F7 F 0.9785(3) 0.6192(4) 0.6214(2) 0.123(3) Uani 1 1 d . . .
F8 F 0.9158(3) 0.6961(3) 0.61909(19) 0.099(2) Uani 1 1 d . . .
F9 F 0.9583(3) 0.6649(3) 0.5621(2) 0.111(2) Uani 1 1 d . . .
F10 F 0.8614(3) 0.6515(3) 0.5693(2) 0.104(2) Uani 1 1 d . . .
F11 F 0.9223(3) 0.5738(3) 0.5709(2) 0.119(3) Uani 1 1 d . . .
F12 F 0.8807(3) 0.6048(3) 0.6287(2) 0.119(3) Uani 1 1 d . . .
F13 F 0.5481(3) 0.3602(3) 0.72580(19) 0.103(2) Uani 1 1 d . . .
F14 F 0.4895(3) 0.2792(4) 0.72582(19) 0.118(3) Uani 1 1 d . . .
F15 F 0.4618(4) 0.3590(4) 0.7594(2) 0.147(3) Uani 1 1 d . . .
F16 F 0.4912(2) 0.2804(3) 0.79494(16) 0.0808(18) Uani 1 1 d . . .
F17 F 0.5495(3) 0.3596(3) 0.7946(2) 0.111(2) Uani 1 1 d . . .
F18 F 0.5760(3) 0.2774(3) 0.7610(2) 0.101(2) Uani 1 1 d . . .
F19 F 0.4295(3) 0.1321(3) 0.83712(18) 0.0868(19) Uani 1 1 d . . .
F20 F 0.4046(3) 0.0648(3) 0.8847(2) 0.106(2) Uani 1 1 d . . .
F21 F 0.4641(3) 0.1414(3) 0.9030(2) 0.119(3) Uani 1 1 d . . .
F22 F 0.5012(3) 0.0473(3) 0.9009(2) 0.108(2) Uani 1 1 d . . .
F23 F 0.5262(3) 0.1160(3) 0.8540(3) 0.118(3) Uani 1 1 d . . .
F24 F 0.4676(3) 0.0403(3) 0.83437(18) 0.093(2) Uani 1 1 d . . .
F25 F 0.6429(3) 0.8953(3) 0.90444(17) 0.0833(18) Uani 1 1 d . . .
F26 F 0.6132(3) 0.9420(3) 0.9606(2) 0.113(2) Uani 1 1 d . . .
F27 F 0.6476(4) 0.8669(4) 0.99933(19) 0.134(3) Uani 1 1 d . . .
F28 F 0.6776(4) 0.8191(3) 0.9426(3) 0.129(3) Uani 1 1 d . . .
F29 F 0.5830(3) 0.8477(3) 0.94666(17) 0.0859(19) Uani 1 1 d . . .
F30 F 0.7082(3) 0.9136(3) 0.9571(2) 0.103(2) Uani 1 1 d . . .
F31 F 0.8880(4) 0.1247(3) 0.7859(2) 0.134(3) Uani 1 1 d . . .
F32 F 0.8327(4) 0.0469(3) 0.7650(2) 0.152(4) Uani 1 1 d . . .
F33 F 0.9249(4) 0.0519(4) 0.7442(3) 0.164(4) Uani 1 1 d . . .
F34 F 0.8499(4) 0.0680(4) 0.7007(2) 0.142(3) Uani 1 1 d . . .
F35 F 0.9113(5) 0.1419(4) 0.7237(3) 0.176(4) Uani 1 1 d . . .
F36 F 0.8140(4) 0.1391(4) 0.7426(3) 0.167(4) Uani 1 1 d . . .
N1 N 0.8385(3) 0.6334(3) 0.7456(2) 0.0452(17) Uani 1 1 d . . .
N2 N 0.7290(3) 0.6708(3) 0.74581(19) 0.0399(16) Uani 1 1 d . . .
N3 N 0.7400(3) 0.5475(3) 0.71304(19) 0.0394(16) Uani 1 1 d . . .
N4 N 0.6829(3) 0.5548(3) 0.78045(19) 0.0348(15) Uani 1 1 d . . .
N5 N 0.8063(3) 0.5186(3) 0.79205(19) 0.0379(16) Uani 1 1 d . . .
N6 N 0.7857(3) 0.6248(3) 0.82367(19) 0.0382(16) Uani 1 1 d . . .
N7 N 0.6827(3) 0.6009(3) 1.12090(19) 0.0403(16) Uani 1 1 d . . .
N8 N 0.7404(3) 0.7035(3) 1.11744(18) 0.0369(16) Uani 1 1 d . . .
N9 N 0.8094(3) 0.6064(3) 1.16104(19) 0.0407(17) Uani 1 1 d . . .
N10 N 0.8548(3) 0.6424(3) 1.0925(2) 0.0367(16) Uani 1 1 d . . .
N11 N 0.7856(2) 0.5323(3) 1.08544(19) 0.0332(15) Uani 1 1 d . . .
N12 N 0.7375(3) 0.6224(3) 1.04339(18) 0.0320(15) Uani 1 1 d . . .
N13 N 0.7786(3) 0.1744(3) 0.9388(2) 0.0433(17) Uani 1 1 d . . .
N14 N 0.7101(3) 0.0890(3) 0.90918(19) 0.0436(17) Uani 1 1 d . . .
N15 N 0.7377(3) 0.0762(3) 0.99646(19) 0.0427(17) Uani 1 1 d . . .
N16 N 0.6250(3) 0.1011(3) 0.98223(19) 0.0409(17) Uani 1 1 d . . .
N17 N 0.6909(3) 0.2065(3) 1.0034(2) 0.0381(16) Uani 1 1 d . . .
N18 N 0.6538(3) 0.2054(3) 0.92530(19) 0.0387(16) Uani 1 1 d . . .
C1 C 0.8935(4) 0.6082(4) 0.7443(2) 0.051(2) Uani 1 1 d . . .
H1 H 0.8988 0.5686 0.7537 0.061 Uiso 1 1 calc R . .
C2 C 0.9420(4) 0.6385(5) 0.7295(3) 0.064(3) Uani 1 1 d . . .
H2 H 0.9801 0.6205 0.7291 0.077 Uiso 1 1 calc R . .
C3 C 0.9330(5) 0.6957(5) 0.7155(3) 0.073(3) Uani 1 1 d . . .
H3 H 0.9648 0.7170 0.7041 0.088 Uiso 1 1 calc R . .
C4 C 0.8779(5) 0.7222(5) 0.7178(3) 0.068(3) Uani 1 1 d . . .
H4 H 0.8722 0.7621 0.7091 0.082 Uiso 1 1 calc R . .
C5 C 0.8303(4) 0.6894(4) 0.7330(2) 0.044(2) Uani 1 1 d . . .
C6 C 0.7702(4) 0.7122(4) 0.7345(2) 0.043(2) Uani 1 1 d . . .
C7 C 0.7544(5) 0.7714(4) 0.7276(3) 0.059(3) Uani 1 1 d . . .
H7 H 0.7836 0.7999 0.7211 0.071 Uiso 1 1 calc R . .
C8 C 0.6961(6) 0.7880(4) 0.7302(3) 0.068(3) Uani 1 1 d . . .
H8 H 0.6850 0.8282 0.7254 0.081 Uiso 1 1 calc R . .
C9 C 0.6538(4) 0.7468(5) 0.7396(3) 0.061(3) Uani 1 1 d . . .
H9 H 0.6133 0.7579 0.7404 0.073 Uiso 1 1 calc R . .
C10 C 0.6714(4) 0.6876(4) 0.7481(3) 0.055(2) Uani 1 1 d . . .
H10 H 0.6426 0.6592 0.7555 0.065 Uiso 1 1 calc R . .
C11 C 0.7730(4) 0.5452(4) 0.6791(3) 0.051(2) Uani 1 1 d . . .
H11 H 0.8079 0.5686 0.6781 0.062 Uiso 1 1 calc R . .
C12 C 0.7573(5) 0.5101(5) 0.6465(3) 0.066(3) Uani 1 1 d . . .
H12 H 0.7819 0.5089 0.6234 0.079 Uiso 1 1 calc R . .
C13 C 0.7058(5) 0.4757(5) 0.6464(3) 0.073(3) Uani 1 1 d . . .
H13 H 0.6949 0.4513 0.6235 0.088 Uiso 1 1 calc R . .
C14 C 0.6715(4) 0.4785(4) 0.6803(3) 0.058(3) Uani 1 1 d . . .
H14 H 0.6361 0.4558 0.6815 0.069 Uiso 1 1 calc R . .
C15 C 0.6891(4) 0.5148(4) 0.7129(2) 0.045(2) Uani 1 1 d . . .
C16 C 0.6559(4) 0.5203(4) 0.7503(3) 0.044(2) Uani 1 1 d . . .
C17 C 0.6013(4) 0.4944(4) 0.7568(3) 0.051(2) Uani 1 1 d . . .
H17 H 0.5831 0.4700 0.7361 0.061 Uiso 1 1 calc R . .
C18 C 0.5734(4) 0.5041(4) 0.7930(3) 0.062(3) Uani 1 1 d . . .
H18 H 0.5359 0.4865 0.7974 0.074 Uiso 1 1 calc R . .
C19 C 0.5992(4) 0.5386(4) 0.8222(3) 0.053(2) Uani 1 1 d . . .
H19 H 0.5798 0.5462 0.8471 0.063 Uiso 1 1 calc R . .
C20 C 0.6553(4) 0.5634(4) 0.8155(2) 0.043(2) Uani 1 1 d . . .
H20 H 0.6740 0.5868 0.8365 0.051 Uiso 1 1 calc R . .
C21 C 0.8185(3) 0.4659(3) 0.7745(2) 0.040(2) Uani 1 1 d . . .
H21 H 0.8074 0.4597 0.7464 0.048 Uiso 1 1 calc R . .
C22 C 0.8478(4) 0.4193(4) 0.7970(3) 0.044(2) Uani 1 1 d . . .
H22 H 0.8550 0.3825 0.7838 0.053 Uiso 1 1 calc R . .
C23 C 0.8654(3) 0.4270(3) 0.8371(2) 0.0375(19) Uani 1 1 d . . .
H23 H 0.8850 0.3961 0.8519 0.045 Uiso 1 1 calc R . .
C24 C 0.8539(3) 0.4818(3) 0.8563(2) 0.0302(17) Uani 1 1 d . . .
C25 C 0.8246(3) 0.5265(3) 0.8324(2) 0.0353(19) Uani 1 1 d . . .
C26 C 0.8132(3) 0.5842(3) 0.8497(2) 0.0333(18) Uani 1 1 d . . .
C27 C 0.8314(3) 0.5974(3) 0.8906(2) 0.0332(18) Uani 1 1 d . . .
C28 C 0.8213(3) 0.6553(3) 0.9047(2) 0.0372(19) Uani 1 1 d . . .
H28 H 0.8333 0.6659 0.9320 0.045 Uiso 1 1 calc R . .
C29 C 0.7940(4) 0.6968(4) 0.8794(3) 0.044(2) Uani 1 1 d . . .
H29 H 0.7875 0.7361 0.8888 0.053 Uiso 1 1 calc R . .
C30 C 0.7761(4) 0.6793(4) 0.8394(3) 0.043(2) Uani 1 1 d . . .
H30 H 0.7560 0.7076 0.8223 0.052 Uiso 1 1 calc R . .
C31 C 0.8708(3) 0.4955(3) 0.8981(2) 0.0317(18) Uani 1 1 d . . .
C32 C 0.8598(3) 0.5508(3) 0.9141(2) 0.0310(18) Uani 1 1 d . . .
C33 C 0.9105(3) 0.4897(3) 0.9730(2) 0.0363(19) Uani 1 1 d . . .
C34 C 0.9318(3) 0.4715(3) 1.0107(2) 0.0348(18) Uani 1 1 d . . .
C35 C 0.9752(3) 0.4098(4) 1.0722(2) 0.040(2) Uani 1 1 d . . .
C36 C 0.9651(3) 0.4651(4) 1.0875(2) 0.042(2) Uani 1 1 d . . .
C37 C 0.9888(6) 0.3692(6) 1.1502(3) 0.097(4) Uani 1 1 d . . .
H37A H 0.9456 0.3655 1.1539 0.116 Uiso 1 1 calc R . .
H37B H 1.0087 0.3403 1.1691 0.116 Uiso 1 1 calc R . .
C38 C 1.0067(5) 0.4278(5) 1.1628(3) 0.077(3) Uani 1 1 d . . .
H38A H 1.0502 0.4303 1.1602 0.092 Uiso 1 1 calc R . .
H38B H 0.9990 0.4315 1.1925 0.092 Uiso 1 1 calc R . .
C39 C 0.6570(4) 0.5469(4) 1.1228(2) 0.047(2) Uani 1 1 d . . .
H39 H 0.6792 0.5130 1.1154 0.056 Uiso 1 1 calc R . .
C40 C 0.5999(4) 0.5392(5) 1.1352(3) 0.058(3) Uani 1 1 d . . .
H40 H 0.5827 0.5008 1.1360 0.069 Uiso 1 1 calc R . .
C41 C 0.5676(4) 0.5897(5) 1.1465(3) 0.060(3) Uani 1 1 d . . .
H41 H 0.5284 0.5854 1.1558 0.072 Uiso 1 1 calc R . .
C42 C 0.5923(4) 0.6443(5) 1.1441(2) 0.052(2) Uani 1 1 d . . .
H42 H 0.5704 0.6786 1.1511 0.062 Uiso 1 1 calc R . .
C43 C 0.6507(3) 0.6497(4) 1.1309(2) 0.039(2) Uani 1 1 d . . .
C44 C 0.6818(4) 0.7064(4) 1.1274(2) 0.041(2) Uani 1 1 d . . .
C45 C 0.6565(4) 0.7631(4) 1.1331(3) 0.054(2) Uani 1 1 d . . .
H45 H 0.6156 0.7662 1.1389 0.064 Uiso 1 1 calc R . .
C46 C 0.6899(4) 0.8139(4) 1.1306(3) 0.058(3) Uani 1 1 d . . .
H46 H 0.6724 0.8516 1.1349 0.070 Uiso 1 1 calc R . .
C47 C 0.7491(4) 0.8098(4) 1.1216(3) 0.057(3) Uani 1 1 d . . .
H47 H 0.7731 0.8442 1.1196 0.068 Uiso 1 1 calc R . .
C48 C 0.7727(4) 0.7528(4) 1.1155(3) 0.049(2) Uani 1 1 d . . .
H48 H 0.8136 0.7494 1.1097 0.059 Uiso 1 1 calc R . .
C49 C 0.7828(4) 0.5864(3) 1.1954(2) 0.044(2) Uani 1 1 d . . .
H49 H 0.7417 0.5771 1.1936 0.053 Uiso 1 1 calc R . .
C50 C 0.8132(5) 0.5792(4) 1.2322(3) 0.061(3) Uani 1 1 d . . .
H50 H 0.7930 0.5666 1.2559 0.073 Uiso 1 1 calc R . .
C51 C 0.8738(6) 0.5907(4) 1.2348(3) 0.073(3) Uani 1 1 d . . .
H51 H 0.8955 0.5861 1.2602 0.087 Uiso 1 1 calc R . .
C52 C 0.9018(5) 0.6087(4) 1.2003(3) 0.064(3) Uani 1 1 d . . .
H52 H 0.9433 0.6154 1.2013 0.077 Uiso 1 1 calc R . .
C53 C 0.8685(4) 0.6172(4) 1.1632(3) 0.047(2) Uani 1 1 d . . .
C54 C 0.8939(4) 0.6384(3) 1.1245(3) 0.043(2) Uani 1 1 d . . .
C55 C 0.9535(4) 0.6545(4) 1.1201(3) 0.061(3) Uani 1 1 d . . .
H55 H 0.9811 0.6507 1.1427 0.073 Uiso 1 1 calc R . .
C56 C 0.9712(4) 0.6751(4) 1.0840(4) 0.061(3) Uani 1 1 d . . .
H56 H 1.0114 0.6864 1.0810 0.073 Uiso 1 1 calc R . .
C57 C 0.9324(4) 0.6798(4) 1.0523(3) 0.054(2) Uani 1 1 d . . .
H57 H 0.9450 0.6943 1.0266 0.065 Uiso 1 1 calc R . .
C58 C 0.8740(3) 0.6639(3) 1.0567(3) 0.044(2) Uani 1 1 d . . .
H58 H 0.8467 0.6681 1.0340 0.053 Uiso 1 1 calc R . .
C59 C 0.8089(3) 0.4862(3) 1.1071(2) 0.0357(19) Uani 1 1 d . . .
H59 H 0.8212 0.4931 1.1349 0.043 Uiso 1 1 calc R . .
C60 C 0.8163(3) 0.4292(3) 1.0915(3) 0.0381(19) Uani 1 1 d . . .
H60 H 0.8314 0.3981 1.1087 0.046 Uiso 1 1 calc R . .
C61 C 0.8013(3) 0.4188(4) 1.0506(3) 0.040(2) Uani 1 1 d . . .
H61 H 0.8076 0.3809 1.0388 0.048 Uiso 1 1 calc R . .
C62 C 0.7766(3) 0.4649(3) 1.0266(2) 0.0317(18) Uani 1 1 d . . .
C63 C 0.7689(3) 0.5212(3) 1.0453(2) 0.0329(18) Uani 1 1 d . . .
C64 C 0.7437(3) 0.5701(3) 1.0227(2) 0.0316(18) Uani 1 1 d . . .
C65 C 0.7251(3) 0.5633(3) 0.9812(2) 0.0323(18) Uani 1 1 d . . .
C66 C 0.7001(3) 0.6132(3) 0.9606(2) 0.0378(19) Uani 1 1 d . . .
H66 H 0.6861 0.6105 0.9328 0.045 Uiso 1 1 calc R . .
C67 C 0.6966(3) 0.6653(3) 0.9818(2) 0.038(2) Uani 1 1 d . . .
H67 H 0.6813 0.6996 0.9680 0.046 Uiso 1 1 calc R . .
C68 C 0.7144(3) 0.6694(4) 1.0222(2) 0.0351(19) Uani 1 1 d . . .
H68 H 0.7106 0.7063 1.0359 0.042 Uiso 1 1 calc R . .
C69 C 0.7573(3) 0.4588(3) 0.9846(2) 0.0327(18) Uani 1 1 d . . .
C70 C 0.7320(3) 0.5052(3) 0.9627(2) 0.0297(17) Uani 1 1 d . . .
C71 C 0.7340(3) 0.4176(3) 0.9116(2) 0.0380(19) Uani 1 1 d . . .
C72 C 0.7296(4) 0.3839(3) 0.8776(2) 0.043(2) Uani 1 1 d . . .
C73 C 0.7485(4) 0.3058(4) 0.8221(3) 0.045(2) Uani 1 1 d . . .
C74 C 0.7195(4) 0.3496(4) 0.8023(2) 0.049(2) Uani 1 1 d . . .
C75 C 0.7149(5) 0.2348(4) 0.7603(4) 0.079(3) Uani 1 1 d . . .
H75A H 0.7188 0.1968 0.7454 0.095 Uiso 1 1 calc R . .
H75B H 0.6768 0.2340 0.7745 0.095 Uiso 1 1 calc R . .
C76 C 0.7135(5) 0.2853(5) 0.7294(3) 0.086(4) Uani 1 1 d . . .
H76A H 0.6791 0.2790 0.7102 0.103 Uiso 1 1 calc R . .
H76B H 0.7497 0.2825 0.7131 0.103 Uiso 1 1 calc R . .
C77 C 0.8139(4) 0.2158(4) 0.9579(3) 0.048(2) Uani 1 1 d . . .
H77 H 0.8010 0.2331 0.9827 0.057 Uiso 1 1 calc R . .
C78 C 0.8675(4) 0.2336(4) 0.9432(3) 0.063(3) Uani 1 1 d . . .
H78 H 0.8919 0.2616 0.9577 0.075 Uiso 1 1 calc R . .
C79 C 0.8846(4) 0.2088(5) 0.9060(3) 0.064(3) Uani 1 1 d . . .
H79 H 0.9207 0.2207 0.8944 0.077 Uiso 1 1 calc R . .
C80 C 0.8498(4) 0.1678(4) 0.8867(3) 0.063(3) Uani 1 1 d . . .
H80 H 0.8623 0.1506 0.8618 0.075 Uiso 1 1 calc R . .
C81 C 0.7956(4) 0.1504(4) 0.9028(3) 0.048(2) Uani 1 1 d . . .
C82 C 0.7553(4) 0.1051(4) 0.8847(3) 0.048(2) Uani 1 1 d . . .
C83 C 0.7613(5) 0.0798(4) 0.8468(3) 0.066(3) Uani 1 1 d . . .
H83 H 0.7923 0.0922 0.8297 0.079 Uiso 1 1 calc R . .
C84 C 0.7224(5) 0.0364(5) 0.8334(3) 0.078(3) Uani 1 1 d . . .
H84 H 0.7259 0.0195 0.8069 0.094 Uiso 1 1 calc R . .
C85 C 0.6780(5) 0.0173(4) 0.8589(3) 0.080(3) Uani 1 1 d . . .
H85 H 0.6518 -0.0139 0.8508 0.096 Uiso 1 1 calc R . .
C86 C 0.6735(5) 0.0453(4) 0.8963(3) 0.059(3) Uani 1 1 d . . .
H86 H 0.6430 0.0331 0.9138 0.071 Uiso 1 1 calc R . .
C87 C 0.7963(4) 0.0635(4) 1.0007(3) 0.057(2) Uani 1 1 d . . .
H87 H 0.8237 0.0896 0.9886 0.068 Uiso 1 1 calc R . .
C88 C 0.8185(5) 0.0132(4) 1.0222(3) 0.058(3) Uani 1 1 d . . .
H88 H 0.8598 0.0050 1.0239 0.070 Uiso 1 1 calc R . .
C89 C 0.7790(5) -0.0228(4) 1.0402(3) 0.063(3) Uani 1 1 d . . .
H89 H 0.7925 -0.0576 1.0542 0.076 Uiso 1 1 calc R . .
C90 C 0.7187(5) -0.0092(4) 1.0384(3) 0.058(3) Uani 1 1 d . . .
H90 H 0.6914 -0.0337 1.0522 0.070 Uiso 1 1 calc R . .
C91 C 0.6985(4) 0.0401(4) 1.0164(2) 0.046(2) Uani 1 1 d . . .
C92 C 0.6361(4) 0.0578(3) 1.0113(3) 0.047(2) Uani 1 1 d . . .
C93 C 0.5916(4) 0.0330(4) 1.0338(3) 0.055(2) Uani 1 1 d . . .
H93 H 0.6004 0.0039 1.0543 0.066 Uiso 1 1 calc R . .
C94 C 0.5332(5) 0.0518(4) 1.0257(3) 0.058(3) Uani 1 1 d . . .
H94 H 0.5020 0.0357 1.0411 0.069 Uiso 1 1 calc R . .
C95 C 0.5206(4) 0.0933(4) 0.9956(3) 0.049(2) Uani 1 1 d . . .
H95 H 0.4810 0.1054 0.9893 0.059 Uiso 1 1 calc R . .
C96 C 0.5677(4) 0.1169(4) 0.9747(3) 0.047(2) Uani 1 1 d . . .
H96 H 0.5593 0.1458 0.9540 0.056 Uiso 1 1 calc R . .
C97 C 0.7072(4) 0.2057(4) 1.0427(3) 0.048(2) Uani 1 1 d . . .
H97 H 0.7248 0.1706 1.0537 0.057 Uiso 1 1 calc R . .
C98 C 0.7000(4) 0.2541(4) 1.0691(3) 0.047(2) Uani 1 1 d . . .
H98 H 0.7134 0.2516 1.0970 0.057 Uiso 1 1 calc R . .
C99 C 0.6733(3) 0.3051(4) 1.0545(2) 0.040(2) Uani 1 1 d . . .
H99 H 0.6682 0.3381 1.0722 0.048 Uiso 1 1 calc R . .
C100 C 0.6537(3) 0.3081(3) 1.0130(2) 0.0367(19) Uani 1 1 d . . .
C101 C 0.6632(3) 0.2578(3) 0.9884(2) 0.0315(18) Uani 1 1 d . . .
C102 C 0.6431(3) 0.2570(3) 0.9465(2) 0.0315(18) Uani 1 1 d . . .
C103 C 0.6133(3) 0.3058(3) 0.9286(2) 0.0312(18) Uani 1 1 d . . .
C104 C 0.5928(3) 0.3010(3) 0.8872(3) 0.041(2) Uani 1 1 d . . .
H104 H 0.5730 0.3332 0.8738 0.049 Uiso 1 1 calc R . .
C105 C 0.6019(4) 0.2495(4) 0.8667(3) 0.047(2) Uani 1 1 d . . .
H105 H 0.5872 0.2452 0.8391 0.057 Uiso 1 1 calc R . .
C106 C 0.6333(4) 0.2022(4) 0.8862(2) 0.042(2) Uani 1 1 d . . .
H106 H 0.6399 0.1670 0.8711 0.050 Uiso 1 1 calc R . .
C107 C 0.6250(3) 0.3588(3) 0.9939(2) 0.0327(18) Uani 1 1 d . . .
C108 C 0.6051(3) 0.3578(3) 0.9541(2) 0.0332(18) Uani 1 1 d . . .
C109 C 0.5822(3) 0.4640(3) 0.9792(2) 0.0344(18) Uani 1 1 d . . .
C110 C 0.5689(3) 0.5226(3) 0.9822(2) 0.0381(19) Uani 1 1 d . . .
C111 C 0.5331(3) 0.6321(3) 0.9697(2) 0.0358(19) Uani 1 1 d . . .
C112 C 0.5522(3) 0.6298(3) 1.0095(2) 0.0367(19) Uani 1 1 d . . .
C113 C 0.4978(4) 0.7487(3) 0.9813(3) 0.046(2) Uani 1 1 d . . .
H11A H 0.4932 0.7878 0.9677 0.055 Uiso 1 1 calc R . .
H11B H 0.4619 0.7416 0.9972 0.055 Uiso 1 1 calc R . .
C114 C 0.5509(4) 0.7516(4) 1.0111(3) 0.049(2) Uani 1 1 d . . .
H11C H 0.5485 0.7882 1.0278 0.058 Uiso 1 1 calc R . .
H11D H 0.5876 0.7536 0.9955 0.058 Uiso 1 1 calc R . .
N1S N 1.0361(9) -0.0320(9) 0.7600(7) 0.100(7) Uiso 0.50 1 d P . .
N2S N 0.7208(6) 0.1578(7) 0.6523(4) 0.152(5) Uiso 1 1 d . . .
N3S N 0.5430(5) 0.1026(6) 0.6539(4) 0.124(4) Uiso 1 1 d . . .
N4S N 0.8509(5) 0.2250(5) 0.5509(3) 0.103(3) Uiso 1 1 d . . .
N5S N 0.6075(9) 0.3485(9) 0.6163(6) 0.213(8) Uiso 1 1 d . . .
N6S N 0.7960(11) 0.3664(10) 0.6160(7) 0.123(8) Uiso 0.50 1 d P . .
N7S N 1.0609(10) 0.6137(10) 0.4752(7) 0.108(7) Uiso 0.50 1 d P . .
N8S N 0.6420(4) 0.6739(4) 0.8765(3) 0.073(2) Uiso 1 1 d . . .
N9S N 0.3882(9) 0.6301(8) 0.7247(6) 0.090(6) Uiso 0.50 1 d P . .
N10S N 0.6622(5) 0.9439(5) 0.7438(4) 0.035(3) Uiso 0.50 1 d P . .
N11S N 1.0632(4) 0.7060(4) 1.1821(3) 0.086(3) Uiso 1 1 d . . .
N12S N 1.1322(10) 0.5068(9) 0.5882(6) 0.094(6) Uiso 0.50 1 d P . .
N13S N 0.8344(4) 0.7504(5) 0.4802(3) 0.091(3) Uiso 1 1 d . . .
N14S N 0.7155(12) 0.8561(11) 0.8188(8) 0.208(11) Uiso 0.75 1 d P . .
C1S C 0.9748(9) 0.0007(9) 0.8214(6) 0.076(6) Uiso 0.50 1 d P . .
H1S1 H 0.9469 0.0304 0.8103 0.114 Uiso 0.50 1 calc PR . .
H1S2 H 0.9976 0.0176 0.8447 0.114 Uiso 0.50 1 calc PR . .
H1S3 H 0.9528 -0.0341 0.8306 0.114 Uiso 0.50 1 calc PR . .
C2S C 1.0176(12) -0.0181(12) 0.7875(9) 0.097(8) Uiso 0.50 1 d P . .
C3S C 0.7014(7) 0.0702(6) 0.7004(4) 0.130(5) Uiso 1 1 d . . .
H3S1 H 0.7117 0.0875 0.7274 0.195 Uiso 1 1 calc R . .
H3S2 H 0.7284 0.0373 0.6950 0.195 Uiso 1 1 calc R . .
H3S3 H 0.6606 0.0554 0.7003 0.195 Uiso 1 1 calc R . .
C4S C 0.7066(8) 0.1151(8) 0.6689(5) 0.136(6) Uiso 1 1 d . . .
C5S C 0.5775(6) 0.2118(6) 0.6583(4) 0.113(5) Uiso 1 1 d . . .
H5S1 H 0.6111 0.2175 0.6403 0.170 Uiso 1 1 calc R . .
H5S2 H 0.5900 0.2209 0.6867 0.170 Uiso 1 1 calc R . .
H5S3 H 0.5450 0.2383 0.6495 0.170 Uiso 1 1 calc R . .
C6S C 0.5579(6) 0.1516(6) 0.6556(4) 0.092(4) Uiso 1 1 d . . .
C7S C 0.8569(7) 0.2420(7) 0.6357(5) 0.149(6) Uiso 1 1 d . . .
H7S1 H 0.8981 0.2471 0.6455 0.224 Uiso 1 1 calc R . .
H7S2 H 0.8399 0.2071 0.6489 0.224 Uiso 1 1 calc R . .
H7S3 H 0.8339 0.2773 0.6426 0.224 Uiso 1 1 calc R . .
C8S C 0.8545(6) 0.2328(6) 0.5859(5) 0.114(5) Uiso 1 1 d . . .
C9S C 0.5144(7) 0.4002(6) 0.6300(4) 0.124(5) Uiso 1 1 d . . .
H9S1 H 0.5054 0.3899 0.6584 0.186 Uiso 1 1 calc R . .
H9S2 H 0.4794 0.3932 0.6120 0.186 Uiso 1 1 calc R . .
H9S3 H 0.5256 0.4422 0.6287 0.186 Uiso 1 1 calc R . .
C10S C 0.5616(9) 0.3650(8) 0.6170(5) 0.138(6) Uiso 1 1 d . . .
C11S C 0.8988(11) 0.4279(11) 0.6235(7) 0.096(8) Uiso 0.50 1 d P . .
H11E H 0.8930 0.4671 0.6109 0.145 Uiso 0.50 1 calc PR . .
H11F H 0.9337 0.4089 0.6122 0.145 Uiso 0.50 1 calc PR . .
H11G H 0.9047 0.4324 0.6534 0.145 Uiso 0.50 1 calc PR . .
C13S C 1.0118(8) 0.7074(8) 0.4674(6) 0.061(5) Uiso 0.50 1 d P . .
H13A H 0.9928 0.7123 0.4401 0.092 Uiso 0.50 1 calc PR . .
H13B H 1.0395 0.7401 0.4728 0.092 Uiso 0.50 1 calc PR . .
H13C H 0.9814 0.7074 0.4882 0.092 Uiso 0.50 1 calc PR . .
C14S C 1.0390(10) 0.6598(11) 0.4688(7) 0.077(6) Uiso 0.50 1 d P . .
C15S C 0.5932(5) 0.7730(5) 0.8565(3) 0.087(3) Uiso 1 1 d . . .
H15A H 0.5527 0.7653 0.8460 0.130 Uiso 1 1 calc R . .
H15B H 0.6156 0.7931 0.8353 0.130 Uiso 1 1 calc R . .
H15C H 0.5920 0.7983 0.8810 0.130 Uiso 1 1 calc R . .
C16S C 0.6216(4) 0.7177(4) 0.8672(3) 0.057(2) Uiso 1 1 d . . .
C17S C 0.4974(7) 0.6371(7) 0.7425(5) 0.050(4) Uiso 0.50 1 d P . .
H17A H 0.5178 0.6064 0.7270 0.075 Uiso 0.50 1 calc PR . .
H17B H 0.5050 0.6308 0.7720 0.075 Uiso 0.50 1 calc PR . .
H17C H 0.5120 0.6763 0.7347 0.075 Uiso 0.50 1 calc PR . .
C18S C 0.4400(10) 0.6339(9) 0.7341(6) 0.067(6) Uiso 0.50 1 d P . .
C19S C 0.5736(12) 0.9780(12) 0.7818(8) 0.114(9) Uiso 0.50 1 d P . .
H19A H 0.5401 0.9515 0.7753 0.171 Uiso 0.50 1 calc PR . .
H19B H 0.5630 1.0186 0.7735 0.171 Uiso 0.50 1 calc PR . .
H19C H 0.5828 0.9770 0.8114 0.171 Uiso 0.50 1 calc PR . .
C20S C 0.6237(8) 0.9593(7) 0.7603(5) 0.049(4) Uiso 0.50 1 d P . .
C21S C 1.0820(5) 0.7228(5) 1.2596(4) 0.096(4) Uiso 1 1 d . . .
H21A H 1.0659 0.6900 1.2755 0.144 Uiso 1 1 calc R . .
H21B H 1.0630 0.7600 1.2674 0.144 Uiso 1 1 calc R . .
H21C H 1.1248 0.7256 1.2652 0.144 Uiso 1 1 calc R . .
C22S C 1.0705(4) 0.7120(4) 1.2158(3) 0.064(3) Uiso 1 1 d . . .
C23S C 1.0463(11) 0.4992(11) 0.5538(8) 0.099(8) Uiso 0.50 1 d P . .
H23A H 1.0396 0.4566 0.5498 0.148 Uiso 0.50 1 calc PR . .
H23B H 1.0497 0.5185 0.5270 0.148 Uiso 0.50 1 calc PR . .
H23C H 1.0129 0.5164 0.5681 0.148 Uiso 0.50 1 calc PR . .
C24S C 1.0944(10) 0.5072(8) 0.5756(6) 0.056(5) Uiso 0.50 1 d P . .
C25S C 0.8513(6) 0.6374(5) 0.4708(4) 0.108(4) Uiso 1 1 d . . .
H25A H 0.8129 0.6179 0.4655 0.162 Uiso 1 1 calc R . .
H25B H 0.8705 0.6205 0.4956 0.162 Uiso 1 1 calc R . .
H25C H 0.8764 0.6310 0.4473 0.162 Uiso 1 1 calc R . .
C26S C 0.8420(5) 0.7022(5) 0.4767(3) 0.073(3) Uiso 1 1 d . . .
C27S C 0.7857(8) 0.8897(8) 0.8707(6) 0.114(6) Uiso 0.75 1 d P . .
H27A H 0.7840 0.9330 0.8682 0.170 Uiso 0.75 1 calc PR . .
H27B H 0.8265 0.8762 0.8670 0.170 Uiso 0.75 1 calc PR . .
H27C H 0.7730 0.8779 0.8980 0.170 Uiso 0.75 1 calc PR . .
C28S C 0.7489(10) 0.8644(9) 0.8410(7) 0.118(7) Uiso 0.75 1 d P . .
C12S C 0.8477(13) 0.3921(12) 0.6149(8) 0.105(9) Uiso 0.50 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N3 Ru1 N2 93.6(3) . . ?
N3 Ru1 N6 172.4(2) . . ?
N2 Ru1 N6 93.1(3) . . ?
N3 Ru1 N4 78.0(3) . . ?
N2 Ru1 N4 95.4(3) . . ?
N6 Ru1 N4 97.6(2) . . ?
N3 Ru1 N5 93.5(3) . . ?
N2 Ru1 N5 172.0(3) . . ?
N6 Ru1 N5 80.1(3) . . ?
N4 Ru1 N5 89.7(2) . . ?
N3 Ru1 N1 97.7(3) . . ?
N2 Ru1 N1 78.6(3) . . ?
N6 Ru1 N1 87.3(3) . . ?
N4 Ru1 N1 172.5(2) . . ?
N5 Ru1 N1 96.8(3) . . ?
N9 Ru2 N11 93.6(2) . . ?
N9 Ru2 N12 171.8(2) . . ?
N11 Ru2 N12 80.1(2) . . ?
N9 Ru2 N7 97.4(3) . . ?
N11 Ru2 N7 95.2(2) . . ?
N12 Ru2 N7 88.5(2) . . ?
N9 Ru2 N10 78.6(3) . . ?
N11 Ru2 N10 90.6(2) . . ?
N12 Ru2 N10 96.0(2) . . ?
N7 Ru2 N10 173.1(3) . . ?
N9 Ru2 N8 93.2(2) . . ?
N11 Ru2 N8 171.9(2) . . ?
N12 Ru2 N8 93.5(2) . . ?
N7 Ru2 N8 79.6(3) . . ?
N10 Ru2 N8 95.0(2) . . ?
N14 Ru3 N17 170.1(3) . . ?
N14 Ru3 N15 89.6(3) . . ?
N17 Ru3 N15 98.7(3) . . ?
N14 Ru3 N16 98.7(3) . . ?
N17 Ru3 N16 88.2(2) . . ?
N15 Ru3 N16 78.9(3) . . ?
N14 Ru3 N18 92.4(3) . . ?
N17 Ru3 N18 79.8(3) . . ?
N15 Ru3 N18 174.7(3) . . ?
N16 Ru3 N18 96.0(3) . . ?
N14 Ru3 N13 79.4(3) . . ?
N17 Ru3 N13 94.4(3) . . ?
N15 Ru3 N13 95.6(3) . . ?
N16 Ru3 N13 174.2(3) . . ?
N18 Ru3 N13 89.6(3) . . ?
C31 S1 C33 94.4(4) . . ?
C32 S2 C33 94.6(4) . . ?
C35 S3 C34 95.3(4) . . ?
C34 S4 C36 94.6(4) . . ?
C35 S5 C37 99.6(5) . . ?
C36 S6 C38 100.9(4) . . ?
C71 S7 C69 94.4(4) . . ?
C70 S8 C71 94.5(4) . . ?
C73 S9 C72 93.7(4) . . ?
C72 S10 C74 94.0(4) . . ?
C73 S11 C75 96.2(4) . . ?
C74 S12 C76 103.9(5) . . ?
C109 S13 C108 94.6(4) . . ?
C107 S14 C109 94.6(4) . . ?
C110 S15 C111 95.6(4) . . ?
C112 S16 C110 95.8(4) . . ?
C111 S17 C113 101.3(4) . . ?
C112 S18 C114 101.6(4) . . ?
F6 P1 F2 85.4(11) . . ?
F6 P1 F5 91.0(9) . . ?
F2 P1 F5 176.4(9) . . ?
F6 P1 F1 99.0(11) . . ?
F2 P1 F1 89.2(8) . . ?
F5 P1 F1 91.9(6) . . ?
F6 P1 F3 171.5(12) . . ?
F2 P1 F3 92.1(11) . . ?
F5 P1 F3 91.4(8) . . ?
F1 P1 F3 89.1(7) . . ?
F6 P1 F4 84.8(8) . . ?
F2 P1 F4 90.9(8) . . ?
F5 P1 F4 88.2(6) . . ?
F1 P1 F4 176.2(9) . . ?
F3 P1 F4 87.1(9) . . ?
F7 P2 F12 91.8(4) . . ?
F7 P2 F9 90.0(4) . . ?
F12 P2 F9 178.1(5) . . ?
F7 P2 F11 92.6(4) . . ?
F12 P2 F11 90.6(4) . . ?
F9 P2 F11 90.0(4) . . ?
F7 P2 F8 90.2(4) . . ?
F12 P2 F8 89.7(4) . . ?
F9 P2 F8 89.6(4) . . ?
F11 P2 F8 177.2(4) . . ?
F7 P2 F10 178.5(5) . . ?
F12 P2 F10 89.2(4) . . ?
F9 P2 F10 89.0(4) . . ?
F11 P2 F10 88.5(4) . . ?
F8 P2 F10 88.7(4) . . ?
F17 P3 F15 92.1(5) . . ?
F17 P3 F13 90.8(4) . . ?
F15 P3 F13 92.1(4) . . ?
F17 P3 F14 178.4(4) . . ?
F15 P3 F14 88.6(5) . . ?
F13 P3 F14 90.6(4) . . ?
F17 P3 F18 90.5(4) . . ?
F15 P3 F18 176.0(5) . . ?
F13 P3 F18 90.9(4) . . ?
F14 P3 F18 88.7(4) . . ?
F17 P3 F16 89.1(4) . . ?
F15 P3 F16 88.1(4) . . ?
F13 P3 F16 179.8(4) . . ?
F14 P3 F16 89.5(4) . . ?
F18 P3 F16 88.9(3) . . ?
F23 P4 F21 89.8(4) . . ?
F23 P4 F20 179.7(5) . . ?
F21 P4 F20 90.1(4) . . ?
F23 P4 F24 89.4(4) . . ?
F21 P4 F24 178.5(4) . . ?
F20 P4 F24 90.6(4) . . ?
F23 P4 F22 90.6(4) . . ?
F21 P4 F22 91.1(4) . . ?
F20 P4 F22 89.7(4) . . ?
F24 P4 F22 90.2(4) . . ?
F23 P4 F19 90.4(4) . . ?
F21 P4 F19 90.1(4) . . ?
F20 P4 F19 89.3(4) . . ?
F24 P4 F19 88.6(4) . . ?
F22 P4 F19 178.5(4) . . ?
F27 P5 F25 177.8(5) . . ?
F27 P5 F28 91.6(5) . . ?
F25 P5 F28 90.3(4) . . ?
F27 P5 F30 90.1(4) . . ?
F25 P5 F30 90.9(4) . . ?
F28 P5 F30 92.1(4) . . ?
F27 P5 F26 89.2(5) . . ?
F25 P5 F26 88.8(4) . . ?
F28 P5 F26 178.5(4) . . ?
F30 P5 F26 89.1(4) . . ?
F27 P5 F29 90.0(4) . . ?
F25 P5 F29 89.0(3) . . ?
F28 P5 F29 89.0(4) . . ?
F30 P5 F29 178.9(4) . . ?
F26 P5 F29 89.8(4) . . ?
F34 P6 F36 94.0(5) . . ?
F34 P6 F32 89.7(5) . . ?
F36 P6 F32 91.9(6) . . ?
F34 P6 F35 93.6(5) . . ?
F36 P6 F35 95.0(6) . . ?
F32 P6 F35 172.1(7) . . ?
F34 P6 F31 178.6(5) . . ?
F36 P6 F31 87.2(5) . . ?
F32 P6 F31 90.9(4) . . ?
F35 P6 F31 85.6(5) . . ?
F34 P6 F33 87.3(5) . . ?
F36 P6 F33 178.7(5) . . ?
F32 P6 F33 88.1(5) . . ?
F35 P6 F33 84.9(6) . . ?
F31 P6 F33 91.4(5) . . ?
C5 N1 C1 119.9(7) . . ?
C5 N1 Ru1 115.0(6) . . ?
C1 N1 Ru1 125.1(6) . . ?
C10 N2 C6 118.9(7) . . ?
C10 N2 Ru1 125.3(6) . . ?
C6 N2 Ru1 115.1(5) . . ?
C11 N3 C15 117.7(7) . . ?
C11 N3 Ru1 125.0(6) . . ?
C15 N3 Ru1 117.1(5) . . ?
C20 N4 C16 118.9(7) . . ?
C20 N4 Ru1 125.1(6) . . ?
C16 N4 Ru1 116.0(5) . . ?
C21 N5 C25 117.3(7) . . ?
C21 N5 Ru1 128.9(5) . . ?
C25 N5 Ru1 113.8(5) . . ?
C30 N6 C26 116.5(7) . . ?
C30 N6 Ru1 129.7(5) . . ?
C26 N6 Ru1 113.8(5) . . ?
C39 N7 C43 118.9(7) . . ?
C39 N7 Ru2 125.9(6) . . ?
C43 N7 Ru2 115.2(5) . . ?
C48 N8 C44 120.3(7) . . ?
C48 N8 Ru2 126.2(5) . . ?
C44 N8 Ru2 113.5(5) . . ?
C53 N9 C49 118.5(7) . . ?
C53 N9 Ru2 115.6(6) . . ?
C49 N9 Ru2 125.7(6) . . ?
C54 N10 C58 118.2(7) . . ?
C54 N10 Ru2 116.0(5) . . ?
C58 N10 Ru2 125.8(6) . . ?
C59 N11 C63 116.3(7) . . ?
C59 N11 Ru2 130.0(5) . . ?
C63 N11 Ru2 113.7(5) . . ?
C68 N12 C64 117.8(7) . . ?
C68 N12 Ru2 129.2(5) . . ?
C64 N12 Ru2 112.9(5) . . ?
C81 N13 C77 119.2(7) . . ?
C81 N13 Ru3 114.4(6) . . ?
C77 N13 Ru3 126.3(5) . . ?
C86 N14 C82 118.6(7) . . ?
C86 N14 Ru3 125.9(6) . . ?
C82 N14 Ru3 115.1(6) . . ?
C87 N15 C91 117.8(7) . . ?
C87 N15 Ru3 126.5(6) . . ?
C91 N15 Ru3 115.5(6) . . ?
C96 N16 C92 117.4(7) . . ?
C96 N16 Ru3 127.0(6) . . ?
C92 N16 Ru3 115.3(6) . . ?
C97 N17 C101 117.2(7) . . ?
C97 N17 Ru3 129.3(6) . . ?
C101 N17 Ru3 113.5(5) . . ?
C106 N18 C102 117.3(7) . . ?
C106 N18 Ru3 128.5(5) . . ?
C102 N18 Ru3 114.2(5) . . ?
N1 C1 C2 122.4(9) . . ?
C3 C2 C1 117.6(9) . . ?
C2 C3 C4 120.5(9) . . ?
C3 C4 C5 119.4(10) . . ?
N1 C5 C4 120.2(9) . . ?
N1 C5 C6 116.3(7) . . ?
C4 C5 C6 123.4(9) . . ?
N2 C6 C7 121.2(9) . . ?
N2 C6 C5 114.2(7) . . ?
C7 C6 C5 124.5(8) . . ?
C8 C7 C6 119.4(10) . . ?
C9 C8 C7 120.2(9) . . ?
C8 C9 C10 119.2(9) . . ?
N2 C10 C9 120.9(9) . . ?
N3 C11 C12 121.5(9) . . ?
C11 C12 C13 121.2(9) . . ?
C14 C13 C12 117.8(9) . . ?
C13 C14 C15 119.1(9) . . ?
N3 C15 C14 122.7(8) . . ?
N3 C15 C16 114.2(7) . . ?
C14 C15 C16 123.1(8) . . ?
N4 C16 C17 120.2(8) . . ?
N4 C16 C15 114.5(7) . . ?
C17 C16 C15 125.3(8) . . ?
C18 C17 C16 120.0(9) . . ?
C19 C18 C17 119.9(9) . . ?
C18 C19 C20 119.2(8) . . ?
N4 C20 C19 121.7(8) . . ?
N5 C21 C22 122.0(7) . . ?
C23 C22 C21 120.6(7) . . ?
C22 C23 C24 119.0(7) . . ?
C23 C24 C25 117.9(7) . . ?
C23 C24 C31 124.2(7) . . ?
C25 C24 C31 117.9(7) . . ?
N5 C25 C24 123.2(7) . . ?
N5 C25 C26 116.0(7) . . ?
C24 C25 C26 120.8(7) . . ?
N6 C26 C27 123.2(7) . . ?
N6 C26 C25 116.2(7) . . ?
C27 C26 C25 120.6(7) . . ?
C28 C27 C26 117.4(7) . . ?
C28 C27 C32 125.4(7) . . ?
C26 C27 C32 117.1(7) . . ?
C29 C28 C27 120.6(8) . . ?
C28 C29 C30 118.2(8) . . ?
N6 C30 C29 124.0(7) . . ?
C32 C31 C24 120.6(7) . . ?
C32 C31 S1 118.3(6) . . ?
C24 C31 S1 121.1(6) . . ?
C31 C32 C27 123.0(7) . . ?
C31 C32 S2 116.7(6) . . ?
C27 C32 S2 120.2(6) . . ?
C34 C33 S1 123.2(6) . . ?
C34 C33 S2 121.2(6) . . ?
S1 C33 S2 115.5(4) . . ?
C33 C34 S4 121.7(6) . . ?
C33 C34 S3 122.3(6) . . ?
S4 C34 S3 116.0(4) . . ?
C36 C35 S5 128.0(6) . . ?
C36 C35 S3 116.7(6) . . ?
S5 C35 S3 115.3(5) . . ?
C35 C36 S6 129.6(6) . . ?
C35 C36 S4 117.3(6) . . ?
S6 C36 S4 113.1(5) . . ?
C38 C37 S5 116.7(9) . . ?
C37 C38 S6 120.3(8) . . ?
N7 C39 C40 122.4(8) . . ?
C39 C40 C41 118.3(9) . . ?
C42 C41 C40 120.1(8) . . ?
C41 C42 C43 119.2(9) . . ?
N7 C43 C42 121.0(8) . . ?
N7 C43 C44 115.1(7) . . ?
C42 C43 C44 123.9(8) . . ?
N8 C44 C45 118.2(8) . . ?
N8 C44 C43 116.4(7) . . ?
C45 C44 C43 125.4(8) . . ?
C46 C45 C44 121.2(8) . . ?
C45 C46 C47 119.6(9) . . ?
C46 C47 C48 117.7(9) . . ?
N8 C48 C47 123.0(8) . . ?
N9 C49 C50 122.4(9) . . ?
C49 C50 C51 119.3(10) . . ?
C52 C51 C50 119.2(9) . . ?
C51 C52 C53 119.6(10) . . ?
N9 C53 C52 120.9(9) . . ?
N9 C53 C54 115.0(7) . . ?
C52 C53 C54 124.1(9) . . ?
N10 C54 C55 120.4(9) . . ?
N10 C54 C53 114.7(7) . . ?
C55 C54 C53 124.8(8) . . ?
C56 C55 C54 119.8(9) . . ?
C57 C56 C55 119.8(9) . . ?
C56 C57 C58 120.2(9) . . ?
N10 C58 C57 121.5(9) . . ?
N11 C59 C60 124.8(7) . . ?
C61 C60 C59 118.5(7) . . ?
C60 C61 C62 119.3(7) . . ?
C61 C62 C63 118.4(7) . . ?
C61 C62 C69 124.2(7) . . ?
C63 C62 C69 117.4(7) . . ?
N11 C63 C62 122.6(7) . . ?
N11 C63 C64 116.1(7) . . ?
C62 C63 C64 121.3(7) . . ?
N12 C64 C65 122.3(7) . . ?
N12 C64 C63 117.2(7) . . ?
C65 C64 C63 120.5(7) . . ?
C64 C65 C66 117.8(7) . . ?
C64 C65 C70 117.6(7) . . ?
C66 C65 C70 124.6(7) . . ?
C67 C66 C65 118.3(8) . . ?
C68 C67 C66 121.6(8) . . ?
N12 C68 C67 122.2(7) . . ?
C70 C69 C62 121.8(7) . . ?
C70 C69 S7 117.2(6) . . ?
C62 C69 S7 121.0(6) . . ?
C69 C70 C65 121.4(7) . . ?
C69 C70 S8 117.7(6) . . ?
C65 C70 S8 120.9(6) . . ?
C72 C71 S7 122.4(6) . . ?
C72 C71 S8 121.7(6) . . ?
S7 C71 S8 115.8(4) . . ?
C71 C72 S10 122.5(7) . . ?
C71 C72 S9 123.1(7) . . ?
S10 C72 S9 114.3(5) . . ?
C74 C73 S9 118.0(6) . . ?
C74 C73 S11 124.6(7) . . ?
S9 C73 S11 117.2(5) . . ?
C73 C74 S12 127.5(7) . . ?
C73 C74 S10 117.6(6) . . ?
S12 C74 S10 114.8(5) . . ?
C76 C75 S11 113.2(8) . . ?
C75 C76 S12 117.1(7) . . ?
N13 C77 C78 123.2(9) . . ?
C77 C78 C79 117.2(9) . . ?
C80 C79 C78 120.1(9) . . ?
C79 C80 C81 121.0(9) . . ?
N13 C81 C80 119.1(8) . . ?
N13 C81 C82 115.5(7) . . ?
C80 C81 C82 125.3(8) . . ?
N14 C82 C83 120.9(9) . . ?
N14 C82 C81 114.5(7) . . ?
C83 C82 C81 124.5(8) . . ?
C82 C83 C84 119.8(9) . . ?
C83 C84 C85 119.9(9) . . ?
C86 C85 C84 117.5(10) . . ?
N14 C86 C85 123.2(9) . . ?
N15 C87 C88 123.2(9) . . ?
C89 C88 C87 117.8(9) . . ?
C88 C89 C90 120.5(9) . . ?
C91 C90 C89 119.9(10) . . ?
N15 C91 C90 120.6(9) . . ?
N15 C91 C92 114.5(7) . . ?
C90 C91 C92 124.9(9) . . ?
N16 C92 C93 122.3(9) . . ?
N16 C92 C91 114.9(7) . . ?
C93 C92 C91 122.8(8) . . ?
C92 C93 C94 118.3(9) . . ?
C95 C94 C93 120.6(8) . . ?
C94 C95 C96 117.8(9) . . ?
N16 C96 C95 123.6(9) . . ?
N17 C97 C98 123.3(8) . . ?
C99 C98 C97 120.0(8) . . ?
C98 C99 C100 119.3(8) . . ?
C99 C100 C101 117.3(7) . . ?
C99 C100 C107 124.9(7) . . ?
C101 C100 C107 117.8(7) . . ?
N17 C101 C100 122.9(7) . . ?
N17 C101 C102 116.7(7) . . ?
C100 C101 C102 120.4(7) . . ?
N18 C102 C103 123.1(7) . . ?
N18 C102 C101 115.7(6) . . ?
C103 C102 C101 121.2(7) . . ?
C102 C103 C104 117.9(7) . . ?
C102 C103 C108 117.8(7) . . ?
C104 C103 C108 124.3(7) . . ?
C105 C104 C103 119.0(7) . . ?
C104 C105 C106 120.3(8) . . ?
N18 C106 C105 122.4(8) . . ?
C108 C107 C100 121.8(7) . . ?
C108 C107 S14 117.2(6) . . ?
C100 C107 S14 121.0(6) . . ?
C107 C108 C103 121.0(7) . . ?
C107 C108 S13 117.8(6) . . ?
C103 C108 S13 121.2(6) . . ?
C110 C109 S13 123.8(6) . . ?
C110 C109 S14 121.0(6) . . ?
S13 C109 S14 115.2(4) . . ?
C109 C110 S16 122.0(6) . . ?
C109 C110 S15 123.7(6) . . ?
S16 C110 S15 114.2(4) . . ?
C112 C111 S17 129.6(6) . . ?
C112 C111 S15 116.3(6) . . ?
S17 C111 S15 114.1(5) . . ?
C111 C112 S18 126.8(6) . . ?
C111 C112 S16 117.8(6) . . ?
S18 C112 S16 115.2(5) . . ?
C114 C113 S17 115.2(6) . . ?
C113 C114 S18 112.0(6) . . ?
N1S C2S C1S 165(3) . . ?
N2S C4S C3S 160.7(19) . . ?
N3S C6S C5S 178.7(16) . . ?
N4S C8S C7S 177.3(16) . . ?
N5S C10S C9S 157(2) . . ?
N7S C14S C13S 171(3) . . ?
N8S C16S C15S 177.2(11) . . ?
N9S C18S C17S 177(2) . . ?
N10S C20S C19S 179(2) . . ?
N11S C22S C21S 176.8(12) . . ?
N12S C24S C23S 169(3) . . ?
N13S C26S C25S 178.2(13) . . ?
N14S C28S C27S 165(3) . . ?
N6S C12S C11S 164(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.050(7) . ?
Ru1 N2 2.052(7) . ?
Ru1 N6 2.057(7) . ?
Ru1 N4 2.063(6) . ?
Ru1 N5 2.067(7) . ?
Ru1 N1 2.074(7) . ?
Ru2 N9 2.061(7) . ?
Ru2 N11 2.061(7) . ?
Ru2 N12 2.068(6) . ?
Ru2 N7 2.070(7) . ?
Ru2 N10 2.070(6) . ?
Ru2 N8 2.082(6) . ?
Ru3 N14 2.045(7) . ?
Ru3 N17 2.056(6) . ?
Ru3 N15 2.069(7) . ?
Ru3 N16 2.070(7) . ?
Ru3 N18 2.071(6) . ?
Ru3 N13 2.071(7) . ?
S1 C31 1.745(8) . ?
S1 C33 1.757(8) . ?
S2 C32 1.749(8) . ?
S2 C33 1.781(8) . ?
S3 C35 1.755(8) . ?
S3 C34 1.758(8) . ?
S4 C34 1.741(8) . ?
S4 C36 1.777(8) . ?
S5 C35 1.742(8) . ?
S5 C37 1.803(11) . ?
S6 C36 1.744(9) . ?
S6 C38 1.790(10) . ?
S7 C71 1.760(8) . ?
S7 C69 1.762(7) . ?
S8 C70 1.742(8) . ?
S8 C71 1.775(8) . ?
S9 C73 1.747(9) . ?
S9 C72 1.775(8) . ?
S10 C72 1.758(9) . ?
S10 C74 1.756(9) . ?
S11 C73 1.765(8) . ?
S11 C75 1.802(10) . ?
S12 C74 1.747(9) . ?
S12 C76 1.782(11) . ?
S13 C109 1.756(8) . ?
S13 C108 1.764(7) . ?
S14 C107 1.759(8) . ?
S14 C109 1.775(8) . ?
S15 C110 1.762(8) . ?
S15 C111 1.779(8) . ?
S16 C112 1.755(8) . ?
S16 C110 1.760(8) . ?
S17 C111 1.759(8) . ?
S17 C113 1.830(8) . ?
S18 C112 1.752(8) . ?
S18 C114 1.792(8) . ?
P1 F6 1.500(13) . ?
P1 F2 1.509(10) . ?
P1 F5 1.521(8) . ?
P1 F1 1.542(13) . ?
P1 F3 1.561(13) . ?
P1 F4 1.618(13) . ?
P2 F7 1.566(7) . ?
P2 F12 1.569(7) . ?
P2 F9 1.572(7) . ?
P2 F11 1.585(7) . ?
P2 F8 1.593(6) . ?
P2 F10 1.606(7) . ?
P3 F17 1.558(7) . ?
P3 F15 1.567(7) . ?
P3 F13 1.582(7) . ?
P3 F14 1.589(7) . ?
P3 F18 1.600(6) . ?
P3 F16 1.604(6) . ?
P4 F23 1.576(8) . ?
P4 F21 1.589(7) . ?
P4 F20 1.597(7) . ?
P4 F24 1.603(6) . ?
P4 F22 1.607(7) . ?
P4 F19 1.609(6) . ?
P5 F27 1.571(7) . ?
P5 F25 1.580(6) . ?
P5 F28 1.585(7) . ?
P5 F30 1.590(6) . ?
P5 F26 1.609(7) . ?
P5 F29 1.611(6) . ?
P6 F34 1.554(7) . ?
P6 F36 1.555(8) . ?
P6 F32 1.558(7) . ?
P6 F35 1.566(9) . ?
P6 F31 1.590(8) . ?
P6 F33 1.626(9) . ?
N1 C5 1.337(10) . ?
N1 C1 1.367(10) . ?
N2 C10 1.357(10) . ?
N2 C6 1.378(10) . ?
N3 C11 1.355(10) . ?
N3 C15 1.363(10) . ?
N4 C20 1.332(9) . ?
N4 C16 1.376(10) . ?
N5 C21 1.351(9) . ?
N5 C25 1.374(9) . ?
N6 C30 1.351(10) . ?
N6 C26 1.380(9) . ?
N7 C39 1.351(10) . ?
N7 C43 1.362(9) . ?
N8 C48 1.332(10) . ?
N8 C44 1.374(9) . ?
N9 C53 1.355(10) . ?
N9 C49 1.364(10) . ?
N10 C54 1.345(10) . ?
N10 C58 1.346(10) . ?
N11 C59 1.352(9) . ?
N11 C63 1.367(9) . ?
N12 C68 1.358(9) . ?
N12 C64 1.366(9) . ?
N13 C81 1.357(10) . ?
N13 C77 1.363(10) . ?
N14 C86 1.342(11) . ?
N14 C82 1.366(10) . ?
N15 C87 1.355(10) . ?
N15 C91 1.383(10) . ?
N16 C96 1.354(10) . ?
N16 C92 1.376(10) . ?
N17 C97 1.317(9) . ?
N17 C101 1.396(9) . ?
N18 C106 1.339(9) . ?
N18 C102 1.377(9) . ?
C1 C2 1.390(11) . ?
C2 C3 1.381(13) . ?
C3 C4 1.384(14) . ?
C4 C5 1.410(11) . ?
C5 C6 1.452(12) . ?
C6 C7 1.399(11) . ?
C7 C8 1.373(13) . ?
C8 C9 1.375(13) . ?
C9 C10 1.417(12) . ?
C11 C12 1.360(12) . ?
C12 C13 1.397(13) . ?
C13 C14 1.374(13) . ?
C14 C15 1.385(12) . ?
C15 C16 1.459(11) . ?
C16 C17 1.387(11) . ?
C17 C18 1.374(12) . ?
C18 C19 1.344(12) . ?
C19 C20 1.410(11) . ?
C21 C22 1.428(11) . ?
C22 C23 1.362(10) . ?
C23 C24 1.411(10) . ?
C24 C25 1.421(10) . ?
C24 C31 1.432(10) . ?
C25 C26 1.443(10) . ?
C26 C27 1.408(10) . ?
C27 C28 1.406(10) . ?
C27 C32 1.436(10) . ?
C28 C29 1.376(10) . ?
C29 C30 1.406(11) . ?
C31 C32 1.376(10) . ?
C33 C34 1.364(10) . ?
C35 C36 1.364(11) . ?
C37 C38 1.437(14) . ?
C39 C40 1.375(11) . ?
C40 C41 1.406(13) . ?
C41 C42 1.356(13) . ?
C42 C43 1.405(10) . ?
C43 C44 1.466(11) . ?
C44 C45 1.416(11) . ?
C45 C46 1.374(12) . ?
C46 C47 1.382(12) . ?
C47 C48 1.407(11) . ?
C49 C50 1.369(11) . ?
C50 C51 1.392(14) . ?
C51 C52 1.368(14) . ?
C52 C53 1.410(12) . ?
C53 C54 1.481(12) . ?
C54 C55 1.405(12) . ?
C55 C56 1.338(13) . ?
C56 C57 1.334(12) . ?
C57 C58 1.378(11) . ?
C59 C60 1.393(10) . ?
C60 C61 1.383(10) . ?
C61 C62 1.401(10) . ?
C62 C63 1.421(10) . ?
C62 C69 1.427(10) . ?
C63 C64 1.432(10) . ?
C64 C65 1.409(10) . ?
C65 C66 1.416(10) . ?
C65 C70 1.449(10) . ?
C66 C67 1.366(10) . ?
C67 C68 1.363(10) . ?
C69 C70 1.379(10) . ?
C71 C72 1.344(10) . ?
C73 C74 1.335(11) . ?
C75 C76 1.518(14) . ?
C77 C78 1.377(12) . ?
C78 C79 1.399(13) . ?
C79 C80 1.353(12) . ?
C80 C81 1.407(12) . ?
C81 C82 1.474(12) . ?
C82 C83 1.372(11) . ?
C83 C84 1.373(13) . ?
C84 C85 1.393(13) . ?
C85 C86 1.377(12) . ?
C87 C88 1.415(12) . ?
C88 C89 1.356(13) . ?
C89 C90 1.395(13) . ?
C90 C91 1.390(11) . ?
C91 C92 1.467(12) . ?
C92 C93 1.383(11) . ?
C93 C94 1.400(12) . ?
C94 C95 1.379(12) . ?
C95 C96 1.387(11) . ?
C97 C98 1.400(11) . ?
C98 C99 1.375(11) . ?
C99 C100 1.405(10) . ?
C100 C101 1.409(10) . ?
C100 C107 1.444(10) . ?
C101 C102 1.421(10) . ?
C102 C103 1.404(10) . ?
C103 C104 1.415(10) . ?
C103 C108 1.450(10) . ?
C104 C105 1.356(11) . ?
C105 C106 1.418(11) . ?
C107 C108 1.354(10) . ?
C109 C110 1.358(10) . ?
C111 C112 1.350(10) . ?
C113 C114 1.515(11) . ?
N1S C2S 1.05(3) . ?
N2S C4S 1.156(19) . ?
N3S C6S 1.157(15) . ?
N4S C8S 1.154(15) . ?
N5S C10S 1.10(2) . ?
N6S C12S 1.30(3) . ?
N7S C14S 1.16(3) . ?
N8S C16S 1.128(11) . ?
N9S C18S 1.20(2) . ?
N10S C20S 1.095(19) . ?
N11S C22S 1.109(11) . ?
N12S C24S 0.93(2) . ?
N13S C26S 1.107(12) . ?
N14S C28S 1.04(3) . ?
C1S C2S 1.55(3) . ?
C3S C4S 1.448(19) . ?
C5S C6S 1.428(16) . ?
C7S C8S 1.631(19) . ?
C9S C10S 1.40(2) . ?
C11S C12S 1.43(3) . ?
C13S C14S 1.24(3) . ?
C15S C16S 1.438(13) . ?
C17S C18S 1.32(2) . ?
C19S C20S 1.42(3) . ?
C21S C22S 1.460(14) . ?
C23S C24S 1.29(3) . ?
C25S C26S 1.489(15) . ?
C27S C28S 1.38(2) . ?
