#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:04:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180167 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106326.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_7106326
loop_
_publ_author_name
'Vaishali Vajpayee'
'Yoon Jung Yang'
'Se Chan Kang'
'Hyunuk Kim'
'In Su Kim'
'Ming Wang'
'Peter J. Stang'
'Ki-Whan Chi'
_publ_section_title
;
 Hexanuclear self-assembled arene-ruthenium nano-prismatic cages:
 potential anticancer agents
;
_journal_name_full               Chem.Commun.
_journal_page_first              5184
_journal_paper_doi               10.1039/c1cc10167f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C154 H136 F18 N6 O31 Ru6 S6'
_chemical_formula_weight         3707.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.548(3)
_cell_length_b                   34.324(7)
_cell_length_c                   34.518(7)
_cell_measurement_reflns_used    25687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.59
_cell_measurement_theta_min      1.07
_cell_volume                     17003(6)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  'Materials Studio 4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.777
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron-PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            90864
_diffrn_reflns_theta_full        33.59
_diffrn_reflns_theta_max         33.59
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.8834
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1897
_refine_ls_number_reflns         25684
_refine_ls_number_restraints     711
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.1225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3420
_refine_ls_wR_factor_ref         0.3731
_reflns_number_gt                13028
_reflns_number_total             25684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10167f.txt
_cod_data_source_block           p21n
_cod_original_cell_volume        17004(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.83742(6) 0.33976(3) 0.15831(3) 0.1105(3) Uani 1 1 d . . .
Ru2 Ru -0.07916(7) 0.71859(3) 0.10201(3) 0.1240(4) Uani 1 1 d . . .
Ru3 Ru 0.29918(7) 0.28209(5) 0.18863(4) 0.1768(6) Uani 1 1 d . . .
Ru4 Ru 0.11777(8) 0.38711(4) -0.32132(3) 0.1565(5) Uani 1 1 d . . .
Ru5 Ru 0.64920(9) 0.47725(4) -0.31731(3) 0.1613(5) Uani 1 1 d D . .
Ru6 Ru 0.41874(8) 0.82540(3) 0.07043(4) 0.1494(5) Uani 1 1 d . . .
O1 O 0.2486(7) 0.3708(3) -0.3024(3) 0.151(3) Uani 1 1 d . . .
O2 O 0.1735(9) 0.4407(3) -0.3358(2) 0.161(3) Uani 1 1 d . . .
O3 O 0.5928(7) 0.4272(3) -0.3024(2) 0.156(3) Uani 1 1 d . . .
O4 O 0.5202(8) 0.4979(3) -0.3374(2) 0.208(5) Uani 1 1 d DU . .
O5 O 0.3975(6) 0.3203(3) 0.2133(2) 0.152(3) Uani 1 1 d U . .
O6 O 0.3946(5) 0.2605(3) 0.1606(3) 0.159(3) Uani 1 1 d . . .
O7 O 0.7490(5) 0.3574(2) 0.1943(2) 0.121(2) Uani 1 1 d . . .
O8 O 0.7308(5) 0.3052(2) 0.1306(2) 0.120(2) Uani 1 1 d . . .
O9 O -0.0386(6) 0.7568(2) 0.0629(2) 0.129(2) Uani 1 1 d . . .
O10 O 0.0548(6) 0.7202(2) 0.1315(2) 0.124(2) Uani 1 1 d . . .
O11 O 0.2902(7) 0.8223(3) 0.0396(3) 0.148(3) Uani 1 1 d . . .
O12 O 0.3723(7) 0.7944(3) 0.1118(3) 0.146(3) Uani 1 1 d . . .
N1A N 0.1309(8) 0.4115(4) -0.2644(3) 0.144(3) Uani 1 1 d . . .
N2A N 0.2816(7) 0.3223(4) 0.1405(4) 0.142(4) Uani 1 1 d . . .
N3A N -0.0258(6) 0.6767(3) 0.0670(3) 0.115(2) Uani 1 1 d . . .
N4A N 0.7728(6) 0.3829(3) 0.1200(2) 0.115(2) Uani 1 1 d . . .
N5A N 0.4373(7) 0.7700(3) 0.0459(3) 0.129(3) Uani 1 1 d . . .
N6A N 0.6205(8) 0.4961(4) -0.2622(3) 0.141(3) Uani 1 1 d . . .
C1A C 0.1734(9) 0.3920(4) -0.2345(4) 0.129(4) Uani 1 1 d . . .
H1AA H 0.1975 0.3670 -0.2392 0.155 Uiso 1 1 calc R . .
C2A C 0.0813(12) 0.4444(4) -0.2579(4) 0.159(5) Uani 1 1 d . . .
H2A H 0.0407 0.4566 -0.2788 0.191 Uiso 1 1 calc R . .
C3A C 0.0922(11) 0.4594(4) -0.2201(4) 0.154(5) Uani 1 1 d . . .
H3AA H 0.0681 0.4845 -0.2160 0.185 Uiso 1 1 calc R . .
C4A C 0.1860(8) 0.4054(3) -0.1957(3) 0.126(3) Uani 1 1 d . . .
H4AA H 0.2263 0.3923 -0.1754 0.151 Uiso 1 1 calc R . .
C5A C 0.1378(9) 0.4384(3) -0.1880(3) 0.122(3) Uani 1 1 d . . .
C6A C 0.1367(8) 0.4516(3) -0.1496(3) 0.114(3) Uani 1 1 d . . .
C7A C 0.1378(7) 0.4612(3) -0.1156(4) 0.120(3) Uani 1 1 d . . .
C8A C 0.2748(9) 0.3089(4) 0.1050(5) 0.140(4) Uani 1 1 d . . .
H8AA H 0.2825 0.2818 0.1008 0.168 Uiso 1 1 calc R . .
C9A C 0.2729(8) 0.3609(5) 0.1482(4) 0.132(4) Uani 1 1 d . . .
H9AA H 0.2802 0.3694 0.1747 0.159 Uiso 1 1 calc R . .
C10A C 0.2554(8) 0.3350(4) 0.0719(4) 0.127(3) Uani 1 1 d . . .
H10A H 0.2506 0.3259 0.0456 0.152 Uiso 1 1 calc R . .
C11A C 0.2537(8) 0.3877(4) 0.1185(4) 0.130(4) Uani 1 1 d . . .
H11A H 0.2474 0.4146 0.1241 0.156 Uiso 1 1 calc R . .
C12A C 0.2439(8) 0.3746(4) 0.0805(4) 0.125(4) Uani 1 1 d . . .
C13A C 0.2187(7) 0.4029(3) 0.0477(3) 0.113(3) Uani 1 1 d . . .
C14A C 0.1979(7) 0.4251(3) 0.0224(3) 0.111(3) Uani 1 1 d . . .
C15A C 0.0179(8) 0.6462(3) 0.0848(3) 0.115(3) Uani 1 1 d . . .
H15A H 0.0292 0.6452 0.1127 0.138 Uiso 1 1 calc R . .
C16A C -0.0442(7) 0.6779(3) 0.0283(3) 0.111(3) Uani 1 1 d . . .
H16A H -0.0761 0.6999 0.0159 0.133 Uiso 1 1 calc R . .
C17A C 0.0475(7) 0.6156(3) 0.0639(3) 0.110(3) Uani 1 1 d . . .
H17A H 0.0797 0.5942 0.0773 0.132 Uiso 1 1 calc R . .
C18A C -0.0180(7) 0.6475(3) 0.0045(3) 0.109(3) Uani 1 1 d . . .
H18A H -0.0331 0.6487 -0.0234 0.130 Uiso 1 1 calc R . .
C19A C 0.0296(7) 0.6166(3) 0.0227(3) 0.108(3) Uani 1 1 d . . .
C20A C 0.0558(7) 0.5845(3) 0.0016(3) 0.106(3) Uani 1 1 d . . .
C21A C 0.0777(7) 0.5539(4) -0.0129(3) 0.112(3) Uani 1 1 d . . .
C22A C 0.1669(6) 0.4529(3) -0.0076(3) 0.100(3) Uani 1 1 d . . .
C23A C 0.1683(6) 0.4448(3) -0.0474(3) 0.099(2) Uani 1 1 d . . .
H23A H 0.1908 0.4203 -0.0547 0.119 Uiso 1 1 calc R . .
C24A C 0.1381(6) 0.4888(3) 0.0026(3) 0.102(3) Uani 1 1 d . . .
H24A H 0.1387 0.4947 0.0296 0.122 Uiso 1 1 calc R . .
C25A C 0.1383(7) 0.4713(3) -0.0749(3) 0.100(3) Uani 1 1 d . . .
C26A C 0.1080(6) 0.5169(3) -0.0258(3) 0.090(2) Uani 1 1 d . . .
C27A C 0.1090(6) 0.5078(3) -0.0641(3) 0.101(3) Uani 1 1 d . . .
H27A H 0.0892 0.5266 -0.0839 0.121 Uiso 1 1 calc R . .
C28A C 0.7536(7) 0.4200(3) 0.1349(3) 0.113(3) Uani 1 1 d . . .
H28A H 0.7664 0.4241 0.1625 0.136 Uiso 1 1 calc R . .
C29A C 0.7506(6) 0.3757(3) 0.0823(3) 0.102(3) Uani 1 1 d . . .
H29A H 0.7600 0.3503 0.0728 0.123 Uiso 1 1 calc R . .
C30A C 0.7179(7) 0.4497(3) 0.1116(3) 0.109(3) Uani 1 1 d . . .
H30A H 0.7084 0.4746 0.1223 0.131 Uiso 1 1 calc R . .
C31A C 0.7118(7) 0.4059(3) 0.0549(3) 0.110(3) Uani 1 1 d . . .
H31A H 0.6989 0.4004 0.0276 0.131 Uiso 1 1 calc R . .
C32A C 0.6937(7) 0.4422(4) 0.0683(3) 0.110(3) Uani 1 1 d . . .
C33A C 0.6608(7) 0.4718(3) 0.0426(3) 0.099(3) Uani 1 1 d . . .
C34A C 0.6329(7) 0.4971(3) 0.0198(3) 0.108(3) Uani 1 1 d . . .
C35A C 0.4851(8) 0.7421(4) 0.0704(3) 0.119(3) Uani 1 1 d . . .
H35A H 0.5053 0.7475 0.0974 0.142 Uiso 1 1 calc R . .
C36A C 0.4078(8) 0.7620(4) 0.0083(4) 0.121(3) Uani 1 1 d . . .
H36A H 0.3730 0.7809 -0.0080 0.146 Uiso 1 1 calc R . .
C37A C 0.5028(7) 0.7066(3) 0.0550(3) 0.112(3) Uani 1 1 d . . .
H37A H 0.5343 0.6875 0.0721 0.135 Uiso 1 1 calc R . .
C38A C 0.4274(8) 0.7261(4) -0.0075(4) 0.126(3) Uani 1 1 d . . .
H38A H 0.4069 0.7209 -0.0346 0.151 Uiso 1 1 calc R . .
C39A C 0.4773(8) 0.6977(4) 0.0164(3) 0.118(3) Uani 1 1 d . . .
C40A C 0.4988(7) 0.6615(4) 0.0007(3) 0.103(3) Uani 1 1 d . . .
C41A C 0.5156(7) 0.6298(4) -0.0122(3) 0.105(3) Uani 1 1 d . . .
C42A C 0.6420(11) 0.4724(5) -0.2317(4) 0.161(5) Uani 1 1 d . . .
H42A H 0.6685 0.4475 -0.2348 0.193 Uiso 1 1 calc R . .
C43A C 0.5836(12) 0.5307(5) -0.2580(4) 0.154(5) Uani 1 1 d . . .
H43A H 0.5713 0.5474 -0.2802 0.185 Uiso 1 1 calc R . .
C44A C 0.6248(9) 0.4848(4) -0.1951(4) 0.144(4) Uani 1 1 d . . .
H44A H 0.6407 0.4674 -0.1736 0.172 Uiso 1 1 calc R . .
C45A C 0.5617(11) 0.5441(4) -0.2217(4) 0.153(5) Uani 1 1 d . . .
H45A H 0.5314 0.5684 -0.2198 0.184 Uiso 1 1 calc R . .
C46A C 0.5875(9) 0.5193(4) -0.1876(3) 0.126(3) Uani 1 1 d . . .
C47A C 0.5734(9) 0.5298(3) -0.1512(4) 0.125(3) Uani 1 1 d . . .
C48A C 0.5655(8) 0.5379(3) -0.1165(4) 0.121(3) Uani 1 1 d . . .
C49A C 0.5996(7) 0.5266(3) -0.0079(4) 0.113(3) Uani 1 1 d . . .
C50A C 0.5705(7) 0.5643(4) 0.0028(3) 0.119(3) Uani 1 1 d . . .
H50A H 0.5715 0.5703 0.0297 0.142 Uiso 1 1 calc R . .
C51A C 0.5412(6) 0.5919(3) -0.0251(3) 0.103(3) Uani 1 1 d . . .
C52A C 0.5377(6) 0.5839(3) -0.0641(3) 0.100(2) Uani 1 1 d . . .
H52A H 0.5179 0.6035 -0.0830 0.120 Uiso 1 1 calc R . .
C53A C 0.5956(7) 0.5189(3) -0.0487(3) 0.104(3) Uani 1 1 d . . .
H53A H 0.6154 0.4943 -0.0569 0.124 Uiso 1 1 calc R . .
C54A C 0.5633(7) 0.5469(4) -0.0766(3) 0.111(3) Uani 1 1 d . . .
C11B C 0.4813(9) 0.3257(4) 0.2055(4) 0.133(4) Uani 1 1 d D . .
C12B C 0.5347(11) 0.3538(4) 0.2298(4) 0.150(5) Uani 1 1 d D . .
H12A H 0.5079 0.3660 0.2500 0.180 Uiso 1 1 calc R . .
C13B C 0.6205(8) 0.3637(4) 0.2254(4) 0.140(4) Uani 1 1 d D . .
H13A H 0.6528 0.3831 0.2419 0.168 Uiso 1 1 calc R . .
C14B C 0.6653(9) 0.3455(3) 0.1960(3) 0.125(3) Uani 1 1 d D . .
C15B C 0.6161(7) 0.3176(3) 0.1708(3) 0.115(3) Uani 1 1 d D . .
C16B C 0.5229(8) 0.3060(4) 0.1760(4) 0.126(4) Uani 1 1 d D . .
C17B C 0.4793(9) 0.2757(4) 0.1559(5) 0.147(5) Uani 1 1 d D . .
C18B C 0.5253(10) 0.2555(4) 0.1256(5) 0.152(5) Uani 1 1 d D . .
H18B H 0.4948 0.2341 0.1114 0.183 Uiso 1 1 calc R . .
C19B C 0.6060(8) 0.2666(4) 0.1186(4) 0.130(4) Uani 1 1 d D . .
H19A H 0.6317 0.2547 0.0980 0.156 Uiso 1 1 calc R . .
C20B C 0.6572(8) 0.2971(3) 0.1415(3) 0.115(3) Uani 1 1 d D . .
C1B C 0.3218(11) 0.3880(4) -0.3040(3) 0.130(4) Uani 1 1 d D . .
C2B C 0.4057(13) 0.3680(5) -0.2882(4) 0.181(7) Uani 1 1 d D . .
H2BA H 0.3984 0.3427 -0.2780 0.217 Uiso 1 1 calc R . .
C3B C 0.4922(11) 0.3805(4) -0.2861(4) 0.148(4) Uani 1 1 d D . .
H3BA H 0.5431 0.3654 -0.2734 0.178 Uiso 1 1 calc R . .
C4B C 0.5075(10) 0.4168(5) -0.3031(4) 0.150(5) Uani 1 1 d D . .
C5B C 0.4295(10) 0.4410(4) -0.3179(3) 0.141(4) Uani 1 1 d D . .
C6B C 0.3360(10) 0.4266(4) -0.3187(4) 0.136(4) Uani 1 1 d D . .
C7B C 0.2607(11) 0.4486(5) -0.3332(4) 0.141(4) Uani 1 1 d D . .
C8B C 0.2769(13) 0.4860(6) -0.3525(4) 0.183(7) Uani 1 1 d D . .
H8B H 0.2251 0.5004 -0.3656 0.220 Uiso 1 1 calc R . .
C9B C 0.3590(13) 0.4994(4) -0.3519(4) 0.157(5) Uani 1 1 d DU . .
H9B H 0.3667 0.5238 -0.3640 0.188 Uiso 1 1 calc R . .
C10B C 0.4407(12) 0.4783(5) -0.3334(5) 0.167(6) Uani 1 1 d DU . .
C21B C 0.0464(11) 0.7705(4) 0.0612(5) 0.146(5) Uani 1 1 d . . .
C22B C 0.1276(9) 0.7641(3) 0.0892(4) 0.117(3) Uani 1 1 d . . .
C23B C 0.0489(12) 0.7951(4) 0.0269(4) 0.141(4) Uani 1 1 d . . .
H23B H -0.0057 0.8013 0.0089 0.169 Uiso 1 1 calc R . .
C24B C 0.1318(12) 0.8079(4) 0.0225(5) 0.142(4) Uani 1 1 d . . .
H24B H 0.1361 0.8206 -0.0016 0.171 Uiso 1 1 calc R . .
C25B C 0.2139(11) 0.8048(4) 0.0494(4) 0.127(3) Uani 1 1 d . . .
C26B C 0.2115(10) 0.7822(4) 0.0828(4) 0.129(4) Uani 1 1 d . . .
C27B C 0.1243(9) 0.7393(4) 0.1225(3) 0.117(3) Uani 1 1 d . . .
C29B C 0.2869(9) 0.7533(5) 0.1457(4) 0.136(4) Uani 1 1 d . . .
H29B H 0.3409 0.7493 0.1649 0.163 Uiso 1 1 calc R . .
C28B C 0.2116(10) 0.7361(4) 0.1518(3) 0.125(3) Uani 1 1 d . . .
H28B H 0.2118 0.7213 0.1750 0.150 Uiso 1 1 calc R . .
C30B C 0.2969(10) 0.7768(4) 0.1145(4) 0.126(4) Uani 1 1 d . . .
C1C C 0.9709(8) 0.3496(4) 0.1368(3) 0.134(3) Uani 1 1 d DU . .
C2C C 0.9411(8) 0.3106(4) 0.1334(3) 0.135(3) Uani 1 1 d DU . .
H2CA H 0.9243 0.2990 0.1066 0.161 Uiso 1 1 calc R . .
C3C C 0.9723(8) 0.3673(3) 0.1749(3) 0.128(3) Uani 1 1 d DU . .
H3CA H 0.9749 0.3963 0.1767 0.153 Uiso 1 1 calc R . .
C4C C 0.9239(8) 0.2893(3) 0.1659(3) 0.127(3) Uani 1 1 d DU . .
H4CA H 0.8940 0.2631 0.1614 0.153 Uiso 1 1 calc R . .
C5C C 0.9507(8) 0.3464(3) 0.2066(3) 0.126(3) Uani 1 1 d DU . .
H5CA H 0.9395 0.3610 0.2305 0.151 Uiso 1 1 calc R . .
C6C C 0.9277(7) 0.3072(3) 0.2033(3) 0.123(2) Uani 1 1 d DU . .
C7C C 0.9031(9) 0.2860(4) 0.2410(3) 0.145(3) Uani 1 1 d DU . .
H7CA H 0.8618 0.3029 0.2544 0.174 Uiso 1 1 calc R . .
C8C C 0.8482(10) 0.2452(4) 0.2252(4) 0.166(5) Uani 1 1 d DU . .
H8CA H 0.8319 0.2308 0.2476 0.249 Uiso 1 1 calc R . .
H8CB H 0.8890 0.2292 0.2117 0.249 Uiso 1 1 calc R . .
H8CC H 0.7913 0.2516 0.2069 0.249 Uiso 1 1 calc R . .
C9C C 0.9961(10) 0.2782(5) 0.2685(4) 0.183(6) Uani 1 1 d DU . .
H9CA H 1.0243 0.3030 0.2781 0.274 Uiso 1 1 calc R . .
H9CB H 1.0385 0.2642 0.2540 0.274 Uiso 1 1 calc R . .
H9CC H 0.9845 0.2624 0.2908 0.274 Uiso 1 1 calc R . .
C10C C 0.9853(8) 0.3748(4) 0.1035(4) 0.157(4) Uani 1 1 d DU . .
H10C H 1.0508 0.3737 0.1001 0.235 Uiso 1 1 calc R . .
H10D H 0.9686 0.4017 0.1088 0.235 Uiso 1 1 calc R . .
H10E H 0.9459 0.3657 0.0794 0.235 Uiso 1 1 calc R . .
C11C C 0.5580(15) 0.8390(7) 0.1073(6) 0.255(6) Uani 1 1 d DU . .
C12C C 0.5643(13) 0.8418(6) 0.0682(6) 0.247(5) Uani 1 1 d DU . .
H12B H 0.6035 0.8219 0.0575 0.297 Uiso 1 1 calc R . .
C13C C 0.4824(14) 0.8619(6) 0.1197(6) 0.255(6) Uani 1 1 d DU . .
H13B H 0.4658 0.8571 0.1463 0.306 Uiso 1 1 calc R . .
C14C C 0.4938(14) 0.8599(6) 0.0407(6) 0.247(5) Uani 1 1 d DU . .
H14A H 0.4921 0.8559 0.0119 0.296 Uiso 1 1 calc R . .
C15C C 0.4280(15) 0.8862(6) 0.0944(7) 0.252(5) Uani 1 1 d DU . .
H15B H 0.3708 0.8966 0.1035 0.302 Uiso 1 1 calc R . .
C16C C 0.4260(16) 0.8849(6) 0.0545(7) 0.262(6) Uani 1 1 d DU . .
C17C C 0.3421(17) 0.9078(6) 0.0273(7) 0.305(7) Uani 1 1 d DU . .
H17B H 0.2786 0.9031 0.0339 0.366 Uiso 1 1 calc R . .
C18C C 0.361(2) 0.8893(9) -0.0168(8) 0.349(11) Uani 1 1 d DU . .
H18C H 0.3154 0.9006 -0.0380 0.524 Uiso 1 1 calc R . .
H18D H 0.3533 0.8610 -0.0168 0.524 Uiso 1 1 calc R . .
H18E H 0.4239 0.8959 -0.0210 0.524 Uiso 1 1 calc R . .
C19C C 0.377(3) 0.9518(6) 0.0314(10) 0.385(14) Uani 1 1 d DU . .
H19B H 0.3674 0.9622 0.0568 0.578 Uiso 1 1 calc R . .
H19C H 0.3416 0.9674 0.0103 0.578 Uiso 1 1 calc R . .
H19D H 0.4434 0.9529 0.0295 0.578 Uiso 1 1 calc R . .
C20C C 0.6236(19) 0.8186(8) 0.1382(7) 0.317(10) Uani 1 1 d DU . .
H20A H 0.6788 0.8349 0.1462 0.476 Uiso 1 1 calc R . .
H20B H 0.6425 0.7938 0.1279 0.476 Uiso 1 1 calc R . .
H20C H 0.5929 0.8137 0.1610 0.476 Uiso 1 1 calc R . .
C31C C 0.0499(13) 0.3310(5) -0.3161(5) 0.206(5) Uani 1 1 d DU . .
C32C C -0.0120(12) 0.3609(6) -0.3137(5) 0.213(5) Uani 1 1 d DU . .
H32A H -0.0352 0.3651 -0.2883 0.255 Uiso 1 1 calc R . .
C33C C 0.0953(13) 0.3315(5) -0.3508(5) 0.214(5) Uani 1 1 d DU . .
H33A H 0.1503 0.3141 -0.3511 0.257 Uiso 1 1 calc R . .
C34C C -0.0282(13) 0.3898(6) -0.3422(5) 0.226(5) Uani 1 1 d DU . .
H34A H -0.0625 0.4137 -0.3361 0.271 Uiso 1 1 calc R . .
C35C C 0.0772(13) 0.3603(6) -0.3796(5) 0.217(5) Uani 1 1 d DU . .
H35B H 0.1204 0.3628 -0.3991 0.260 Uiso 1 1 calc R . .
C36C C 0.0203(14) 0.3912(6) -0.3746(5) 0.234(5) Uani 1 1 d DU . .
C37C C 0.0122(17) 0.4254(7) -0.4068(6) 0.287(7) Uani 1 1 d DU . .
H37B H 0.0719 0.4313 -0.4165 0.344 Uiso 1 1 calc R . .
C38C C -0.0339(19) 0.4638(7) -0.3868(7) 0.281(9) Uani 1 1 d DU . .
H38B H 0.0145 0.4768 -0.3682 0.422 Uiso 1 1 calc R . .
H38C H -0.0839 0.4549 -0.3731 0.422 Uiso 1 1 calc R . .
H38D H -0.0594 0.4822 -0.4076 0.422 Uiso 1 1 calc R . .
C39C C -0.0665(18) 0.4072(7) -0.4392(6) 0.281(8) Uani 1 1 d DU . .
H39A H -0.0868 0.4268 -0.4596 0.422 Uiso 1 1 calc R . .
H39B H -0.1196 0.3993 -0.4270 0.422 Uiso 1 1 calc R . .
H39C H -0.0414 0.3845 -0.4512 0.422 Uiso 1 1 calc R . .
C40C C 0.0751(15) 0.3027(5) -0.2831(5) 0.236(6) Uani 1 1 d DU . .
H40A H 0.0328 0.2803 -0.2870 0.354 Uiso 1 1 calc R . .
H40B H 0.0696 0.3154 -0.2581 0.354 Uiso 1 1 calc R . .
H40C H 0.1394 0.2938 -0.2824 0.354 Uiso 1 1 calc R . .
C41C C -0.2235(9) 0.6939(3) 0.0876(4) 0.134(3) Uani 1 1 d DU . .
C42C C -0.1721(9) 0.6761(4) 0.1227(3) 0.138(3) Uani 1 1 d DU . .
H42B H -0.1564 0.6477 0.1225 0.165 Uiso 1 1 calc R . .
C43C C -0.2279(9) 0.7358(3) 0.0852(4) 0.144(3) Uani 1 1 d DU . .
H43B H -0.2511 0.7495 0.0600 0.173 Uiso 1 1 calc R . .
C44C C -0.1336(9) 0.6987(4) 0.1538(4) 0.147(3) Uani 1 1 d DU . .
H44B H -0.0884 0.6857 0.1748 0.176 Uiso 1 1 calc R . .
C45C C -0.1809(9) 0.7570(4) 0.1204(4) 0.150(3) Uani 1 1 d DU . .
H45B H -0.1717 0.7857 0.1184 0.180 Uiso 1 1 calc R . .
C46C C -0.1388(10) 0.7373(4) 0.1556(4) 0.159(3) Uani 1 1 d DU . .
C47C C -0.0889(12) 0.7633(5) 0.1886(4) 0.187(4) Uani 1 1 d DU . .
H47A H -0.0409 0.7457 0.2035 0.224 Uiso 1 1 calc R . .
C48C C -0.1668(13) 0.7667(6) 0.2167(5) 0.218(7) Uani 1 1 d DU . .
H48A H -0.1426 0.7826 0.2397 0.327 Uiso 1 1 calc R . .
H48B H -0.1823 0.7407 0.2253 0.327 Uiso 1 1 calc R . .
H48C H -0.2229 0.7790 0.2022 0.327 Uiso 1 1 calc R . .
C49C C -0.0320(15) 0.7970(5) 0.1764(6) 0.227(8) Uani 1 1 d DU . .
H49A H 0.0147 0.7869 0.1615 0.340 Uiso 1 1 calc R . .
H49B H -0.0008 0.8105 0.1999 0.340 Uiso 1 1 calc R . .
H49C H -0.0733 0.8151 0.1600 0.340 Uiso 1 1 calc R . .
C50C C -0.2585(9) 0.6695(3) 0.0522(3) 0.132(3) Uani 1 1 d DU . .
H50B H -0.3234 0.6622 0.0526 0.198 Uiso 1 1 calc R . .
H50C H -0.2202 0.6460 0.0526 0.198 Uiso 1 1 calc R . .
H50D H -0.2546 0.6845 0.0284 0.198 Uiso 1 1 calc R . .
C21C C 0.2317(12) 0.2850(6) 0.2369(5) 0.212(5) Uani 1 1 d DU . .
C22C C 0.2844(12) 0.2494(6) 0.2418(5) 0.213(5) Uani 1 1 d DU . .
H22A H 0.3383 0.2465 0.2637 0.255 Uiso 1 1 calc R . .
C23C C 0.1597(10) 0.2904(5) 0.2017(5) 0.191(4) Uani 1 1 d DU . .
H23C H 0.1255 0.3156 0.1962 0.229 Uiso 1 1 calc R . .
C24C C 0.2699(12) 0.2231(5) 0.2117(6) 0.208(5) Uani 1 1 d DU . .
H24C H 0.3212 0.2037 0.2117 0.249 Uiso 1 1 calc R . .
C25C C 0.1623(10) 0.2614(5) 0.1714(5) 0.196(4) Uani 1 1 d DU . .
H25A H 0.1296 0.2669 0.1441 0.235 Uiso 1 1 calc R . .
C26C C 0.2134(11) 0.2258(5) 0.1789(5) 0.196(4) Uani 1 1 d DU . .
C27C C 0.2000(12) 0.1990(5) 0.1432(6) 0.221(5) Uani 1 1 d DU . .
H27B H 0.1965 0.2162 0.1196 0.265 Uiso 1 1 calc R . .
C28C C 0.2901(12) 0.1720(6) 0.1438(6) 0.226(6) Uani 1 1 d DU . .
H28C H 0.3458 0.1884 0.1461 0.339 Uiso 1 1 calc R . .
H28D H 0.2837 0.1569 0.1195 0.339 Uiso 1 1 calc R . .
H28E H 0.2957 0.1542 0.1663 0.339 Uiso 1 1 calc R . .
C29C C 0.1041(12) 0.1758(6) 0.1385(7) 0.251(8) Uani 1 1 d DU . .
H29C H 0.0526 0.1942 0.1384 0.376 Uiso 1 1 calc R . .
H29D H 0.1055 0.1576 0.1604 0.376 Uiso 1 1 calc R . .
H29E H 0.0951 0.1613 0.1137 0.376 Uiso 1 1 calc R . .
C30C C 0.2356(13) 0.3204(6) 0.2619(6) 0.241(6) Uani 1 1 d DU . .
H30C H 0.2003 0.3159 0.2833 0.361 Uiso 1 1 calc R . .
H30D H 0.2086 0.3425 0.2460 0.361 Uiso 1 1 calc R . .
H30E H 0.3007 0.3262 0.2728 0.361 Uiso 1 1 calc R . .
C51C C 0.7926(13) 0.4857(8) -0.3013(7) 0.200(5) Uani 1 1 d U . .
C52C C 0.7548(12) 0.5215(7) -0.3198(6) 0.203(4) Uani 1 1 d U . .
H52B H 0.7562 0.5469 -0.3056 0.243 Uiso 1 1 calc R . .
C53C C 0.7918(13) 0.4466(7) -0.3154(6) 0.210(5) Uani 1 1 d U . .
H53B H 0.8126 0.4236 -0.2984 0.252 Uiso 1 1 calc R . .
C54C C 0.7051(15) 0.5157(8) -0.3591(7) 0.222(5) Uani 1 1 d U . .
H54A H 0.6646 0.5373 -0.3716 0.267 Uiso 1 1 calc R . .
C55C C 0.7290(14) 0.4438(8) -0.3541(6) 0.217(5) Uani 1 1 d U . .
H55A H 0.7055 0.4177 -0.3639 0.261 Uiso 1 1 calc R . .
C56C C 0.6870(18) 0.4782(10) -0.3734(7) 0.231(5) Uani 1 1 d U . .
C57C C 0.6258(18) 0.4677(8) -0.4145(6) 0.267(7) Uani 1 1 d DU . .
H57A H 0.5753 0.4877 -0.4200 0.320 Uiso 1 1 calc R . .
C58C C 0.5784(19) 0.4273(8) -0.4112(7) 0.277(9) Uani 1 1 d DU . .
H58A H 0.5437 0.4277 -0.3892 0.415 Uiso 1 1 calc R . .
H58B H 0.6262 0.4070 -0.4069 0.415 Uiso 1 1 calc R . .
H58C H 0.5354 0.4219 -0.4356 0.415 Uiso 1 1 calc R . .
C59C C 0.686(2) 0.4703(10) -0.4480(7) 0.329(12) Uani 1 1 d DU . .
H59A H 0.7133 0.4964 -0.4482 0.494 Uiso 1 1 calc R . .
H59B H 0.6466 0.4653 -0.4734 0.494 Uiso 1 1 calc R . .
H59C H 0.7360 0.4509 -0.4435 0.494 Uiso 1 1 calc R . .
C60C C 0.8355(17) 0.4899(7) -0.2563(6) 0.251(9) Uani 1 1 d U . .
H60A H 0.9028 0.4942 -0.2536 0.377 Uiso 1 1 calc R . .
H60B H 0.8236 0.4660 -0.2424 0.377 Uiso 1 1 calc R . .
H60C H 0.8066 0.5120 -0.2450 0.377 Uiso 1 1 calc R . .
S1D S 0.6108(2) 0.67937(10) 0.16593(9) 0.1273(9) Uani 1 1 d D . .
F1D F 0.4958(8) 0.6258(3) 0.1837(3) 0.201(4) Uani 1 1 d D . .
F2D F 0.4333(7) 0.6731(3) 0.1464(3) 0.186(3) Uani 1 1 d D . .
F3D F 0.4748(5) 0.6844(3) 0.2060(2) 0.167(3) Uani 1 1 d D . .
O1D O 0.6231(6) 0.6550(2) 0.1326(2) 0.131(2) Uani 1 1 d D . .
O2D O 0.6729(6) 0.6717(3) 0.2016(2) 0.142(3) Uani 1 1 d D . .
O3D O 0.5935(7) 0.7207(2) 0.1546(2) 0.153(3) Uani 1 1 d D . .
C1D C 0.4964(11) 0.6636(7) 0.1773(5) 0.172(7) Uani 1 1 d D . .
S5D S 0.0133(15) 0.9005(6) 0.1476(6) 0.550(7) Uiso 1 1 d D . .
F13D F -0.049(2) 0.8464(10) 0.1017(10) 0.550(7) Uiso 1 1 d D . .
F14D F 0.101(2) 0.8594(10) 0.1024(10) 0.550(7) Uiso 1 1 d D . .
F15D F 0.075(3) 0.8315(9) 0.1529(10) 0.550(7) Uiso 1 1 d D . .
O13D O -0.066(2) 0.8933(11) 0.1694(10) 0.550(7) Uiso 1 1 d D . .
O14D O -0.018(3) 0.9206(10) 0.1094(9) 0.550(7) Uiso 1 1 d D . .
O15D O 0.110(2) 0.9027(11) 0.1711(10) 0.550(7) Uiso 1 1 d D . .
C5D C 0.033(2) 0.8524(9) 0.1236(9) 0.550(7) Uiso 1 1 d D . .
S2D S -0.2890(4) 0.77462(15) -0.02356(16) 0.1798(16) Uani 1 1 d . . .
F4D F -0.1804(9) 0.8182(3) 0.0236(4) 0.224(4) Uani 1 1 d . . .
F5D F -0.1637(10) 0.8243(3) -0.0352(4) 0.237(5) Uani 1 1 d . . .
F6D F -0.2875(9) 0.8517(4) -0.0119(6) 0.294(9) Uani 1 1 d . . .
O4D O -0.2118(8) 0.7452(3) -0.0187(3) 0.179(4) Uani 1 1 d . . .
O5D O -0.3383(10) 0.7800(5) -0.0610(4) 0.236(6) Uani 1 1 d . . .
O6D O -0.3487(8) 0.7715(3) 0.0074(3) 0.182(4) Uani 1 1 d . . .
C2D C -0.2297(16) 0.8179(8) -0.0129(7) 0.210(10) Uani 1 1 d . . .
S3D S -0.1822(4) 0.20068(13) 0.09326(14) 0.1619(13) Uani 1 1 d . . .
F7D F -0.1279(12) 0.1401(3) 0.0593(3) 0.263(7) Uani 1 1 d . . .
F8D F -0.0866(10) 0.1388(3) 0.1182(3) 0.215(4) Uani 1 1 d . . .
F9D F -0.2159(8) 0.1253(3) 0.1018(3) 0.205(4) Uani 1 1 d . . .
O7D O -0.1013(9) 0.2218(4) 0.0818(4) 0.223(5) Uani 1 1 d . . .
O8D O -0.1957(8) 0.2072(3) 0.1331(3) 0.169(3) Uani 1 1 d . . .
O9D O -0.2613(9) 0.1984(3) 0.0668(4) 0.196(4) Uani 1 1 d . . .
C3D C -0.1510(19) 0.1492(7) 0.0904(8) 0.214(9) Uani 1 1 d . . .
S4D S 0.8942(3) 0.36922(17) -0.21072(13) 0.1717(16) Uani 1 1 d D . .
F10D F 0.7334(10) 0.3448(5) -0.2160(5) 0.291(7) Uani 1 1 d D . .
F11D F 0.7456(11) 0.3999(4) -0.1902(4) 0.278(9) Uani 1 1 d D . .
F12D F 0.7907(6) 0.3528(3) -0.1581(3) 0.169(3) Uani 1 1 d D . .
O10D O 0.9629(8) 0.3812(4) -0.1768(4) 0.218(5) Uani 1 1 d D . .
O11D O 0.8805(9) 0.3959(4) -0.2416(3) 0.204(5) Uani 1 1 d D . .
O12D O 0.9040(13) 0.3268(5) -0.2213(4) 0.268(8) Uani 1 1 d D . .
C4D C 0.7877(12) 0.3691(7) -0.1892(5) 0.177(7) Uani 1 1 d D . .
S6D S 1.0148(14) 0.5787(6) -0.2858(6) 0.518(7) Uiso 1 1 d D . .
F16D F 1.1569(19) 0.5561(10) -0.2908(9) 0.518(7) Uiso 1 1 d D . .
F17D F 1.079(2) 0.5574(10) -0.3479(8) 0.518(7) Uiso 1 1 d D . .
F18D F 1.049(2) 0.5126(8) -0.3108(10) 0.518(7) Uiso 1 1 d D . .
O16D O 1.033(3) 0.5563(10) -0.2490(8) 0.518(7) Uiso 1 1 d D . .
O17D O 0.934(2) 0.5952(10) -0.3039(10) 0.518(7) Uiso 1 1 d D . .
O18D O 1.095(2) 0.6110(10) -0.2818(11) 0.518(7) Uiso 1 1 d D . .
C6D C 1.073(2) 0.5457(9) -0.3150(9) 0.518(7) Uiso 1 1 d D . .
O1E O 0.7357(7) 0.3497(3) -0.0265(3) 0.157(3) Uani 1 1 d . . .
C1E C 0.7726(13) 0.3118(5) -0.0285(6) 0.189(6) Uani 1 1 d U . .
H1EA H 0.8233 0.3121 -0.0445 0.227 Uiso 1 1 calc R . .
H1EB H 0.7233 0.2939 -0.0412 0.227 Uiso 1 1 calc R . .
C2E C 0.8119(10) 0.2971(4) 0.0150(5) 0.155(5) Uani 1 1 d . . .
H2EA H 0.8374 0.2708 0.0138 0.232 Uiso 1 1 calc R . .
H2EB H 0.7613 0.2968 0.0305 0.232 Uiso 1 1 calc R . .
H2EC H 0.8612 0.3148 0.0272 0.232 Uiso 1 1 calc R . .
C3E C 0.6993(11) 0.3664(7) -0.0639(4) 0.191(7) Uani 1 1 d . . .
H3EA H 0.6435 0.3516 -0.0760 0.229 Uiso 1 1 calc R . .
H3EB H 0.7465 0.3643 -0.0814 0.229 Uiso 1 1 calc R . .
C4E C 0.6725(13) 0.4102(4) -0.0597(5) 0.177(6) Uani 1 1 d . . .
H4EA H 0.6492 0.4211 -0.0857 0.266 Uiso 1 1 calc R . .
H4EB H 0.7276 0.4249 -0.0476 0.266 Uiso 1 1 calc R . .
H4EC H 0.6240 0.4122 -0.0432 0.266 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0028 '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 -0.0031 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0042 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0055 0.0172 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1497 0.1990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.9454 1.2848 '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
O7 Ru1 O8 87.2(3) . . ?
O7 Ru1 N4A 84.9(3) . . ?
O8 Ru1 N4A 83.6(3) . . ?
O7 Ru1 C2C 164.4(4) . . ?
O8 Ru1 C2C 94.1(4) . . ?
N4A Ru1 C2C 110.7(4) . . ?
O7 Ru1 C5C 88.6(4) . . ?
O8 Ru1 C5C 147.4(3) . . ?
N4A Ru1 C5C 128.2(4) . . ?
C2C Ru1 C5C 81.9(4) . . ?
O7 Ru1 C4C 126.2(4) . . ?
O8 Ru1 C4C 88.5(4) . . ?
N4A Ru1 C4C 147.6(4) . . ?
C2C Ru1 C4C 38.5(4) . . ?
C5C Ru1 C4C 68.3(4) . . ?
O7 Ru1 C3C 110.3(4) . . ?
O8 Ru1 C3C 162.4(4) . . ?
N4A Ru1 C3C 98.7(4) . . ?
C2C Ru1 C3C 68.7(5) . . ?
C5C Ru1 C3C 37.4(3) . . ?
C4C Ru1 C3C 80.3(4) . . ?
O7 Ru1 C6C 94.9(4) . . ?
O8 Ru1 C6C 110.9(4) . . ?
N4A Ru1 C6C 165.5(4) . . ?
C2C Ru1 C6C 70.0(4) . . ?
C5C Ru1 C6C 37.4(4) . . ?
C4C Ru1 C6C 38.6(4) . . ?
C3C Ru1 C6C 67.7(4) . . ?
O7 Ru1 C1C 147.3(4) . . ?
O8 Ru1 C1C 124.5(4) . . ?
N4A Ru1 C1C 90.5(4) . . ?
C2C Ru1 C1C 37.8(4) . . ?
C5C Ru1 C1C 69.0(4) . . ?
C4C Ru1 C1C 68.4(4) . . ?
C3C Ru1 C1C 38.4(4) . . ?
C6C Ru1 C1C 81.8(4) . . ?
O10 Ru2 O9 87.5(3) . . ?
O10 Ru2 N3A 83.9(3) . . ?
O9 Ru2 N3A 83.4(3) . . ?
O10 Ru2 C44C 92.6(4) . . ?
O9 Ru2 C44C 158.2(4) . . ?
N3A Ru2 C44C 118.3(4) . . ?
O10 Ru2 C45C 118.8(4) . . ?
O9 Ru2 C45C 95.1(5) . . ?
N3A Ru2 C45C 157.2(4) . . ?
C44C Ru2 C45C 65.8(5) . . ?
O10 Ru2 C42C 116.5(4) . . ?
O9 Ru2 C42C 155.1(4) . . ?
N3A Ru2 C42C 92.1(4) . . ?
C44C Ru2 C42C 36.6(4) . . ?
C45C Ru2 C42C 79.7(5) . . ?
O10 Ru2 C41C 154.3(4) . . ?
O9 Ru2 C41C 117.3(4) . . ?
N3A Ru2 C41C 92.0(4) . . ?
C44C Ru2 C41C 67.1(5) . . ?
C45C Ru2 C41C 68.4(4) . . ?
C42C Ru2 C41C 38.2(4) . . ?
O10 Ru2 C46C 92.7(4) . . ?
O9 Ru2 C46C 123.5(4) . . ?
N3A Ru2 C46C 152.9(5) . . ?
C44C Ru2 C46C 34.7(4) . . ?
C45C Ru2 C46C 37.9(4) . . ?
C42C Ru2 C46C 65.3(5) . . ?
C41C Ru2 C46C 79.5(5) . . ?
O10 Ru2 C43C 158.1(4) . . ?
O9 Ru2 C43C 91.8(4) . . ?
N3A Ru2 C43C 117.7(4) . . ?
C44C Ru2 C43C 80.1(5) . . ?
C45C Ru2 C43C 39.5(4) . . ?
C42C Ru2 C43C 68.6(5) . . ?
C41C Ru2 C43C 37.6(4) . . ?
C46C Ru2 C43C 69.5(5) . . ?
O6 Ru3 C21C 151.9(6) . . ?
O6 Ru3 O5 86.8(4) . . ?
C21C Ru3 O5 91.4(6) . . ?
O6 Ru3 C25C 116.5(6) . . ?
C21C Ru3 C25C 72.2(6) . . ?
O5 Ru3 C25C 155.2(6) . . ?
O6 Ru3 N2A 82.3(4) . . ?
C21C Ru3 N2A 125.5(7) . . ?
O5 Ru3 N2A 84.0(4) . . ?
C25C Ru3 N2A 90.6(5) . . ?
O6 Ru3 C22C 113.2(5) . . ?
C21C Ru3 C22C 39.3(5) . . ?
O5 Ru3 C22C 97.9(6) . . ?
C25C Ru3 C22C 81.2(6) . . ?
N2A Ru3 C22C 164.4(6) . . ?
O6 Ru3 C23C 156.0(6) . . ?
C21C Ru3 C23C 40.8(5) . . ?
O5 Ru3 C23C 116.6(6) . . ?
C25C Ru3 C23C 39.6(5) . . ?
N2A Ru3 C23C 94.5(5) . . ?
C22C Ru3 C23C 70.7(6) . . ?
O6 Ru3 C24C 91.4(5) . . ?
C21C Ru3 C24C 67.4(6) . . ?
O5 Ru3 C24C 126.7(5) . . ?
C25C Ru3 C24C 64.6(6) . . ?
N2A Ru3 C24C 148.5(7) . . ?
C22C Ru3 C24C 35.9(5) . . ?
C23C Ru3 C24C 78.9(6) . . ?
O6 Ru3 C26C 91.3(5) . . ?
C21C Ru3 C26C 80.8(6) . . ?
O5 Ru3 C26C 159.6(5) . . ?
C25C Ru3 C26C 37.7(5) . . ?
N2A Ru3 C26C 115.9(6) . . ?
C22C Ru3 C26C 64.3(6) . . ?
C23C Ru3 C26C 68.7(6) . . ?
C24C Ru3 C26C 33.0(5) . . ?
O1 Ru4 O2 86.5(4) . . ?
O1 Ru4 N1A 82.5(4) . . ?
O2 Ru4 N1A 84.0(4) . . ?
O1 Ru4 C32C 131.0(6) . . ?
O2 Ru4 C32C 140.9(6) . . ?
N1A Ru4 C32C 90.0(5) . . ?
O1 Ru4 C35C 106.4(6) . . ?
O2 Ru4 C35C 101.8(5) . . ?
N1A Ru4 C35C 169.5(6) . . ?
C32C Ru4 C35C 80.0(6) . . ?
O1 Ru4 C34C 166.2(6) . . ?
O2 Ru4 C34C 106.5(6) . . ?
N1A Ru4 C34C 103.3(6) . . ?
C32C Ru4 C34C 37.9(5) . . ?
C35C Ru4 C34C 66.8(6) . . ?
O1 Ru4 C36C 140.0(6) . . ?
O2 Ru4 C36C 88.0(6) . . ?
N1A Ru4 C36C 136.1(6) . . ?
C32C Ru4 C36C 70.1(6) . . ?
C35C Ru4 C36C 36.9(5) . . ?
C34C Ru4 C36C 38.8(5) . . ?
O1 Ru4 C33C 88.3(6) . . ?
O2 Ru4 C33C 134.0(5) . . ?
N1A Ru4 C33C 140.4(6) . . ?
C32C Ru4 C33C 67.6(6) . . ?
C35C Ru4 C33C 37.3(5) . . ?
C34C Ru4 C33C 79.2(7) . . ?
C36C Ru4 C33C 68.0(6) . . ?
O1 Ru4 C31C 98.4(6) . . ?
O2 Ru4 C31C 170.8(5) . . ?
N1A Ru4 C31C 104.2(5) . . ?
C32C Ru4 C31C 37.1(5) . . ?
C35C Ru4 C31C 69.5(6) . . ?
C34C Ru4 C31C 68.1(6) . . ?
C36C Ru4 C31C 83.3(6) . . ?
C33C Ru4 C31C 39.2(5) . . ?
O4 Ru5 O3 89.6(5) . . ?
O4 Ru5 C51C 150.8(8) . . ?
O3 Ru5 C51C 119.0(7) . . ?
O4 Ru5 C56C 92.7(8) . . ?
O3 Ru5 C56C 115.5(9) . . ?
C51C Ru5 C56C 80.8(10) . . ?
O4 Ru5 N6A 83.8(4) . . ?
O3 Ru5 N6A 83.2(4) . . ?
C51C Ru5 N6A 93.2(7) . . ?
C56C Ru5 N6A 161.0(10) . . ?
O4 Ru5 C55C 122.5(6) . . ?
O3 Ru5 C55C 88.8(7) . . ?
C51C Ru5 C55C 67.9(9) . . ?
C56C Ru5 C55C 39.3(8) . . ?
N6A Ru5 C55C 152.5(7) . . ?
O4 Ru5 C52C 111.4(6) . . ?
O3 Ru5 C52C 158.5(6) . . ?
C51C Ru5 C52C 39.7(7) . . ?
C56C Ru5 C52C 70.0(10) . . ?
N6A Ru5 C52C 93.8(7) . . ?
C55C Ru5 C52C 84.1(9) . . ?
O4 Ru5 C54C 89.2(7) . . ?
O3 Ru5 C54C 152.8(8) . . ?
C51C Ru5 C54C 68.3(8) . . ?
C56C Ru5 C54C 37.5(8) . . ?
N6A Ru5 C54C 123.6(8) . . ?
C55C Ru5 C54C 69.2(9) . . ?
C52C Ru5 C54C 38.5(7) . . ?
O4 Ru5 C53C 161.1(6) . . ?
O3 Ru5 C53C 90.3(6) . . ?
C51C Ru5 C53C 37.4(7) . . ?
C56C Ru5 C53C 70.4(9) . . ?
N6A Ru5 C53C 114.9(7) . . ?
C55C Ru5 C53C 38.6(7) . . ?
C52C Ru5 C53C 71.5(7) . . ?
C54C Ru5 C53C 82.3(8) . . ?
O12 Ru6 O11 87.5(4) . . ?
O12 Ru6 C14C 164.4(7) . . ?
O11 Ru6 C14C 107.4(7) . . ?
O12 Ru6 N5A 83.5(4) . . ?
O11 Ru6 N5A 84.8(4) . . ?
C14C Ru6 N5A 102.1(7) . . ?
O12 Ru6 C13C 84.1(6) . . ?
O11 Ru6 C13C 133.1(6) . . ?
C14C Ru6 C13C 82.1(8) . . ?
N5A Ru6 C13C 139.3(6) . . ?
O12 Ru6 C16C 137.6(7) . . ?
O11 Ru6 C16C 89.7(6) . . ?
C14C Ru6 C16C 40.9(6) . . ?
N5A Ru6 C16C 138.3(7) . . ?
C13C Ru6 C16C 67.6(7) . . ?
O12 Ru6 C11C 94.8(7) . . ?
O11 Ru6 C11C 170.7(6) . . ?
C14C Ru6 C11C 69.7(7) . . ?
N5A Ru6 C11C 104.4(6) . . ?
C13C Ru6 C11C 38.6(5) . . ?
C16C Ru6 C11C 82.5(8) . . ?
O12 Ru6 C12C 127.2(6) . . ?
O11 Ru6 C12C 144.6(6) . . ?
C14C Ru6 C12C 39.1(5) . . ?
N5A Ru6 C12C 91.7(6) . . ?
C13C Ru6 C12C 66.1(7) . . ?
C16C Ru6 C12C 69.9(7) . . ?
C11C Ru6 C12C 35.8(5) . . ?
O12 Ru6 C15C 103.9(6) . . ?
O11 Ru6 C15C 103.9(6) . . ?
C14C Ru6 C15C 68.6(7) . . ?
N5A Ru6 C15C 168.7(6) . . ?
C13C Ru6 C15C 35.8(5) . . ?
C16C Ru6 C15C 36.6(5) . . ?
C11C Ru6 C15C 66.8(7) . . ?
C12C Ru6 C15C 77.0(7) . . ?
C1B O1 Ru4 129.9(10) . . ?
C7B O2 Ru4 125.5(10) . . ?
C4B O3 Ru5 131.8(11) . . ?
Ru5 O4 C10B 123.2(9) . . ?
C11B O5 Ru3 128.7(10) . . ?
C17B O6 Ru3 129.5(10) . . ?
C14B O7 Ru1 129.2(7) . . ?
C20B O8 Ru1 128.2(7) . . ?
C21B O9 Ru2 128.9(10) . . ?
C27B O10 Ru2 128.2(8) . . ?
C25B O11 Ru6 128.7(9) . . ?
C30B O12 Ru6 135.0(9) . . ?
C1A N1A C2A 119.0(11) . . ?
C1A N1A Ru4 119.6(9) . . ?
C2A N1A Ru4 120.4(10) . . ?
C8A N2A C9A 122.4(12) . . ?
C8A N2A Ru3 118.9(11) . . ?
C9A N2A Ru3 118.6(12) . . ?
C15A N3A C16A 119.6(10) . . ?
C15A N3A Ru2 118.0(8) . . ?
C16A N3A Ru2 121.9(8) . . ?
C29A N4A C28A 119.9(9) . . ?
C29A N4A Ru1 120.2(8) . . ?
C28A N4A Ru1 120.0(7) . . ?
C36A N5A C35A 120.1(10) . . ?
C36A N5A Ru6 122.4(9) . . ?
C35A N5A Ru6 117.5(8) . . ?
C43A N6A C42A 120.8(13) . . ?
C43A N6A Ru5 121.3(11) . . ?
C42A N6A Ru5 118.0(11) . . ?
N1A C1A C4A 124.2(12) . . ?
N1A C1A H1AA 117.9 . . ?
C4A C1A H1AA 117.9 . . ?
N1A C2A C3A 118.4(13) . . ?
N1A C2A H2A 120.8 . . ?
C3A C2A H2A 120.8 . . ?
C5A C3A C2A 121.4(13) . . ?
C5A C3A H3AA 119.3 . . ?
C2A C3A H3AA 119.3 . . ?
C5A C4A C1A 117.7(12) . . ?
C5A C4A H4AA 121.2 . . ?
C1A C4A H4AA 121.2 . . ?
C3A C5A C4A 117.5(11) . . ?
C3A C5A C6A 120.3(12) . . ?
C4A C5A C6A 122.2(12) . . ?
C7A C6A C5A 176.4(13) . . ?
C6A C7A C25A 178.3(12) . . ?
N2A C8A C10A 120.0(14) . . ?
N2A C8A H8AA 120.0 . . ?
C10A C8A H8AA 120.0 . . ?
C11A C9A N2A 121.5(12) . . ?
C11A C9A H9AA 119.3 . . ?
N2A C9A H9AA 119.3 . . ?
C8A C10A C12A 116.6(12) . . ?
C8A C10A H10A 121.7 . . ?
C12A C10A H10A 121.7 . . ?
C12A C11A C9A 118.1(13) . . ?
C12A C11A H11A 121.0 . . ?
C9A C11A H11A 121.0 . . ?
C11A C12A C10A 121.4(11) . . ?
C11A C12A C13A 119.2(13) . . ?
C10A C12A C13A 119.4(12) . . ?
C14A C13A C12A 178.9(13) . . ?
C13A C14A C22A 176.3(12) . . ?
N3A C15A C17A 121.8(10) . . ?
N3A C15A H15A 119.1 . . ?
C17A C15A H15A 119.1 . . ?
N3A C16A C18A 122.4(10) . . ?
N3A C16A H16A 118.8 . . ?
C18A C16A H16A 118.8 . . ?
C19A C17A C15A 119.3(10) . . ?
C19A C17A H17A 120.3 . . ?
C15A C17A H17A 120.3 . . ?
C19A C18A C16A 117.9(10) . . ?
C19A C18A H18A 121.0 . . ?
C16A C18A H18A 121.0 . . ?
C17A C19A C18A 118.8(10) . . ?
C17A C19A C20A 119.1(10) . . ?
C18A C19A C20A 122.0(10) . . ?
C21A C20A C19A 172.3(10) . . ?
C20A C21A C26A 174.0(10) . . ?
C24A C22A C23A 119.1(9) . . ?
C24A C22A C14A 119.2(9) . . ?
C23A C22A C14A 121.6(10) . . ?
C25A C23A C22A 120.2(10) . . ?
C25A C23A H23A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
C22A C24A C26A 121.0(9) . . ?
C22A C24A H24A 119.5 . . ?
C26A C24A H24A 119.5 . . ?
C23A C25A C27A 120.2(9) . . ?
C23A C25A C7A 118.3(9) . . ?
C27A C25A C7A 121.5(10) . . ?
C24A C26A C27A 118.2(9) . . ?
C24A C26A C21A 118.0(8) . . ?
C27A C26A C21A 123.8(9) . . ?
C25A C27A C26A 121.2(10) . . ?
C25A C27A H27A 119.4 . . ?
C26A C27A H27A 119.4 . . ?
N4A C28A C30A 122.9(10) . . ?
N4A C28A H28A 118.6 . . ?
C30A C28A H28A 118.6 . . ?
N4A C29A C31A 121.1(9) . . ?
N4A C29A H29A 119.5 . . ?
C31A C29A H29A 119.5 . . ?
C28A C30A C32A 117.9(10) . . ?
C28A C30A H30A 121.0 . . ?
C32A C30A H30A 121.0 . . ?
C32A C31A C29A 120.4(9) . . ?
C32A C31A H31A 119.8 . . ?
C29A C31A H31A 119.8 . . ?
C31A C32A C33A 121.3(10) . . ?
C31A C32A C30A 117.6(10) . . ?
C33A C32A C30A 120.9(10) . . ?
C34A C33A C32A 178.8(12) . . ?
C33A C34A C49A 178.8(12) . . ?
C37A C35A N5A 119.0(10) . . ?
C37A C35A H35A 120.5 . . ?
N5A C35A H35A 120.5 . . ?
N5A C36A C38A 120.7(11) . . ?
N5A C36A H36A 119.6 . . ?
C38A C36A H36A 119.6 . . ?
C39A C37A C35A 122.9(12) . . ?
C39A C37A H37A 118.5 . . ?
C35A C37A H37A 118.5 . . ?
C39A C38A C36A 120.2(11) . . ?
C39A C38A H38A 119.9 . . ?
C36A C38A H38A 119.9 . . ?
C38A C39A C37A 116.9(11) . . ?
C38A C39A C40A 120.8(10) . . ?
C37A C39A C40A 122.3(11) . . ?
C41A C40A C39A 178.2(11) . . ?
C40A C41A C51A 175.9(11) . . ?
C44A C42A N6A 118.5(14) . . ?
C44A C42A H42A 120.7 . . ?
N6A C42A H42A 120.7 . . ?
N6A C43A C45A 122.9(13) . . ?
N6A C43A H43A 118.6 . . ?
C45A C43A H43A 118.6 . . ?
C42A C44A C46A 125.5(14) . . ?
C42A C44A H44A 117.3 . . ?
C46A C44A H44A 117.3 . . ?
C43A C45A C46A 117.4(13) . . ?
C43A C45A H45A 121.3 . . ?
C46A C45A H45A 121.3 . . ?
C47A C46A C44A 122.6(12) . . ?
C47A C46A C45A 122.5(12) . . ?
C44A C46A C45A 114.8(11) . . ?
C48A C47A C46A 175.6(14) . . ?
C47A C48A C54A 176.1(12) . . ?
C34A C49A C50A 123.6(11) . . ?
C34A C49A C53A 119.1(10) . . ?
C50A C49A C53A 117.3(10) . . ?
C51A C50A C49A 121.1(11) . . ?
C51A C50A H50A 119.4 . . ?
C49A C50A H50A 119.4 . . ?
C50A C51A C52A 120.7(10) . . ?
C50A C51A C41A 118.2(10) . . ?
C52A C51A C41A 121.1(10) . . ?
C51A C52A C54A 121.0(10) . . ?
C51A C52A H52A 119.5 . . ?
C54A C52A H52A 119.5 . . ?
C54A C53A C49A 120.9(10) . . ?
C54A C53A H53A 119.6 . . ?
C49A C53A H53A 119.6 . . ?
C52A C54A C53A 119.0(10) . . ?
C52A C54A C48A 123.0(10) . . ?
C53A C54A C48A 117.8(11) . . ?
O5 C11B C16B 126.6(13) . . ?
O5 C11B C12B 114.4(13) . . ?
C16B C11B C12B 119.0(11) . . ?
C13B C12B C11B 122.5(13) . . ?
C13B C12B H12A 118.7 . . ?
C11B C12B H12A 118.7 . . ?
C12B C13B C14B 121.1(13) . . ?
C12B C13B H13A 119.5 . . ?
C14B C13B H13A 119.5 . . ?
O7 C14B C15B 125.0(10) . . ?
O7 C14B C13B 115.8(11) . . ?
C15B C14B C13B 119.2(11) . . ?
C14B C15B C16B 120.1(11) . . ?
C14B C15B C20B 122.6(9) . . ?
C16B C15B C20B 117.0(11) . . ?
C17B C16B C11B 120.6(11) . . ?
C17B C16B C15B 121.3(12) . . ?
C11B C16B C15B 117.9(12) . . ?
O6 C17B C16B 126.0(14) . . ?
O6 C17B C18B 114.8(14) . . ?
C16B C17B C18B 119.2(11) . . ?
C19B C18B C17B 121.0(13) . . ?
C19B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C18B C19B C20B 120.9(12) . . ?
C18B C19B H19A 119.5 . . ?
C20B C19B H19A 119.5 . . ?
O8 C20B C15B 126.1(10) . . ?
O8 C20B C19B 113.3(10) . . ?
C15B C20B C19B 120.3(10) . . ?
O1 C1B C2B 116.4(14) . . ?
O1 C1B C6B 129.2(13) . . ?
C2B C1B C6B 114.4(14) . . ?
C3B C2B C1B 127.7(16) . . ?
C3B C2B H2BA 116.2 . . ?
C1B C2B H2BA 116.2 . . ?
C2B C3B C4B 118.5(14) . . ?
C2B C3B H3BA 120.7 . . ?
C4B C3B H3BA 120.7 . . ?
O3 C4B C5B 123.4(15) . . ?
O3 C4B C3B 117.0(14) . . ?
C5B C4B C3B 119.5(13) . . ?
C4B C5B C6B 119.9(13) . . ?
C4B C5B C10B 122.0(13) . . ?
C6B C5B C10B 118.0(13) . . ?
C5B C6B C1B 119.6(13) . . ?
C5B C6B C7B 121.3(14) . . ?
C1B C6B C7B 119.1(13) . . ?
O2 C7B C8B 112.2(15) . . ?
O2 C7B C6B 129.6(15) . . ?
C8B C7B C6B 118.0(13) . . ?
C9B C8B C7B 121.4(14) . . ?
C9B C8B H8B 119.3 . . ?
C7B C8B H8B 119.3 . . ?
C8B C9B C10B 121.7(15) . . ?
C8B C9B H9B 119.1 . . ?
C10B C9B H9B 119.1 . . ?
C5B C10B C9B 119.0(14) . . ?
C5B C10B O4 129.8(15) . . ?
C9B C10B O4 110.9(14) . . ?
O9 C21B C22B 126.3(15) . . ?
O9 C21B C23B 112.8(15) . . ?
C22B C21B C23B 120.9(13) . . ?
C21B C22B C27B 120.2(13) . . ?
C21B C22B C26B 118.0(13) . . ?
C27B C22B C26B 121.7(12) . . ?
C24B C23B C21B 115.6(15) . . ?
C24B C23B H23B 122.2 . . ?
C21B C23B H23B 122.2 . . ?
C23B C24B C25B 127.0(15) . . ?
C23B C24B H24B 116.5 . . ?
C25B C24B H24B 116.5 . . ?
C24B C25B O11 116.7(13) . . ?
C24B C25B C26B 117.3(14) . . ?
O11 C25B C26B 125.9(13) . . ?
C22B C26B C30B 117.1(13) . . ?
C22B C26B C25B 120.7(14) . . ?
C30B C26B C25B 122.2(13) . . ?
O10 C27B C22B 128.7(12) . . ?
O10 C27B C28B 114.6(11) . . ?
C22B C27B C28B 116.6(12) . . ?
C28B C29B C30B 126.7(13) . . ?
C28B C29B H29B 116.7 . . ?
C30B C29B H29B 116.7 . . ?
C29B C28B C27B 120.5(13) . . ?
C29B C28B H28B 119.7 . . ?
C27B C28B H28B 119.7 . . ?
O12 C30B C29B 122.7(13) . . ?
O12 C30B C26B 120.1(13) . . ?
C29B C30B C26B 117.1(13) . . ?
C2C C1C C3C 115.9(9) . . ?
C2C C1C C10C 124.8(12) . . ?
C3C C1C C10C 118.5(11) . . ?
C2C C1C Ru1 67.0(7) . . ?
C3C C1C Ru1 69.1(6) . . ?
C10C C1C Ru1 126.3(8) . . ?
C1C C2C C4C 121.6(11) . . ?
C1C C2C Ru1 75.2(7) . . ?
C4C C2C Ru1 71.7(7) . . ?
C1C C2C H2CA 119.0 . . ?
C4C C2C H2CA 119.0 . . ?
Ru1 C2C H2CA 119.0 . . ?
C5C C3C C1C 122.0(10) . . ?
C5C C3C Ru1 70.8(6) . . ?
C1C C3C Ru1 72.5(7) . . ?
C5C C3C H3CA 118.3 . . ?
C1C C3C H3CA 118.3 . . ?
Ru1 C3C H3CA 118.3 . . ?
C6C C4C C2C 121.2(11) . . ?
C6C C4C Ru1 72.2(7) . . ?
C2C C4C Ru1 69.8(7) . . ?
C6C C4C H4CA 118.6 . . ?
C2C C4C H4CA 118.6 . . ?
Ru1 C4C H4CA 118.6 . . ?
C3C C5C C6C 121.2(11) . . ?
C3C C5C Ru1 71.7(6) . . ?
C6C C5C Ru1 71.9(6) . . ?
C3C C5C H5CA 118.9 . . ?
C6C C5C H5CA 118.9 . . ?
Ru1 C5C H5CA 118.9 . . ?
C5C C6C C4C 117.8(9) . . ?
C5C C6C C7C 117.5(10) . . ?
C4C C6C C7C 124.6(10) . . ?
C5C C6C Ru1 70.7(6) . . ?
C4C C6C Ru1 69.2(6) . . ?
C7C C6C Ru1 129.3(7) . . ?
C9C C7C C6C 106.9(9) . . ?
C9C C7C C8C 112.5(11) . . ?
C6C C7C C8C 106.2(9) . . ?
C9C C7C H7CA 110.4 . . ?
C6C C7C H7CA 110.4 . . ?
C8C C7C H7CA 110.4 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C9C H9CA 109.5 . . ?
C7C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
C7C C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C1C C10C H10C 109.5 . . ?
C1C C10C H10D 109.5 . . ?
H10C C10C H10D 109.5 . . ?
C1C C10C H10E 109.5 . . ?
H10C C10C H10E 109.5 . . ?
H10D C10C H10E 109.5 . . ?
C12C C11C C13C 114.9(16) . . ?
C12C C11C C20C 127.1(15) . . ?
C13C C11C C20C 117.8(14) . . ?
C12C C11C Ru6 70.0(12) . . ?
C13C C11C Ru6 68.2(12) . . ?
C20C C11C Ru6 136(2) . . ?
C11C C12C C14C 122.1(17) . . ?
C11C C12C Ru6 74.2(13) . . ?
C14C C12C Ru6 62.8(10) . . ?
C11C C12C H12B 116.5 . . ?
C14C C12C H12B 116.5 . . ?
Ru6 C12C H12B 116.5 . . ?
C15C C13C C11C 121.7(17) . . ?
C15C C13C Ru6 74.2(13) . . ?
C11C C13C Ru6 73.2(12) . . ?
C15C C13C H13B 119.0 . . ?
C11C C13C H13B 119.0 . . ?
Ru6 C13C H13B 119.0 . . ?
C16C C14C C12C 119.7(17) . . ?
C16C C14C Ru6 74.0(11) . . ?
C12C C14C Ru6 78.2(12) . . ?
C16C C14C H14A 120.1 . . ?
C12C C14C H14A 120.1 . . ?
Ru6 C14C H14A 120.1 . . ?
C13C C15C C16C 122.3(17) . . ?
C13C C15C Ru6 70.0(12) . . ?
C16C C15C Ru6 66.9(12) . . ?
C13C C15C H15B 116.3 . . ?
C16C C15C H15B 116.3 . . ?
Ru6 C15C H15B 116.3 . . ?
C15C C16C C14C 116.5(16) . . ?
C15C C16C C17C 117.1(19) . . ?
C14C C16C C17C 126.1(18) . . ?
C15C C16C Ru6 76.5(13) . . ?
C14C C16C Ru6 65.1(10) . . ?
C17C C16C Ru6 123.6(15) . . ?
C19C C17C C16C 102.2(17) . . ?
C19C C17C C18C 109(2) . . ?
C16C C17C C18C 97.0(16) . . ?
C19C C17C H17B 115.3 . . ?
C16C C17C H17B 115.3 . . ?
C18C C17C H17B 115.3 . . ?
C17C C18C H18C 109.5 . . ?
C17C C18C H18D 109.5 . . ?
H18C C18C H18D 109.5 . . ?
C17C C18C H18E 109.5 . . ?
H18C C18C H18E 109.5 . . ?
H18D C18C H18E 109.5 . . ?
C17C C19C H19B 109.5 . . ?
C17C C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
C17C C19C H19D 109.5 . . ?
H19B C19C H19D 109.5 . . ?
H19C C19C H19D 109.5 . . ?
C11C C20C H20A 109.5 . . ?
C11C C20C H20B 109.5 . . ?
H20A C20C H20B 109.5 . . ?
C11C C20C H20C 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
C32C C31C C40C 121.3(15) . . ?
C32C C31C C33C 115.4(15) . . ?
C40C C31C C33C 123.0(16) . . ?
C32C C31C Ru4 69.9(10) . . ?
C40C C31C Ru4 125.2(13) . . ?
C33C C31C Ru4 69.6(9) . . ?
C31C C32C C34C 121.8(15) . . ?
C31C C32C Ru4 73.0(11) . . ?
C34C C32C Ru4 70.4(12) . . ?
C31C C32C H32A 118.5 . . ?
C34C C32C H32A 118.5 . . ?
Ru4 C32C H32A 118.5 . . ?
C35C C33C C31C 122.3(15) . . ?
C35C C33C Ru4 72.9(10) . . ?
C31C C33C Ru4 71.2(9) . . ?
C35C C33C H33A 118.2 . . ?
C31C C33C H33A 118.2 . . ?
Ru4 C33C H33A 118.2 . . ?
C32C C34C C36C 122.3(16) . . ?
C32C C34C Ru4 71.7(12) . . ?
C36C C34C Ru4 70.8(11) . . ?
C32C C34C H34A 117.9 . . ?
C36C C34C H34A 117.9 . . ?
Ru4 C34C H34A 117.9 . . ?
C36C C35C C33C 120.4(14) . . ?
C36C C35C Ru4 68.9(10) . . ?
C33C C35C Ru4 69.8(10) . . ?
C36C C35C H35B 118.4 . . ?
C33C C35C H35B 118.4 . . ?
Ru4 C35C H35B 118.4 . . ?
C35C C36C C37C 117.1(16) . . ?
C35C C36C C34C 117.4(15) . . ?
C37C C36C C34C 125.5(17) . . ?
C35C C36C Ru4 74.2(11) . . ?
C37C C36C Ru4 127.3(14) . . ?
C34C C36C Ru4 70.4(11) . . ?
C38C C37C C36C 106.2(16) . . ?
C38C C37C C39C 107.9(18) . . ?
C36C C37C C39C 99.4(16) . . ?
C38C C37C H37B 114.1 . . ?
C36C C37C H37B 114.1 . . ?
C39C C37C H37B 114.1 . . ?
C37C C38C H38B 109.5 . . ?
C37C C38C H38C 109.5 . . ?
H38B C38C H38C 109.5 . . ?
C37C C38C H38D 109.5 . . ?
H38B C38C H38D 109.5 . . ?
H38C C38C H38D 109.5 . . ?
C37C C39C H39A 109.5 . . ?
C37C C39C H39B 109.5 . . ?
H39A C39C H39B 109.5 . . ?
C37C C39C H39C 109.5 . . ?
H39A C39C H39C 109.5 . . ?
H39B C39C H39C 109.5 . . ?
C31C C40C H40A 109.5 . . ?
C31C C40C H40B 109.5 . . ?
H40A C40C H40B 109.5 . . ?
C31C C40C H40C 109.5 . . ?
H40A C40C H40C 109.5 . . ?
H40B C40C H40C 109.5 . . ?
C42C C41C C43C 118.8(11) . . ?
C42C C41C C50C 120.3(10) . . ?
C43C C41C C50C 120.3(11) . . ?
C42C C41C Ru2 68.8(7) . . ?
C43C C41C Ru2 70.6(7) . . ?
C50C C41C Ru2 124.8(8) . . ?
C44C C42C C41C 120.3(12) . . ?
C44C C42C Ru2 71.4(8) . . ?
C41C C42C Ru2 73.0(7) . . ?
C44C C42C H42B 119.5 . . ?
C41C C42C H42B 119.5 . . ?
Ru2 C42C H42B 119.5 . . ?
C45C C43C C41C 115.6(12) . . ?
C45C C43C Ru2 67.6(7) . . ?
C41C C43C Ru2 71.8(7) . . ?
C45C C43C H43B 121.8 . . ?
C41C C43C H43B 121.8 . . ?
Ru2 C43C H43B 121.8 . . ?
C46C C44C C42C 125.6(14) . . ?
C46C C44C Ru2 76.0(8) . . ?
C42C C44C Ru2 72.0(7) . . ?
C46C C44C H44B 116.7 . . ?
C42C C44C H44B 116.7 . . ?
Ru2 C44C H44B 116.7 . . ?
C46C C45C C43C 122.5(12) . . ?
C46C C45C Ru2 75.1(7) . . ?
C43C C45C Ru2 72.9(7) . . ?
C46C C45C H45B 118.6 . . ?
C43C C45C H45B 118.6 . . ?
Ru2 C45C H45B 118.6 . . ?
C44C C46C C45C 116.7(12) . . ?
C44C C46C C47C 126.2(15) . . ?
C45C C46C C47C 116.0(13) . . ?
C44C C46C Ru2 69.3(7) . . ?
C45C C46C Ru2 67.0(7) . . ?
C47C C46C Ru2 125.1(10) . . ?
C49C C47C C46C 116.7(13) . . ?
C49C C47C C48C 125.4(14) . . ?
C46C C47C C48C 101.3(11) . . ?
C49C C47C H47A 103.6 . . ?
C46C C47C H47A 103.6 . . ?
C48C C47C H47A 103.6 . . ?
C47C C48C H48A 109.5 . . ?
C47C C48C H48B 109.5 . . ?
H48A C48C H48B 109.5 . . ?
C47C C48C H48C 109.5 . . ?
H48A C48C H48C 109.5 . . ?
H48B C48C H48C 109.5 . . ?
C47C C49C H49A 109.5 . . ?
C47C C49C H49B 109.5 . . ?
H49A C49C H49B 109.5 . . ?
C47C C49C H49C 109.5 . . ?
H49A C49C H49C 109.5 . . ?
H49B C49C H49C 109.5 . . ?
C41C C50C H50B 109.5 . . ?
C41C C50C H50C 109.5 . . ?
H50B C50C H50C 109.5 . . ?
C41C C50C H50D 109.5 . . ?
H50B C50C H50D 109.5 . . ?
H50C C50C H50D 109.5 . . ?
C22C C21C C30C 131.1(18) . . ?
C22C C21C C23C 119.7(15) . . ?
C30C C21C C23C 109.1(16) . . ?
C22C C21C Ru3 74.9(10) . . ?
C30C C21C Ru3 121.9(12) . . ?
C23C C21C Ru3 73.2(8) . . ?
C21C C22C C24C 117.3(16) . . ?
C21C C22C Ru3 65.8(9) . . ?
C24C C22C Ru3 74.0(10) . . ?
C21C C22C H22A 120.8 . . ?
C24C C22C H22A 120.8 . . ?
Ru3 C22C H22A 120.8 . . ?
C25C C23C C21C 114.0(15) . . ?
C25C C23C Ru3 67.8(9) . . ?
C21C C23C Ru3 66.0(8) . . ?
C25C C23C H23C 121.9 . . ?
C21C C23C H23C 121.9 . . ?
Ru3 C23C H23C 121.9 . . ?
C26C C24C C22C 128.1(18) . . ?
C26C C24C Ru3 75.8(10) . . ?
C22C C24C Ru3 70.1(10) . . ?
C26C C24C H24C 114.7 . . ?
C22C C24C H24C 114.7 . . ?
Ru3 C24C H24C 114.7 . . ?
C26C C25C C23C 121.9(15) . . ?
C26C C25C Ru3 78.3(9) . . ?
C23C C25C Ru3 72.6(9) . . ?
C26C C25C H25A 119.0 . . ?
C23C C25C H25A 119.0 . . ?
Ru3 C25C H25A 119.0 . . ?
C24C C26C C25C 117.3(17) . . ?
C24C C26C C27C 130.2(18) . . ?
C25C C26C C27C 111.9(16) . . ?
C24C C26C Ru3 71.2(10) . . ?
C25C C26C Ru3 64.0(9) . . ?
C27C C26C Ru3 128.3(12) . . ?
C26C C27C C29C 112.3(16) . . ?
C26C C27C C28C 110.0(15) . . ?
C29C C27C C28C 114.4(15) . . ?
C26C C27C H27B 106.5 . . ?
C29C C27C H27B 106.5 . . ?
C28C C27C H27B 106.5 . . ?
C27C C28C H28C 109.5 . . ?
C27C C28C H28D 109.5 . . ?
H28C C28C H28D 109.5 . . ?
C27C C28C H28E 109.5 . . ?
H28C C28C H28E 109.5 . . ?
H28D C28C H28E 109.5 . . ?
C27C C29C H29C 109.5 . . ?
C27C C29C H29D 109.5 . . ?
H29C C29C H29D 109.5 . . ?
C27C C29C H29E 109.5 . . ?
H29C C29C H29E 109.5 . . ?
H29D C29C H29E 109.5 . . ?
C21C C30C H30C 109.5 . . ?
C21C C30C H30D 109.5 . . ?
H30C C30C H30D 109.5 . . ?
C21C C30C H30E 109.5 . . ?
H30C C30C H30E 109.5 . . ?
H30D C30C H30E 109.5 . . ?
C52C C51C C53C 132(2) . . ?
C52C C51C C60C 115(2) . . ?
C53C C51C C60C 113(2) . . ?
C52C C51C Ru5 73.2(11) . . ?
C53C C51C Ru5 80.1(13) . . ?
C60C C51C Ru5 119.2(14) . . ?
C51C C52C C54C 113(2) . . ?
C51C C52C Ru5 67.1(11) . . ?
C54C C52C Ru5 72.0(13) . . ?
C51C C52C H52B 123.2 . . ?
C54C C52C H52B 123.2 . . ?
Ru5 C52C H52B 123.2 . . ?
C51C C53C C55C 109(2) . . ?
C51C C53C Ru5 62.6(12) . . ?
C55C C53C Ru5 65.7(12) . . ?
C51C C53C H53B 123.9 . . ?
C55C C53C H53B 123.9 . . ?
Ru5 C53C H53B 123.9 . . ?
C56C C54C C52C 120(3) . . ?
C56C C54C Ru5 67.0(14) . . ?
C52C C54C Ru5 69.5(12) . . ?
C56C C54C H54A 118.1 . . ?
C52C C54C H54A 118.1 . . ?
Ru5 C54C H54A 118.1 . . ?
C56C C55C C53C 121(3) . . ?
C56C C55C Ru5 67.2(14) . . ?
C53C C55C Ru5 75.7(13) . . ?
C56C C55C H55A 118.9 . . ?
C53C C55C H55A 118.9 . . ?
Ru5 C55C H55A 118.9 . . ?
C54C C56C C55C 124(3) . . ?
C54C C56C C57C 125(3) . . ?
C55C C56C C57C 111(3) . . ?
C54C C56C Ru5 75.5(16) . . ?
C55C C56C Ru5 73.4(13) . . ?
C57C C56C Ru5 128.9(16) . . ?
C56C C57C C58C 109(2) . . ?
C56C C57C C59C 110(2) . . ?
C58C C57C C59C 114(2) . . ?
C56C C57C H57A 107.6 . . ?
C58C C57C H57A 107.6 . . ?
C59C C57C H57A 107.6 . . ?
C57C C58C H58A 109.5 . . ?
C57C C58C H58B 109.5 . . ?
H58A C58C H58B 109.5 . . ?
C57C C58C H58C 109.5 . . ?
H58A C58C H58C 109.5 . . ?
H58B C58C H58C 109.5 . . ?
C57C C59C H59A 109.5 . . ?
C57C C59C H59B 109.5 . . ?
H59A C59C H59B 109.5 . . ?
C57C C59C H59C 109.5 . . ?
H59A C59C H59C 109.5 . . ?
H59B C59C H59C 109.5 . . ?
C51C C60C H60A 109.5 . . ?
C51C C60C H60B 109.5 . . ?
H60A C60C H60B 109.5 . . ?
C51C C60C H60C 109.5 . . ?
H60A C60C H60C 109.5 . . ?
H60B C60C H60C 109.5 . . ?
O2D S1D O1D 115.6(5) . . ?
O2D S1D O3D 117.4(5) . . ?
O1D S1D O3D 112.3(5) . . ?
O2D S1D C1D 103.1(7) . . ?
O1D S1D C1D 103.3(6) . . ?
O3D S1D C1D 102.5(9) . . ?
F3D C1D F2D 104.7(16) . . ?
F3D C1D F1D 113.9(17) . . ?
F2D C1D F1D 110.8(15) . . ?
F3D C1D S1D 109.7(12) . . ?
F2D C1D S1D 106.6(13) . . ?
F1D C1D S1D 110.7(13) . . ?
O15D S5D O13D 118(2) . . ?
O15D S5D O14D 125(2) . . ?
O13D S5D O14D 112(2) . . ?
O15D S5D C5D 94.9(18) . . ?
O13D S5D C5D 105.2(19) . . ?
O14D S5D C5D 93.6(17) . . ?
F15D C5D F14D 103(3) . . ?
F15D C5D F13D 129(3) . . ?
F14D C5D F13D 113(3) . . ?
F15D C5D S5D 103(2) . . ?
F14D C5D S5D 105(2) . . ?
F13D C5D S5D 102(2) . . ?
O5D S2D O6D 113.9(9) . . ?
O5D S2D O4D 117.4(9) . . ?
O6D S2D O4D 112.6(7) . . ?
O5D S2D C2D 104.4(10) . . ?
O6D S2D C2D 103.9(11) . . ?
O4D S2D C2D 102.5(12) . . ?
F5D C2D F4D 102.3(16) . . ?
F5D C2D F6D 110.8(18) . . ?
F4D C2D F6D 101(2) . . ?
F5D C2D S2D 113(2) . . ?
F4D C2D S2D 112.3(16) . . ?
F6D C2D S2D 115.2(16) . . ?
O9D S3D O8D 114.9(8) . . ?
O9D S3D O7D 118.2(8) . . ?
O8D S3D O7D 114.5(8) . . ?
O9D S3D C3D 95.7(11) . . ?
O8D S3D C3D 106.1(9) . . ?
O7D S3D C3D 103.9(10) . . ?
F8D C3D F7D 108(2) . . ?
F8D C3D F9D 94.2(15) . . ?
F7D C3D F9D 114(3) . . ?
F8D C3D S3D 113(2) . . ?
F7D C3D S3D 113.8(14) . . ?
F9D C3D S3D 112.1(18) . . ?
O11D S4D O12D 117.0(8) . . ?
O11D S4D O10D 114.7(8) . . ?
O12D S4D O10D 112.6(10) . . ?
O11D S4D C4D 106.7(9) . . ?
O12D S4D C4D 102.5(10) . . ?
O10D S4D C4D 100.9(7) . . ?
F11D C4D F12D 111.7(15) . . ?
F11D C4D F10D 105.8(18) . . ?
F12D C4D F10D 104.3(19) . . ?
F11D C4D S4D 116.4(17) . . ?
F12D C4D S4D 117.0(14) . . ?
F10D C4D S4D 99.2(12) . . ?
O17D S6D O16D 129(2) . . ?
O17D S6D O18D 108(2) . . ?
O16D S6D O18D 105(2) . . ?
O17D S6D C6D 117(2) . . ?
O16D S6D C6D 97.0(17) . . ?
O18D S6D C6D 94.7(16) . . ?
F18D C6D F17D 119(3) . . ?
F18D C6D F16D 114(3) . . ?
F17D C6D F16D 107(3) . . ?
F18D C6D S6D 111(2) . . ?
F17D C6D S6D 115(3) . . ?
F16D C6D S6D 87.1(18) . . ?
C1E O1E C3E 114.3(14) . . ?
O1E C1E C2E 108.9(13) . . ?
O1E C1E H1EA 109.9 . . ?
C2E C1E H1EA 109.9 . . ?
O1E C1E H1EB 109.9 . . ?
C2E C1E H1EB 109.9 . . ?
H1EA C1E H1EB 108.3 . . ?
C1E C2E H2EA 109.5 . . ?
C1E C2E H2EB 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
C1E C2E H2EC 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
O1E C3E C4E 111.2(14) . . ?
O1E C3E H3EA 109.4 . . ?
C4E C3E H3EA 109.4 . . ?
O1E C3E H3EB 109.4 . . ?
C4E C3E H3EB 109.4 . . ?
H3EA C3E H3EB 108.0 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
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 O7 2.021(7) . ?
Ru1 O8 2.060(7) . ?
Ru1 N4A 2.102(9) . ?
Ru1 C2C 2.108(12) . ?
Ru1 C5C 2.157(11) . ?
Ru1 C4C 2.132(11) . ?
Ru1 C3C 2.169(11) . ?
Ru1 C6C 2.173(11) . ?
Ru1 C1C 2.214(12) . ?
Ru2 O10 2.046(8) . ?
Ru2 O9 2.038(9) . ?
Ru2 N3A 2.105(9) . ?
Ru2 C44C 2.180(13) . ?
Ru2 C45C 2.153(12) . ?
Ru2 C42C 2.186(13) . ?
Ru2 C41C 2.243(12) . ?
Ru2 C46C 2.261(12) . ?
Ru2 C43C 2.226(13) . ?
Ru3 O6 1.962(10) . ?
Ru3 C21C 2.071(17) . ?
Ru3 O5 2.023(10) . ?
Ru3 C25C 2.105(15) . ?
Ru3 N2A 2.143(10) . ?
Ru3 C22C 2.192(15) . ?
Ru3 C23C 2.169(14) . ?
Ru3 C24C 2.240(16) . ?
Ru3 C26C 2.294(16) . ?
Ru4 O1 1.989(10) . ?
Ru4 O2 2.104(11) . ?
Ru4 N1A 2.114(10) . ?
Ru4 C32C 2.145(17) . ?
Ru4 C35C 2.202(16) . ?
Ru4 C34C 2.129(19) . ?
Ru4 C36C 2.135(19) . ?
Ru4 C33C 2.163(16) . ?
Ru4 C31C 2.185(17) . ?
Ru5 O4 2.020(9) . ?
Ru5 O3 2.007(10) . ?
Ru5 C51C 2.089(19) . ?
Ru5 C56C 2.10(2) . ?
Ru5 N6A 2.114(11) . ?
Ru5 C55C 2.18(2) . ?
Ru5 C52C 2.17(2) . ?
Ru5 C54C 2.21(2) . ?
Ru5 C53C 2.32(2) . ?
Ru6 O12 1.987(11) . ?
Ru6 O11 1.997(10) . ?
Ru6 C14C 2.003(17) . ?
Ru6 N5A 2.116(10) . ?
Ru6 C13C 2.19(2) . ?
Ru6 C16C 2.122(19) . ?
Ru6 C11C 2.26(2) . ?
Ru6 C12C 2.205(19) . ?
Ru6 C15C 2.24(2) . ?
O1 C1B 1.227(15) . ?
O2 C7B 1.286(15) . ?
O3 C4B 1.288(14) . ?
O4 C10B 1.365(17) . ?
O5 C11B 1.304(13) . ?
O6 C17B 1.372(14) . ?
O7 C14B 1.294(13) . ?
O8 C20B 1.225(11) . ?
O9 C21B 1.333(15) . ?
O10 C27B 1.284(14) . ?
O11 C25B 1.353(16) . ?
O12 C30B 1.269(15) . ?
N1A C1A 1.301(15) . ?
N1A C2A 1.379(16) . ?
N2A C8A 1.300(17) . ?
N2A C9A 1.359(17) . ?
N3A C15A 1.324(14) . ?
N3A C16A 1.320(12) . ?
N4A C29A 1.312(12) . ?
N4A C28A 1.417(13) . ?
N5A C36A 1.329(14) . ?
N5A C35A 1.385(15) . ?
N6A C43A 1.320(17) . ?
N6A C42A 1.329(16) . ?
C1A C4A 1.399(15) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.389(17) . ?
C2A H2A 0.9500 . ?
C3A C5A 1.397(17) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.378(15) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.404(15) . ?
C6A C7A 1.216(15) . ?
C7A C25A 1.447(16) . ?
C8A C10A 1.444(17) . ?
C8A H8AA 0.9500 . ?
C9A C11A 1.372(17) . ?
C9A H9AA 0.9500 . ?
C10A C12A 1.408(17) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.373(16) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.490(16) . ?
C13A C14A 1.163(14) . ?
C14A C22A 1.425(15) . ?
C15A C17A 1.379(14) . ?
C15A H15A 0.9500 . ?
C16A C18A 1.419(14) . ?
C16A H16A 0.9500 . ?
C17A C19A 1.404(14) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.364(14) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.406(15) . ?
C20A C21A 1.229(15) . ?
C21A C26A 1.439(16) . ?
C22A C24A 1.367(13) . ?
C22A C23A 1.402(13) . ?
C23A C25A 1.337(13) . ?
C23A H23A 0.9500 . ?
C24A C26A 1.395(13) . ?
C24A H24A 0.9500 . ?
C25A C27A 1.390(13) . ?
C26A C27A 1.361(12) . ?
C27A H27A 0.9500 . ?
C28A C30A 1.349(14) . ?
C28A H28A 0.9500 . ?
C29A C31A 1.453(14) . ?
C29A H29A 0.9500 . ?
C30A C32A 1.501(14) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.370(14) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.381(15) . ?
C33A C34A 1.198(14) . ?
C34A C49A 1.422(16) . ?
C35A C37A 1.370(14) . ?
C35A H35A 0.9500 . ?
C36A C38A 1.396(15) . ?
C36A H36A 0.9500 . ?
C37A C39A 1.357(14) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.401(15) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.409(16) . ?
C40A C41A 1.216(14) . ?
C41A C51A 1.445(15) . ?
C42A C44A 1.396(18) . ?
C42A H42A 0.9500 . ?
C43A C45A 1.420(19) . ?
C43A H43A 0.9500 . ?
C44A C46A 1.345(16) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.452(17) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.353(17) . ?
C47A C48A 1.252(16) . ?
C48A C54A 1.417(16) . ?
C49A C50A 1.426(15) . ?
C49A C53A 1.425(14) . ?
C50A C51A 1.369(14) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.364(13) . ?
C52A C54A 1.413(14) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.387(14) . ?
C53A H53A 0.9500 . ?
C11B C16B 1.437(15) . ?
C11B C12B 1.424(16) . ?
C12B C13B 1.326(16) . ?
C12B H12A 0.9500 . ?
C13B C14B 1.435(14) . ?
C13B H13A 0.9500 . ?
C14B C15B 1.407(14) . ?
C15B C16B 1.451(13) . ?
C15B C20B 1.441(14) . ?
C16B C17B 1.351(16) . ?
C17B C18B 1.501(17) . ?
C18B C19B 1.295(15) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.441(15) . ?
C19B H19A 0.9500 . ?
C1B C2B 1.429(17) . ?
C1B C6B 1.446(15) . ?
C2B C3B 1.320(16) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.409(15) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.430(15) . ?
C5B C6B 1.443(15) . ?
C5B C10B 1.408(16) . ?
C6B C7B 1.356(16) . ?
C7B C8B 1.484(18) . ?
C8B C9B 1.276(16) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.448(17) . ?
C9B H9B 0.9500 . ?
C21B C22B 1.416(19) . ?
C21B C23B 1.458(19) . ?
C22B C27B 1.439(16) . ?
C22B C26B 1.418(17) . ?
C23B C24B 1.316(18) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.391(18) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.395(17) . ?
C26B C30B 1.527(19) . ?
C27B C28B 1.491(16) . ?
C29B C28B 1.291(16) . ?
C29B C30B 1.373(18) . ?
C29B H29B 0.9500 . ?
C28B H28B 0.9500 . ?
C1C C2C 1.404(14) . ?
C1C C3C 1.443(14) . ?
C1C C10C 1.483(13) . ?
C2C C4C 1.396(13) . ?
C2C H2CA 1.0000 . ?
C3C C5C 1.389(13) . ?
C3C H3CA 1.0000 . ?
C4C C6C 1.424(14) . ?
C4C H4CA 1.0000 . ?
C5C C6C 1.388(13) . ?
C5C H5CA 1.0000 . ?
C6C C7C 1.582(13) . ?
C7C C9C 1.544(15) . ?
C7C C8C 1.659(16) . ?
C7C H7CA 1.0000 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10C 0.9800 . ?
C10C H10D 0.9800 . ?
C10C H10E 0.9800 . ?
C11C C12C 1.372(18) . ?
C11C C13C 1.472(18) . ?
C11C C20C 1.485(18) . ?
C12C C14C 1.420(18) . ?
C12C H12B 1.0000 . ?
C13C C15C 1.363(18) . ?
C13C H13B 1.0000 . ?
C14C C16C 1.446(18) . ?
C14C H14A 1.0000 . ?
C15C C16C 1.375(18) . ?
C15C H15B 1.0000 . ?
C16C C17C 1.616(19) . ?
C17C C19C 1.59(2) . ?
C17C C18C 1.71(2) . ?
C17C H17B 1.0000 . ?
C18C H18C 0.9800 . ?
C18C H18D 0.9800 . ?
C18C H18E 0.9800 . ?
C19C H19B 0.9800 . ?
C19C H19C 0.9800 . ?
C19C H19D 0.9800 . ?
C20C H20A 0.9800 . ?
C20C H20B 0.9800 . ?
C20C H20C 0.9800 . ?
C31C C32C 1.378(17) . ?
C31C C40C 1.499(17) . ?
C31C C33C 1.458(16) . ?
C32C C34C 1.387(17) . ?
C32C H32A 1.0000 . ?
C33C C35C 1.395(17) . ?
C33C H33A 1.0000 . ?
C34C C36C 1.418(17) . ?
C34C H34A 1.0000 . ?
C35C C36C 1.373(17) . ?
C35C H35B 1.0000 . ?
C36C C37C 1.609(18) . ?
C37C C38C 1.68(2) . ?
C37C C39C 1.591(19) . ?
C37C H37B 1.0000 . ?
C38C H38B 0.9800 . ?
C38C H38C 0.9800 . ?
C38C H38D 0.9800 . ?
C39C H39A 0.9800 . ?
C39C H39B 0.9800 . ?
C39C H39C 0.9800 . ?
C40C H40A 0.9800 . ?
C40C H40B 0.9800 . ?
C40C H40C 0.9800 . ?
C41C C42C 1.449(16) . ?
C41C C43C 1.440(15) . ?
C41C C50C 1.500(14) . ?
C42C C44C 1.370(15) . ?
C42C H42B 1.0000 . ?
C43C C45C 1.482(16) . ?
C43C H43B 1.0000 . ?
C44C C46C 1.328(16) . ?
C44C H44B 1.0000 . ?
C45C C46C 1.437(17) . ?
C45C H45B 1.0000 . ?
C46C C47C 1.533(17) . ?
C47C C49C 1.520(19) . ?
C47C C48C 1.612(18) . ?
C47C H47A 1.0000 . ?
C48C H48A 0.9800 . ?
C48C H48B 0.9800 . ?
C48C H48C 0.9800 . ?
C49C H49A 0.9800 . ?
C49C H49B 0.9800 . ?
C49C H49C 0.9800 . ?
C50C H50B 0.9800 . ?
C50C H50C 0.9800 . ?
C50C H50D 0.9800 . ?
C21C C22C 1.437(19) . ?
C21C C30C 1.485(19) . ?
C21C C23C 1.482(18) . ?
C22C C24C 1.367(19) . ?
C22C H22A 1.0000 . ?
C23C C25C 1.450(19) . ?
C23C H23C 1.0000 . ?
C24C C26C 1.288(18) . ?
C24C H24C 1.0000 . ?
C25C C26C 1.432(18) . ?
C25C H25A 1.0000 . ?
C26C C27C 1.525(19) . ?
C27C C29C 1.591(19) . ?
C27C C28C 1.603(19) . ?
C27C H27B 1.0000 . ?
C28C H28C 0.9800 . ?
C28C H28D 0.9800 . ?
C28C H28E 0.9800 . ?
C29C H29C 0.9800 . ?
C29C H29D 0.9800 . ?
C29C H29E 0.9800 . ?
C30C H30C 0.9800 . ?
C30C H30D 0.9800 . ?
C30C H30E 0.9800 . ?
C51C C52C 1.45(3) . ?
C51C C53C 1.43(3) . ?
C51C C60C 1.58(3) . ?
C52C C54C 1.44(3) . ?
C52C H52B 1.0000 . ?
C53C C55C 1.49(2) . ?
C53C H53B 1.0000 . ?
C54C C56C 1.39(3) . ?
C54C H54A 1.0000 . ?
C55C C56C 1.44(3) . ?
C55C H55A 1.0000 . ?
C56C C57C 1.59(3) . ?
C57C C58C 1.561(10) . ?
C57C C59C 1.566(10) . ?
C57C H57A 1.0000 . ?
C58C H58A 0.9800 . ?
C58C H58B 0.9800 . ?
C58C H58C 0.9800 . ?
C59C H59A 0.9800 . ?
C59C H59B 0.9800 . ?
C59C H59C 0.9800 . ?
C60C H60A 0.9800 . ?
C60C H60B 0.9800 . ?
C60C H60C 0.9800 . ?
S1D O2D 1.427(8) . ?
S1D O1D 1.458(7) . ?
S1D O3D 1.482(8) . ?
S1D C1D 1.853(17) . ?
F1D C1D 1.32(2) . ?
F2D C1D 1.329(18) . ?
F3D C1D 1.301(15) . ?
S5D O15D 1.508(19) . ?
S5D O13D 1.500(19) . ?
S5D O14D 1.492(19) . ?
S5D C5D 1.89(3) . ?
F13D C5D 1.32(3) . ?
F14D C5D 1.35(3) . ?
F15D C5D 1.31(2) . ?
S2D O5D 1.383(13) . ?
S2D O6D 1.488(10) . ?
S2D O4D 1.500(11) . ?
S2D C2D 1.726(19) . ?
F4D C2D 1.342(19) . ?
F5D C2D 1.34(2) . ?
F6D C2D 1.44(3) . ?
S3D O9D 1.349(12) . ?
S3D O8D 1.440(10) . ?
S3D O7D 1.489(12) . ?
S3D C3D 1.83(3) . ?
F7D C3D 1.22(2) . ?
F8D C3D 1.28(2) . ?
F9D C3D 1.36(2) . ?
S4D O11D 1.395(11) . ?
S4D O12D 1.513(14) . ?
S4D O10D 1.467(12) . ?
S4D C4D 1.824(18) . ?
F10D C4D 1.391(19) . ?
F11D C4D 1.22(2) . ?
F12D C4D 1.208(19) . ?
S6D O17D 1.364(19) . ?
S6D O16D 1.47(2) . ?
S6D O18D 1.60(2) . ?
S6D C6D 1.82(2) . ?
F16D C6D 1.41(3) . ?
F17D C6D 1.22(3) . ?
F18D C6D 1.20(2) . ?
O1E C1E 1.413(17) . ?
O1E C3E 1.431(16) . ?
C1E C2E 1.60(2) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C3E C4E 1.57(2) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
