#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:07:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180124 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/22/7102204.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_7102204
loop_
_publ_author_name
'Yamashita, Ken-Ichi'
'Kawano, Masaki'
'Fujita, Makoto'
_publ_section_title
;
 Ru(ii)-cornered coordination cage that senses guest inclusion by color
 change.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4102
_journal_page_last               4103
_journal_paper_doi               10.1039/b712529a
_journal_year                    2007
_chemical_formula_sum            'C178 H334.5 N37 O85.25 Ru6 S24'
_chemical_formula_weight         5728.7
_chemical_name_systematic
;
?
;
_space_group_IT_number           37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.576(5)
_cell_length_b                   44.413(6)
_cell_length_c                   35.800(5)
_cell_measurement_reflns_used    8660
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.0
_cell_volume                     59747(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 v2.0-2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  focusing_mirror
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            344836
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.9187
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             23932
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.009
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3564
_refine_ls_number_reflns         71025
_refine_ls_number_restraints     1748
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1285P)²+151.3634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                43171
_reflns_number_total             71025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712529a.txt
_cod_data_source_block           cage1.6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Ccc2
_cod_database_code               7102204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-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 1.115973(15) 0.099125(13) 0.104704(15) 0.03435(12) Uani 1 1 d . . .
Ru2 Ru 1.076448(15) 0.087060(13) 0.474563(16) 0.03624(12) Uani 1 1 d . . .
Ru3 Ru 0.79414(2) 0.06600(2) 0.24545(3) 0.0682(2) Uani 1 1 d . . .
Ru4 Ru 0.88322(3) 0.32140(2) 0.07906(2) 0.0726(2) Uani 1 1 d . . .
Ru5 Ru 1.167799(18) 0.347812(13) 0.30805(2) 0.04646(15) Uani 1 1 d . . .
Ru6 Ru 0.84745(2) 0.316932(16) 0.44768(2) 0.05562(18) Uani 1 1 d D . .
N1L N 1.08330(16) 0.08980(13) 0.15179(15) 0.0349(13) Uani 1 1 d . . .
C2L C 1.09591(19) 0.09470(18) 0.1867(2) 0.0401(16) Uani 1 1 d . . .
H2LA H 1.1195 0.1008 0.1893 0.048 Uiso 1 1 calc R . .
C3L C 1.0757(2) 0.09114(19) 0.2183(2) 0.0467(18) Uani 1 1 d . . .
H3LA H 1.0853 0.0947 0.2418 0.056 Uiso 1 1 calc R . .
C4L C 1.04028(19) 0.08206(15) 0.21441(19) 0.0352(15) Uani 1 1 d . . .
C5L C 1.0268(2) 0.07692(18) 0.1795(2) 0.0425(17) Uani 1 1 d . . .
H5LA H 1.0032 0.0711 0.1762 0.051 Uiso 1 1 calc R . .
C6L C 1.04998(19) 0.08071(17) 0.1485(2) 0.0399(16) Uani 1 1 d . . .
H6LA H 1.0413 0.0766 0.1247 0.048 Uiso 1 1 calc R . .
N7L N 1.05474(17) 0.08200(13) 0.41957(16) 0.0394(14) Uani 1 1 d . . .
C8L C 1.0198(2) 0.07841(17) 0.41420(19) 0.0409(17) Uani 1 1 d . . .
H8LA H 1.0052 0.0773 0.4351 0.049 Uiso 1 1 calc R . .
C9L C 1.0043(2) 0.07631(16) 0.3798(2) 0.0423(17) Uani 1 1 d . . .
H9LA H 0.9798 0.0738 0.3775 0.051 Uiso 1 1 calc R . .
C10L C 1.0258(2) 0.07803(16) 0.34798(19) 0.0384(16) Uani 1 1 d . . .
C11L C 1.0616(2) 0.08135(17) 0.3532(2) 0.0425(17) Uani 1 1 d . . .
H11A H 1.0767 0.0824 0.3327 0.051 Uiso 1 1 calc R . .
C12L C 1.0754(2) 0.08323(18) 0.3890(2) 0.0421(17) Uani 1 1 d . . .
H12A H 1.0998 0.0854 0.3920 0.051 Uiso 1 1 calc R . .
N13L N 0.8506(2) 0.06370(19) 0.2547(2) 0.063(2) Uani 1 1 d . . .
C14L C 0.8733(2) 0.0663(2) 0.2259(3) 0.058(2) Uani 1 1 d . . .
H14A H 0.8641 0.0672 0.2018 0.069 Uiso 1 1 calc R . .
C15L C 0.9092(2) 0.06772(19) 0.2305(2) 0.0498(19) Uani 1 1 d . . .
H15A H 0.9239 0.0690 0.2097 0.060 Uiso 1 1 calc R . .
C16L C 0.9242(2) 0.06719(17) 0.2664(2) 0.0460(18) Uani 1 1 d . . .
C17L C 0.9011(3) 0.0635(2) 0.2964(3) 0.063(2) Uani 1 1 d . . .
H17A H 0.9099 0.0619 0.3207 0.076 Uiso 1 1 calc R . .
C18L C 0.8651(3) 0.0621(3) 0.2895(3) 0.069(3) Uani 1 1 d . . .
H18A H 0.8498 0.0599 0.3098 0.083 Uiso 1 1 calc R . .
C19L C 1.0173(2) 0.07823(15) 0.2471(2) 0.0385(16) Uani 1 1 d . . .
N20L N 1.03256(17) 0.08053(13) 0.28127(16) 0.0378(13) Uani 1 1 d . . .
C21L C 1.0105(2) 0.07641(15) 0.31014(19) 0.0363(15) Uani 1 1 d . . .
N22L N 0.97547(18) 0.07154(13) 0.30709(17) 0.0407(14) Uani 1 1 d . . .
C23L C 0.9628(2) 0.07102(16) 0.2721(2) 0.0393(16) Uani 1 1 d . . .
N24L N 0.98254(17) 0.07364(14) 0.24141(17) 0.0423(14) Uani 1 1 d . . .
N1M N 1.10321(16) 0.14501(14) 0.11784(16) 0.0373(13) Uani 1 1 d . . .
C2M C 1.0735(2) 0.15766(18) 0.1042(2) 0.0459(17) Uani 1 1 d . . .
H2MA H 1.0603 0.1469 0.0867 0.055 Uiso 1 1 calc R . .
C3M C 1.0614(2) 0.18609(16) 0.1148(2) 0.0402(16) Uani 1 1 d . . .
H3MA H 1.0408 0.1940 0.1044 0.048 Uiso 1 1 calc R . .
C4M C 1.0808(2) 0.20244(17) 0.1412(2) 0.0425(17) Uani 1 1 d . . .
C5M C 1.1113(2) 0.18927(18) 0.1546(2) 0.0452(18) Uani 1 1 d . . .
H5MA H 1.1251 0.1995 0.1721 0.054 Uiso 1 1 calc R . .
C6M C 1.1217(2) 0.16071(18) 0.1424(2) 0.0459(18) Uani 1 1 d . . .
H6MA H 1.1425 0.1524 0.1520 0.055 Uiso 1 1 calc R . .
N7M N 0.9342(2) 0.30667(17) 0.0986(2) 0.0602(19) Uani 1 1 d . . .
C8M C 0.9551(3) 0.3228(2) 0.1222(3) 0.070(3) Uani 1 1 d . . .
H8MA H 0.9480 0.3423 0.1276 0.084 Uiso 1 1 calc R . .
C9M C 0.9855(3) 0.3127(2) 0.1386(3) 0.063(2) Uani 1 1 d . . .
H9MA H 0.9989 0.3253 0.1538 0.076 Uiso 1 1 calc R . .
C10M C 0.9961(2) 0.28273(19) 0.1318(2) 0.0500(19) Uani 1 1 d . . .
C11M C 0.9752(2) 0.26627(19) 0.1080(3) 0.057(2) Uani 1 1 d . . .
H11B H 0.9815 0.2465 0.1026 0.068 Uiso 1 1 calc R . .
C12M C 0.9454(3) 0.2781(2) 0.0920(3) 0.070(3) Uani 1 1 d . . .
H12B H 0.9321 0.2661 0.0759 0.084 Uiso 1 1 calc R . .
N13M N 1.13906(17) 0.32501(14) 0.26459(18) 0.0422(14) Uani 1 1 d . . .
C14M C 1.1482(2) 0.29776(18) 0.2531(3) 0.053(2) Uani 1 1 d . . .
H14B H 1.1692 0.2896 0.2625 0.063 Uiso 1 1 calc R . .
C15M C 1.1290(2) 0.28076(18) 0.2285(2) 0.053(2) Uani 1 1 d . . .
H15B H 1.1370 0.2617 0.2218 0.063 Uiso 1 1 calc R . .
C16M C 1.0980(2) 0.29186(18) 0.2138(2) 0.0473(18) Uani 1 1 d . . .
C17M C 1.0880(2) 0.3209(2) 0.2243(3) 0.057(2) Uani 1 1 d . . .
H17B H 1.0678 0.3299 0.2143 0.068 Uiso 1 1 calc R . .
C18M C 1.1092(2) 0.33615(19) 0.2499(3) 0.055(2) Uani 1 1 d . . .
H18B H 1.1021 0.3553 0.2573 0.067 Uiso 1 1 calc R . .
C19M C 1.0685(2) 0.23291(16) 0.1528(2) 0.0387(16) Uani 1 1 d . . .
N20M N 1.03858(19) 0.24269(15) 0.13746(19) 0.0488(16) Uani 1 1 d . . .
C21M C 1.0287(2) 0.27046(18) 0.1486(2) 0.0469(18) Uani 1 1 d . . .
N22M N 1.04667(19) 0.28737(15) 0.1733(2) 0.0506(16) Uani 1 1 d . . .
C23M C 1.0760(2) 0.27454(17) 0.1871(2) 0.0434(17) Uani 1 1 d . . .
N24M N 1.08801(18) 0.24714(14) 0.17821(17) 0.0439(15) Uani 1 1 d . . .
N1O N 0.90015(18) 0.29888(15) 0.44538(19) 0.0478(15) Uani 1 1 d . A .
C2O C 0.9087(2) 0.27070(19) 0.4563(2) 0.054(2) Uani 1 1 d . . .
H2OA H 0.8913 0.2590 0.4678 0.064 Uiso 1 1 calc R A .
C3O C 0.9419(2) 0.25853(16) 0.4514(2) 0.0495(19) Uani 1 1 d . A .
H3OA H 0.9463 0.2390 0.4597 0.059 Uiso 1 1 calc R . .
C4O C 0.9683(2) 0.27409(17) 0.4347(2) 0.0467(18) Uani 1 1 d . . .
C5O C 0.9602(3) 0.3047(2) 0.4232(3) 0.060(2) Uani 1 1 d . A .
H5OA H 0.9774 0.3166 0.4117 0.072 Uiso 1 1 calc R . .
C6O C 0.9270(3) 0.3153(2) 0.4294(3) 0.073(3) Uani 1 1 d . . .
H6OA H 0.9221 0.3351 0.4224 0.088 Uiso 1 1 calc R A .
N7O N 1.06792(16) 0.13426(13) 0.46492(16) 0.0377(13) Uani 1 1 d . . .
C8O C 1.0927(2) 0.15168(17) 0.4473(2) 0.0453(17) Uani 1 1 d . . .
H8OA H 1.1150 0.1436 0.4423 0.054 Uiso 1 1 calc R . .
C9O C 1.0858(2) 0.18029(18) 0.4369(2) 0.0454(18) Uani 1 1 d . . .
H9OA H 1.1034 0.1915 0.4251 0.054 Uiso 1 1 calc R . .
C10O C 1.0525(2) 0.19326(17) 0.4436(2) 0.0400(16) Uani 1 1 d . . .
C11O C 1.0271(2) 0.17573(17) 0.4609(2) 0.0425(17) Uani 1 1 d . . .
H11C H 1.0045 0.1834 0.4657 0.051 Uiso 1 1 calc R . .
C12O C 1.03571(19) 0.14664(17) 0.4708(2) 0.0411(16) Uani 1 1 d . . .
H12C H 1.0183 0.1349 0.4822 0.049 Uiso 1 1 calc R . .
N13O N 1.13371(18) 0.32189(14) 0.34301(19) 0.0454(15) Uani 1 1 d . . .
C14O C 1.1013(3) 0.3313(2) 0.3511(3) 0.065(3) Uani 1 1 d . . .
H14C H 1.0943 0.3499 0.3417 0.078 Uiso 1 1 calc R . .
C15O C 1.0774(3) 0.3159(2) 0.3722(3) 0.069(3) Uani 1 1 d . . .
H15C H 1.0555 0.3244 0.3783 0.083 Uiso 1 1 calc R . .
C16O C 1.0864(2) 0.28676(17) 0.3846(2) 0.0453(18) Uani 1 1 d . . .
C17O C 1.1207(2) 0.27693(19) 0.3772(3) 0.053(2) Uani 1 1 d . . .
H17C H 1.1287 0.2585 0.3863 0.064 Uiso 1 1 calc R . .
C18O C 1.1424(2) 0.29500(19) 0.3564(3) 0.054(2) Uani 1 1 d . . .
H18C H 1.1651 0.2879 0.3511 0.064 Uiso 1 1 calc R . .
C19O C 1.0049(2) 0.26257(17) 0.4280(2) 0.0437(17) Uani 1 1 d . A .
N20O N 1.01090(17) 0.23399(13) 0.43861(17) 0.0415(14) Uani 1 1 d . . .
C21O C 1.0440(2) 0.22453(16) 0.4328(2) 0.0419(16) Uani 1 1 d . A .
N22O N 1.07011(17) 0.24086(14) 0.41563(19) 0.0441(15) Uani 1 1 d . . .
C23O C 1.0609(2) 0.26853(18) 0.4056(2) 0.0454(18) Uani 1 1 d . A .
N24O N 1.02790(18) 0.28019(15) 0.41153(19) 0.0476(15) Uani 1 1 d . . .
N1P N 0.84115(19) 0.29474(16) 0.3954(2) 0.0541(18) Uani 1 1 d . A .
C2P C 0.8421(3) 0.3095(2) 0.3628(3) 0.059(2) Uani 1 1 d . . .
H2PA H 0.8436 0.3304 0.3632 0.071 Uiso 1 1 calc R A .
C3P C 0.8411(3) 0.2953(2) 0.3291(3) 0.062(2) Uani 1 1 d . A .
H3PA H 0.8421 0.3066 0.3073 0.075 Uiso 1 1 calc R . .
C4P C 0.8386(2) 0.2645(2) 0.3270(3) 0.052(2) Uani 1 1 d . . .
C5P C 0.8365(2) 0.2494(2) 0.3602(3) 0.055(2) Uani 1 1 d . A .
H5PA H 0.8335 0.2286 0.3600 0.066 Uiso 1 1 calc R . .
C6P C 0.8388(2) 0.2645(2) 0.3945(3) 0.058(2) Uani 1 1 d . . .
H6PA H 0.8387 0.2536 0.4167 0.070 Uiso 1 1 calc R A .
N7P N 0.8647(2) 0.29956(19) 0.1275(2) 0.0599(19) Uani 1 1 d . . .
C8P C 0.8528(3) 0.2712(3) 0.1271(3) 0.079(3) Uani 1 1 d . . .
H8PA H 0.8501 0.2618 0.1041 0.095 Uiso 1 1 calc R . .
C9P C 0.8442(3) 0.2548(3) 0.1588(3) 0.072(3) Uani 1 1 d . . .
H9PA H 0.8360 0.2351 0.1567 0.087 Uiso 1 1 calc R . .
C10P C 0.8477(3) 0.2675(2) 0.1924(3) 0.061(2) Uani 1 1 d . . .
C11P C 0.8601(4) 0.2981(3) 0.1937(3) 0.082(3) Uani 1 1 d . . .
H11D H 0.8630 0.3080 0.2163 0.098 Uiso 1 1 calc R . .
C12P C 0.8674(3) 0.3120(3) 0.1607(3) 0.076(3) Uani 1 1 d . . .
H12D H 0.8748 0.3320 0.1618 0.091 Uiso 1 1 calc R . .
N13P N 0.8010(2) 0.11351(18) 0.2484(2) 0.0613(19) Uani 1 1 d . . .
C14P C 0.8049(3) 0.1276(3) 0.2816(3) 0.075(3) Uani 1 1 d . . .
H14D H 0.8023 0.1163 0.3032 0.089 Uiso 1 1 calc R . .
C15P C 0.8126(3) 0.1580(2) 0.2854(3) 0.078(3) Uani 1 1 d . . .
H15D H 0.8140 0.1667 0.3090 0.094 Uiso 1 1 calc R . .
C16P C 0.8180(2) 0.1749(2) 0.2545(3) 0.061(2) Uani 1 1 d . . .
C17P C 0.8153(3) 0.1602(3) 0.2198(3) 0.066(3) Uani 1 1 d . . .
H17D H 0.8189 0.1710 0.1979 0.080 Uiso 1 1 calc R . .
C18P C 0.8074(2) 0.1301(2) 0.2179(3) 0.061(2) Uani 1 1 d . . .
H18D H 0.8065 0.1209 0.1945 0.073 Uiso 1 1 calc R . .
C19P C 0.8363(2) 0.2494(2) 0.2911(3) 0.059(2) Uani 1 1 d . A .
N20P N 0.8424(2) 0.26606(19) 0.2597(2) 0.062(2) Uani 1 1 d . . .
C21P C 0.8400(3) 0.2507(2) 0.2272(3) 0.064(2) Uani 1 1 d . A .
N22P N 0.8315(2) 0.2222(2) 0.2238(2) 0.0616(19) Uani 1 1 d . . .
C23P C 0.8267(2) 0.2070(2) 0.2560(3) 0.057(2) Uani 1 1 d . A .
N24P N 0.8288(2) 0.21969(18) 0.2907(2) 0.0581(18) Uani 1 1 d . . .
S1A S 1.07098(5) 0.09327(4) 0.05893(5) 0.0392(4) Uani 1 1 d . . .
S2A S 1.15122(6) 0.10987(5) 0.05411(6) 0.0527(5) Uani 1 1 d . . .
S3A S 1.17067(5) 0.09966(5) 0.13700(5) 0.0435(4) Uani 1 1 d . . .
S4A S 1.12463(6) 0.04839(4) 0.09852(5) 0.0446(4) Uani 1 1 d . . .
C1A C 1.0897(2) 0.1111(2) 0.0168(2) 0.0498(19) Uani 1 1 d . . .
H1AA H 1.0971 0.0956 -0.0005 0.060 Uiso 1 1 calc R . .
H1AB H 1.0713 0.1230 0.0048 0.060 Uiso 1 1 calc R . .
C2A C 1.1217(3) 0.1316(2) 0.0259(2) 0.057(2) Uani 1 1 d . . .
H2AA H 1.1140 0.1494 0.0393 0.068 Uiso 1 1 calc R . .
H2AB H 1.1335 0.1379 0.0031 0.068 Uiso 1 1 calc R . .
C3A C 1.1829(3) 0.1357(2) 0.0748(3) 0.060(2) Uani 1 1 d . . .
H3AA H 1.1994 0.1431 0.0561 0.072 Uiso 1 1 calc R . .
H3AB H 1.1707 0.1527 0.0860 0.072 Uiso 1 1 calc R . .
C4A C 1.2017(2) 0.1182(2) 0.1034(3) 0.059(2) Uani 1 1 d . . .
H4AA H 1.2176 0.1314 0.1171 0.070 Uiso 1 1 calc R . .
H4AB H 1.2160 0.1029 0.0913 0.070 Uiso 1 1 calc R . .
C5A C 1.1850(2) 0.0602(2) 0.1350(3) 0.056(2) Uani 1 1 d . . .
H5AA H 1.2107 0.0593 0.1362 0.067 Uiso 1 1 calc R . .
H5AB H 1.1756 0.0496 0.1565 0.067 Uiso 1 1 calc R . .
C6A C 1.1724(2) 0.0446(2) 0.0996(3) 0.056(2) Uani 1 1 d . . .
H6AA H 1.1791 0.0235 0.0999 0.068 Uiso 1 1 calc R . .
H6AB H 1.1830 0.0540 0.0777 0.068 Uiso 1 1 calc R . .
C7A C 1.1116(2) 0.0406(2) 0.0510(2) 0.052(2) Uani 1 1 d . . .
H7AA H 1.1278 0.0502 0.0336 0.062 Uiso 1 1 calc R . .
H7AB H 1.1117 0.0191 0.0463 0.062 Uiso 1 1 calc R . .
C8A C 1.0751(2) 0.05294(17) 0.0466(2) 0.0431(17) Uani 1 1 d . . .
H8AA H 1.0590 0.0414 0.0623 0.052 Uiso 1 1 calc R . .
H8AB H 1.0676 0.0503 0.0209 0.052 Uiso 1 1 calc R . .
S1B S 1.13733(5) 0.08802(5) 0.45788(6) 0.0461(4) Uani 1 1 d . . .
S2B S 1.09857(6) 0.09197(6) 0.53412(6) 0.0554(5) Uani 1 1 d . . .
S3B S 1.02185(5) 0.07975(4) 0.50682(5) 0.0378(4) Uani 1 1 d . . .
S4B S 1.08233(5) 0.03596(4) 0.47628(6) 0.0447(4) Uani 1 1 d . . .
C1B C 1.1602(2) 0.1039(2) 0.5000(3) 0.058(2) Uani 1 1 d . . .
H1BA H 1.1734 0.0880 0.5123 0.070 Uiso 1 1 calc R . .
H1BB H 1.1771 0.1191 0.4920 0.070 Uiso 1 1 calc R . .
C2B C 1.1346(3) 0.1178(2) 0.5275(3) 0.060(2) Uani 1 1 d . . .
H2BA H 1.1257 0.1368 0.5180 0.072 Uiso 1 1 calc R . .
H2BB H 1.1465 0.1216 0.5511 0.072 Uiso 1 1 calc R . .
C3B C 1.0637(2) 0.1125(2) 0.5573(2) 0.056(2) Uani 1 1 d . . .
H3BA H 1.0699 0.1161 0.5833 0.067 Uiso 1 1 calc R . .
H3BB H 1.0597 0.1317 0.5452 0.067 Uiso 1 1 calc R . .
C4B C 1.0311(2) 0.09281(19) 0.55451(19) 0.0480(19) Uani 1 1 d . . .
H4BA H 1.0107 0.1040 0.5636 0.058 Uiso 1 1 calc R . .
H4BB H 1.0342 0.0754 0.5706 0.058 Uiso 1 1 calc R . .
C5B C 1.0208(2) 0.03892(16) 0.5124(2) 0.0441(17) Uani 1 1 d . . .
H5BA H 1.0064 0.0341 0.5341 0.053 Uiso 1 1 calc R . .
H5BB H 1.0094 0.0301 0.4907 0.053 Uiso 1 1 calc R . .
C6B C 1.0567(2) 0.02480(18) 0.5171(2) 0.0473(19) Uani 1 1 d . . .
H6BA H 1.0547 0.0031 0.5184 0.057 Uiso 1 1 calc R . .
H6BB H 1.0680 0.0319 0.5398 0.057 Uiso 1 1 calc R . .
C7B C 1.1287(2) 0.02977(18) 0.4893(3) 0.053(2) Uani 1 1 d . . .
H7BA H 1.1331 0.0365 0.5147 0.063 Uiso 1 1 calc R . .
H7BB H 1.1348 0.0086 0.4876 0.063 Uiso 1 1 calc R . .
C8B C 1.1509(3) 0.0484(2) 0.4613(3) 0.062(2) Uani 1 1 d . . .
H8BA H 1.1489 0.0392 0.4368 0.074 Uiso 1 1 calc R . .
H8BB H 1.1757 0.0475 0.4686 0.074 Uiso 1 1 calc R . .
S1C S 0.79552(8) 0.06278(8) 0.17869(9) 0.0817(8) Uani 1 1 d . . .
S2C S 0.79766(12) 0.01455(8) 0.24298(12) 0.1032(11) Uani 1 1 d . . .
S3C S 0.77764(7) 0.05871(6) 0.30880(9) 0.0752(7) Uani 1 1 d . . .
S4C S 0.73507(8) 0.07684(9) 0.23689(11) 0.0945(10) Uani 1 1 d . . .
C1C C 0.7959(4) 0.0225(3) 0.1698(5) 0.106(5) Uani 1 1 d . . .
H1CA H 0.7839 0.0189 0.1462 0.127 Uiso 1 1 calc R . .
H1CB H 0.8204 0.0161 0.1668 0.127 Uiso 1 1 calc R . .
C2C C 0.7791(5) 0.0032(3) 0.1986(5) 0.113(5) Uani 1 1 d . . .
H2CA H 0.7842 -0.0179 0.1938 0.135 Uiso 1 1 calc R . .
H2CB H 0.7535 0.0059 0.1986 0.135 Uiso 1 1 calc R . .
C3C C 0.7728(5) 0.0020(6) 0.2746(9) 0.240(18) Uani 1 1 d . . .
H3CA H 0.7766 -0.0195 0.2772 0.289 Uiso 1 1 calc R . .
H3CB H 0.7481 0.0051 0.2676 0.289 Uiso 1 1 calc R . .
C4C C 0.7801(4) 0.0181(3) 0.3145(5) 0.107(5) Uani 1 1 d . . .
H4CA H 0.8035 0.0125 0.3236 0.129 Uiso 1 1 calc R . .
H4CB H 0.7626 0.0116 0.3326 0.129 Uiso 1 1 calc R . .
C5C C 0.7288(3) 0.0645(3) 0.3085(4) 0.085(3) Uani 1 1 d . . .
H5CA H 0.7185 0.0520 0.3279 0.102 Uiso 1 1 calc R . .
H5CB H 0.7241 0.0853 0.3151 0.102 Uiso 1 1 calc R . .
C6C C 0.7107(4) 0.0580(5) 0.2741(5) 0.130(6) Uani 1 1 d . . .
H6CA H 0.6864 0.0654 0.2751 0.156 Uiso 1 1 calc R . .
H6CB H 0.7101 0.0365 0.2697 0.156 Uiso 1 1 calc R . .
C7C C 0.7225(4) 0.0602(5) 0.1976(6) 0.136(6) Uani 1 1 d U . .
H7CA H 0.6984 0.0661 0.1911 0.163 Uiso 1 1 calc R . .
H7CB H 0.7232 0.0384 0.2004 0.163 Uiso 1 1 calc R . .
C8C C 0.7509(4) 0.0712(4) 0.1647(4) 0.101(4) Uani 1 1 d U . .
H8CA H 0.7484 0.0926 0.1605 0.121 Uiso 1 1 calc R . .
H8CB H 0.7455 0.0609 0.1414 0.121 Uiso 1 1 calc R . .
S1D S 0.87388(8) 0.28015(7) 0.03833(7) 0.0731(7) Uani 1 1 d . . .
S2D S 0.82480(11) 0.33341(10) 0.06684(12) 0.1147(14) Uani 1 1 d D . .
S3D S 0.88810(10) 0.37006(7) 0.10546(11) 0.0959(10) Uani 1 1 d . . .
S4D S 0.90160(14) 0.34450(9) 0.02544(11) 0.1123(13) Uani 1 1 d D . .
C1D C 0.8269(4) 0.2851(4) 0.0231(4) 0.104(5) Uani 1 1 d . . .
H1DA H 0.8241 0.2760 -0.0014 0.125 Uiso 1 1 calc R . .
H1DB H 0.8116 0.2743 0.0402 0.125 Uiso 1 1 calc R . .
C2D C 0.8148(4) 0.3164(4) 0.0210(4) 0.134(7) Uani 1 1 d D . .
H2DA H 0.7894 0.3173 0.0160 0.161 Uiso 1 1 calc R . .
H2DB H 0.8272 0.3271 0.0013 0.161 Uiso 1 1 calc R . .
C3D C 0.8273(5) 0.3746(4) 0.0618(8) 0.187(11) Uani 1 1 d D . .
H3DA H 0.8404 0.3799 0.0394 0.224 Uiso 1 1 calc R . .
H3DB H 0.8036 0.3831 0.0600 0.224 Uiso 1 1 calc R . .
C4D C 0.8454(5) 0.3863(4) 0.0948(6) 0.140(7) Uani 1 1 d . . .
H4DA H 0.8300 0.3833 0.1162 0.168 Uiso 1 1 calc R . .
H4DB H 0.8485 0.4078 0.0916 0.168 Uiso 1 1 calc R . .
C5D C 0.9168(6) 0.3921(3) 0.0716(5) 0.133(6) Uani 1 1 d U . .
H5DA H 0.9022 0.4064 0.0579 0.160 Uiso 1 1 calc R . .
H5DB H 0.9348 0.4032 0.0852 0.160 Uiso 1 1 calc R . .
C6D C 0.9344(5) 0.3703(4) 0.0445(5) 0.145(7) Uani 1 1 d DU . .
H6DA H 0.9528 0.3590 0.0574 0.173 Uiso 1 1 calc R . .
H6DB H 0.9456 0.3814 0.0243 0.173 Uiso 1 1 calc R . .
C7D C 0.9222(4) 0.3141(3) 0.0008(4) 0.107(4) Uani 1 1 d DU . .
H7DA H 0.9299 0.3211 -0.0235 0.128 Uiso 1 1 calc R . .
H7DB H 0.9430 0.3075 0.0145 0.128 Uiso 1 1 calc R . .
C8D C 0.8990(3) 0.2901(3) -0.0036(3) 0.083(3) Uani 1 1 d U . .
H8DA H 0.9125 0.2726 -0.0116 0.100 Uiso 1 1 calc R . .
H8DB H 0.8823 0.2949 -0.0234 0.100 Uiso 1 1 calc R . .
S1E S 1.21679(6) 0.31410(5) 0.30832(8) 0.0576(5) Uani 1 1 d . . .
S2E S 1.20247(8) 0.37491(7) 0.26743(10) 0.0840(9) Uani 1 1 d . . .
S3E S 1.13160(6) 0.39157(4) 0.30710(7) 0.0553(5) Uani 1 1 d . . .
S4E S 1.19242(9) 0.36795(6) 0.36083(9) 0.0780(8) Uani 1 1 d . . .
C1E C 1.2442(3) 0.3267(3) 0.2688(4) 0.083(3) Uani 1 1 d . . .
H1EA H 1.2643 0.3381 0.2781 0.099 Uiso 1 1 calc R . .
H1EB H 1.2533 0.3092 0.2556 0.099 Uiso 1 1 calc R . .
C2E C 1.2220(4) 0.3471(3) 0.2404(4) 0.107(5) Uani 1 1 d . . .
H2EA H 1.2040 0.3352 0.2278 0.128 Uiso 1 1 calc R . .
H2EB H 1.2376 0.3559 0.2218 0.128 Uiso 1 1 calc R . .
C3E C 1.1718(4) 0.3950(4) 0.2427(4) 0.105(4) Uani 1 1 d . . .
H3EA H 1.1839 0.4076 0.2246 0.126 Uiso 1 1 calc R . .
H3EB H 1.1565 0.3812 0.2291 0.126 Uiso 1 1 calc R . .
C4E C 1.1497(3) 0.4140(2) 0.2675(3) 0.071(3) Uani 1 1 d . . .
H4EA H 1.1302 0.4226 0.2533 0.086 Uiso 1 1 calc R . .
H4EB H 1.1640 0.4304 0.2772 0.086 Uiso 1 1 calc R . .
C5E C 1.1476(3) 0.4134(2) 0.3474(3) 0.074(3) Uani 1 1 d . . .
H5EA H 1.1444 0.4347 0.3424 0.089 Uiso 1 1 calc R . .
H5EB H 1.1334 0.4084 0.3691 0.089 Uiso 1 1 calc R . .
C6E C 1.1853(4) 0.4077(3) 0.3559(5) 0.103(4) Uani 1 1 d . . .
H6EA H 1.1919 0.4179 0.3788 0.123 Uiso 1 1 calc R . .
H6EB H 1.2001 0.4155 0.3358 0.123 Uiso 1 1 calc R . .
C7E C 1.2394(3) 0.3609(3) 0.3558(4) 0.091(4) Uani 1 1 d . . .
H7EA H 1.2491 0.3726 0.3353 0.109 Uiso 1 1 calc R . .
H7EB H 1.2520 0.3662 0.3785 0.109 Uiso 1 1 calc R . .
C8E C 1.2426(3) 0.3280(3) 0.3480(4) 0.081(3) Uani 1 1 d . . .
H8EA H 1.2353 0.3171 0.3701 0.098 Uiso 1 1 calc R . .
H8EB H 1.2675 0.3235 0.3435 0.098 Uiso 1 1 calc R . .
S1F S 0.86385(7) 0.36481(6) 0.42394(8) 0.0693(7) Uani 1 1 d D A .
S3F S 0.82320(7) 0.27753(6) 0.48422(7) 0.0637(6) Uani 1 1 d D A .
C1F C 0.8208(3) 0.3844(3) 0.4196(4) 0.097(4) Uani 1 1 d D . .
H1FA H 0.8247 0.4059 0.4223 0.117 Uiso 1 1 calc R A .
H1FB H 0.8113 0.3809 0.3948 0.117 Uiso 1 1 calc R . .
C2F C 0.7937(3) 0.3745(3) 0.4480(4) 0.089(4) Uani 1 1 d D A .
H2FA H 0.7710 0.3842 0.4436 0.107 Uiso 1 1 calc R . .
H2FB H 0.8016 0.3793 0.4731 0.107 Uiso 1 1 calc R . .
S2F S 0.79003(7) 0.33461(7) 0.44205(8) 0.0710(7) Uani 1 1 d . A .
C3F C 0.7681(3) 0.3209(3) 0.4843(3) 0.078(3) Uani 1 1 d D . .
H3FA H 0.7778 0.3306 0.5063 0.094 Uiso 1 1 calc R A .
H3FB H 0.7427 0.3246 0.4833 0.094 Uiso 1 1 calc R . .
C4F C 0.7759(3) 0.2864(2) 0.4848(3) 0.074(3) Uani 1 1 d D A .
H4FA H 0.7647 0.2772 0.4632 0.088 Uiso 1 1 calc R . .
H4FB H 0.7653 0.2777 0.5070 0.088 Uiso 1 1 calc R . .
C5FA C 0.8355(7) 0.2889(4) 0.5326(4) 0.068(5) Uani 0.644(13) 1 d PDU A 3
H5FA H 0.8153 0.2987 0.5443 0.081 Uiso 0.644(13) 1 calc PR A 3
H5FB H 0.8413 0.2711 0.5471 0.081 Uiso 0.644(13) 1 calc PR A 3
C6FA C 0.8668(4) 0.3100(3) 0.5325(4) 0.058(3) Uani 0.644(13) 1 d PDU A 3
H6FA H 0.8877 0.3002 0.5222 0.069 Uiso 0.644(13) 1 calc PR A 3
H6FB H 0.8722 0.3169 0.5576 0.069 Uiso 0.644(13) 1 calc PR A 3
S4FA S 0.85281(14) 0.34172(10) 0.50274(12) 0.0523(13) Uani 0.644(13) 1 d PDU A
3
C7FA C 0.8929(4) 0.3634(3) 0.4945(5) 0.070(4) Uani 0.644(13) 1 d PDU A 3
H7FA H 0.8987 0.3751 0.5166 0.084 Uiso 0.644(13) 1 calc PR A 3
H7FB H 0.9127 0.3499 0.4894 0.084 Uiso 0.644(13) 1 calc PR A 3
C8FA C 0.8875(5) 0.3841(4) 0.4620(4) 0.067(4) Uani 0.644(13) 1 d PDU A 3
H8FA H 0.9104 0.3911 0.4530 0.080 Uiso 0.644(13) 1 calc PR A 3
H8FB H 0.8738 0.4015 0.4699 0.080 Uiso 0.644(13) 1 calc PR A 3
S4FB S 0.8684(4) 0.3334(3) 0.5075(3) 0.091(4) Uani 0.356(13) 1 d PDU A 4
C5FB C 0.8399(14) 0.2830(9) 0.5326(6) 0.078(9) Uani 0.356(13) 1 d PDU A 4
H5FC H 0.8241 0.2725 0.5497 0.093 Uiso 0.356(13) 1 calc PR A 4
H5FD H 0.8632 0.2737 0.5347 0.093 Uiso 0.356(13) 1 calc PR A 4
C6FB C 0.8428(11) 0.3155(8) 0.5449(9) 0.097(8) Uani 0.356(13) 1 d PDU A 4
H6FC H 0.8551 0.3171 0.5686 0.117 Uiso 0.356(13) 1 calc PR A 4
H6FD H 0.8195 0.3246 0.5472 0.117 Uiso 0.356(13) 1 calc PR A 4
C7FB C 0.8560(13) 0.3731(6) 0.5041(12) 0.119(9) Uani 0.356(13) 1 d PDU A 4
H7FC H 0.8305 0.3756 0.5014 0.143 Uiso 0.356(13) 1 calc PR A 4
H7FD H 0.8641 0.3845 0.5257 0.143 Uiso 0.356(13) 1 calc PR A 4
C8FB C 0.8757(14) 0.3821(11) 0.4690(7) 0.109(10) Uani 0.356(13) 1 d PDU A 4
H8FC H 0.9008 0.3782 0.4733 0.131 Uiso 0.356(13) 1 calc PR A 4
H8FD H 0.8732 0.4037 0.4662 0.131 Uiso 0.356(13) 1 calc PR A 4
O1G O 0.8820(3) 0.1349(3) 0.4295(3) 0.155(5) Uani 1 1 d D . .
C10G C 0.9014(3) 0.1503(3) 0.4003(3) 0.089(4) Uani 1 1 d D . .
C11G C 0.8903(4) 0.1376(3) 0.3646(3) 0.095(4) Uani 1 1 d D . .
H11E H 0.8650 0.1409 0.3613 0.114 Uiso 1 1 calc R . .
H11F H 0.8946 0.1161 0.3647 0.114 Uiso 1 1 calc R . .
C12G C 0.8962(4) 0.1827(3) 0.4010(4) 0.115(5) Uani 1 1 d D . .
H12E H 0.9032 0.1906 0.4252 0.138 Uiso 1 1 calc R . .
H12F H 0.8712 0.1873 0.3973 0.138 Uiso 1 1 calc R . .
C13G C 0.9412(3) 0.1432(3) 0.4054(3) 0.084(3) Uani 1 1 d D . .
H13A H 0.9494 0.1516 0.4290 0.101 Uiso 1 1 calc R . .
H13B H 0.9445 0.1216 0.4063 0.101 Uiso 1 1 calc R . .
C14G C 0.9103(4) 0.1517(3) 0.3319(3) 0.110(5) Uani 1 1 d D . .
H14E H 0.9020 0.1438 0.3079 0.132 Uiso 1 1 calc R . .
C15G C 0.9050(4) 0.1856(3) 0.3344(4) 0.112(5) Uani 1 1 d D . .
H15E H 0.9177 0.1953 0.3141 0.134 Uiso 1 1 calc R . .
H15F H 0.8799 0.1903 0.3318 0.134 Uiso 1 1 calc R . .
C16G C 0.9182(4) 0.1974(2) 0.3705(5) 0.111(5) Uani 1 1 d D . .
H16A H 0.9144 0.2193 0.3712 0.133 Uiso 1 1 calc R . .
C17G C 0.9576(4) 0.1909(3) 0.3762(5) 0.116(5) Uani 1 1 d D . .
H17E H 0.9653 0.1984 0.4003 0.140 Uiso 1 1 calc R . .
H17F H 0.9716 0.2006 0.3569 0.140 Uiso 1 1 calc R . .
C18G C 0.9625(3) 0.1560(3) 0.3743(4) 0.105(5) Uani 1 1 d D . .
H18E H 0.9876 0.1510 0.3780 0.126 Uiso 1 1 calc R . .
C19G C 0.9510(4) 0.1446(4) 0.3385(4) 0.114(5) Uani 1 1 d D . .
H19A H 0.9547 0.1230 0.3375 0.137 Uiso 1 1 calc R . .
H19B H 0.9650 0.1538 0.3188 0.137 Uiso 1 1 calc R . .
O2G O 1.1569(3) 0.1762(4) 0.2903(4) 0.160(5) Uani 1 1 d . . .
C20G C 1.1202(4) 0.1819(4) 0.2938(6) 0.120(5) Uani 1 1 d U . .
C21G C 1.1042(7) 0.1595(6) 0.2709(8) 0.203(11) Uani 1 1 d U . .
H21A H 1.1117 0.1397 0.2788 0.244 Uiso 1 1 calc R . .
H21B H 1.1114 0.1624 0.2451 0.244 Uiso 1 1 calc R . .
C22G C 1.1056(6) 0.1788(7) 0.3314(6) 0.175(9) Uani 1 1 d U . .
H22A H 1.1197 0.1909 0.3486 0.210 Uiso 1 1 calc R . .
H22B H 1.1074 0.1580 0.3392 0.210 Uiso 1 1 calc R . .
C23G C 1.1122(6) 0.2106(6) 0.2746(9) 0.179(8) Uani 1 1 d U . .
H23A H 1.1200 0.2097 0.2488 0.215 Uiso 1 1 calc R . .
H23B H 1.1243 0.2272 0.2868 0.215 Uiso 1 1 calc R . .
C24G C 1.0581(4) 0.1628(4) 0.2748(6) 0.124(6) Uani 1 1 d U . .
H24A H 1.0453 0.1464 0.2624 0.149 Uiso 1 1 calc R . .
C25G C 1.0528(6) 0.1632(5) 0.3168(6) 0.146(7) Uani 1 1 d U . .
H25A H 1.0281 0.1586 0.3221 0.175 Uiso 1 1 calc R . .
H25B H 1.0672 0.1474 0.3278 0.175 Uiso 1 1 calc R . .
C26G C 1.0613(6) 0.1902(5) 0.3341(5) 0.142(6) Uani 1 1 d U . .
H26A H 1.0523 0.1919 0.3597 0.170 Uiso 1 1 calc R . .
C27G C 1.0605(5) 0.2168(4) 0.3143(5) 0.129(5) Uani 1 1 d U . .
H27A H 1.0768 0.2308 0.3261 0.155 Uiso 1 1 calc R . .
H27B H 1.0368 0.2253 0.3166 0.155 Uiso 1 1 calc R . .
C28G C 1.0688(5) 0.2152(5) 0.2768(7) 0.143(6) Uani 1 1 d U . .
H28A H 1.0627 0.2344 0.2650 0.172 Uiso 1 1 calc R . .
C29G C 1.0532(8) 0.1921(5) 0.2563(7) 0.169(8) Uani 1 1 d U . .
H29A H 1.0638 0.1914 0.2316 0.202 Uiso 1 1 calc R . .
H29B H 1.0280 0.1961 0.2535 0.202 Uiso 1 1 calc R . .
O3G O 0.9052(4) 0.1600(4) 0.1140(3) 0.108(5) Uani 0.685(11) 1 d PD B 1
C30G C 0.9236(4) 0.1665(4) 0.1485(3) 0.071(5) Uani 0.685(11) 1 d PD B 1
C31G C 0.9189(7) 0.1980(4) 0.1584(5) 0.138(11) Uani 0.685(11) 1 d PD B 1
H31A H 0.8937 0.2025 0.1597 0.165 Uiso 0.685(11) 1 calc PR B 1
H31B H 0.9294 0.2105 0.1392 0.165 Uiso 0.685(11) 1 calc PR B 1
C32G C 0.9089(6) 0.1471(5) 0.1772(5) 0.109(9) Uani 0.685(11) 1 d PD B 1
H32A H 0.9111 0.1263 0.1696 0.130 Uiso 0.685(11) 1 calc PR B 1
H32B H 0.8838 0.1515 0.1803 0.130 Uiso 0.685(11) 1 calc PR B 1
C33G C 0.9632(5) 0.1609(6) 0.1436(5) 0.121(10) Uani 0.685(11) 1 d PD B 1
H33A H 0.9672 0.1403 0.1356 0.145 Uiso 0.685(11) 1 calc PR B 1
H33B H 0.9726 0.1742 0.1244 0.145 Uiso 0.685(11) 1 calc PR B 1
C34G C 0.9361(7) 0.2051(4) 0.1958(5) 0.132(11) Uani 0.685(11) 1 d PD B 1
H34A H 0.9324 0.2261 0.2031 0.158 Uiso 0.685(11) 1 calc PR B 1
C35G C 0.9216(5) 0.1833(5) 0.2251(5) 0.114(9) Uani 0.685(11) 1 d PD B 1
H35A H 0.9330 0.1873 0.2490 0.137 Uiso 0.685(11) 1 calc PR B 1
H35B H 0.8962 0.1866 0.2281 0.137 Uiso 0.685(11) 1 calc PR B 1
C36G C 0.9280(5) 0.1517(4) 0.2143(4) 0.087(5) Uani 0.685(11) 1 d PD B 1
H36A H 0.9178 0.1383 0.2332 0.104 Uiso 0.685(11) 1 calc PR B 1
C37G C 0.9673(5) 0.1450(4) 0.2100(6) 0.086(7) Uani 0.685(11) 1 d PD B 1
H37A H 0.9707 0.1243 0.2023 0.103 Uiso 0.685(11) 1 calc PR B 1
H37B H 0.9794 0.1480 0.2336 0.103 Uiso 0.685(11) 1 calc PR B 1
C38G C 0.9824(4) 0.1665(5) 0.1802(4) 0.098(7) Uani 0.685(11) 1 d PD B 1
H38A H 1.0079 0.1627 0.1770 0.118 Uiso 0.685(11) 1 calc PR B 1
C39G C 0.9772(6) 0.1975(6) 0.1912(6) 0.16(2) Uani 0.685(11) 1 d PD B 1
H39A H 0.9874 0.2106 0.1725 0.194 Uiso 0.685(11) 1 calc PR B 1
H39B H 0.9893 0.2011 0.2146 0.194 Uiso 0.685(11) 1 calc PR B 1
O3H O 0.8705(4) 0.1707(6) 0.1518(6) 0.080(8) Uani 0.315(11) 1 d PD B 2
C30H C 0.9073(5) 0.1692(5) 0.1637(6) 0.061(7) Uani 0.315(11) 1 d PDU B 2
C31H C 0.9161(6) 0.1379(5) 0.1707(8) 0.060(9) Uani 0.315(11) 1 d PDU B 2
H31C H 0.9110 0.1262 0.1484 0.071 Uiso 0.315(11) 1 calc PR B 2
H31D H 0.9012 0.1303 0.1907 0.071 Uiso 0.315(11) 1 calc PR B 2
C32H C 0.9304(6) 0.1820(7) 0.1357(6) 0.072(9) Uani 0.315(11) 1 d PDU B 2
H32C H 0.9232 0.2025 0.1308 0.087 Uiso 0.315(11) 1 calc PR B 2
H32D H 0.9279 0.1706 0.1127 0.087 Uiso 0.315(11) 1 calc PR B 2
C33H C 0.9112(6) 0.1871(6) 0.2002(6) 0.067(8) Uani 0.315(11) 1 d PDU B 2
H33C H 0.9057 0.2081 0.1960 0.080 Uiso 0.315(11) 1 calc PR B 2
H33D H 0.8951 0.1793 0.2190 0.080 Uiso 0.315(11) 1 calc PR B 2
C34H C 0.9549(6) 0.1339(5) 0.1812(7) 0.071(8) Uani 0.315(11) 1 d PDU B 2
H34B H 0.9613 0.1127 0.1844 0.085 Uiso 0.315(11) 1 calc PR B 2
C35H C 0.9781(8) 0.1494(5) 0.1522(7) 0.071(9) Uani 0.315(11) 1 d PDU B 2
H35C H 1.0029 0.1476 0.1595 0.085 Uiso 0.315(11) 1 calc PR B 2
H35D H 0.9752 0.1393 0.1284 0.085 Uiso 0.315(11) 1 calc PR B 2
C36H C 0.9692(6) 0.1818(5) 0.1476(7) 0.077(9) Uani 0.315(11) 1 d PDU B 2
H36B H 0.9841 0.1908 0.1282 0.093 Uiso 0.315(11) 1 calc PR B 2
C37H C 0.9752(8) 0.1974(6) 0.1845(8) 0.077(12) Uani 0.315(11) 1 d PDU B 2
H37C H 0.9709 0.2189 0.1820 0.093 Uiso 0.315(11) 1 calc PR B 2
H37D H 0.9995 0.1945 0.1928 0.093 Uiso 0.315(11) 1 calc PR B 2
C38H C 0.9492(6) 0.1837(5) 0.2130(6) 0.070(8) Uani 0.315(11) 1 d PDU B 2
H38B H 0.9519 0.1945 0.2367 0.084 Uiso 0.315(11) 1 calc PR B 2
C39H C 0.9584(9) 0.1523(6) 0.2191(7) 0.065(10) Uani 0.315(11) 1 d PDU B 2
H39C H 0.9427 0.1437 0.2378 0.078 Uiso 0.315(11) 1 calc PR B 2
H39D H 0.9826 0.1509 0.2283 0.078 Uiso 0.315(11) 1 calc PR B 2
O3GW O 0.8342(5) 0.1745(5) 0.1212(5) 0.158(8) Uani 0.685(11) 1 d P B 1
O3HW O 0.8564(9) 0.2058(9) 0.0858(8) 0.118(12) Uani 0.315(11) 1 d P B 2
O4G O 0.9505(12) 0.3546(5) 0.2969(10) 0.195(15) Uani 0.43(3) 1 d PDU C 1
C40G C 0.9589(8) 0.3235(5) 0.2900(7) 0.117(8) Uani 0.43(3) 1 d PDU C 1
C41G C 0.9594(9) 0.3164(6) 0.2506(7) 0.111(9) Uani 0.43(3) 1 d PDU C 1
H41A H 0.9763 0.3295 0.2382 0.133 Uiso 0.43(3) 1 calc PR C 1
H41B H 0.9360 0.3204 0.2402 0.133 Uiso 0.43(3) 1 calc PR C 1
C42G C 0.9932(8) 0.3167(5) 0.3053(9) 0.115(9) Uani 0.43(3) 1 d PDU C 1
H42A H 0.9937 0.3226 0.3314 0.138 Uiso 0.43(3) 1 calc PR C 1
H42B H 1.0112 0.3283 0.2922 0.138 Uiso 0.43(3) 1 calc PR C 1
C43G C 0.9292(8) 0.3048(6) 0.3071(10) 0.135(10) Uani 0.43(3) 1 d PDU C 1
H43A H 0.9272 0.3091 0.3336 0.162 Uiso 0.43(3) 1 calc PR C 1
H43B H 0.9067 0.3097 0.2953 0.162 Uiso 0.43(3) 1 calc PR C 1
C44G C 0.9693(7) 0.2840(6) 0.2424(7) 0.098(8) Uani 0.43(3) 1 d PDU C 1
H44A H 0.9704 0.2799 0.2156 0.118 Uiso 0.43(3) 1 calc PR C 1
C45G C 1.0042(6) 0.2770(7) 0.2617(7) 0.092(8) Uani 0.43(3) 1 d PDU C 1
H45A H 1.0102 0.2560 0.2579 0.111 Uiso 0.43(3) 1 calc PR C 1
H45B H 1.0230 0.2891 0.2508 0.111 Uiso 0.43(3) 1 calc PR C 1
C46G C 1.0021(7) 0.2832(6) 0.3022(7) 0.098(8) Uani 0.43(3) 1 d PDU C 1
H46A H 1.0251 0.2790 0.3141 0.117 Uiso 0.43(3) 1 calc PR C 1
C47G C 0.9726(8) 0.2657(7) 0.3215(7) 0.103(9) Uani 0.43(3) 1 d PDU C 1
H47A H 0.9710 0.2717 0.3475 0.124 Uiso 0.43(3) 1 calc PR C 1
H47B H 0.9778 0.2443 0.3206 0.124 Uiso 0.43(3) 1 calc PR C 1
C48G C 0.9374(7) 0.2721(6) 0.3016(9) 0.110(9) Uani 0.43(3) 1 d PDU C 1
H48A H 0.9185 0.2601 0.3133 0.132 Uiso 0.43(3) 1 calc PR C 1
C49G C 0.9395(7) 0.2642(6) 0.2625(8) 0.109(9) Uani 0.43(3) 1 d PDU C 1
H49A H 0.9167 0.2677 0.2506 0.130 Uiso 0.43(3) 1 calc PR C 1
H49B H 0.9453 0.2430 0.2600 0.130 Uiso 0.43(3) 1 calc PR C 1
O4H O 0.9572(13) 0.3600(6) 0.2727(14) 0.33(3) Uani 0.57(3) 1 d PDU C 2
C40H C 0.9602(9) 0.3277(6) 0.2770(9) 0.177(13) Uani 0.57(3) 1 d PDU C 2
C41H C 0.9979(8) 0.3212(6) 0.2759(13) 0.183(14) Uani 0.57(3) 1 d PDU C 2
H41C H 1.0099 0.3328 0.2952 0.219 Uiso 0.57(3) 1 calc PR C 2
H41D H 1.0075 0.3274 0.2519 0.219 Uiso 0.57(3) 1 calc PR C 2
C42H C 0.9431(9) 0.3182(7) 0.3106(8) 0.156(12) Uani 0.57(3) 1 d PDU C 2
H42C H 0.9180 0.3235 0.3095 0.187 Uiso 0.57(3) 1 calc PR C 2
H42D H 0.9535 0.3287 0.3317 0.187 Uiso 0.57(3) 1 calc PR C 2
C43H C 0.9427(11) 0.3116(8) 0.2442(9) 0.208(16) Uani 0.57(3) 1 d PDU C 2
H43C H 0.9174 0.3159 0.2439 0.249 Uiso 0.57(3) 1 calc PR C 2
H43D H 0.9529 0.3186 0.2209 0.249 Uiso 0.57(3) 1 calc PR C 2
C44H C 1.0052(7) 0.2880(7) 0.2819(11) 0.174(13) Uani 0.57(3) 1 d PDU C 2
H44B H 1.0307 0.2835 0.2832 0.209 Uiso 0.57(3) 1 calc PR C 2
C45H C 0.9854(9) 0.2787(8) 0.3172(8) 0.173(13) Uani 0.57(3) 1 d PDU C 2
H45C H 0.9893 0.2574 0.3213 0.208 Uiso 0.57(3) 1 calc PR C 2
H45D H 0.9956 0.2895 0.3382 0.208 Uiso 0.57(3) 1 calc PR C 2
C46H C 0.9469(9) 0.2844(7) 0.3162(8) 0.166(12) Uani 0.57(3) 1 d PDU C 2
H46B H 0.9359 0.2784 0.3398 0.199 Uiso 0.57(3) 1 calc PR C 2
C47H C 0.9306(9) 0.2670(8) 0.2841(11) 0.210(16) Uani 0.57(3) 1 d PDU C 2
H47C H 0.9051 0.2704 0.2830 0.252 Uiso 0.57(3) 1 calc PR C 2
H47D H 0.9349 0.2456 0.2871 0.252 Uiso 0.57(3) 1 calc PR C 2
C48H C 0.9486(10) 0.2787(8) 0.2483(9) 0.206(14) Uani 0.57(3) 1 d PDU C 2
H48B H 0.9376 0.2686 0.2269 0.247 Uiso 0.57(3) 1 calc PR C 2
C49H C 0.9863(10) 0.2715(8) 0.2482(9) 0.183(14) Uani 0.57(3) 1 d PDU C 2
H49C H 0.9969 0.2780 0.2248 0.220 Uiso 0.57(3) 1 calc PR C 2
H49D H 0.9896 0.2500 0.2504 0.220 Uiso 0.57(3) 1 calc PR C 2
N1Q N 1.1263(4) 0.0177(2) 0.1916(3) 0.097(4) Uani 1 1 d . . .
C2Q C 1.1214(5) 0.0245(3) 0.2264(4) 0.101(4) Uani 1 1 d . . .
H2QA H 1.1406 0.0339 0.2380 0.121 Uiso 1 1 calc R . .
C3Q C 1.0923(4) 0.0199(3) 0.2486(3) 0.090(4) Uani 1 1 d . . .
H3QA H 1.0924 0.0243 0.2740 0.108 Uiso 1 1 calc R . .
C4Q C 1.0625(4) 0.0083(2) 0.2309(3) 0.074(3) Uani 1 1 d . . .
C5Q C 1.0655(4) 0.0018(2) 0.1935(3) 0.087(4) Uani 1 1 d . . .
H5QA H 1.0461 -0.0060 0.1805 0.104 Uiso 1 1 calc R . .
C6Q C 1.0965(5) 0.0066(3) 0.1755(4) 0.102(5) Uani 1 1 d . . .
H6QA H 1.0975 0.0019 0.1502 0.123 Uiso 1 1 calc R . .
N7Q N 1.0000 0.0000 0.4253(4) 0.106(7) Uani 1 2 d S . .
C8Q C 1.0297(5) -0.0014(2) 0.4058(3) 0.099(5) Uani 1 1 d . . .
H8QA H 1.0511 -0.0022 0.4188 0.118 Uiso 1 1 calc R . .
C9Q C 1.0310(4) -0.0016(2) 0.3680(3) 0.084(4) Uani 1 1 d . . .
H9QA H 1.0527 -0.0029 0.3556 0.100 Uiso 1 1 calc R . .
C10Q C 1.0000 0.0000 0.3483(4) 0.084(6) Uani 1 2 d S . .
C11Q C 1.0000 0.0000 0.3063(4) 0.077(4) Uani 1 2 d S . .
N12Q N 1.0306(3) 0.00434(17) 0.2889(2) 0.079(3) Uani 1 1 d . . .
C13Q C 1.0299(4) 0.0039(2) 0.2514(3) 0.082(4) Uani 1 1 d . . .
N14Q N 1.0000 0.0000 0.2313(3) 0.083(4) Uani 1 2 d S . .
N1R N 0.7805(5) 0.3558(4) 0.1627(6) 0.239(13) Uani 1 1 d GU . .
C2R C 0.7638(4) 0.3321(5) 0.1444(4) 0.222(12) Uani 1 1 d GU . .
H2RA H 0.7580 0.3338 0.1193 0.266 Uiso 1 1 calc R . .
C3R C 0.7559(3) 0.3058(4) 0.1637(5) 0.180(8) Uani 1 1 d GU . .
H3RA H 0.7447 0.2899 0.1515 0.217 Uiso 1 1 calc R . .
C4R C 0.7646(3) 0.3032(4) 0.2013(5) 0.166(8) Uani 1 1 d GU . .
C5R C 0.7813(4) 0.3269(5) 0.2196(4) 0.179(8) Uani 1 1 d GU . .
H5RA H 0.7872 0.3251 0.2447 0.214 Uiso 1 1 calc R . .
C6R C 0.7893(5) 0.3532(4) 0.2003(6) 0.243(12) Uani 1 1 d GU . .
H6RA H 0.8004 0.3690 0.2126 0.291 Uiso 1 1 calc R . .
N7R N 0.7500 0.2500 0.3981(7) 0.142(7) Uani 1 2 d SU . .
C8R C 0.7487(4) 0.2765(5) 0.3789(6) 0.126(5) Uani 1 1 d U . .
H8RA H 0.7476 0.2944 0.3921 0.152 Uiso 1 1 calc R . .
C9R C 0.7490(4) 0.2774(5) 0.3406(6) 0.140(5) Uani 1 1 d U . .
H9RA H 0.7485 0.2959 0.3284 0.167 Uiso 1 1 calc R . .
C10R C 0.7500 0.2500 0.3193(7) 0.119(6) Uani 1 2 d SU . .
C11R C 0.7500 0.2500 0.2732(8) 0.130(10) Uani 1 2 d S . .
N12R N 0.7570(3) 0.2773(4) 0.2593(6) 0.150(7) Uani 1 1 d . . .
C13R C 0.7554(4) 0.2738(5) 0.2197(5) 0.123(7) Uani 1 1 d . . .
N14R N 0.7500 0.2500 0.2001(6) 0.121(7) Uani 1 2 d S . .
N1N N 0.9399(3) 0.2064(3) 0.0380(3) 0.105(4) Uani 1 1 d D . .
O1N O 0.9398(4) 0.2310(2) 0.0185(3) 0.120(4) Uani 1 1 d D . .
O2N O 0.9139(4) 0.1871(3) 0.0366(4) 0.141(5) Uani 1 1 d D . .
O3N O 0.9670(4) 0.2013(2) 0.0567(3) 0.142(5) Uani 1 1 d D . .
N2N N 0.9197(3) 0.0549(2) 0.4426(2) 0.067(2) Uani 1 1 d . . .
O4N O 0.8963(2) 0.04053(18) 0.45911(19) 0.077(2) Uani 1 1 d . . .
O5N O 0.9162(4) 0.0635(3) 0.4099(3) 0.139(5) Uani 1 1 d . . .
O6N O 0.94852(19) 0.0604(2) 0.4570(2) 0.082(2) Uani 1 1 d . . .
N3N N 0.8468(4) 0.2037(4) 0.5263(5) 0.079(5) Uani 0.554(17) 1 d PDU D 1
O7N O 0.8130(4) 0.2035(5) 0.5205(6) 0.101(6) Uani 0.554(17) 1 d PDU D 1
O8N O 0.8661(4) 0.2055(5) 0.4970(4) 0.092(5) Uani 0.554(17) 1 d PDU D 1
O9N O 0.8601(5) 0.2024(6) 0.5577(5) 0.066(4) Uani 0.554(17) 1 d PDU D 1
O3WN O 0.8050(7) 0.2083(5) 0.4390(9) 0.115(9) Uani 0.554(17) 1 d P D 1
N3M N 0.8346(5) 0.1994(7) 0.4725(7) 0.120(10) Uani 0.446(17) 1 d PDU D 2
O7M O 0.8235(6) 0.1860(6) 0.5026(7) 0.112(9) Uani 0.446(17) 1 d PDU D 2
O8M O 0.8655(6) 0.2118(8) 0.4740(12) 0.160(13) Uani 0.446(17) 1 d PDU D 2
O9M O 0.8182(9) 0.2000(11) 0.4430(8) 0.151(16) Uani 0.446(17) 1 d PDU D 2
O3WM O 0.8575(13) 0.2052(11) 0.5685(9) 0.139(18) Uani 0.446(17) 1 d P D 2
N4N N 0.8598(3) 0.0521(3) 0.1015(3) 0.085(3) Uani 1 1 d . . .
O10N O 0.8739(2) 0.0687(2) 0.1254(3) 0.102(3) Uani 1 1 d . . .
O11N O 0.8307(3) 0.0619(3) 0.0853(3) 0.116(3) Uani 1 1 d . . .
O12N O 0.8756(3) 0.02851(17) 0.0912(2) 0.086(2) Uani 1 1 d . . .
N5N N 1.1436(5) 0.3642(5) 0.4421(4) 0.149(7) Uani 1 1 d DU . .
O13N O 1.1735(5) 0.3720(5) 0.4574(4) 0.192(7) Uani 1 1 d DU . .
O14N O 1.1224(7) 0.3854(6) 0.4334(6) 0.305(16) Uani 1 1 d DU . .
O15N O 1.1365(5) 0.3380(4) 0.4354(3) 0.195(8) Uani 1 1 d DU . .
N6N N 0.7525(5) 0.1384(5) 0.3544(5) 0.108(7) Uani 0.50 1 d PDU . .
O16N O 0.7479(6) 0.1140(4) 0.3723(5) 0.126(6) Uani 0.50 1 d PDU . .
O17N O 0.7803(5) 0.1528(7) 0.3647(6) 0.182(12) Uani 0.50 1 d PDU . .
O18N O 0.7318(5) 0.1485(5) 0.3305(5) 0.109(6) Uani 0.50 1 d PDU . .
N7N N 1.0000 0.0000 0.1026(3) 0.066(3) Uani 1 2 d SDU . .
O19N O 0.9962(4) 0.0304(3) 0.1037(5) 0.068(3) Uani 0.50 1 d PDU . .
O20N O 1.0346(3) -0.0049(3) 0.0978(4) 0.070(3) Uani 0.50 1 d PDU . .
O21N O 0.9812(6) -0.0198(5) 0.1033(5) 0.107(6) Uani 0.50 1 d PDU . .
N8N N 0.8619(9) 0.3794(7) 0.2222(11) 0.233(16) Uani 0.50 1 d PDU . .
O22N O 0.8629(8) 0.3598(6) 0.2501(9) 0.190(13) Uani 0.50 1 d PDU . .
O23N O 0.8892(10) 0.3761(8) 0.2011(10) 0.233(16) Uani 0.50 1 d PDU . .
O24N O 0.8531(9) 0.4060(7) 0.2229(14) 0.266(19) Uani 0.50 1 d PDU . .
N9N N 1.2118(8) 0.0874(5) 0.2213(6) 0.154(10) Uani 0.50 1 d PDU . .
O25N O 1.1837(8) 0.1001(7) 0.2356(6) 0.194(11) Uani 0.50 1 d PDU . .
O26N O 1.2195(11) 0.0626(5) 0.2364(8) 0.211(14) Uani 0.50 1 d PDU . .
O27N O 1.2337(5) 0.0970(4) 0.1990(7) 0.136(8) Uani 0.50 1 d PDU . .
O101 O 0.9473(2) 0.06327(18) 0.1385(2) 0.078(2) Uani 1 1 d U . .
O102 O 0.9851(3) 0.15560(18) 0.5407(2) 0.095(3) Uani 1 1 d U . .
O103 O 0.9380(3) 0.1901(2) 0.5018(3) 0.118(3) Uani 1 1 d U . .
O104 O 0.8094(4) 0.1482(4) 0.4316(5) 0.180(6) Uani 1 1 d U . .
O105 O 0.8296(4) 0.3773(3) 0.3222(4) 0.170(6) Uani 1 1 d U . .
O106 O 1.1753(3) 0.1531(3) 0.4120(4) 0.155(5) Uani 1 1 d U . .
O107 O 1.1770(5) 0.0570(5) -0.0281(5) 0.221(9) Uani 1 1 d U . .
O108 O 1.0890(5) 0.2491(3) 0.0625(6) 0.224(10) Uani 1 1 d U . .
O109 O 0.8530(4) 0.0424(6) 0.3743(3) 0.244(12) Uani 1 1 d U . .
O110 O 1.1491(6) 0.0501(7) 0.3644(6) 0.122(8) Uani 0.50 1 d PU . .
O111 O 0.7946(4) 0.0288(5) 0.0405(5) 0.209(8) Uani 1 1 d U . .
O112 O 0.9793(5) 0.2386(4) 0.5322(4) 0.079(4) Uani 0.50 1 d PU . .
O113 O 1.1831(5) 0.1309(5) 0.3276(9) 0.292(15) Uani 1 1 d U . .
O115 O 0.7908(4) 0.1133(4) 0.4833(6) 0.202(8) Uani 1 1 d U . .
O116 O 1.3090(5) 0.0227(4) 0.3080(6) 0.225(9) Uani 1 1 d U . .
O117 O 1.1964(3) 0.2309(3) 0.3026(9) 0.269(13) Uani 1 1 d U . .
O118 O 1.2147(4) 0.2482(4) 0.3745(8) 0.251(12) Uani 1 1 d U . .
O119 O 1.2035(5) 0.3089(5) 0.4305(4) 0.201(7) Uani 1 1 d U . .
O121 O 0.7313(6) 0.1114(6) 0.5405(6) 0.281(15) Uani 1 1 d U . .
O122 O 1.1415(5) 0.0869(5) 0.2938(9) 0.124(8) Uani 0.50 1 d PU . .
O123 O 0.9540(6) 0.3781(4) 0.3907(9) 0.315(17) Uani 1 1 d U . .
O124 O 1.3125(6) 0.0142(5) 0.2297(7) 0.255(12) Uani 1 1 d U . .
O125 O 1.1486(4) 0.2060(6) 0.5015(7) 0.260(13) Uani 1 1 d U . .
O126 O 0.7846(7) 0.0725(9) 0.4026(4) 0.188(15) Uani 0.50 1 d PU . .
O127 O 1.2385(5) 0.1520(7) 0.4548(5) 0.260(12) Uani 1 1 d U . .
O128 O 1.1696(5) 0.2129(6) 0.3998(10) 0.286(14) Uani 1 1 d U . .
O129 O 1.2408(6) 0.0625(5) 0.3195(8) 0.295(15) Uani 1 1 d U . .
O130 O 0.7746(8) 0.1582(8) 0.0273(7) 0.35(2) Uani 1 1 d U . .
O132 O 1.2644(7) 0.0082(5) 0.1172(10) 0.324(16) Uani 1 1 d U . .
O133 O 0.8595(6) 0.4318(6) 0.3470(7) 0.266(12) Uani 1 1 d U . .
O135 O 1.1204(6) 0.2910(6) 0.1206(6) 0.265(12) Uani 1 1 d U . .
O137 O 1.2096(9) 0.0196(6) 0.0062(8) 0.332(17) Uani 1 1 d U . .
O141 O 1.2156(7) 0.2492(6) 0.2396(12) 0.189(13) Uani 0.50 1 d PU . .
O142 O 0.8713(9) 0.4339(10) 0.1631(13) 0.23(2) Uani 0.50 1 d PU . .
O143 O 1.1370(9) 0.0266(10) 0.3326(10) 0.183(10) Uani 0.50 1 d PU . .
O145 O 0.9194(7) 0.4302(4) 0.3884(8) 0.269(13) Uani 1 1 d U . .
O146 O 1.1281(10) 0.4805(6) 0.4100(8) 0.165(11) Uani 0.50 1 d PU . .
O147 O 1.2534(7) 0.0480(6) 0.0706(10) 0.317(16) Uani 1 1 d U . .
O148 O 1.2383(9) 0.0885(7) 0.4461(9) 0.348(19) Uani 1 1 d U . .
O150 O 1.0880(13) 0.3949(7) 0.1965(13) 0.23(2) Uani 0.50 1 d PU . .
O151 O 1.1797(5) 0.1569(5) 0.2139(6) 0.215(10) Uani 1 1 d U . .
O152 O 1.2088(10) 0.1782(11) 0.1756(8) 0.224(19) Uani 0.50 1 d PU . .
O153 O 0.7312(6) 0.3773(5) 0.0720(9) 0.263(12) Uani 1 1 d U . .
O114 O 0.8211(6) 0.1208(3) 0.1263(3) 0.203(9) Uani 1 1 d U . .
O149 O 1.2198(7) 0.0560(11) 0.3903(9) 0.233(19) Uani 0.50 1 d PU . .
O154 O 0.7995(11) 0.2266(6) 0.0850(9) 0.180(11) Uani 0.50 1 d PU . .
O155 O 0.7611(16) 0.2396(8) 0.0794(11) 0.130(12) Uani 0.25 1 d PU . .
O156 O 0.7721(11) 0.4399(8) 0.0614(11) 0.215(16) Uani 0.50 1 d PU . .
O157 O 0.7543(9) 0.4250(7) 0.0267(13) 0.185(13) Uani 0.50 1 d PU . .
O158 O 1.0282(13) 0.3722(5) 0.1865(11) 0.24(2) Uani 0.50 1 d PU . .
O159 O 0.9877(9) 0.3052(8) 0.5215(9) 0.23(2) Uani 0.50 1 d PU . .
O161 O 0.7615(11) 0.2996(17) 0.5802(10) 0.30(3) Uani 0.50 1 d PU . .
O162 O 1.1489(8) 0.0251(10) 0.3646(10) 0.172(11) Uani 0.50 1 d PU . .
O163 O 0.8035(15) 0.2082(11) 0.0509(15) 0.26(2) Uani 0.50 1 d PU . .
O164 O 1.2817(11) 0.0160(17) -0.0219(10) 0.31(3) Uani 0.50 1 d PU . .
O165 O 1.0938(17) 0.3470(10) 0.1267(12) 0.28(3) Uani 0.50 1 d PU . .
O166 O 1.1817(9) 0.2623(13) 0.1439(11) 0.25(2) Uani 0.50 1 d PU . .
O167 O 0.7865(8) 0.3521(10) 0.5762(6) 0.188(15) Uani 0.50 1 d PU . .
O169 O 0.6809(9) 0.0161(13) 0.3722(15) 0.32(3) Uani 0.50 1 d PU . .
O170 O 1.2877(14) 0.0600(11) 0.1759(9) 0.26(2) Uani 0.50 1 d PU . .
O171 O 0.7533(13) 0.2329(11) 0.0499(15) 0.136(14) Uani 0.25 1 d PU . .
O172 O 0.8160(10) 0.4668(6) 0.1071(9) 0.176(12) Uani 0.50 1 d PU . .
O173 O 1.1881(10) 0.2254(11) 0.1169(11) 0.26(2) Uani 0.50 1 d PU . .
O175 O 1.1629(8) 0.3425(7) 0.1662(9) 0.166(11) Uani 0.50 1 d PU . .
O176 O 0.9870(10) 0.3652(10) 0.4792(10) 0.222(18) Uani 0.50 1 d PU . .
O177 O 0.8001(9) 0.0181(10) 0.4198(10) 0.219(17) Uani 0.50 1 d PU . .
O178 O 0.7477(12) 0.2329(11) -0.0237(14) 0.26(2) Uani 0.50 1 d PU . .
O179 O 0.9179(17) 0.4622(11) 0.4550(18) 0.34(3) Uani 0.50 1 d PU . .
O180 O 0.965(2) 0.4496(14) 0.272(2) 0.41(4) Uani 0.50 1 d PU . .
O181 O 1.0537(12) 0.3886(10) 0.257(2) 0.36(3) Uani 0.50 1 d PU . .
O182 O 1.0200(11) 0.3732(9) 0.365(2) 0.33(3) Uani 0.50 1 d PU . .
O183 O 0.8789(12) 0.4354(9) 0.0121(12) 0.24(2) Uani 0.50 1 d PU . .
O184 O 1.037(2) 0.3685(13) 0.4246(19) 0.40(4) Uani 0.50 1 d PU . .
O185 O 0.8911(9) 0.4628(9) 0.2822(9) 0.193(15) Uani 0.50 1 d PU . .
O186 O 0.9741(12) 0.3886(7) 0.1561(18) 0.32(3) Uani 0.50 1 d PU . .
O188 O 0.7630(17) 0.3171(11) 0.639(2) 0.33(3) Uani 0.50 1 d PU . .
O190 O 1.1352(9) 0.0619(11) 0.3131(13) 0.203(12) Uani 0.50 1 d PU . .
O191 O 1.2500 0.2500 0.246(2) 0.22(2) Uani 0.50 2 d SPU . .
O193 O 1.1803(16) 0.2182(11) 0.204(2) 0.32(3) Uani 0.50 1 d PU . .
O194 O 1.1759(14) 0.2443(11) 0.4429(13) 0.28(3) Uani 0.50 1 d PU . .
O196 O 0.8492(17) 0.4462(14) -0.0568(18) 0.36(3) Uani 0.50 1 d PU . .
O197 O 1.3681(13) -0.0212(10) 0.2256(16) 0.26(2) Uani 0.50 1 d PU . .
O200 O 1.2287(17) 0.2302(11) 0.0764(16) 0.31(3) Uani 0.50 1 d PU . .
O201 O 1.3338(17) 0.0418(15) -0.0046(14) 0.33(3) Uani 0.50 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1L Ru1 N1M 83.2(2) . .
N1L Ru1 S4A 88.11(16) . .
N1M Ru1 S4A 171.34(17) . .
N1L Ru1 S2A 179.22(17) . .
N1M Ru1 S2A 96.00(17) . .
S4A Ru1 S2A 92.66(8) . .
N1L Ru1 S3A 96.69(17) . .
N1M Ru1 S3A 94.46(16) . .
S4A Ru1 S3A 86.18(7) . .
S2A Ru1 S3A 83.21(8) . .
N1L Ru1 S1A 96.60(17) . .
N1M Ru1 S1A 95.53(16) . .
S4A Ru1 S1A 85.78(7) . .
S2A Ru1 S1A 83.61(7) . .
S3A Ru1 S1A 164.21(7) . .
N7L Ru2 N7O 84.1(2) . .
N7L Ru2 S4B 87.55(17) . .
N7O Ru2 S4B 171.70(17) . .
N7L Ru2 S2B 178.67(18) . .
N7O Ru2 S2B 96.34(18) . .
S4B Ru2 S2B 91.97(9) . .
N7L Ru2 S1B 97.94(17) . .
N7O Ru2 S1B 94.93(17) . .
S4B Ru2 S1B 86.04(7) . .
S2B Ru2 S1B 83.26(8) . .
N7L Ru2 S3B 95.94(17) . .
N7O Ru2 S3B 94.74(16) . .
S4B Ru2 S3B 86.26(7) . .
S2B Ru2 S3B 82.79(7) . .
S1B Ru2 S3B 163.81(7) . .
N13P Ru3 N13L 85.4(3) . .
N13P Ru3 S2C 169.7(2) . .
N13L Ru3 S2C 84.3(3) . .
N13P Ru3 S4C 85.2(2) . .
N13L Ru3 S4C 170.5(3) . .
S2C Ru3 S4C 105.10(15) . .
N13P Ru3 S3C 96.9(2) . .
N13L Ru3 S3C 96.0(2) . .
S2C Ru3 S3C 85.18(13) . .
S4C Ru3 S3C 84.46(12) . .
N13P Ru3 S1C 96.1(2) . .
N13L Ru3 S1C 97.4(2) . .
S2C Ru3 S1C 84.30(14) . .
S4C Ru3 S1C 84.27(13) . .
S3C Ru3 S1C 162.03(10) . .
N7P Ru4 N7M 83.4(3) . .
N7P Ru4 S4D 178.1(3) . .
N7M Ru4 S4D 98.1(3) . .
N7P Ru4 S2D 87.1(2) . .
N7M Ru4 S2D 170.5(3) . .
S4D Ru4 S2D 91.42(17) . .
N7P Ru4 S3D 96.7(3) . .
N7M Ru4 S3D 94.5(2) . .
S4D Ru4 S3D 84.38(15) . .
S2D Ru4 S3D 86.46(15) . .
N7P Ru4 S1D 95.9(3) . .
N7M Ru4 S1D 95.6(2) . .
S4D Ru4 S1D 82.80(14) . .
S2D Ru4 S1D 85.46(14) . .
S3D Ru4 S1D 164.65(11) . .
N13O Ru5 N13M 82.4(2) . .
N13O Ru5 S4E 88.2(2) . .
N13M Ru5 S4E 170.66(19) . .
N13O Ru5 S2E 176.6(2) . .
N13M Ru5 S2E 94.23(19) . .
S4E Ru5 S2E 95.10(13) . .
N13O Ru5 S3E 96.11(18) . .
N13M Ru5 S3E 95.02(19) . .
S4E Ru5 S3E 85.60(10) . .
S2E Ru5 S3E 83.50(10) . .
N13O Ru5 S1E 97.07(18) . .
N13M Ru5 S1E 95.48(19) . .
S4E Ru5 S1E 85.97(10) . .
S2E Ru5 S1E 83.86(10) . .
S3E Ru5 S1E 164.11(8) . .
N1P Ru6 N1O 84.0(3) . .
N1P Ru6 S4FA 178.1(2) . .
N1O Ru6 S4FA 97.7(2) . .
N1P Ru6 S2F 88.7(2) . .
N1O Ru6 S2F 172.5(2) . .
S4FA Ru6 S2F 89.65(15) . .
N1P Ru6 S3F 95.8(2) . .
N1O Ru6 S3F 95.77(19) . .
S4FA Ru6 S3F 84.99(13) . .
S2F Ru6 S3F 86.55(10) . .
N1P Ru6 S1F 97.4(2) . .
N1O Ru6 S1F 94.70(19) . .
S4FA Ru6 S1F 81.55(13) . .
S2F Ru6 S1F 84.63(10) . .
S3F Ru6 S1F 163.93(9) . .
N1P Ru6 S4FB 164.5(4) . .
N1O Ru6 S4FB 81.0(4) . .
S4FA Ru6 S4FB 17.3(3) . .
S2F Ru6 S4FB 106.4(4) . .
S3F Ru6 S4FB 81.9(3) . .
S1F Ru6 S4FB 87.7(3) . .
C6L N1L C2L 117.7(6) . .
C6L N1L Ru1 122.4(5) . .
C2L N1L Ru1 119.9(5) . .
N1L C2L C3L 123.2(7) . .
C2L C3L C4L 118.6(7) . .
C5L C4L C3L 119.4(7) . .
C5L C4L C19L 119.6(7) . .
C3L C4L C19L 121.0(6) . .
C4L C5L C6L 117.9(7) . .
N1L C6L C5L 123.1(7) . .
C8L N7L C12L 117.1(7) . .
C8L N7L Ru2 121.2(5) . .
C12L N7L Ru2 121.6(5) . .
N7L C8L C9L 123.8(7) . .
C8L C9L C10L 118.9(8) . .
C11L C10L C9L 117.7(7) . .
C11L C10L C21L 121.1(6) . .
C9L C10L C21L 121.2(7) . .
C10L C11L C12L 120.0(7) . .
N7L C12L C11L 122.4(7) . .
C14L N13L C18L 117.0(8) . .
C14L N13L Ru3 120.3(7) . .
C18L N13L Ru3 122.5(6) . .
N13L C14L C15L 122.7(9) . .
C14L C15L C16L 120.6(8) . .
C17L C16L C15L 117.3(8) . .
C17L C16L C23L 121.4(8) . .
C15L C16L C23L 121.3(7) . .
C18L C17L C16L 118.7(9) . .
N13L C18L C17L 123.6(9) . .
N24L C19L N20L 124.2(6) . .
N24L C19L C4L 118.1(6) . .
N20L C19L C4L 117.7(6) . .
C21L N20L C19L 115.1(6) . .
N22L C21L N20L 124.7(7) . .
N22L C21L C10L 117.9(6) . .
N20L C21L C10L 117.4(6) . .
C21L N22L C23L 115.3(6) . .
N24L C23L N22L 125.0(7) . .
N24L C23L C16L 116.4(7) . .
N22L C23L C16L 118.6(6) . .
C23L N24L C19L 115.5(6) . .
C6M N1M C2M 117.3(7) . .
C6M N1M Ru1 122.0(5) . .
C2M N1M Ru1 120.3(5) . .
N1M C2M C3M 123.5(7) . .
C2M C3M C4M 119.0(7) . .
C5M C4M C3M 116.8(7) . .
C5M C4M C19M 123.2(7) . .
C3M C4M C19M 120.0(7) . .
C4M C5M C6M 120.7(7) . .
N1M C6M C5M 122.7(7) . .
C8M N7M C12M 115.1(8) . .
C8M N7M Ru4 124.0(6) . .
C12M N7M Ru4 120.3(7) . .
N7M C8M C9M 125.5(9) . .
C8M C9M C10M 118.3(9) . .
C11M C10M C9M 116.6(8) . .
C11M C10M C21M 122.3(8) . .
C9M C10M C21M 121.1(8) . .
C12M C11M C10M 121.8(8) . .
N7M C12M C11M 122.7(10) . .
C14M N13M C18M 115.8(7) . .
C14M N13M Ru5 121.7(6) . .
C18M N13M Ru5 122.2(5) . .
N13M C14M C15M 124.7(8) . .
C14M C15M C16M 119.8(8) . .
C15M C16M C17M 117.3(8) . .
C15M C16M C23M 122.4(7) . .
C17M C16M C23M 120.2(8) . .
C18M C17M C16M 118.2(8) . .
N13M C18M C17M 124.1(8) . .
N20M C19M N24M 126.7(7) . .
N20M C19M C4M 116.4(7) . .
N24M C19M C4M 116.9(7) . .
C19M N20M C21M 114.3(7) . .
N22M C21M N20M 124.5(8) . .
N22M C21M C10M 118.8(7) . .
N20M C21M C10M 116.7(8) . .
C23M N22M C21M 114.9(7) . .
N22M C23M N24M 125.4(7) . .
N22M C23M C16M 118.6(7) . .
N24M C23M C16M 116.0(7) . .
C19M N24M C23M 114.2(7) . .
C2O N1O C6O 116.1(8) . .
C2O N1O Ru6 123.8(6) . .
C6O N1O Ru6 119.9(6) . .
N1O C2O C3O 123.0(8) . .
C4O C3O C2O 121.6(7) . .
C3O C4O C5O 116.8(7) . .
C3O C4O C19O 125.2(7) . .
C5O C4O C19O 118.0(7) . .
C6O C5O C4O 118.2(8) . .
C5O C6O N1O 124.2(9) . .
C12O N7O C8O 117.0(6) . .
C12O N7O Ru2 120.5(5) . .
C8O N7O Ru2 121.7(5) . .
C9O C8O N7O 122.0(7) . .
C8O C9O C10O 120.9(7) . .
C11O C10O C9O 117.7(7) . .
C11O C10O C21O 119.8(7) . .
C9O C10O C21O 122.5(7) . .
C12O C11O C10O 118.8(7) . .
N7O C12O C11O 123.7(7) . .
C14O N13O C18O 115.6(7) . .
C14O N13O Ru5 120.9(5) . .
C18O N13O Ru5 123.4(6) . .
N13O C14O C15O 125.0(8) . .
C14O C15O C16O 118.5(8) . .
C17O C16O C15O 117.0(8) . .
C17O C16O C23O 122.1(7) . .
C15O C16O C23O 120.8(8) . .
C18O C17O C16O 118.3(8) . .
N13O C18O C17O 125.4(8) . .
N24O C19O N20O 125.6(7) . .
N24O C19O C4O 118.6(7) . .
N20O C19O C4O 115.8(7) . .
C21O N20O C19O 114.3(6) . .
N20O C21O N22O 125.1(7) . .
N20O C21O C10O 117.4(7) . .
N22O C21O C10O 117.4(7) . .
C23O N22O C21O 115.2(7) . .
N22O C23O N24O 123.3(7) . .
N22O C23O C16O 118.8(7) . .
N24O C23O C16O 117.8(7) . .
C19O N24O C23O 116.5(7) . .
C2P N1P C6P 118.1(8) . .
C2P N1P Ru6 122.5(6) . .
C6P N1P Ru6 119.2(6) . .
N1P C2P C3P 123.1(9) . .
C2P C3P C4P 120.8(9) . .
C5P C4P C3P 116.4(9) . .
C5P C4P C19P 122.4(8) . .
C3P C4P C19P 121.1(9) . .
C4P C5P C6P 121.5(9) . .
N1P C6P C5P 120.1(9) . .
C12P N7P C8P 115.5(9) . .
C12P N7P Ru4 121.8(8) . .
C8P N7P Ru4 122.4(7) . .
N7P C8P C9P 124.4(10) . .
C10P C9P C8P 119.4(11) . .
C9P C10P C11P 117.5(10) . .
C9P C10P C21P 121.9(10) . .
C11P C10P C21P 120.7(10) . .
C12P C11P C10P 117.8(11) . .
N7P C12P C11P 125.3(11) . .
C18P N13P C14P 116.2(8) . .
C18P N13P Ru3 121.8(6) . .
C14P N13P Ru3 121.1(7) . .
N13P C14P C15P 124.1(11) . .
C16P C15P C14P 119.5(10) . .
C15P C16P C17P 116.8(10) . .
C15P C16P C23P 123.1(9) . .
C17P C16P C23P 120.1(9) . .
C18P C17P C16P 121.0(10) . .
N13P C18P C17P 122.2(9) . .
N24P C19P N20P 123.9(9) . .
N24P C19P C4P 118.4(9) . .
N20P C19P C4P 117.7(8) . .
C21P N20P C19P 115.1(9) . .
N22P C21P N20P 125.7(10) . .
N22P C21P C10P 116.9(9) . .
N20P C21P C10P 117.4(9) . .
C21P N22P C23P 115.8(9) . .
N22P C23P N24P 124.3(9) . .
N22P C23P C16P 119.1(9) . .
N24P C23P C16P 116.6(9) . .
C19P N24P C23P 115.2(8) . .
C1A S1A C8A 101.0(4) . .
C1A S1A Ru1 104.3(3) . .
C8A S1A Ru1 102.2(3) . .
C2A S2A C3A 107.3(5) . .
C2A S2A Ru1 101.6(3) . .
C3A S2A Ru1 100.8(3) . .
C5A S3A C4A 102.3(4) . .
C5A S3A Ru1 103.1(3) . .
C4A S3A Ru1 103.5(3) . .
C6A S4A C7A 105.7(4) . .
C6A S4A Ru1 103.4(3) . .
C7A S4A Ru1 104.0(3) . .
C2A C1A S1A 112.3(5) . .
C1A C2A S2A 106.5(6) . .
C4A C3A S2A 105.4(7) . .
C3A C4A S3A 112.5(6) . .
C6A C5A S3A 112.2(6) . .
C5A C6A S4A 106.4(6) . .
C8A C7A S4A 106.1(6) . .
C7A C8A S1A 114.2(6) . .
C8B S1B C1B 100.4(5) . .
C8B S1B Ru2 103.6(3) . .
C1B S1B Ru2 104.3(3) . .
C2B S2B C3B 106.6(5) . .
C2B S2B Ru2 102.3(3) . .
C3B S2B Ru2 102.3(3) . .
C5B S3B C4B 102.4(4) . .
C5B S3B Ru2 102.0(3) . .
C4B S3B Ru2 104.2(3) . .
C6B S4B C7B 105.0(4) . .
C6B S4B Ru2 104.0(3) . .
C7B S4B Ru2 104.4(3) . .
C2B C1B S1B 112.9(6) . .
C1B C2B S2B 107.7(7) . .
C4B C3B S2B 105.5(6) . .
C3B C4B S3B 113.5(5) . .
C6B C5B S3B 114.2(6) . .
C5B C6B S4B 105.8(5) . .
C8B C7B S4B 105.6(6) . .
C7B C8B S1B 113.9(6) . .
C8C S1C C1C 99.4(7) . .
C8C S1C Ru3 104.3(5) . .
C1C S1C Ru3 103.5(6) . .
C3C S2C C2C 107.7(9) . .
C3C S2C Ru3 107.0(8) . .
C2C S2C Ru3 106.9(6) . .
C4C S3C C5C 100.9(6) . .
C4C S3C Ru3 103.2(5) . .
C5C S3C Ru3 103.6(5) . .
C7C S4C C6C 105.8(9) . .
C7C S4C Ru3 107.2(6) . .
C6C S4C Ru3 107.1(6) . .
C2C C1C S1C 116.4(11) . .
C1C C2C S2C 106.6(10) . .
S2C C3C C4C 112.1(13) . .
C3C C4C S3C 109.4(16) . .
C6C C5C S3C 116.4(10) . .
C5C C6C S4C 107.4(11) . .
S4C C7C C8C 106.7(10) . .
C7C C8C S1C 110.0(12) . .
C8D S1D C1D 102.7(6) . .
C8D S1D Ru4 104.1(5) . .
C1D S1D Ru4 103.3(5) . .
C2D S2D C3D 109.3(11) . .
C2D S2D Ru4 105.6(5) . .
C3D S2D Ru4 101.5(6) . .
C4D S3D C5D 99.4(9) . .
C4D S3D Ru4 102.2(7) . .
C5D S3D Ru4 105.1(6) . .
C7D S4D C6D 111.5(9) . .
C7D S4D Ru4 101.9(5) . .
C6D S4D Ru4 100.0(6) . .
C2D C1D S1D 115.0(12) . .
C1D C2D S2D 106.3(9) . .
C4D C3D S2D 107.3(14) . .
C3D C4D S3D 116.5(14) . .
C6D C5D S3D 109.1(11) . .
C5D C6D S4D 110.1(14) . .
C8D C7D S4D 111.5(11) . .
C7D C8D S1D 114.6(10) . .
C8E S1E C1E 101.4(6) . .
C8E S1E Ru5 101.6(4) . .
C1E S1E Ru5 103.8(4) . .
C3E S2E C2E 111.7(8) . .
C3E S2E Ru5 102.7(5) . .
C2E S2E Ru5 102.7(5) . .
C5E S3E C4E 101.2(5) . .
C5E S3E Ru5 103.5(4) . .
C4E S3E Ru5 103.9(3) . .
C6E S4E C7E 107.8(7) . .
C6E S4E Ru5 104.1(5) . .
C7E S4E Ru5 104.2(4) . .
C2E C1E S1E 111.8(8) . .
C1E C2E S2E 105.7(10) . .
C4E C3E S2E 111.4(11) . .
C3E C4E S3E 110.8(8) . .
C6E C5E S3E 112.7(8) . .
C5E C6E S4E 109.4(9) . .
C8E C7E S4E 105.6(8) . .
C7E C8E S1E 115.7(8) . .
C8FA S1F C8FB 16.1(15) . .
C8FA S1F C1F 105.5(8) . .
C8FB S1F C1F 95(2) . .
C8FA S1F Ru6 106.1(5) . .
C8FB S1F Ru6 97.1(15) . .
C1F S1F Ru6 103.0(4) . .
C4F S3F C5FB 106.9(17) . .
C4F S3F C5FA 99.9(10) . .
C5FB S3F C5FA 9.6(19) . .
C4F S3F Ru6 102.7(4) . .
C5FB S3F Ru6 106.8(13) . .
C5FA S3F Ru6 102.6(6) . .
C2F C1F S1F 113.4(9) . .
C1F C2F S2F 105.2(9) . .
C2F S2F C3F 105.4(6) . .
C2F S2F Ru6 104.8(4) . .
C3F S2F Ru6 103.6(4) . .
C4F C3F S2F 104.6(7) . .
C3F C4F S3F 113.4(8) . .
C6FA C5FA S3F 111.1(14) . .
C5FA C6FA S4FA 104.7(10) . .
C7FA S4FA C6FA 105.2(8) . .
C7FA S4FA Ru6 101.0(5) . .
C6FA S4FA Ru6 99.0(5) . .
C8FA C7FA S4FA 109.7(11) . .
C7FA C8FA S1F 111.0(11) . .
C7FB S4FB C6FB 109.4(19) . .
C7FB S4FB Ru6 98.7(17) . .
C6FB S4FB Ru6 110.3(14) . .
C6FB C5FB S3F 115(3) . .
C5FB C6FB S4FB 104(2) . .
C8FB C7FB S4FB 100(3) . .
C7FB C8FB S1F 120(3) . .
O1G C10G C12G 112.7(11) . .
O1G C10G C11G 107.9(11) . .
C12G C10G C11G 111.2(11) . .
O1G C10G C13G 107.7(9) . .
C12G C10G C13G 109.5(11) . .
C11G C10G C13G 107.7(10) . .
C10G C11G C14G 111.9(10) . .
C10G C12G C16G 109.8(10) . .
C18G C13G C10G 110.7(9) . .
C15G C14G C11G 107.2(11) . .
C15G C14G C19G 108.4(12) . .
C11G C14G C19G 106.2(11) . .
C16G C15G C14G 111.2(10) . .
C15G C16G C12G 107.1(11) . .
C15G C16G C17G 111.9(12) . .
C12G C16G C17G 110.5(12) . .
C16G C17G C18G 107.3(10) . .
C19G C18G C13G 111.8(12) . .
C19G C18G C17G 110.6(12) . .
C13G C18G C17G 106.4(11) . .
C18G C19G C14G 110.7(9) . .
O2G C20G C21G 103.8(15) . .
O2G C20G C22G 115.7(19) . .
C21G C20G C22G 108(2) . .
O2G C20G C23G 108.1(16) . .
C21G C20G C23G 104(2) . .
C22G C20G C23G 115.6(19) . .
C20G C21G C24G 108.5(14) . .
C20G C22G C26G 112.4(15) . .
C20G C23G C28G 106.6(16) . .
C29G C24G C25G 114.6(16) . .
C29G C24G C21G 99.3(19) . .
C25G C24G C21G 102.2(16) . .
C26G C25G C24G 115.0(16) . .
C27G C26G C25G 120.5(19) . .
C27G C26G C22G 104.1(17) . .
C25G C26G C22G 86.9(18) . .
C26G C27G C28G 116.6(19) . .
C27G C28G C29G 117.1(19) . .
C27G C28G C23G 106(2) . .
C29G C28G C23G 108(2) . .
C28G C29G C24G 111(2) . .
O3G C30G C32G 107.7(13) . .
O3G C30G C31G 110.1(13) . .
C32G C30G C31G 110.5(15) . .
O3G C30G C33G 109.8(12) . .
C32G C30G C33G 111.0(15) . .
C31G C30G C33G 107.7(16) . .
C30G C31G C34G 111.3(12) . .
C30G C32G C36G 111.0(13) . .
C38G C33G C30G 109.7(13) . .
C31G C34G C35G 108.8(15) . .
C31G C34G C39G 106.1(16) . .
C35G C34G C39G 106.6(15) . .
C36G C35G C34G 111.2(12) . .
C35G C36G C37G 112.0(14) . .
C35G C36G C32G 106.2(15) . .
C37G C36G C32G 110.2(14) . .
C36G C37G C38G 108.0(13) . .
C39G C38G C33G 109.1(16) . .
C39G C38G C37G 110.6(14) . .
C33G C38G C37G 108.7(15) . .
C38G C39G C34G 111.3(14) . .
C32H C30H O3H 110.7(17) . .
C32H C30H C31H 111.0(17) . .
O3H C30H C31H 108.1(17) . .
C32H C30H C33H 109.2(18) . .
O3H C30H C33H 108.7(16) . .
C31H C30H C33H 109.1(18) . .
C30H C31H C34H 111.9(16) . .
C30H C32H C36H 112.5(17) . .
C38H C33H C30H 107.5(14) . .
C31H C34H C35H 109.2(18) . .
C31H C34H C39H 103.4(18) . .
C35H C34H C39H 107.7(18) . .
C36H C35H C34H 112.7(16) . .
C35H C36H C37H 108.3(19) . .
C35H C36H C32H 104.6(18) . .
C37H C36H C32H 112.6(18) . .
C36H C37H C38H 107.7(16) . .
C39H C38H C33H 111.5(19) . .
C39H C38H C37H 109.0(19) . .
C33H C38H C37H 111.1(19) . .
C38H C39H C34H 110.2(17) . .
C42G C40G O4G 110(2) . .
C42G C40G C41G 108.4(18) . .
O4G C40G C41G 112.3(19) . .
C42G C40G C43G 113.0(19) . .
O4G C40G C43G 107.1(18) . .
C41G C40G C43G 106.4(19) . .
C40G C41G C44G 113.5(16) . .
C40G C42G C46G 112.0(16) . .
C48G C43G C40G 109.0(16) . .
C41G C44G C45G 108.6(18) . .
C41G C44G C49G 105.3(18) . .
C45G C44G C49G 106.9(18) . .
C46G C45G C44G 111.2(16) . .
C45G C46G C47G 113.0(19) . .
C45G C46G C42G 105.4(18) . .
C47G C46G C42G 107.7(17) . .
C46G C47G C48G 108.7(16) . .
C49G C48G C43G 112(2) . .
C49G C48G C47G 110.9(19) . .
C43G C48G C47G 107.3(19) . .
C48G C49G C44G 110.0(17) . .
C42H C40H C41H 114(2) . .
C42H C40H O4H 110(2) . .
C41H C40H O4H 106(2) . .
C42H C40H C43H 108(2) . .
C41H C40H C43H 108(2) . .
O4H C40H C43H 110(2) . .
C40H C41H C44H 111.4(17) . .
C40H C42H C46H 111.0(16) . .
C48H C43H C40H 108.7(17) . .
C41H C44H C45H 107.1(19) . .
C41H C44H C49H 105.3(19) . .
C45H C44H C49H 106.9(19) . .
C46H C45H C44H 114.4(17) . .
C45H C46H C47H 109(2) . .
C45H C46H C42H 105.5(19) . .
C47H C46H C42H 111(2) . .
C46H C47H C48H 106.5(17) . .
C49H C48H C43H 111(2) . .
C49H C48H C47H 111(2) . .
C43H C48H C47H 110(2) . .
C48H C49H C44H 109.6(18) . .
C2Q N1Q C6Q 112.1(14) . .
N1Q C2Q C3Q 129.7(16) . .
C2Q C3Q C4Q 115.9(12) . .
C5Q C4Q C3Q 117.3(13) . .
C5Q C4Q C13Q 122.5(13) . .
C3Q C4Q C13Q 120.3(10) . .
C6Q C5Q C4Q 120.2(15) . .
C5Q C6Q N1Q 124.7(12) . .
C8Q N7Q C8Q 116.0(15) . 2_755
N7Q C8Q C9Q 124.0(16) . .
C8Q C9Q C10Q 119.1(15) . .
C9Q C10Q C9Q 117.9(14) 2_755 .
C9Q C10Q C11Q 121.1(7) 2_755 .
C9Q C10Q C11Q 121.1(7) . .
N12Q C11Q N12Q 123.9(14) 2_755 .
N12Q C11Q C10Q 118.0(7) 2_755 .
N12Q C11Q C10Q 118.0(7) . .
C11Q N12Q C13Q 116.7(13) . .
N12Q C13Q N14Q 123.7(13) . .
N12Q C13Q C4Q 119.3(13) . .
N14Q C13Q C4Q 117.0(9) . .
C13Q N14Q C13Q 115.2(13) . 2_755
C2R N1R C6R 120.0 . .
C3R C2R N1R 120.0 . .
C2R C3R C4R 120.0 . .
C5R C4R C3R 120.0 . .
C5R C4R C13R 123.7(15) . .
C3R C4R C13R 116.3(15) . .
C4R C5R C6R 120.0 . .
C5R C6R N1R 120.0 . .
C8R N7R C8R 119(3) . 6_655
N7R C8R C9R 122(2) . .
C8R C9R C10R 120(2) . .
C9R C10R C9R 116(3) 6_655 .
C9R C10R C11R 122.2(13) 6_655 .
C9R C10R C11R 122.2(13) . .
N12R C11R N12R 136(3) . 6_655
N12R C11R C10R 111.8(15) . .
N12R C11R C10R 111.8(15) 6_655 .
C11R N12R C13R 105(2) . .
N14R C13R N12R 130(2) . .
N14R C13R C4R 120.7(16) . .
N12R C13R C4R 109.3(19) . .
C13R N14R C13R 114(2) . 6_655
O3N N1N O1N 116.6(12) . .
O3N N1N O2N 121.2(12) . .
O1N N1N O2N 122.1(12) . .
O6N N2N O5N 115.5(10) . .
O6N N2N O4N 122.1(8) . .
O5N N2N O4N 122.3(10) . .
O9N N3N O8N 121.6(16) . .
O9N N3N O7N 123.2(16) . .
O8N N3N O7N 115.2(15) . .
O9M N3M O8M 119(2) . .
O9M N3M O7M 124(2) . .
O8M N3M O7M 116.6(19) . .
O10N N4N O12N 119.5(11) . .
O10N N4N O11N 117.4(12) . .
O12N N4N O11N 122.8(11) . .
O15N N5N O14N 121.4(19) . .
O15N N5N O13N 121.9(17) . .
O14N N5N O13N 116.7(19) . .
O18N N6N O16N 124.8(19) . .
O18N N6N O17N 122(2) . .
O16N N6N O17N 113.2(18) . .
O21N N7N O21N 177(2) 2_755 .
O21N N7N O20N 119.1(13) 2_755 2_755
O21N N7N O20N 61.3(13) . 2_755
O21N N7N O20N 61.3(13) 2_755 .
O21N N7N O20N 119.1(13) . .
O20N N7N O20N 165.0(15) 2_755 .
O21N N7N O19N 44.8(12) 2_755 .
O21N N7N O19N 135.1(12) . .
O20N N7N O19N 74.8(9) 2_755 .
O20N N7N O19N 105.7(8) . .
O21N N7N O19N 135.1(12) 2_755 2_755
O21N N7N O19N 44.8(12) . 2_755
O20N N7N O19N 105.7(8) 2_755 2_755
O20N N7N O19N 74.8(9) . 2_755
O19N N7N O19N 176.8(16) . 2_755
O21N O19N N7N 55.0(11) 2_755 .
O21N O19N O20N 106.4(15) 2_755 2_755
N7N O19N O20N 51.8(7) . 2_755
O21N O20N N7N 51.5(8) 2_755 .
O21N O20N O19N 104.4(10) 2_755 2_755
N7N O20N O19N 53.4(6) . 2_755
O19N O21N N7N 80.3(13) 2_755 .
O19N O21N O20N 146.5(18) 2_755 2_755
N7N O21N O20N 67.2(12) . 2_755
O24N N8N O23N 110(2) . .
O24N N8N O22N 129(3) . .
O23N N8N O22N 110(2) . .
O27N N9N O26N 116(2) . .
O27N N9N O25N 130(2) . .
O26N N9N O25N 113(2) . .
O162 O110 O143 50(3) . .
O162 O143 O110 44(2) . .
O162 O143 O190 116(4) . .
O110 O143 O190 73(3) . .
O163 O154 O155 101(3) . .
O171 O155 O155 91(5) . 6_655
O171 O155 O154 105(5) . .
O155 O155 O154 153(6) 6_655 .
O171 O155 O171 62(4) . 6_655
O155 O155 O171 42(2) 6_655 6_655
O154 O155 O171 130(4) . 6_655
O110 O162 O143 87(5) . .
O155 O171 O171 77(3) . 6_655
O155 O171 O155 47(5) . 6_655
O171 O171 O155 41(2) 6_655 6_655
O122 O190 O143 165(3) . .
O141 O191 O141 161(8) 6_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1L 2.126(5) .
Ru1 N1M 2.146(6) .
Ru1 S4A 2.287(2) .
Ru1 S2A 2.294(2) .
Ru1 S3A 2.358(2) .
Ru1 S1A 2.3687(19) .
Ru2 N7L 2.143(6) .
Ru2 N7O 2.148(6) .
Ru2 S4B 2.2810(19) .
Ru2 S2B 2.299(2) .
Ru2 S1B 2.365(2) .
Ru2 S3B 2.3766(19) .
Ru3 N13P 2.128(8) .
Ru3 N13L 2.149(8) .
Ru3 S2C 2.290(4) .
Ru3 S4C 2.292(3) .
Ru3 S3C 2.373(3) .
Ru3 S1C 2.395(3) .
Ru4 N7P 2.106(8) .
Ru4 N7M 2.143(7) .
Ru4 S4D 2.283(4) .
Ru4 S2D 2.301(4) .
Ru4 S3D 2.366(4) .
Ru4 S1D 2.368(3) .
Ru5 N13O 2.129(7) .
Ru5 N13M 2.148(6) .
Ru5 S4E 2.286(3) .
Ru5 S2E 2.294(3) .
Ru5 S3E 2.372(2) .
Ru5 S1E 2.373(2) .
Ru6 N1P 2.130(8) .
Ru6 N1O 2.138(7) .
Ru6 S4FA 2.266(4) .
Ru6 S2F 2.305(3) .
Ru6 S3F 2.367(3) .
Ru6 S1F 2.371(3) .
Ru6 S4FB 2.396(12) .
N1L C6L 1.321(9) .
N1L C2L 1.353(9) .
C2L C3L 1.373(10) .
C3L C4L 1.396(11) .
C4L C5L 1.368(10) .
C4L C19L 1.465(10) .
C5L C6L 1.422(10) .
N7L C8L 1.337(10) .
N7L C12L 1.341(9) .
C8L C9L 1.367(11) .
C9L C10L 1.399(10) .
C10L C11L 1.365(11) .
C10L C21L 1.474(10) .
C11L C12L 1.387(11) .
N13L C14L 1.343(12) .
N13L C18L 1.364(14) .
C14L C15L 1.360(13) .
C15L C16L 1.406(12) .
C16L C17L 1.389(12) .
C16L C23L 1.475(12) .
C17L C18L 1.379(15) .
C19L N24L 1.338(10) .
C19L N20L 1.354(9) .
N20L C21L 1.338(9) .
C21L N22L 1.337(10) .
N22L C23L 1.340(10) .
C23L N24L 1.330(9) .
N1M C6M 1.320(10) .
N1M C2M 1.341(10) .
C2M C3M 1.395(11) .
C3M C4M 1.397(11) .
C4M C5M 1.373(11) .
C4M C19M 1.489(10) .
C5M C6M 1.398(11) .
N7M C8M 1.354(14) .
N7M C12M 1.356(12) .
C8M C9M 1.360(15) .
C9M C10M 1.411(13) .
C10M C11M 1.370(13) .
C10M C21M 1.469(12) .
C11M C12M 1.364(14) .
N13M C14M 1.323(10) .
N13M C18M 1.333(11) .
C14M C15M 1.365(12) .
C15M C16M 1.370(13) .
C16M C17M 1.395(12) .
C16M C23M 1.481(11) .
C17M C18M 1.391(13) .
C19M N20M 1.324(10) .
C19M N24M 1.328(10) .
N20M C21M 1.348(11) .
C21M N22M 1.342(11) .
N22M C23M 1.336(11) .
C23M N24M 1.336(10) .
N1O C2O 1.350(11) .
N1O C6O 1.370(12) .
C2O C3O 1.370(12) .
C3O C4O 1.348(11) .
C4O C5O 1.452(12) .
C4O C19O 1.487(11) .
C5O C6O 1.352(14) .
N7O C12O 1.346(9) .
N7O C8O 1.365(10) .
C8O C9O 1.349(11) .
C9O C10O 1.396(11) .
C10O C11O 1.380(10) .
C10O C21O 1.477(10) .
C11O C12O 1.378(11) .
N13O C14O 1.320(12) .
N13O C18O 1.327(11) .
C14O C15O 1.360(13) .
C15O C16O 1.409(12) .
C16O C17O 1.386(12) .
C16O C23O 1.463(11) .
C17O C18O 1.366(12) .
C19O N24O 1.307(10) .
C19O N20O 1.344(10) .
N20O C21O 1.329(10) .
C21O N22O 1.366(10) .
N22O C23O 1.326(10) .
C23O N24O 1.361(11) .
N1P C2P 1.336(12) .
N1P C6P 1.346(12) .
C2P C3P 1.360(14) .
C3P C4P 1.372(13) .
C4P C5P 1.370(13) .
C4P C19P 1.452(14) .
C5P C6P 1.403(13) .
N7P C12P 1.315(14) .
N7P C8P 1.338(15) .
C8P C9P 1.388(16) .
C9P C10P 1.333(15) .
C10P C11P 1.438(16) .
C10P C21P 1.480(14) .
C11P C12P 1.360(16) .
N13P C18P 1.340(13) .
N13P C14P 1.352(13) .
C14P C15P 1.386(15) .
C15P C16P 1.350(15) .
C16P C17P 1.408(14) .
C16P C23P 1.462(14) .
C17P C18P 1.369(15) .
C19P N24P 1.348(13) .
C19P N20P 1.366(13) .
N20P C21P 1.352(13) .
C21P N22P 1.312(13) .
N22P C23P 1.350(13) .
C23P N24P 1.367(12) .
S1A C1A 1.843(8) .
S1A C8A 1.851(8) .
S2A C2A 1.784(10) .
S2A C3A 1.811(9) .
S3A C5A 1.835(9) .
S3A C4A 1.864(9) .
S4A C6A 1.805(9) .
S4A C7A 1.805(8) .
C1A C2A 1.544(12) .
C3A C4A 1.467(14) .
C5A C6A 1.520(13) .
C7A C8A 1.486(12) .
S1B C8B 1.838(9) .
S1B C1B 1.872(9) .
S2B C2B 1.791(10) .
S2B C3B 1.798(9) .
S3B C5B 1.825(7) .
S3B C4B 1.836(7) .
S4B C6B 1.820(8) .
S4B C7B 1.826(9) .
C1B C2B 1.511(14) .
C3B C4B 1.509(13) .
C5B C6B 1.495(12) .
C7B C8B 1.544(12) .
S1C C8C 1.791(14) .
S1C C1C 1.818(15) .
S2C C3C 1.57(3) .
S2C C2C 1.808(17) .
S3C C4C 1.816(14) .
S3C C5C 1.853(11) .
S4C C7C 1.660(19) .
S4C C6C 1.818(18) .
C1C C2C 1.48(2) .
C3C C4C 1.62(3) .
C5C C6C 1.44(2) .
C7C C8C 1.66(2) .
S1D C8D 1.827(11) .
S1D C1D 1.861(13) .
S2D C2D 1.844(14) .
S2D C3D 1.843(16) .
S3D C4D 1.799(16) .
S3D C5D 1.895(17) .
S4D C7D 1.788(13) .
S4D C6D 1.815(15) .
C1D C2D 1.46(2) .
C3D C4D 1.46(3) .
C5D C6D 1.52(3) .
C7D C8D 1.39(2) .
S1E C8E 1.827(12) .
S1E C1E 1.836(10) .
S2E C3E 1.705(15) .
S2E C2E 1.732(15) .
S3E C5E 1.841(11) .
S3E C4E 1.861(10) .
S4E C6E 1.795(15) .
S4E C7E 1.801(14) .
C1E C2E 1.595(19) .
C3E C4E 1.482(18) .
C5E C6E 1.470(19) .
C7E C8E 1.493(18) .
S1F C8FA 1.837(13) .
S1F C8FB 1.842(18) .
S1F C1F 1.844(12) .
S3F C4F 1.819(10) .
S3F C5FB 1.859(17) .
S3F C5FA 1.862(14) .
C1F C2F 1.506(15) .
C2F S2F 1.788(12) .
S2F C3F 1.826(12) .
C3F C4F 1.557(14) .
C5FA C6FA 1.505(19) .
C6FA S4FA 1.841(12) .
S4FA C7FA 1.814(13) .
C7FA C8FA 1.496(18) .
S4FB C7FB 1.830(18) .
S4FB C6FB 1.832(18) .
C5FB C6FB 1.512(18) .
C7FB C8FB 1.513(18) .
O1G C10G 1.446(13) .
C10G C12G 1.453(17) .
C10G C11G 1.458(16) .
C10G C13G 1.539(15) .
C11G C14G 1.525(16) .
C12G C16G 1.518(17) .
C13G C18G 1.486(16) .
C14G C15G 1.520(16) .
C14G C19G 1.577(18) .
C15G C16G 1.480(17) .
C16G C17G 1.524(17) .
C17G C18G 1.562(17) .
C18G C19G 1.444(18) .
O2G C20G 1.406(18) .
C20G C21G 1.42(3) .
C20G C22G 1.46(3) .
C20G C23G 1.48(3) .
C21G C24G 1.74(3) .
C22G C26G 1.74(3) .
C23G C28G 1.65(3) .
C24G C29G 1.47(3) .
C24G C25G 1.52(3) .
C25G C26G 1.39(3) .
C26G C27G 1.38(3) .
C27G C28G 1.38(3) .
C28G C29G 1.39(3) .
O3G C30G 1.446(14) .
C30G C32G 1.450(19) .
C30G C31G 1.453(18) .
C30G C33G 1.520(18) .
C31G C34G 1.519(19) .
C32G C36G 1.525(19) .
C33G C38G 1.518(18) .
C34G C35G 1.527(19) .
C34G C39G 1.59(2) .
C35G C36G 1.475(19) .
C36G C37G 1.512(19) .
C37G C38G 1.54(2) .
C38G C39G 1.44(2) .
O3H C30H 1.447(17) .
C30H C32H 1.44(2) .
C30H C31H 1.45(2) .
C30H C33H 1.534(19) .
C31H C34H 1.52(2) .
C32H C36H 1.52(2) .
C33H C38H 1.51(2) .
C34H C35H 1.52(2) .
C34H C39H 1.59(2) .
C35H C36H 1.48(2) .
C36H C37H 1.51(2) .
C37H C38H 1.54(2) .
C38H C39H 1.45(2) .
O4G C40G 1.440(17) .
C40G C42G 1.43(2) .
C40G C41G 1.45(2) .
C40G C43G 1.52(2) .
C41G C44G 1.52(2) .
C42G C46G 1.53(2) .
C43G C48G 1.49(2) .
C44G C45G 1.52(2) .
C44G C49G 1.59(2) .
C45G C46G 1.47(2) .
C46G C47G 1.52(2) .
C47G C48G 1.53(2) .
C48G C49G 1.45(2) .
O4H C40H 1.446(18) .
C40H C42H 1.43(2) .
C40H C41H 1.45(2) .
C40H C43H 1.52(2) .
C41H C44H 1.52(2) .
C42H C46H 1.52(2) .
C43H C48H 1.49(2) .
C44H C45H 1.52(2) .
C44H C49H 1.58(2) .
C45H C46H 1.47(2) .
C46H C47H 1.51(2) .
C47H C48H 1.54(2) .
C48H C49H 1.45(2) .
N1Q C2Q 1.295(18) .
N1Q C6Q 1.36(2) .
C2Q C3Q 1.37(2) .
C3Q C4Q 1.382(19) .
C4Q C5Q 1.376(15) .
C4Q C13Q 1.444(18) .
C5Q C6Q 1.35(2) .
N7Q C8Q 1.319(17) .
N7Q C8Q 1.319(17) 2_755
C8Q C9Q 1.354(15) .
C9Q C10Q 1.361(15) .
C10Q C9Q 1.361(15) 2_755
C10Q C11Q 1.51(2) .
C11Q N12Q 1.322(12) 2_755
C11Q N12Q 1.322(12) .
N12Q C13Q 1.342(13) .
C13Q N14Q 1.345(14) .
N14Q C13Q 1.345(14) 2_755
N1R C2R 1.3900 .
N1R C6R 1.3900 .
C2R C3R 1.3900 .
C3R C4R 1.3900 .
C4R C5R 1.3900 .
C4R C13R 1.50(2) .
C5R C6R 1.3900 .
N7R C8R 1.36(2) .
N7R C8R 1.36(2) 6_655
C8R C9R 1.37(3) .
C9R C10R 1.44(2) .
C10R C9R 1.44(2) 6_655
C10R C11R 1.65(4) .
C11R N12R 1.337(18) .
C11R N12R 1.337(18) 6_655
N12R C13R 1.43(3) .
C13R N14R 1.28(2) .
N14R C13R 1.28(2) 6_655
N1N O3N 1.238(12) .
N1N O1N 1.297(11) .
N1N O2N 1.301(12) .
N2N O6N 1.222(11) .
N2N O5N 1.239(12) .
N2N O4N 1.239(10) .
N3N O9N 1.232(15) .
N3N O8N 1.277(14) .
N3N O7N 1.289(15) .
N3M O9M 1.221(16) .
N3M O8M 1.285(16) .
N3M O7M 1.301(16) .
N4N O10N 1.248(13) .
N4N O12N 1.258(13) .
N4N O11N 1.311(14) .
N5N O15N 1.219(14) .
N5N O14N 1.273(15) .
N5N O13N 1.295(14) .
N6N O18N 1.238(15) .
N6N O16N 1.272(15) .
N6N O17N 1.280(16) .
N7N O21N 1.129(12) 2_755
N7N O21N 1.129(12) .
N7N O20N 1.330(11) 2_755
N7N O20N 1.330(11) .
N7N O19N 1.359(12) .
N7N O19N 1.359(12) 2_755
O19N O21N 0.97(2) 2_755
O19N O20N 1.633(19) 2_755
O20N O21N 1.27(3) 2_755
O20N O19N 1.633(19) 2_755
O21N O19N 0.97(2) 2_755
O21N O20N 1.27(3) 2_755
N8N O24N 1.226(17) .
N8N O23N 1.283(17) .
N8N O22N 1.323(17) .
N9N O27N 1.225(16) .
N9N O26N 1.257(16) .
N9N O25N 1.303(16) .
O110 O162 1.11(4) .
O110 O143 1.61(5) .
O122 O190 1.33(5) .
O141 O191 1.31(3) .
O143 O162 1.23(4) .
O143 O190 1.72(6) .
O154 O163 1.47(5) .
O154 O155 1.57(6) .
O155 O171 1.14(5) .
O155 O155 1.25(10) 6_655
O155 O171 1.70(6) 6_655
O156 O157 1.56(5) .
O161 O200 1.81(8) 7_455
O171 O171 1.54(10) 6_655
O171 O155 1.70(6) 6_655
O178 O178 1.53(9) 6_655
O191 O141 1.31(3) 6_755
O200 O161 1.81(8) 7_554
