#------------------------------------------------------------------------------
#$Date: 2022-07-01 01:54:34 +0300 (Fri, 01 Jul 2022) $
#$Revision: 276460 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710646.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_7710646
loop_
_publ_author_name
'Varbanov, Hristo Plamenov'
'Glasnov, Toma N.'
'Belaj, Ferdinand'
'Herbert, Simon'
'Brumby, Thomas'
'Moesch-Zanetti, Nadia Carmen'
_publ_section_title
;
 New strategies towards advanced CT contrast agents. Development of
 neutral and monoanionic sulfur-bridged W(V) dimeric complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01470J
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         '6(C12 H16 N6 O6 S2 W2), 17(H2 O)'
_chemical_formula_sum            'C72 H130 N36 O53 S12 W12'
_chemical_formula_weight         4939.03
_chemical_name_common
'bis(mu2-sulfido)-bis(L-histidinato-O,N,N')-dioxo-di-tungsten(V) hydrate (6:17)'
_chemical_name_systematic
'bis(mu2-sulfido)-bis(S-2-amino-3-(1H-imidazol-4-yl)propanoato-O,N,N')-dioxo-di-tungsten(V) hydrate (6:17)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_audit_update_record
;
2022-03-19 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0553(5)
_cell_length_b                   31.7945(16)
_cell_length_c                   39.5192(19)
_cell_measurement_reflns_used    9173
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.40
_cell_volume                     12634.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            49623
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    11.173
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_description       plate
_exptl_crystal_F_000             9272
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details
;
 Flack x determined using 7154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1531
_refine_ls_number_reflns         21953
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0008P)²+2.6043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0636
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                18585
_reflns_number_total             21953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01470j2.cif
_cod_data_source_block           HV22
_cod_database_code               7710646
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.347
_shelx_estimated_absorpt_t_max   0.730
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W11 W 0.10739(7) 0.25756(2) 0.78272(2) 0.01033(15) Uani 1 1 d . . . . .
W12 W 0.33871(7) 0.24422(2) 0.74387(2) 0.01097(15) Uani 1 1 d . . . . .
S11 S 0.2061(4) 0.30400(11) 0.74467(11) 0.0124(9) Uani 1 1 d . . . . .
S12 S 0.2670(4) 0.20515(12) 0.79073(11) 0.0159(10) Uani 1 1 d . . . . .
O11 O -0.0118(11) 0.2347(3) 0.7584(3) 0.018(3) Uani 1 1 d . . . . .
O12 O 0.2780(11) 0.2159(3) 0.7106(3) 0.021(3) Uani 1 1 d . . . . .
N111 N -0.0989(13) 0.1872(4) 0.8595(3) 0.0234(18) Uani 1 1 d D . . . .
H111 H -0.1229 0.1627 0.8678 0.025(8) Uiso 1 1 calc R U . . .
C112 C -0.0104(15) 0.1931(4) 0.8354(3) 0.0234(18) Uani 1 1 d D . . . .
H112 H 0.0350 0.1712 0.8239 0.025(8) Uiso 1 1 calc R U . . .
N113 N 0.0069(13) 0.2339(3) 0.8294(3) 0.0234(18) Uani 1 1 d D . . . .
C114 C -0.0816(15) 0.2545(4) 0.8512(4) 0.0234(18) Uani 1 1 d D . . . .
C115 C -0.1468(16) 0.2252(4) 0.8693(4) 0.0234(18) Uani 1 1 d D . . . .
H115 H -0.2136 0.2302 0.8859 0.025(8) Uiso 1 1 calc R U . . .
C116 C -0.0960(15) 0.3013(3) 0.8538(4) 0.018(4) Uani 1 1 d D . . . .
H113 H -0.0768 0.3099 0.8774 0.033(11) Uiso 1 1 calc R U . . .
H114 H -0.1896 0.3089 0.8489 0.033(11) Uiso 1 1 calc R U . . .
C117 C -0.0063(11) 0.3259(4) 0.8302(3) 0.014(4) Uani 1 1 d D . . . .
H117 H -0.0294 0.3565 0.8317 0.020(13) Uiso 1 1 calc R U . . .
N117 N -0.0262(13) 0.3112(3) 0.7950(3) 0.013(3) Uani 1 1 d D . . . .
H118 H -0.0100 0.3327 0.7804 0.020(9) Uiso 1 1 calc R U . . .
H119 H -0.1123 0.3030 0.7922 0.020(9) Uiso 1 1 calc R U . . .
C118 C 0.1391(12) 0.3200(4) 0.8399(3) 0.012(4) Uani 1 1 d D . . . .
O118 O 0.1848(10) 0.3381(3) 0.8647(2) 0.013(3) Uani 1 1 d D . . . .
O119 O 0.2035(10) 0.2933(3) 0.8219(3) 0.013(3) Uani 1 1 d D . . . .
N121 N 0.5132(11) 0.3234(4) 0.6668(3) 0.0163(16) Uani 1 1 d D . . . .
H121 H 0.5030 0.3421 0.6506 0.025(8) Uiso 1 1 calc R U . . .
C122 C 0.4182(13) 0.3079(4) 0.6860(3) 0.0163(16) Uani 1 1 d D . . . .
H122 H 0.3273 0.3158 0.6846 0.025(8) Uiso 1 1 calc R U . . .
N123 N 0.4666(11) 0.2798(4) 0.7077(3) 0.0163(16) Uani 1 1 d D . . . .
C124 C 0.6037(12) 0.2782(4) 0.7015(3) 0.0163(16) Uani 1 1 d D . . . .
C125 C 0.6300(13) 0.3056(4) 0.6765(3) 0.0163(16) Uani 1 1 d D . . . .
H125 H 0.7151 0.3114 0.6672 0.025(8) Uiso 1 1 calc R U . . .
C126 C 0.6991(13) 0.2516(4) 0.7213(3) 0.016(4) Uani 1 1 d D . . . .
H123 H 0.7771 0.2691 0.7273 0.033(11) Uiso 1 1 calc R U . . .
H124 H 0.7309 0.2286 0.7065 0.033(11) Uiso 1 1 calc R U . . .
C127 C 0.6437(12) 0.2325(4) 0.7534(3) 0.014(4) Uani 1 1 d D . . . .
H127 H 0.7133 0.2144 0.7642 0.020(13) Uiso 1 1 calc R U . . .
N127 N 0.5260(11) 0.2063(4) 0.7451(3) 0.022(3) Uani 1 1 d D . . . .
H128 H 0.5177 0.1856 0.7608 0.020(9) Uiso 1 1 calc R U . . .
H129 H 0.5385 0.1940 0.7246 0.020(9) Uiso 1 1 calc R U . . .
C128 C 0.6008(11) 0.2664(4) 0.7784(3) 0.013(4) Uani 1 1 d D . . . .
O128 O 0.6839(10) 0.2838(3) 0.7964(3) 0.019(3) Uani 1 1 d D . . . .
O129 O 0.4770(9) 0.2761(3) 0.7771(3) 0.015(3) Uani 1 1 d D . . . .
W21 W 0.67291(7) 0.41311(2) 0.78719(2) 0.01547(17) Uani 1 1 d . . . . .
W22 W 0.89866(7) 0.42104(2) 0.74452(2) 0.01475(16) Uani 1 1 d . . . . .
S21 S 0.7339(4) 0.36986(12) 0.74221(12) 0.0206(11) Uani 1 1 d . . . . .
S22 S 0.8044(4) 0.47285(12) 0.77885(12) 0.0179(10) Uani 1 1 d . . . . .
O21 O 0.7433(11) 0.3893(3) 0.8213(3) 0.022(3) Uani 1 1 d . . . . .
O22 O 1.0165(11) 0.3999(3) 0.7705(3) 0.019(3) Uani 1 1 d . . . . .
N211 N 0.4938(11) 0.5088(3) 0.8499(3) 0.0164(16) Uani 1 1 d D . . . .
H211 H 0.5013 0.5327 0.8610 0.025(8) Uiso 1 1 calc R U . . .
C212 C 0.5920(13) 0.4877(4) 0.8359(4) 0.0164(16) Uani 1 1 d D . . . .
H212 H 0.6824 0.4964 0.8362 0.025(8) Uiso 1 1 calc R U . . .
N213 N 0.5477(11) 0.4526(3) 0.8215(3) 0.0164(16) Uani 1 1 d D . . . .
C214 C 0.4096(12) 0.4531(4) 0.8262(4) 0.0164(16) Uani 1 1 d D . . . .
C215 C 0.3787(13) 0.4875(4) 0.8444(4) 0.0164(16) Uani 1 1 d D . . . .
H215 H 0.2926 0.4954 0.8520 0.025(8) Uiso 1 1 calc R U . . .
C216 C 0.3176(14) 0.4194(4) 0.8137(3) 0.014(4) Uani 1 1 d D . . . .
H213 H 0.2309 0.4324 0.8081 0.033(11) Uiso 1 1 calc R U . . .
H214 H 0.3024 0.3991 0.8323 0.033(11) Uiso 1 1 calc R U . . .
C217 C 0.3669(13) 0.3956(4) 0.7830(3) 0.016(4) Uani 1 1 d D . . . .
H217 H 0.2976 0.3752 0.7751 0.020(13) Uiso 1 1 calc R U . . .
N217 N 0.4911(11) 0.3730(3) 0.7918(3) 0.015(3) Uani 1 1 d D . . . .
H218 H 0.4999 0.3502 0.7780 0.020(9) Uiso 1 1 calc R U . . .
H219 H 0.4848 0.3634 0.8134 0.020(9) Uiso 1 1 calc R U . . .
C218 C 0.4001(11) 0.4266(4) 0.7548(3) 0.014(4) Uani 1 1 d D . . . .
O218 O 0.3157(11) 0.4378(3) 0.7342(3) 0.019(3) Uani 1 1 d D . . . .
O219 O 0.5220(10) 0.4385(3) 0.7536(3) 0.017(3) Uani 1 1 d D . . . .
N221 N 1.0499(12) 0.3374(3) 0.6675(3) 0.0228(18) Uani 1 1 d D . . . .
H221 H 1.0587 0.3116 0.6597 0.025(8) Uiso 1 1 calc DR U . . .
C222 C 0.9800(15) 0.3486(4) 0.6942(3) 0.0228(18) Uani 1 1 d D . . . .
H222 H 0.9289 0.3298 0.7076 0.025(8) Uiso 1 1 calc R U . . .
N223 N 0.9903(14) 0.3897(3) 0.6999(3) 0.0228(18) Uani 1 1 d D . . . .
C224 C 1.0699(16) 0.4053(4) 0.6737(4) 0.0228(18) Uani 1 1 d D . . . .
C225 C 1.1061(16) 0.3725(3) 0.6541(4) 0.0228(18) Uani 1 1 d D . . . .
H225 H 1.1609 0.3737 0.6346 0.025(8) Uiso 1 1 calc R U . . .
C226 C 1.1083(16) 0.4505(4) 0.6700(4) 0.026(5) Uani 1 1 d D . . . .
H223 H 1.1000 0.4586 0.6458 0.033(11) Uiso 1 1 calc R U . . .
H224 H 1.2030 0.4537 0.6764 0.033(11) Uiso 1 1 calc R U . . .
C227 C 1.0262(12) 0.4807(4) 0.6910(3) 0.018(4) Uani 1 1 d D . . . .
H227 H 1.0560 0.5102 0.6866 0.020(13) Uiso 1 1 calc R U . . .
N227 N 1.0411(13) 0.4709(3) 0.7275(3) 0.014(3) Uani 1 1 d D . . . .
H228 H 1.0272 0.4946 0.7398 0.020(9) Uiso 1 1 calc R U . . .
H229 H 1.1258 0.4620 0.7315 0.020(9) Uiso 1 1 calc R U . . .
C228 C 0.8802(13) 0.4761(5) 0.6813(3) 0.020(4) Uani 1 1 d D . . . .
O228 O 0.8396(14) 0.4920(4) 0.6549(3) 0.045(4) Uani 1 1 d D . . . .
O229 O 0.8092(11) 0.4544(3) 0.7018(3) 0.025(3) Uani 1 1 d D . . . .
W31 W 0.12036(7) 0.59309(2) 0.76192(2) 0.01680(17) Uani 1 1 d . . . . .
W32 W 0.35000(7) 0.57363(2) 0.72316(2) 0.01704(18) Uani 1 1 d . . . . .
S31 S 0.2160(5) 0.63341(12) 0.71868(12) 0.0200(11) Uani 1 1 d . . . . .
S32 S 0.2821(5) 0.54286(13) 0.77392(12) 0.0225(11) Uani 1 1 d . . . . .
O31 O 0.0036(11) 0.5653(3) 0.7405(3) 0.024(3) Uani 1 1 d . . . . .
O32 O 0.2916(12) 0.5402(3) 0.6934(3) 0.028(3) Uani 1 1 d . . . . .
N311 N -0.0495(12) 0.5320(3) 0.8497(3) 0.0195(17) Uani 1 1 d D . . . .
H311 H -0.0628 0.5087 0.8613 0.025(8) Uiso 1 1 calc R U . . .
C312 C 0.0240(15) 0.5354(4) 0.8223(3) 0.0195(17) Uani 1 1 d D . . . .
H312 H 0.0700 0.5128 0.8119 0.025(8) Uiso 1 1 calc R U . . .
N313 N 0.0252(12) 0.5749(3) 0.8110(3) 0.0195(17) Uani 1 1 d D . . . .
C314 C -0.0580(15) 0.5972(4) 0.8330(4) 0.0195(17) Uani 1 1 d D . . . .
C315 C -0.1013(15) 0.5704(4) 0.8569(4) 0.0195(17) Uani 1 1 d D . . . .
H315 H -0.1577 0.5770 0.8755 0.025(8) Uiso 1 1 calc R U . . .
C316 C -0.0900(17) 0.6430(4) 0.8295(4) 0.034(5) Uani 1 1 d D . . . .
H313 H -0.0814 0.6567 0.8519 0.033(11) Uiso 1 1 calc R U . . .
H314 H -0.1836 0.6460 0.8221 0.033(11) Uiso 1 1 calc R U . . .
C317 C -0.0011(12) 0.6656(4) 0.8044(3) 0.018(4) Uani 1 1 d D . . . .
H317 H -0.0259 0.6960 0.8036 0.020(13) Uiso 1 1 calc R U . . .
N317 N -0.0165(13) 0.6469(3) 0.7702(3) 0.015(3) Uani 1 1 d D . . . .
H318 H -0.0003 0.6670 0.7544 0.020(9) Uiso 1 1 calc R U . . .
H319 H -0.1019 0.6381 0.7676 0.020(9) Uiso 1 1 calc R U . . .
C318 C 0.1437(12) 0.6614(4) 0.8153(3) 0.018(4) Uani 1 1 d D . . . .
O318 O 0.1846(13) 0.6820(4) 0.8394(3) 0.039(4) Uani 1 1 d D . . . .
O319 O 0.2153(11) 0.6359(3) 0.7979(3) 0.018(3) Uani 1 1 d D . . . .
N321 N 0.5369(13) 0.6370(4) 0.6381(3) 0.0261(19) Uani 1 1 d D . . . .
H321 H 0.5294 0.6523 0.6197 0.025(8) Uiso 1 1 calc R U . . .
C322 C 0.4388(15) 0.6260(4) 0.6583(3) 0.0261(19) Uani 1 1 d D . . . .
H322 H 0.3483 0.6337 0.6551 0.025(8) Uiso 1 1 calc R U . . .
N323 N 0.4834(13) 0.6026(4) 0.6838(3) 0.0261(19) Uani 1 1 d D . . . .
C324 C 0.6209(14) 0.5992(5) 0.6788(4) 0.0261(19) Uani 1 1 d D . . . .
C325 C 0.6517(15) 0.6207(4) 0.6506(4) 0.0261(19) Uani 1 1 d D . . . .
H325 H 0.7379 0.6239 0.6411 0.025(8) Uiso 1 1 calc R U . . .
C326 C 0.7129(15) 0.5752(5) 0.7016(3) 0.027(5) Uani 1 1 d D . . . .
H323 H 0.7915 0.5930 0.7063 0.033(11) Uiso 1 1 calc R U . . .
H324 H 0.7444 0.5500 0.6893 0.033(11) Uiso 1 1 calc R U . . .
C327 C 0.6541(13) 0.5612(4) 0.7350(3) 0.018(4) Uani 1 1 d D . . . .
H327 H 0.7215 0.5445 0.7479 0.020(13) Uiso 1 1 calc R U . . .
N327 N 0.5346(12) 0.5350(4) 0.7287(3) 0.021(4) Uani 1 1 d D . . . .
H328 H 0.5239 0.5167 0.7462 0.020(9) Uiso 1 1 calc R U . . .
H329 H 0.5472 0.5197 0.7095 0.020(9) Uiso 1 1 calc DR U . . .
C328 C 0.6126(12) 0.5995(4) 0.7557(4) 0.018(4) Uani 1 1 d D . . . .
O328 O 0.6931(11) 0.6183(3) 0.7735(3) 0.024(3) Uani 1 1 d D . . . .
O329 O 0.4897(10) 0.6098(3) 0.7529(3) 0.016(3) Uani 1 1 d D . . . .
W41 W 0.46855(7) 0.28380(2) 0.51856(2) 0.01243(16) Uani 1 1 d . . . . .
W42 W 0.50242(7) 0.35458(2) 0.47599(2) 0.01190(15) Uani 1 1 d . . . . .
S41 S 0.3183(4) 0.31125(11) 0.47980(11) 0.0135(10) Uani 1 1 d . . . . .
S42 S 0.6285(4) 0.33671(11) 0.52355(12) 0.0178(10) Uani 1 1 d . . . . .
O41 O 0.5440(10) 0.2453(3) 0.4947(3) 0.013(2) Uani 1 1 d . . . . .
O42 O 0.5928(10) 0.3344(3) 0.4435(3) 0.016(3) Uani 1 1 d . . . . .
N411 N 0.7102(10) 0.2367(4) 0.6012(3) 0.0255(19) Uani 1 1 d D . . . .
H411 H 0.7885 0.2349 0.6110 0.025(8) Uiso 1 1 calc DR U . . .
C412 C 0.6839(14) 0.2572(5) 0.5729(3) 0.0255(19) Uani 1 1 d D . . . .
H412 H 0.7483 0.2717 0.5598 0.025(8) Uiso 1 1 calc R U . . .
N413 N 0.5551(13) 0.2548(4) 0.5653(3) 0.0255(19) Uani 1 1 d D . . . .
C414 C 0.4989(13) 0.2298(4) 0.5908(3) 0.0255(19) Uani 1 1 d D . . . .
C415 C 0.5959(12) 0.2189(4) 0.6127(4) 0.0255(19) Uani 1 1 d D . . . .
H415 H 0.5862 0.2020 0.6323 0.025(8) Uiso 1 1 calc R U . . .
C416 C 0.3544(12) 0.2183(5) 0.5920(4) 0.028(5) Uani 1 1 d D . . . .
H413 H 0.3226 0.2205 0.6156 0.033(11) Uiso 1 1 calc R U . . .
H414 H 0.3439 0.1887 0.5848 0.033(11) Uiso 1 1 calc R U . . .
C417 C 0.2685(15) 0.2461(3) 0.5696(3) 0.016(4) Uani 1 1 d D . . . .
H417 H 0.1729 0.2383 0.5726 0.020(13) Uiso 1 1 calc R U . . .
N417 N 0.3069(12) 0.2405(4) 0.5337(3) 0.014(3) Uani 1 1 d D . . . .
H418 H 0.2347 0.2452 0.5203 0.020(9) Uiso 1 1 calc R U . . .
H419 H 0.3339 0.2135 0.5303 0.020(9) Uiso 1 1 calc R U . . .
C418 C 0.2885(17) 0.2920(4) 0.5796(3) 0.029(5) Uani 1 1 d D . . . .
O418 O 0.2461(13) 0.3049(3) 0.6068(3) 0.034(3) Uani 1 1 d D . . . .
O419 O 0.3568(11) 0.3144(3) 0.5589(3) 0.018(3) Uani 1 1 d D . . . .
N421 N 0.2327(13) 0.4054(3) 0.4010(3) 0.0192(17) Uani 1 1 d D . . . .
H421 H 0.1710 0.4014 0.3856 0.025(8) Uiso 1 1 calc DR U . . .
C422 C 0.2939(14) 0.3757(4) 0.4184(4) 0.0192(17) Uani 1 1 d D . . . .
H422 H 0.2759 0.3465 0.4164 0.025(8) Uiso 1 1 calc R U . . .
N423 N 0.3845(13) 0.3924(3) 0.4389(3) 0.0192(17) Uani 1 1 d D . . . .
C424 C 0.3776(15) 0.4361(3) 0.4343(4) 0.0192(17) Uani 1 1 d D . . . .
C425 C 0.2814(14) 0.4432(4) 0.4112(4) 0.0192(17) Uani 1 1 d D . . . .
H425 H 0.2527 0.4700 0.4034 0.025(8) Uiso 1 1 calc R U . . .
C426 C 0.4623(15) 0.4677(4) 0.4523(3) 0.015(4) Uani 1 1 d D . . . .
H423 H 0.4052 0.4917 0.4590 0.033(11) Uiso 1 1 calc R U . . .
H424 H 0.5294 0.4786 0.4361 0.033(11) Uiso 1 1 calc R U . . .
C427 C 0.5343(12) 0.4519(3) 0.4836(3) 0.012(4) Uani 1 1 d D . . . .
H427 H 0.5922 0.4747 0.4928 0.020(13) Uiso 1 1 calc R U . . .
N427 N 0.6170(11) 0.4149(3) 0.4748(3) 0.013(3) Uani 1 1 d D . . . .
H428 H 0.6859 0.4131 0.4897 0.020(9) Uiso 1 1 calc R U . . .
H429 H 0.6518 0.4185 0.4538 0.020(9) Uiso 1 1 calc R U . . .
C428 C 0.4363(14) 0.4376(3) 0.5106(3) 0.015(4) Uani 1 1 d D . . . .
O428 O 0.3982(10) 0.4617(3) 0.5329(2) 0.016(3) Uani 1 1 d D . . . .
O429 O 0.3992(10) 0.3991(2) 0.5082(3) 0.011(2) Uani 1 1 d D . . . .
W51 W 0.99395(7) 0.45273(2) 0.53133(2) 0.01135(15) Uani 1 1 d . . . . .
W52 W 0.94883(7) 0.52314(2) 0.48925(2) 0.01106(15) Uani 1 1 d . . . . .
S51 S 1.1210(4) 0.47477(11) 0.48524(11) 0.0160(10) Uani 1 1 d . . . . .
S52 S 0.8008(4) 0.49253(11) 0.52696(11) 0.0140(10) Uani 1 1 d . . . . .
O51 O 1.0772(10) 0.4737(3) 0.5649(3) 0.017(3) Uani 1 1 d . . . . .
O52 O 1.0131(10) 0.5639(3) 0.5126(3) 0.015(3) Uani 1 1 d . . . . .
N511 N 0.7430(12) 0.3952(3) 0.6068(3) 0.0152(16) Uani 1 1 d D . . . .
H511 H 0.6822 0.3977 0.6227 0.025(8) Uiso 1 1 calc R U . . .
C512 C 0.7915(14) 0.4262(4) 0.5884(3) 0.0152(16) Uani 1 1 d D . . . .
H512 H 0.7659 0.4548 0.5904 0.025(8) Uiso 1 1 calc R U . . .
N513 N 0.8816(12) 0.4117(3) 0.5666(3) 0.0152(16) Uani 1 1 d D . . . .
C514 C 0.8906(14) 0.3684(3) 0.5726(3) 0.0152(16) Uani 1 1 d D . . . .
C515 C 0.8027(14) 0.3588(4) 0.5971(3) 0.0152(16) Uani 1 1 d D . . . .
H515 H 0.7855 0.3315 0.6060 0.025(8) Uiso 1 1 calc R U . . .
C516 C 0.9781(15) 0.3387(4) 0.5532(3) 0.017(4) Uani 1 1 d D . . . .
H513 H 0.9238 0.3142 0.5462 0.033(11) Uiso 1 1 calc R U . . .
H514 H 1.0479 0.3281 0.5687 0.033(11) Uiso 1 1 calc R U . . .
C517 C 1.0454(12) 0.3568(3) 0.5220(3) 0.013(4) Uani 1 1 d D . . . .
H517 H 1.1077 0.3355 0.5123 0.020(13) Uiso 1 1 calc R U . . .
N517 N 1.1204(12) 0.3951(3) 0.5315(3) 0.017(3) Uani 1 1 d D . . . .
H518 H 1.1890 0.3987 0.5168 0.020(9) Uiso 1 1 calc R U . . .
H519 H 1.1556 0.3916 0.5526 0.020(9) Uiso 1 1 calc R U . . .
C518 C 0.9433(14) 0.3695(3) 0.4955(3) 0.011(4) Uani 1 1 d D . . . .
O518 O 0.9126(10) 0.3455(3) 0.4723(3) 0.018(3) Uani 1 1 d D . . . .
O519 O 0.9033(10) 0.4078(2) 0.4976(3) 0.014(3) Uani 1 1 d D . . . .
N521 N 1.1992(12) 0.5857(3) 0.4162(3) 0.0143(15) Uani 1 1 d D . . . .
H521 H 1.2796 0.5930 0.4097 0.025(8) Uiso 1 1 calc R U . . .
C522 C 1.1701(13) 0.5592(4) 0.4408(3) 0.0143(15) Uani 1 1 d D . . . .
H522 H 1.2342 0.5449 0.4542 0.025(8) Uiso 1 1 calc R U . . .
N523 N 1.0390(11) 0.5550(3) 0.4444(3) 0.0143(15) Uani 1 1 d D . . . .
C524 C 0.9825(11) 0.5816(4) 0.4200(3) 0.0143(15) Uani 1 1 d D . . . .
C525 C 1.0829(11) 0.5999(4) 0.4028(3) 0.0143(15) Uani 1 1 d D . . . .
H525 H 1.0740 0.6191 0.3846 0.025(8) Uiso 1 1 calc R U . . .
C526 C 0.8359(11) 0.5865(4) 0.4144(4) 0.017(4) Uani 1 1 d D . . . .
H523 H 0.8163 0.5808 0.3903 0.033(11) Uiso 1 1 calc R U . . .
H524 H 0.8110 0.6161 0.4191 0.033(11) Uiso 1 1 calc R U . . .
C527 C 0.7497(14) 0.5580(3) 0.4360(3) 0.012(4) Uani 1 1 d D . . . .
H527 H 0.6537 0.5644 0.4320 0.020(13) Uiso 1 1 calc R U . . .
N527 N 0.7819(12) 0.5646(4) 0.4723(3) 0.015(3) Uani 1 1 d D . . . .
H528 H 0.7085 0.5592 0.4850 0.020(9) Uiso 1 1 calc R U . . .
H529 H 0.8049 0.5920 0.4756 0.020(9) Uiso 1 1 calc R U . . .
C528 C 0.7774(14) 0.5121(3) 0.4273(3) 0.011(4) Uani 1 1 d D . . . .
O528 O 0.7300(11) 0.4969(3) 0.4013(3) 0.020(3) Uani 1 1 d D . . . .
O529 O 0.8505(10) 0.4919(3) 0.4484(2) 0.015(3) Uani 1 1 d D . . . .
W61 W 0.45588(7) 0.59225(2) 0.52813(2) 0.01222(15) Uani 1 1 d . . . . .
W62 W 0.53164(7) 0.66321(2) 0.48984(2) 0.01208(15) Uani 1 1 d . . . . .
S61 S 0.3189(4) 0.63553(11) 0.49492(11) 0.0154(10) Uani 1 1 d . . . . .
S62 S 0.6425(4) 0.63432(12) 0.53591(11) 0.0172(10) Uani 1 1 d . . . . .
O61 O 0.5071(10) 0.5552(3) 0.4999(2) 0.014(3) Uani 1 1 d . . . . .
O62 O 0.5979(10) 0.6371(3) 0.4563(3) 0.014(3) Uani 1 1 d . . . . .
N611 N 0.6693(13) 0.5318(4) 0.6092(3) 0.0209(17) Uani 1 1 d D . . . .
H611 H 0.7450 0.5261 0.6194 0.025(8) Uiso 1 1 calc DR U . . .
C612 C 0.6559(14) 0.5543(4) 0.5813(3) 0.0209(17) Uani 1 1 d D . . . .
H612 H 0.7273 0.5668 0.5692 0.025(8) Uiso 1 1 calc R U . . .
N613 N 0.5282(12) 0.5572(4) 0.5727(3) 0.0209(17) Uani 1 1 d D . . . .
C614 C 0.4581(13) 0.5340(4) 0.5970(3) 0.0209(17) Uani 1 1 d D . . . .
C615 C 0.5470(13) 0.5188(4) 0.6194(3) 0.0209(17) Uani 1 1 d D . . . .
H615 H 0.5278 0.5021 0.6388 0.025(8) Uiso 1 1 calc R U . . .
C616 C 0.3106(12) 0.5270(5) 0.5977(4) 0.026(5) Uani 1 1 d D . . . .
H613 H 0.2785 0.5311 0.6211 0.033(11) Uiso 1 1 calc R U . . .
H614 H 0.2923 0.4975 0.5913 0.033(11) Uiso 1 1 calc R U . . .
C617 C 0.2318(15) 0.5557(3) 0.5744(3) 0.015(4) Uani 1 1 d D . . . .
H617 H 0.1352 0.5483 0.5754 0.020(13) Uiso 1 1 calc R U . . .
N617 N 0.2810(12) 0.5517(4) 0.5392(3) 0.014(3) Uani 1 1 d D . . . .
H618 H 0.2140 0.5585 0.5247 0.020(9) Uiso 1 1 calc R U . . .
H619 H 0.3034 0.5244 0.5353 0.020(9) Uiso 1 1 calc R U . . .
C618 C 0.2519(15) 0.6011(4) 0.5857(4) 0.029(5) Uani 1 1 d D . . . .
O618 O 0.1861(13) 0.6153(4) 0.6093(3) 0.044(4) Uani 1 1 d D . . . .
O619 O 0.3447(11) 0.6210(3) 0.5702(3) 0.019(3) Uani 1 1 d D . . . .
N621 N 0.3101(12) 0.7389(3) 0.4180(3) 0.0144(15) Uani 1 1 d D . . . .
H621 H 0.2430 0.7416 0.4039 0.025(8) Uiso 1 1 calc R U . . .
C622 C 0.3408(13) 0.7048(4) 0.4353(3) 0.0144(15) Uani 1 1 d D . . . .
H622 H 0.2930 0.6791 0.4341 0.025(8) Uiso 1 1 calc R U . . .
N623 N 0.4474(12) 0.7111(3) 0.4547(3) 0.0144(15) Uani 1 1 d D . . . .
C624 C 0.4875(12) 0.7525(3) 0.4482(3) 0.0144(15) Uani 1 1 d D . . . .
C625 C 0.4008(13) 0.7691(4) 0.4258(3) 0.0144(15) Uani 1 1 d D . . . .
H625 H 0.4028 0.7969 0.4171 0.025(8) Uiso 1 1 calc R U . . .
C626 C 0.6126(13) 0.7719(4) 0.4618(3) 0.016(4) Uani 1 1 d D . . . .
H623 H 0.5947 0.8018 0.4670 0.033(11) Uiso 1 1 calc R U . . .
H624 H 0.6811 0.7711 0.4438 0.033(11) Uiso 1 1 calc R U . . .
C627 C 0.6692(12) 0.7511(3) 0.4932(3) 0.012(4) Uani 1 1 d D . . . .
H627 H 0.7500 0.7666 0.5011 0.020(13) Uiso 1 1 calc R U . . .
N627 N 0.7038(12) 0.7069(3) 0.4853(3) 0.013(3) Uani 1 1 d D . . . .
H628 H 0.7693 0.6982 0.4996 0.020(9) Uiso 1 1 calc R U . . .
H629 H 0.7363 0.7055 0.4639 0.020(9) Uiso 1 1 calc R U . . .
C628 C 0.5645(12) 0.7505(3) 0.5211(3) 0.012(4) Uani 1 1 d D . . . .
O628 O 0.5468(11) 0.7815(3) 0.5392(3) 0.018(3) Uani 1 1 d D . . . .
O629 O 0.4950(10) 0.7167(3) 0.5230(2) 0.015(3) Uani 1 1 d D . . . .
O71 O 0.49629(10) 0.39996(2) 0.63607(2) 0.019(3) Uani 1 1 d D . . . .
H711 H 0.497(4) 0.41773(2) 0.65180(2) 0.03(4) Uiso 1 1 d D U . . .
H712 H 0.45751(10) 0.41035(4) 0.61920(2) 0.03(4) Uiso 1 1 d D U . . .
O72 O 0.51086(4) 0.15150(4) 0.68063(2) 0.022(3) Uani 1 1 d D . . . .
H721 H 0.58749(5) 0.14392(5) 0.68649(4) 0.05(4) Uiso 1 1 d D U . . .
H722 H 0.45496(7) 0.14373(5) 0.69514(2) 0.05(4) Uiso 1 1 d D U . . .
O73 O 0.50998(11) 0.59326(2) 0.86885(2) 0.023(3) Uani 1 1 d D . . . .
H731 H 0.54748(11) 0.60235(4) 0.88638(2) 0.04(4) Uiso 1 1 d D U . . .
H732 H 0.5154(7) 0.61498(2) 0.85683(2) 0.04(4) Uiso 1 1 d D U . . .
O74 O 0.54440(6) 0.31933(2) 0.85303(2) 0.025(3) Uani 1 1 d D . . . .
H741 H 0.49433(8) 0.30114(2) 0.86170(3) 0.03(4) Uiso 1 1 d D U . . .
H742 H 0.58916(9) 0.30911(4) 0.83708(2) 0.03(4) Uiso 1 1 d D U . . .
O75 O 0.98418(6) 0.44605(3) 0.84954(2) 0.035(3) Uani 1 1 d D . . . .
H751 H 0.91938(6) 0.43717(5) 0.83819(2) 0.08(6) Uiso 1 1 d D U . . .
H752 H 0.9893(8) 0.43554(4) 0.86900(2) 0.08(6) Uiso 1 1 d D U . . .
O76 O 0.42969(8) 0.69758(2) 0.59138(2) 0.028(3) Uani 1 1 d D . . . .
H761 H 0.38335(9) 0.67808(2) 0.58322(3) 0.03(4) Uiso 1 1 d D U . . .
H762 H 0.45593(15) 0.71469(2) 0.57662(2) 0.03(4) Uiso 1 1 d D U . . .
O77 O 0.53359(5) 0.45808(4) 0.68439(2) 0.028(3) Uani 1 1 d D . . . .
H771 H 0.61632(5) 0.46166(11) 0.6838(4) 0.05(4) Uiso 1 1 d D U . . .
H772 H 0.50667(15) 0.44819(4) 0.70287(2) 0.05(4) Uiso 1 1 d D U . . .
O78 O 0.83340(11) 0.40574(2) 0.42323(2) 0.016(3) Uani 1 1 d D . . . .
H781 H 0.86978(11) 0.42670(2) 0.43229(3) 0.04(4) Uiso 1 1 d D U . . .
H782 H 0.8376(9) 0.38727(2) 0.43839(2) 0.04(4) Uiso 1 1 d D U . . .
O79 O 0.33380(12) 0.40089(2) 0.58347(2) 0.022(3) Uani 1 1 d D . . . .
H791 H 0.3467(3) 0.37647(2) 0.57606(3) 0.03(4) Uiso 1 1 d D U . . .
H792 H 0.36498(13) 0.41675(3) 0.56843(2) 0.03(4) Uiso 1 1 d D U . . .
O80 O 0.45902(9) 0.60898(2) 0.40085(2) 0.020(3) Uani 1 1 d D . . . .
H801 H 0.43752(18) 0.63248(2) 0.39284(3) 0.04(4) Uiso 1 1 d D U . . .
H802 H 0.50121(9) 0.61227(12) 0.41900(2) 0.04(4) Uiso 1 1 d D U . . .
O81 O 0.93573(6) 0.64621(2) 0.49328(2) 0.025(3) Uani 1 1 d D . . . .
H811 H 0.99061(7) 0.65922(3) 0.48114(2) 0.05(5) Uiso 1 1 d D U . . .
H812 H 0.97756(9) 0.62596(2) 0.50183(3) 0.05(5) Uiso 1 1 d D U . . .
O82 O 0.11529(7) 0.75282(2) 0.36837(2) 0.027(3) Uani 1 1 d D . . . .
H821 H 0.07343(10) 0.77252(2) 0.37770(3) 0.05(4) Uiso 1 1 d D U . . .
H822 H 0.15558(10) 0.76022(5) 0.35073(2) 0.05(4) Uiso 1 1 d D U . . .
O83 O 0.83642(5) 0.70388(3) 0.41730(2) 0.027(3) Uani 1 1 d D . . . .
H831 H 0.91417(5) 0.70900(8) 0.42390(4) 0.06(5) Uiso 1 1 d D U . . .
H832 H 0.8503(3) 0.69171(3) 0.39877(2) 0.06(5) Uiso 1 1 d D U . . .
O84 O 0.63197(6) 0.24520(2) 0.34496(2) 0.085(6) Uani 1 1 d D . . . .
H841 H 0.68979(7) 0.23838(6) 0.35928(2) 0.10(7) Uiso 1 1 d D U . . .
H842 H 0.66266(13) 0.26005(3) 0.32920(2) 0.10(7) Uiso 1 1 d D U . . .
O85 O 0.47207(7) 0.27576(2) 0.39507(2) 0.097(7) Uani 1 1 d D . . . .
H851 H 0.50173(13) 0.26627(4) 0.37673(2) 0.12(8) Uiso 1 1 d D U . . .
H852 H 0.51924(8) 0.29488(2) 0.40350(3) 0.12(8) Uiso 1 1 d D U . . .
O91 O 0.94275(7) 0.53929(2) 0.60461(2) 0.091(14) Uani 0.518(17) 1 d D . P A 1
H911 H 0.97936(11) 0.52283(2) 0.59083(2) 0.07(5) Uiso 0.518(17) 1 d D U P A 1
H912 H 0.98535(9) 0.54198(15) 0.62276(2) 0.07(5) Uiso 0.518(17) 1 d D U P A 1
O92 O 1.00806(6) 0.58814(2) 0.65957(2) 0.036(8) Uani 0.518(17) 1 d D . P A 1
H921 H 0.97216(11) 0.56836(2) 0.64883(2) 0.07(5) Uiso 0.518(17) 1 d D U P A 1
H922 H 1.06995(6) 0.59818(4) 0.64780(2) 0.07(5) Uiso 0.518(17) 1 d D U P A 1
O93 O 0.93491(6) 0.58128(2) 0.63234(2) 0.059(11) Uani 0.482(17) 1 d D . P A 2
H931 H 1.00429(6) 0.59388(3) 0.62622(4) 0.07(5) Uiso 0.482(17) 1 d D U P A 2
H932 H 0.9493(3) 0.56334(2) 0.64750(2) 0.07(5) Uiso 0.482(17) 1 d D U P A 2
O94 O 0.92738(11) 0.62927(2) 0.58061(2) 0.069(12) Uani 0.482(17) 1 d D . P A 2
H941 H 0.89055(11) 0.61260(2) 0.59419(2) 0.07(5) Uiso 0.482(17) 1 d D U P A 2
H942 H 0.9231(9) 0.61893(4) 0.56108(2) 0.07(5) Uiso 0.482(17) 1 d D U P A 2
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'
W W -0.8490 6.8722 '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
O11 W11 O119 161.9(4) . . yes
O11 W11 N117 91.5(4) . . ?
O119 W11 N117 73.1(4) . . ?
O11 W11 N113 90.3(5) . . ?
O119 W11 N113 77.7(4) . . ?
N117 W11 N113 78.7(4) . . ?
O11 W11 S11 101.9(4) . . ?
O119 W11 S11 86.4(3) . . ?
N117 W11 S11 85.0(3) . . ?
N113 W11 S11 159.9(3) . . yes
O11 W11 S12 104.8(3) . . ?
O119 W11 S12 88.3(3) . . ?
N117 W11 S12 158.8(3) . . yes
N113 W11 S12 87.6(3) . . ?
S11 W11 S12 104.29(14) . . yes
O11 W11 W12 102.0(4) . . ?
O119 W11 W12 95.8(3) . . ?
N117 W11 W12 137.1(3) . . ?
N113 W11 W12 140.6(3) . . ?
S11 W11 W12 52.57(10) . . ?
S12 W11 W12 53.08(11) . . ?
O12 W12 O129 160.8(5) . . yes
O12 W12 N123 88.8(5) . . ?
O129 W12 N123 77.4(4) . . ?
O12 W12 N127 92.0(5) . . ?
O129 W12 N127 72.4(4) . . ?
N123 W12 N127 78.5(4) . . ?
O12 W12 S11 103.7(4) . . ?
O129 W12 S11 88.7(3) . . ?
N123 W12 S11 85.7(3) . . ?
N127 W12 S11 157.6(3) . . yes
O12 W12 S12 102.7(4) . . ?
O129 W12 S12 88.1(3) . . ?
N123 W12 S12 162.3(3) . . yes
N127 W12 S12 87.5(4) . . ?
S11 W12 S12 104.27(14) . . yes
O12 W12 W11 101.7(4) . . ?
O129 W12 W11 97.4(3) . . ?
N123 W12 W11 138.5(3) . . ?
N127 W12 W11 139.8(4) . . ?
S11 W12 W11 52.81(10) . . ?
S12 W12 W11 52.82(10) . . ?
W11 S11 W12 74.62(11) . . yes
W11 S12 W12 74.10(12) . . yes
C112 N111 C115 108.7(12) . . ?
C112 N111 H111 125.7 . . ?
C115 N111 H111 125.7 . . ?
N111 C112 N113 111.0(13) . . ?
N111 C112 H112 124.5 . . ?
N113 C112 H112 124.5 . . ?
C112 N113 C114 105.2(11) . . yes
C112 N113 W11 122.4(9) . . yes
C114 N113 W11 129.7(9) . . yes
C115 C114 N113 108.4(11) . . ?
C115 C114 C116 127.0(11) . . ?
N113 C114 C116 124.6(11) . . ?
C114 C115 N111 106.8(12) . . ?
C114 C115 H115 126.6 . . ?
N111 C115 H115 126.6 . . ?
C114 C116 C117 114.4(11) . . ?
C114 C116 H113 108.7 . . ?
C117 C116 H113 108.7 . . ?
C114 C116 H114 108.7 . . ?
C117 C116 H114 108.7 . . ?
H113 C116 H114 107.6 . . ?
N117 C117 C116 109.5(11) . . ?
N117 C117 C118 109.0(10) . . ?
C116 C117 C118 110.7(11) . . ?
N117 C117 H117 109.2 . . ?
C116 C117 H117 109.2 . . ?
C118 C117 H117 109.2 . . ?
C117 N117 W11 111.5(8) . . yes
C117 N117 H118 109.3 . . ?
W11 N117 H118 109.3 . . ?
C117 N117 H119 109.3 . . ?
W11 N117 H119 109.3 . . ?
H118 N117 H119 108.0 . . ?
O118 C118 O119 124.5(11) . . ?
O118 C118 C117 120.1(10) . . ?
O119 C118 C117 115.3(10) . . ?
C118 O119 W11 121.5(8) . . yes
C122 N121 C125 108.0(11) . . ?
C122 N121 H121 126.0 . . ?
C125 N121 H121 126.0 . . ?
N121 C122 N123 110.9(12) . . ?
N121 C122 H122 124.5 . . ?
N123 C122 H122 124.5 . . ?
C122 N123 C124 105.9(11) . . yes
C122 N123 W12 122.8(9) . . yes
C124 N123 W12 131.3(8) . . yes
C125 C124 N123 107.3(11) . . ?
C125 C124 C126 128.5(11) . . ?
N123 C124 C126 124.1(11) . . ?
C124 C125 N121 107.9(12) . . ?
C124 C125 H125 126.1 . . ?
N121 C125 H125 126.1 . . ?
C124 C126 C127 115.3(11) . . ?
C124 C126 H123 108.4 . . ?
C127 C126 H123 108.4 . . ?
C124 C126 H124 108.4 . . ?
C127 C126 H124 108.4 . . ?
H123 C126 H124 107.5 . . ?
N127 C127 C126 109.4(11) . . ?
N127 C127 C128 108.3(10) . . ?
C126 C127 C128 111.2(11) . . ?
N127 C127 H127 109.3 . . ?
C126 C127 H127 109.3 . . ?
C128 C127 H127 109.3 . . ?
C127 N127 W12 112.0(8) . . yes
C127 N127 H128 109.2 . . ?
W12 N127 H128 109.2 . . ?
C127 N127 H129 109.2 . . ?
W12 N127 H129 109.2 . . ?
H128 N127 H129 107.9 . . ?
O128 C128 O129 125.1(11) . . ?
O128 C128 C127 120.0(10) . . ?
O129 C128 C127 114.8(10) . . ?
C128 O129 W12 122.2(8) . . yes
O21 W21 O219 160.2(5) . . yes
O21 W21 N213 90.3(5) . . ?
O219 W21 N213 76.6(4) . . ?
O21 W21 N217 91.2(5) . . ?
O219 W21 N217 72.0(4) . . ?
N213 W21 N217 79.1(4) . . ?
O21 W21 S21 103.4(4) . . ?
O219 W21 S21 86.4(3) . . ?
N213 W21 S21 160.4(3) . . yes
N217 W21 S21 86.6(3) . . ?
O21 W21 S22 103.8(4) . . ?
O219 W21 S22 90.4(3) . . ?
N213 W21 S22 87.0(3) . . ?
N217 W21 S22 159.6(3) . . yes
S21 W21 S22 102.88(16) . . yes
O21 W21 W22 100.2(4) . . ?
O219 W21 W22 99.3(3) . . ?
N213 W21 W22 139.5(3) . . ?
N217 W21 W22 138.8(3) . . ?
S21 W21 W22 52.31(11) . . ?
S22 W21 W22 52.54(11) . . ?
O22 W22 O229 160.3(5) . . yes
O22 W22 N223 90.7(5) . . ?
O229 W22 N223 77.0(4) . . ?
O22 W22 N227 90.9(5) . . ?
O229 W22 N227 71.8(4) . . ?
N223 W22 N227 79.3(4) . . ?
O22 W22 S21 104.0(4) . . ?
O229 W22 S21 90.9(3) . . ?
N223 W22 S21 87.1(3) . . ?
N227 W22 S21 160.0(3) . . yes
O22 W22 S22 102.2(4) . . ?
O229 W22 S22 86.5(3) . . ?
N223 W22 S22 160.8(3) . . yes
N227 W22 S22 86.3(3) . . ?
S21 W22 S22 103.15(15) . . yes
O22 W22 W21 99.4(4) . . ?
O229 W22 W21 99.9(3) . . ?
N223 W22 W21 139.6(3) . . ?
N227 W22 W21 138.8(3) . . ?
S21 W22 W21 52.49(12) . . ?
S22 W22 W21 52.63(10) . . ?
W21 S21 W22 75.20(12) . . yes
W21 S22 W22 74.83(12) . . yes
C212 N211 C215 108.5(11) . . ?
C212 N211 H211 125.7 . . ?
C215 N211 H211 125.7 . . ?
N211 C212 N213 110.9(12) . . ?
N211 C212 H212 124.6 . . ?
N213 C212 H212 124.6 . . ?
C212 N213 C214 105.5(11) . . yes
C212 N213 W21 122.9(9) . . yes
C214 N213 W21 130.1(8) . . yes
C215 C214 N213 107.9(11) . . ?
C215 C214 C216 127.9(11) . . ?
N213 C214 C216 124.1(11) . . ?
C214 C215 N211 107.1(11) . . ?
C214 C215 H215 126.4 . . ?
N211 C215 H215 126.4 . . ?
C214 C216 C217 114.8(12) . . ?
C214 C216 H213 108.6 . . ?
C217 C216 H213 108.6 . . ?
C214 C216 H214 108.6 . . ?
C217 C216 H214 108.6 . . ?
H213 C216 H214 107.5 . . ?
N217 C217 C216 109.2(11) . . ?
N217 C217 C218 107.5(10) . . ?
C216 C217 C218 109.5(11) . . ?
N217 C217 H217 110.2 . . ?
C216 C217 H217 110.2 . . ?
C218 C217 H217 110.2 . . ?
C217 N217 W21 113.1(8) . . yes
C217 N217 H218 109.0 . . ?
W21 N217 H218 109.0 . . ?
C217 N217 H219 109.0 . . ?
W21 N217 H219 109.0 . . ?
H218 N217 H219 107.8 . . ?
O218 C218 O219 123.4(12) . . ?
O218 C218 C217 121.3(11) . . ?
O219 C218 C217 115.3(11) . . ?
C218 O219 W21 122.3(8) . . yes
C222 N221 C225 108.2(11) . . ?
C222 N221 H221 125.9 . . ?
C225 N221 H221 125.9 . . ?
N221 C222 N223 111.0(12) . . ?
N221 C222 H222 124.5 . . ?
N223 C222 H222 124.5 . . ?
C222 N223 C224 105.5(11) . . yes
C222 N223 W22 122.8(9) . . yes
C224 N223 W22 131.6(8) . . yes
C225 C224 N223 107.7(11) . . ?
C225 C224 C226 128.2(12) . . ?
N223 C224 C226 124.1(11) . . ?
C224 C225 N221 107.5(11) . . ?
C224 C225 H225 126.3 . . ?
N221 C225 H225 126.3 . . ?
C224 C226 C227 114.5(12) . . ?
C224 C226 H223 108.6 . . ?
C227 C226 H223 108.6 . . ?
C224 C226 H224 108.6 . . ?
C227 C226 H224 108.6 . . ?
H223 C226 H224 107.6 . . ?
N227 C227 C226 110.1(11) . . ?
N227 C227 C228 108.8(11) . . ?
C226 C227 C228 109.0(12) . . ?
N227 C227 H227 109.6 . . ?
C226 C227 H227 109.6 . . ?
C228 C227 H227 109.6 . . ?
C227 N227 W22 112.2(9) . . yes
C227 N227 H228 109.2 . . ?
W22 N227 H228 109.2 . . ?
C227 N227 H229 109.2 . . ?
W22 N227 H229 109.2 . . ?
H228 N227 H229 107.9 . . ?
O228 C228 O229 124.9(14) . . ?
O228 C228 C227 119.6(12) . . ?
O229 C228 C227 115.4(11) . . ?
C228 O229 W22 121.3(9) . . yes
O31 W31 O319 161.9(5) . . yes
O31 W31 N317 92.7(5) . . ?
O319 W31 N317 72.2(4) . . ?
O31 W31 N313 90.1(5) . . ?
O319 W31 N313 77.5(4) . . ?
N317 W31 N313 78.8(4) . . ?
O31 W31 S31 101.9(4) . . ?
O319 W31 S31 87.4(3) . . ?
N317 W31 S31 86.6(3) . . ?
N313 W31 S31 161.6(3) . . yes
O31 W31 S32 103.2(4) . . ?
O319 W31 S32 89.4(3) . . ?
N317 W31 S32 158.6(3) . . yes
N313 W31 S32 86.8(3) . . ?
S31 W31 S32 103.73(16) . . yes
O31 W31 W32 100.4(4) . . ?
O319 W31 W32 97.5(3) . . ?
N317 W31 W32 138.7(3) . . ?
N313 W31 W32 139.3(3) . . ?
S32 W31 W32 52.58(12) . . ?
S31 W31 W32 52.55(11) . . ?
O32 W32 O329 159.7(5) . . yes
O32 W32 N327 90.6(5) . . ?
O329 W32 N327 72.5(4) . . ?
O32 W32 N323 89.0(5) . . ?
O329 W32 N323 76.8(4) . . ?
N327 W32 N323 78.4(4) . . ?
O32 W32 S31 105.0(4) . . ?
O329 W32 S31 89.0(3) . . ?
N327 W32 S31 158.9(3) . . yes
N323 W32 S31 87.6(3) . . ?
O32 W32 S32 103.5(4) . . ?
O329 W32 S32 86.9(3) . . ?
N327 W32 S32 85.9(3) . . ?
N323 W32 S32 160.0(3) . . yes
S31 W32 S32 103.73(16) . . yes
O32 W32 W31 103.3(4) . . ?
O329 W32 W31 96.8(3) . . ?
N327 W32 W31 137.9(3) . . ?
N323 W32 W31 140.2(3) . . ?
S32 W32 W31 52.39(11) . . ?
S31 W32 W31 52.74(12) . . ?
W31 S31 W32 74.71(12) . . yes
W31 S32 W32 75.03(13) . . yes
C312 N311 C315 108.3(11) . . ?
C312 N311 H311 125.8 . . ?
C315 N311 H311 125.8 . . ?
N311 C312 N313 111.1(12) . . ?
N311 C312 H312 124.5 . . ?
N313 C312 H312 124.5 . . ?
C312 N313 C314 105.4(11) . . yes
C312 N313 W31 122.5(9) . . yes
C314 N313 W31 131.5(8) . . yes
C315 C314 N313 107.9(11) . . ?
C315 C314 C316 127.8(11) . . ?
N313 C314 C316 124.3(11) . . ?
C314 C315 N311 107.3(11) . . ?
C314 C315 H315 126.4 . . ?
N311 C315 H315 126.4 . . ?
C314 C316 C317 113.3(12) . . ?
C314 C316 H313 108.9 . . ?
C317 C316 H313 108.9 . . ?
C314 C316 H314 108.9 . . ?
C317 C316 H314 108.9 . . ?
H313 C316 H314 107.7 . . ?
N317 C317 C316 110.1(12) . . ?
N317 C317 C318 108.8(10) . . ?
C316 C317 C318 109.8(12) . . ?
N317 C317 H317 109.4 . . ?
C316 C317 H317 109.4 . . ?
C318 C317 H317 109.4 . . ?
C317 N317 W31 112.2(8) . . yes
C317 N317 H318 109.2 . . ?
W31 N317 H318 109.2 . . ?
C317 N317 H319 109.2 . . ?
W31 N317 H319 109.2 . . ?
H318 N317 H319 107.9 . . ?
O318 C318 O319 124.4(13) . . ?
O318 C318 C317 119.4(11) . . ?
O319 C318 C317 116.1(11) . . ?
C318 O319 W31 119.7(9) . . yes
C322 N321 C325 108.4(13) . . ?
C322 N321 H321 125.8 . . ?
C325 N321 H321 125.8 . . ?
N321 C322 N323 110.8(14) . . ?
N321 C322 H322 124.6 . . ?
N323 C322 H322 124.6 . . ?
C322 N323 C324 105.7(12) . . yes
C322 N323 W32 123.5(10) . . yes
C324 N323 W32 130.7(9) . . yes
C325 C324 N323 107.6(12) . . ?
C325 C324 C326 127.9(13) . . ?
N323 C324 C326 124.5(12) . . ?
C324 C325 N321 107.4(13) . . ?
C324 C325 H325 126.3 . . ?
N321 C325 H325 126.3 . . ?
C324 C326 C327 115.6(12) . . ?
C324 C326 H323 108.4 . . ?
C327 C326 H323 108.4 . . ?
C324 C326 H324 108.4 . . ?
C327 C326 H324 108.4 . . ?
H323 C326 H324 107.4 . . ?
N327 C327 C326 109.5(12) . . ?
N327 C327 C328 108.5(10) . . ?
C326 C327 C328 109.9(12) . . ?
N327 C327 H327 109.6 . . ?
C326 C327 H327 109.6 . . ?
C328 C327 H327 109.6 . . ?
C327 N327 W32 112.3(8) . . yes
C327 N327 H328 109.1 . . ?
W32 N327 H328 109.1 . . ?
C327 N327 H329 109.1 . . ?
W32 N327 H329 109.1 . . ?
H328 N327 H329 107.9 . . ?
O328 C328 O329 124.1(12) . . ?
O328 C328 C327 121.0(11) . . ?
O329 C328 C327 114.9(11) . . ?
C328 O329 W32 122.5(8) . . yes
O41 W41 O419 160.9(4) . . yes
O41 W41 N417 91.7(4) . . ?
O419 W41 N417 72.6(4) . . ?
O41 W41 N413 89.3(5) . . ?
O419 W41 N413 77.3(4) . . ?
N417 W41 N413 78.8(4) . . ?
O41 W41 S41 101.1(3) . . ?
O419 W41 S41 88.8(3) . . ?
N417 W41 S41 86.2(3) . . ?
N413 W41 S41 162.0(3) . . yes
O41 W41 S42 104.8(3) . . ?
O419 W41 S42 88.4(3) . . ?
N417 W41 S42 158.6(3) . . yes
N413 W41 S42 87.7(3) . . ?
S41 W41 S42 103.49(14) . . yes
O41 W41 W42 100.8(3) . . ?
O419 W41 W42 98.2(3) . . ?
N417 W41 W42 138.0(3) . . ?
N413 W41 W42 140.4(3) . . ?
S41 W41 W42 52.22(10) . . ?
S42 W41 W42 52.76(11) . . ?
O42 W42 O429 161.2(4) . . yes
O42 W42 N423 89.5(5) . . ?
O429 W42 N423 77.3(4) . . ?
O42 W42 N427 91.9(4) . . ?
O429 W42 N427 72.5(4) . . ?
N423 W42 N427 78.4(4) . . ?
O42 W42 S41 104.6(3) . . ?
O429 W42 S41 88.1(3) . . ?
N423 W42 S41 86.5(3) . . ?
N427 W42 S41 157.5(3) . . yes
O42 W42 S42 103.1(4) . . ?
O429 W42 S42 86.9(3) . . ?
N423 W42 S42 161.0(3) . . yes
N427 W42 S42 86.8(3) . . ?
S41 W42 S42 103.72(14) . . yes
O42 W42 W41 102.3(3) . . ?
O429 W42 W41 96.5(2) . . ?
N423 W42 W41 138.9(3) . . ?
N427 W42 W41 139.0(3) . . ?
S41 W42 W41 52.51(10) . . ?
S42 W42 W41 52.70(10) . . ?
W41 S41 W42 75.27(13) . . yes
W41 S42 W42 74.54(13) . . yes
C412 N411 C415 108.6(11) . . ?
C412 N411 H411 125.7 . . ?
C415 N411 H411 125.7 . . ?
N411 C412 N413 110.9(12) . . ?
N411 C412 H412 124.5 . . ?
N413 C412 H412 124.5 . . ?
C412 N413 C414 105.3(12) . . yes
C412 N413 W41 122.7(9) . . yes
C414 N413 W41 132.0(9) . . yes
C415 C414 N413 108.3(12) . . ?
C415 C414 C416 128.2(12) . . ?
N413 C414 C416 123.5(12) . . ?
C414 C415 N411 106.9(11) . . ?
C414 C415 H415 126.6 . . ?
N411 C415 H415 126.6 . . ?
C414 C416 C417 113.0(12) . . ?
C414 C416 H413 109.0 . . ?
C417 C416 H413 109.0 . . ?
C414 C416 H414 109.0 . . ?
C417 C416 H414 109.0 . . ?
H413 C416 H414 107.8 . . ?
N417 C417 C416 109.9(12) . . ?
N417 C417 C418 109.1(10) . . ?
C416 C417 C418 109.3(12) . . ?
N417 C417 H417 109.5 . . ?
C416 C417 H417 109.5 . . ?
C418 C417 H417 109.5 . . ?
C417 N417 W41 112.1(8) . . yes
C417 N417 H418 109.2 . . ?
W41 N417 H418 109.2 . . ?
C417 N417 H419 109.2 . . ?
W41 N417 H419 109.2 . . ?
H418 N417 H419 107.9 . . ?
O418 C418 O419 123.8(12) . . ?
O418 C418 C417 120.1(11) . . ?
O419 C418 C417 116.0(11) . . ?
C418 O419 W41 119.5(8) . . yes
C422 N421 C425 108.2(12) . . ?
C422 N421 H421 125.9 . . ?
C425 N421 H421 125.9 . . ?
N421 C422 N423 110.5(12) . . ?
N421 C422 H422 124.8 . . ?
N423 C422 H422 124.8 . . ?
C422 N423 C424 106.4(11) . . yes
C422 N423 W42 123.2(8) . . yes
C424 N423 W42 130.2(9) . . yes
C425 C424 N423 107.0(11) . . ?
C425 C424 C426 127.9(10) . . ?
N423 C424 C426 125.1(11) . . ?
C424 C425 N421 108.0(11) . . ?
C424 C425 H425 126.0 . . ?
N421 C425 H425 126.0 . . ?
C424 C426 C427 115.8(11) . . ?
C424 C426 H423 108.3 . . ?
C427 C426 H423 108.3 . . ?
C424 C426 H424 108.3 . . ?
C427 C426 H424 108.3 . . ?
H423 C426 H424 107.4 . . ?
N427 C427 C426 110.0(10) . . ?
N427 C427 C428 106.8(9) . . ?
C426 C427 C428 111.2(11) . . ?
N427 C427 H427 109.6 . . ?
C426 C427 H427 109.6 . . ?
C428 C427 H427 109.6 . . ?
C427 N427 W42 112.8(8) . . yes
C427 N427 H428 109.0 . . ?
W42 N427 H428 109.0 . . ?
C427 N427 H429 109.0 . . ?
W42 N427 H429 109.0 . . ?
H428 N427 H429 107.8 . . ?
O428 C428 O429 123.9(11) . . ?
O428 C428 C427 121.2(9) . . ?
O429 C428 C427 114.8(10) . . ?
C428 O429 W42 121.9(8) . . yes
O51 W51 O519 161.4(4) . . yes
O51 W51 N513 89.4(5) . . ?
O519 W51 N513 77.5(4) . . ?
O51 W51 N517 92.2(4) . . ?
O519 W51 N517 72.5(4) . . ?
N513 W51 N517 78.8(4) . . ?
O51 W51 S51 102.8(4) . . ?
O519 W51 S51 87.0(3) . . ?
N513 W51 S51 161.1(3) . . yes
N517 W51 S51 86.4(4) . . ?
O51 W51 S52 104.8(3) . . ?
O519 W51 S52 87.8(3) . . ?
N513 W51 S52 86.6(3) . . ?
N517 W51 S52 157.5(3) . . yes
S51 W51 S52 103.64(14) . . yes
O51 W51 W52 103.2(3) . . ?
O519 W51 W52 95.4(2) . . ?
N513 W51 W52 138.9(3) . . ?
N517 W51 W52 138.1(4) . . ?
S52 W51 W52 52.46(10) . . ?
S51 W51 W52 52.43(10) . . ?
O52 W52 O529 158.4(4) . . yes
O52 W52 N523 86.1(5) . . ?
O529 W52 N523 78.4(4) . . ?
O52 W52 N527 89.9(4) . . ?
O529 W52 N527 72.5(4) . . ?
N523 W52 N527 78.4(4) . . ?
O52 W52 S51 104.9(3) . . ?
O529 W52 S51 89.2(3) . . ?
N523 W52 S51 86.8(3) . . ?
N527 W52 S51 158.3(3) . . yes
O52 W52 S52 102.3(4) . . ?
O529 W52 S52 89.6(3) . . ?
N523 W52 S52 163.8(3) . . yes
N527 W52 S52 87.6(3) . . ?
S51 W52 S52 104.14(14) . . yes
O52 W52 W51 102.8(3) . . ?
O529 W52 W51 98.7(2) . . ?
N523 W52 W51 139.6(3) . . ?
N527 W52 W51 139.8(3) . . ?
S52 W52 W51 52.59(10) . . ?
S51 W52 W51 52.80(10) . . ?
W51 S51 W52 74.77(13) . . yes
W51 S52 W52 74.94(13) . . yes
C512 N511 C515 108.5(12) . . ?
C512 N511 H511 125.7 . . ?
C515 N511 H511 125.7 . . ?
N511 C512 N513 110.5(12) . . ?
N511 C512 H512 124.8 . . ?
N513 C512 H512 124.8 . . ?
C512 N513 C514 106.0(11) . . yes
C512 N513 W51 123.3(8) . . yes
C514 N513 W51 130.6(9) . . yes
C515 C514 N513 107.5(10) . . ?
C515 C514 C516 127.5(10) . . ?
N513 C514 C516 124.8(11) . . ?
C514 C515 N511 107.4(11) . . ?
C514 C515 H515 126.3 . . ?
N511 C515 H515 126.3 . . ?
C514 C516 C517 115.9(11) . . ?
C514 C516 H513 108.3 . . ?
C517 C516 H513 108.3 . . ?
C514 C516 H514 108.3 . . ?
C517 C516 H514 108.3 . . ?
H513 C516 H514 107.4 . . ?
N517 C517 C516 109.5(11) . . ?
N517 C517 C518 107.4(9) . . ?
C516 C517 C518 111.1(11) . . ?
N517 C517 H517 109.6 . . ?
C516 C517 H517 109.6 . . ?
C518 C517 H517 109.6 . . ?
C517 N517 W51 112.6(8) . . yes
C517 N517 H518 109.1 . . ?
W51 N517 H518 109.1 . . ?
C517 N517 H519 109.1 . . ?
W51 N517 H519 109.1 . . ?
H518 N517 H519 107.8 . . ?
O518 C518 O519 123.9(11) . . ?
O518 C518 C517 121.1(9) . . ?
O519 C518 C517 114.7(10) . . ?
C518 O519 W51 122.4(8) . . yes
C522 N521 C525 107.9(12) . . ?
C522 N521 H521 126.1 . . ?
C525 N521 H521 126.1 . . ?
N521 C522 N523 111.3(12) . . ?
N521 C522 H522 124.4 . . ?
N523 C522 H522 124.4 . . ?
C522 N523 C524 105.5(11) . . yes
C522 N523 W52 122.1(8) . . yes
C524 N523 W52 130.8(9) . . yes
C525 C524 N523 107.6(11) . . ?
C525 C524 C526 128.0(10) . . ?
N523 C524 C526 124.3(11) . . ?
C524 C525 N521 107.8(11) . . ?
C524 C525 H525 126.1 . . ?
N521 C525 H525 126.1 . . ?
C524 C526 C527 114.5(11) . . ?
C524 C526 H523 108.6 . . ?
C527 C526 H523 108.6 . . ?
C524 C526 H524 108.6 . . ?
C527 C526 H524 108.6 . . ?
H523 C526 H524 107.6 . . ?
N527 C527 C526 109.5(11) . . ?
N527 C527 C528 108.4(9) . . ?
C526 C527 C528 109.9(11) . . ?
N527 C527 H527 109.7 . . ?
C526 C527 H527 109.7 . . ?
C528 C527 H527 109.7 . . ?
C527 N527 W52 111.7(8) . . yes
C527 N527 H528 109.3 . . ?
W52 N527 H528 109.3 . . ?
C527 N527 H529 109.3 . . ?
W52 N527 H529 109.3 . . ?
H528 N527 H529 107.9 . . ?
O528 C528 O529 124.5(11) . . ?
O528 C528 C527 119.7(10) . . ?
O529 C528 C527 115.7(10) . . ?
C528 O529 W52 121.6(8) . . yes
O61 W61 O619 159.3(4) . . yes
O61 W61 N613 94.2(4) . . ?
O619 W61 N613 77.0(4) . . ?
O61 W61 N617 88.0(4) . . ?
O619 W61 N617 72.0(4) . . ?
N613 W61 N617 79.1(4) . . ?
O61 W61 S61 102.5(3) . . ?
O619 W61 S61 83.1(3) . . ?
N613 W61 S61 159.2(3) . . yes
N617 W61 S61 89.2(3) . . ?
O61 W61 S62 103.9(4) . . ?
O619 W61 S62 94.1(3) . . ?
N613 W61 S62 85.4(3) . . ?
N617 W61 S62 161.1(3) . . yes
S61 W61 S62 102.15(14) . . yes
O61 W61 W62 97.0(3) . . ?
O619 W61 W62 102.1(3) . . ?
N613 W61 W62 138.0(3) . . ?
N617 W61 W62 141.5(3) . . ?
S62 W61 W62 52.63(10) . . ?
S61 W61 W62 52.42(10) . . ?
O62 W62 O629 156.5(4) . . yes
O62 W62 N627 86.4(4) . . ?
O629 W62 N627 72.1(4) . . ?
O62 W62 N623 89.8(5) . . ?
O629 W62 N623 77.2(4) . . ?
N627 W62 N623 79.6(4) . . ?
O62 W62 S61 104.1(4) . . ?
O629 W62 S61 95.0(3) . . ?
N627 W62 S61 163.7(3) . . yes
N623 W62 S61 87.9(3) . . ?
O62 W62 S62 103.2(4) . . ?
O629 W62 S62 85.3(3) . . ?
N627 W62 S62 86.3(3) . . ?
N623 W62 S62 160.2(3) . . yes
S61 W62 S62 102.97(15) . . yes
O62 W62 W61 97.6(3) . . ?
O629 W62 W61 104.8(2) . . ?
N627 W62 W61 138.7(3) . . ?
N623 W62 W61 141.1(3) . . ?
S61 W62 W61 53.26(10) . . ?
S62 W62 W61 52.65(10) . . ?
W61 S61 W62 74.33(13) . . yes
W61 S62 W62 74.72(13) . . yes
C612 N611 C615 108.8(13) . . ?
C612 N611 H611 125.6 . . ?
C615 N611 H611 125.6 . . ?
N611 C612 N613 110.4(13) . . ?
N611 C612 H612 124.8 . . ?
N613 C612 H612 124.8 . . ?
C612 N613 C614 105.9(12) . . yes
C612 N613 W61 123.8(9) . . yes
C614 N613 W61 130.3(9) . . yes
C615 C614 N613 107.7(12) . . ?
C615 C614 C616 126.3(12) . . ?
N613 C614 C616 125.9(12) . . ?
C614 C615 N611 107.2(12) . . ?
C614 C615 H615 126.4 . . ?
N611 C615 H615 126.4 . . ?
C614 C616 C617 114.7(12) . . ?
C614 C616 H613 108.6 . . ?
C617 C616 H613 108.6 . . ?
C614 C616 H614 108.6 . . ?
C617 C616 H614 108.6 . . ?
H613 C616 H614 107.6 . . ?
N617 C617 C616 110.1(11) . . ?
N617 C617 C618 108.2(10) . . ?
C616 C617 C618 108.8(12) . . ?
N617 C617 H617 109.9 . . ?
C616 C617 H617 109.9 . . ?
C618 C617 H617 109.9 . . ?
C617 N617 W61 113.4(9) . . yes
C617 N617 H618 108.9 . . ?
W61 N617 H618 108.9 . . ?
C617 N617 H619 108.9 . . ?
W61 N617 H619 108.9 . . ?
H618 N617 H619 107.7 . . ?
O618 C618 O619 124.8(13) . . ?
O618 C618 C617 120.0(11) . . ?
O619 C618 C617 115.1(11) . . ?
C618 O619 W61 121.6(8) . . yes
C622 N621 C625 107.8(11) . . ?
C622 N621 H621 126.1 . . ?
C625 N621 H621 126.1 . . ?
N621 C622 N623 111.2(12) . . ?
N621 C622 H622 124.4 . . ?
N623 C622 H622 124.4 . . ?
C622 N623 C624 105.6(10) . . yes
C622 N623 W62 124.1(8) . . yes
C624 N623 W62 130.3(8) . . yes
C625 C624 N623 107.5(10) . . ?
C625 C624 C626 128.1(10) . . ?
N623 C624 C626 124.2(11) . . ?
C624 C625 N621 107.9(11) . . ?
C624 C625 H625 126.0 . . ?
N621 C625 H625 126.0 . . ?
C624 C626 C627 115.4(11) . . ?
C624 C626 H623 108.4 . . ?
C627 C626 H623 108.4 . . ?
C624 C626 H624 108.4 . . ?
C627 C626 H624 108.4 . . ?
H623 C626 H624 107.5 . . ?
N627 C627 C626 109.1(10) . . ?
N627 C627 C628 107.6(9) . . ?
C626 C627 C628 109.8(11) . . ?
N627 C627 H627 110.1 . . ?
C626 C627 H627 110.1 . . ?
C628 C627 H627 110.1 . . ?
C627 N627 W62 113.1(8) . . yes
C627 N627 H628 109.0 . . ?
W62 N627 H628 109.0 . . ?
C627 N627 H629 109.0 . . ?
W62 N627 H629 109.0 . . ?
H628 N627 H629 107.8 . . ?
O628 C628 O629 123.9(11) . . ?
O628 C628 C627 120.6(9) . . ?
O629 C628 C627 115.4(9) . . ?
C628 O629 W62 121.7(8) . . yes
H711 O71 H712 109.2(13) . . ?
H721 O72 H722 109.95(12) . . ?
H731 O73 H732 98.9(3) . . ?
H741 O74 H742 111.15(13) . . ?
H751 O75 H752 113.8(5) . . ?
H761 O76 H762 112.69(13) . . ?
H771 O77 H772 113.3(10) . . ?
H781 O78 H782 103.2(3) . . ?
H791 O79 H792 104.49(12) . . ?
H801 O80 H802 109.9(3) . . ?
H811 O81 H812 106.15(12) . . ?
H821 O82 H822 113.41(15) . . ?
H831 O83 H832 101.8(2) . . ?
H841 O84 H842 112.98(14) . . ?
H851 O85 H852 113.68(15) . . ?
H911 O91 H912 113.2(3) . . ?
H921 O92 H922 108.86(14) . . ?
H931 O93 H932 112.7(2) . . ?
H941 O94 H942 108.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W11 O11 1.701(11) . yes
W11 O119 2.149(10) . yes
W11 N113 2.233(11) . yes
W11 N117 2.224(11) . yes
W11 S11 2.329(4) . yes
W11 S12 2.335(4) . yes
W11 W12 2.8190(9) . ?
W12 O12 1.705(11) . yes
W12 O129 2.166(10) . yes
W12 N123 2.232(11) . yes
W12 N127 2.236(12) . yes
W12 S11 2.322(4) . yes
W12 S12 2.344(4) . yes
N111 C112 1.316(9) . ?
N111 C115 1.358(9) . ?
N111 H111 0.88 . ?
C112 N113 1.330(8) . ?
C112 H112 0.95 . ?
N113 C114 1.401(9) . ?
C114 C115 1.346(9) . ?
C114 C116 1.498(9) . ?
C115 H115 0.95 . ?
C116 C117 1.515(9) . ?
C116 H113 0.99 . ?
C116 H114 0.99 . ?
C117 N117 1.484(8) . ?
C117 C118 1.523(9) . ?
C117 H117 1.00 . ?
N117 H118 0.91 . ?
N117 H119 0.91 . ?
C118 O118 1.228(8) . yes
C118 O119 1.282(8) . yes
N121 C122 1.316(8) . ?
N121 C125 1.359(9) . ?
N121 H121 0.88 . ?
C122 N123 1.330(8) . ?
C122 H122 0.95 . ?
N123 C124 1.400(9) . ?
C124 C125 1.345(9) . ?
C124 C126 1.497(9) . ?
C125 H125 0.95 . ?
C126 C127 1.514(9) . ?
C126 H123 0.99 . ?
C126 H124 0.99 . ?
C127 N127 1.483(8) . ?
C127 C128 1.524(9) . ?
C127 H127 1.00 . ?
N127 H128 0.91 . ?
N127 H129 0.91 . ?
C128 O128 1.228(8) . yes
C128 O129 1.283(8) . yes
W21 O21 1.700(11) . yes
W21 O219 2.173(10) . yes
W21 N213 2.236(11) . yes
W21 N217 2.237(12) . yes
W21 S21 2.330(4) . yes
W21 S22 2.338(4) . yes
W21 W22 2.8392(11) . ?
W22 O22 1.706(11) . yes
W22 O229 2.187(11) . yes
W22 N223 2.226(11) . yes
W22 N227 2.239(12) . yes
W22 S21 2.324(4) . yes
W22 S22 2.335(4) . yes
N211 C212 1.316(8) . ?
N211 C215 1.358(9) . ?
N211 H211 0.88 . ?
C212 N213 1.330(8) . ?
C212 H212 0.95 . ?
N213 C214 1.401(9) . ?
C214 C215 1.346(9) . ?
C214 C216 1.498(9) . ?
C215 H215 0.95 . ?
C216 C217 1.515(9) . ?
C216 H213 0.99 . ?
C216 H214 0.99 . ?
C217 N217 1.484(8) . ?
C217 C218 1.524(9) . ?
C217 H217 1.00 . ?
N217 H218 0.91 . ?
N217 H219 0.91 . ?
C218 O218 1.228(8) . yes
C218 O219 1.283(8) . yes
N221 C222 1.315(8) . ?
N221 C225 1.359(9) . ?
N221 H221 0.88 . ?
C222 N223 1.330(8) . ?
C222 H222 0.95 . ?
N223 C224 1.401(9) . ?
C224 C225 1.346(9) . ?
C224 C226 1.497(10) . ?
C225 H225 0.95 . ?
C226 C227 1.515(9) . ?
C226 H223 0.99 . ?
C226 H224 0.99 . ?
C227 N227 1.484(8) . ?
C227 C228 1.524(9) . ?
C227 H227 1.00 . ?
N227 H228 0.91 . ?
N227 H229 0.91 . ?
C228 O228 1.228(8) . yes
C228 O229 1.283(8) . yes
W31 O31 1.694(11) . yes
W31 O319 2.188(10) . yes
W31 N313 2.240(11) . yes
W31 N317 2.222(12) . yes
W31 S31 2.343(4) . yes
W31 S32 2.328(4) . yes
W31 W32 2.8392(11) . ?
W32 O32 1.692(11) . yes
W32 O329 2.162(10) . yes
W32 N323 2.252(13) . yes
W32 N327 2.237(13) . yes
W32 S31 2.337(4) . yes
W32 S32 2.334(5) . yes
N311 C312 1.316(9) . ?
N311 C315 1.359(9) . ?
N311 H311 0.88 . ?
C312 N313 1.330(8) . ?
C312 H312 0.95 . ?
N313 C314 1.401(9) . ?
C314 C315 1.346(9) . ?
C314 C316 1.498(9) . ?
C315 H315 0.95 . ?
C316 C317 1.515(10) . ?
C316 H313 0.99 . ?
C316 H314 0.99 . ?
C317 N317 1.483(8) . ?
C317 C318 1.524(9) . ?
C317 H317 1.00 . ?
N317 H318 0.91 . ?
N317 H319 0.91 . ?
C318 O318 1.228(8) . yes
C318 O319 1.283(8) . yes
N321 C322 1.315(9) . ?
N321 C325 1.358(9) . ?
N321 H321 0.88 . ?
C322 N323 1.330(8) . ?
C322 H322 0.95 . ?
N323 C324 1.401(9) . ?
C324 C325 1.345(9) . ?
C324 C326 1.497(10) . ?
C325 H325 0.95 . ?
C326 C327 1.514(9) . ?
C326 H323 0.99 . ?
C326 H324 0.99 . ?
C327 N327 1.484(8) . ?
C327 C328 1.524(9) . ?
C327 H327 1.00 . ?
N327 H328 0.91 . ?
N327 H329 0.91 . ?
C328 O328 1.228(8) . yes
C328 O329 1.283(8) . yes
W41 O41 1.722(10) . yes
W41 O419 2.181(10) . yes
W41 N413 2.242(12) . yes
W41 N417 2.212(11) . yes
W41 S41 2.322(4) . yes
W41 S42 2.336(4) . yes
W41 W42 2.8301(9) . ?
W42 O42 1.700(11) . yes
W42 O429 2.168(10) . yes
W42 N423 2.236(11) . yes
W42 N427 2.237(11) . yes
W42 S41 2.313(4) . yes
W42 S42 2.338(4) . yes
N411 C412 1.319(8) . ?
N411 C415 1.359(9) . ?
N411 H411 0.88 . ?
C412 N413 1.332(9) . ?
C412 H412 0.95 . ?
N413 C414 1.401(9) . ?
C414 C415 1.348(9) . ?
C414 C416 1.499(9) . ?
C415 H415 0.95 . ?
C416 C417 1.519(9) . ?
C416 H413 0.99 . ?
C416 H414 0.99 . ?
C417 N417 1.482(8) . ?
C417 C418 1.523(9) . ?
C417 H417 1.00 . ?
N417 H418 0.91 . ?
N417 H419 0.91 . ?
C418 O418 1.229(8) . yes
C418 O419 1.283(8) . yes
N421 C422 1.319(8) . ?
N421 C425 1.360(9) . ?
N421 H421 0.88 . ?
C422 N423 1.332(9) . ?
C422 H422 0.95 . ?
N423 C424 1.401(8) . ?
C424 C425 1.349(9) . ?
C424 C426 1.499(9) . ?
C425 H425 0.95 . ?
C426 C427 1.519(9) . ?
C426 H423 0.99 . ?
C426 H424 0.99 . ?
C427 N427 1.483(8) . ?
C427 C428 1.524(9) . ?
C427 H427 1.00 . ?
N427 H428 0.91 . ?
N427 H429 0.91 . ?
C428 O428 1.229(8) . yes
C428 O429 1.284(8) . yes
W51 O51 1.706(11) . yes
W51 O519 2.157(9) . yes
W51 N513 2.218(11) . yes
W51 N517 2.229(11) . yes
W51 S51 2.332(4) . yes
W51 S52 2.324(4) . yes
W51 W52 2.8252(9) . ?
W52 O52 1.718(10) . yes
W52 O529 2.137(10) . yes
W52 N523 2.234(11) . yes
W52 N527 2.237(11) . yes
W52 S51 2.321(4) . yes
W52 S52 2.320(4) . yes
N511 C512 1.319(8) . ?
N511 C515 1.360(9) . ?
N511 H511 0.88 . ?
C512 N513 1.332(9) . ?
C512 H512 0.95 . ?
N513 C514 1.401(8) . ?
C514 C515 1.349(9) . ?
C514 C516 1.499(9) . ?
C515 H515 0.95 . ?
C516 C517 1.519(9) . ?
C516 H513 0.99 . ?
C516 H514 0.99 . ?
C517 N517 1.483(8) . ?
C517 C518 1.523(9) . ?
C517 H517 1.00 . ?
N517 H518 0.91 . ?
N517 H519 0.91 . ?
C518 O518 1.230(8) . yes
C518 O519 1.284(8) . yes
N521 C522 1.319(8) . ?
N521 C525 1.360(9) . ?
N521 H521 0.88 . ?
C522 N523 1.332(9) . ?
C522 H522 0.95 . ?
N523 C524 1.401(8) . ?
C524 C525 1.349(9) . ?
C524 C526 1.500(9) . ?
C525 H525 0.95 . ?
C526 C527 1.519(9) . ?
C526 H523 0.99 . ?
C526 H524 0.99 . ?
C527 N527 1.483(8) . ?
C527 C528 1.524(9) . ?
C527 H527 1.00 . ?
N527 H528 0.91 . ?
N527 H529 0.91 . ?
C528 O528 1.230(8) . yes
C528 O529 1.284(8) . yes
W61 O61 1.703(10) . yes
W61 O619 2.203(10) . yes
W61 N613 2.209(12) . yes
W61 N617 2.224(12) . yes
W61 S61 2.348(4) . yes
W61 S62 2.325(4) . yes
W61 W62 2.8213(9) . ?
W62 O62 1.700(10) . yes
W62 O629 2.179(9) . yes
W62 N623 2.229(10) . yes
W62 N627 2.226(12) . yes
W62 S61 2.322(4) . yes
W62 S62 2.324(4) . yes
N611 C612 1.319(8) . ?
N611 C615 1.360(9) . ?
N611 H611 0.88 . ?
C612 N613 1.332(9) . ?
C612 H612 0.95 . ?
N613 C614 1.401(9) . ?
C614 C615 1.348(9) . ?
C614 C616 1.499(9) . ?
C615 H615 0.95 . ?
C616 C617 1.519(9) . ?
C616 H613 0.99 . ?
C616 H614 0.99 . ?
C617 N617 1.483(8) . ?
C617 C618 1.523(9) . ?
C617 H617 1.00 . ?
N617 H618 0.91 . ?
N617 H619 0.91 . ?
C618 O618 1.229(8) . yes
C618 O619 1.283(8) . yes
N621 C622 1.319(8) . ?
N621 C625 1.360(9) . ?
N621 H621 0.88 . ?
C622 N623 1.333(9) . ?
C622 H622 0.95 . ?
N623 C624 1.401(8) . ?
C624 C625 1.349(9) . ?
C624 C626 1.500(9) . ?
C625 H625 0.95 . ?
C626 C627 1.519(9) . ?
C626 H623 0.99 . ?
C626 H624 0.99 . ?
C627 N627 1.483(8) . ?
C627 C628 1.524(9) . ?
C627 H627 1.00 . ?
N627 H628 0.91 . ?
N627 H629 0.91 . ?
C628 O628 1.230(8) . yes
C628 O629 1.284(8) . yes
O71 H711 0.84 . ?
O71 H712 0.84 . ?
O72 H721 0.84 . ?
O72 H722 0.84 . ?
O73 H731 0.84 . ?
O73 H732 0.84 . ?
O74 H741 0.84 . ?
O74 H742 0.84 . ?
O75 H751 0.84 . ?
O75 H752 0.84 . ?
O76 H761 0.84 . ?
O76 H762 0.84 . ?
O77 H771 0.84 . ?
O77 H772 0.84 . ?
O78 H781 0.84 . ?
O78 H782 0.84 . ?
O79 H791 0.84 . ?
O79 H792 0.84 . ?
O80 H801 0.84 . ?
O80 H802 0.84 . ?
O81 H811 0.84 . ?
O81 H812 0.84 . ?
O82 H821 0.84 . ?
O82 H822 0.84 . ?
O83 H831 0.84 . ?
O83 H832 0.84 . ?
O84 H841 0.84 . ?
O84 H842 0.84 . ?
O85 H851 0.84 . ?
O85 H852 0.84 . ?
O91 H911 0.84 . ?
O91 H912 0.84 . ?
O92 H921 0.84 . ?
O92 H922 0.84 . ?
O93 H931 0.84 . ?
O93 H932 0.84 . ?
O94 H941 0.84 . ?
O94 H942 0.84 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N111 H111 O618 0.88 1.87 2.742(16) 171.4 3_546
N117 H118 O22 0.91 2.19 3.013(15) 150.6 1_455
N117 H119 O128 0.91 2.14 3.042(16) 168.7 1_455
N121 H121 O71 0.88 1.93 2.726(11) 149.8 .
N127 H129 O72 0.91 2.22 3.091(13) 160.6 .
N211 H211 O73 0.88 1.95 2.793(11) 159.2 .
N217 H218 O129 0.91 2.37 3.136(14) 142.0 .
N217 H219 O74 0.91 2.18 3.008(12) 150.4 .
N221 H221 O84 0.88 1.96 2.797(9) 158.3 4_556
N227 H228 O31 0.91 2.26 3.070(14) 148.1 1_655
N227 H229 O218 0.91 2.06 2.966(17) 172.1 1_655
N311 H311 O528 0.88 2.32 2.882(15) 122.1 2_565
N311 H311 O75 0.88 2.10 2.753(11) 130.3 1_455
N317 H318 O11 0.91 2.21 3.023(15) 148.2 3_556
N317 H319 O328 0.91 2.17 3.062(17) 167.1 1_455
N321 H321 O76 0.88 2.08 2.878(13) 150.4 .
N327 H329 O77 0.91 2.20 3.007(12) 147.5 .
N411 H411 O85 0.88 1.89 2.668(10) 146.1 4_556
N417 H418 O41 0.91 2.03 2.907(16) 161.4 4_456
N417 H419 O518 0.91 2.04 2.945(15) 172.5 4_456
N421 H421 O73 0.88 1.94 2.752(12) 152.1 2_564
N427 H428 O519 0.91 2.21 3.023(15) 147.9 .
N427 H429 O78 0.91 2.23 2.996(12) 141.9 .
N511 H511 O71 0.88 1.94 2.741(12) 149.9 .
N517 H518 O429 0.91 2.14 2.954(16) 148.2 1_655
N517 H519 O79 0.91 2.19 2.975(13) 144.2 1_655
N521 H521 O80 0.88 1.91 2.782(12) 173.5 1_655
N527 H528 O61 0.91 2.11 2.987(16) 160.6 .
N527 H529 O81 0.91 2.28 3.133(11) 156.1 .
N611 H611 O228 0.88 2.01 2.793(16) 147.1 .
N611 H611 O91 0.88 2.11 2.765(13) 130.2 .
N617 H618 O52 0.91 2.08 2.917(16) 151.8 1_455
N617 H619 O428 0.91 2.21 3.103(14) 166.9 .
N621 H621 O82 0.88 1.94 2.807(11) 170.7 .
N627 H628 O81 0.91 2.37 3.042(11) 131.0 .
N627 H629 O83 0.91 2.10 3.002(12) 172.3 .
O71 H711 O77 0.84 1.854(7) 2.6839(11) 169(4) .
O71 H712 O79 0.84 1.9056(13) 2.6440(12) 146.00(14) .
O72 H721 O319 0.84 2.092(11) 2.924(11) 170.3(3) 3_646
O72 H722 O328 0.84 2.098(12) 2.933(12) 172.2(3) 3_646
O73 H731 O78 0.84 1.9029(12) 2.6644(11) 150.14(15) 2_665
O73 H732 O72 0.84 1.8996(17) 2.7011(11) 159.1(4) 3_656
O74 H741 O82 0.84 2.0560(9) 2.8650(9) 161.49(12) 2_565
O74 H742 O128 0.84 2.036(11) 2.874(11) 175.5(3) .
O75 H751 O21 0.84 2.430(11) 3.221(11) 157.4(3) .
O75 H752 O80 0.84 1.9640(19) 2.7383(9) 152.8(3) 2_665
O76 H761 O619 0.84 1.925(9) 2.711(10) 155.5(3) .
O76 H762 O629 0.84 2.155(10) 2.845(10) 139.4(2) .
O77 H771 O229 0.84 2.079(13) 2.858(12) 153.9(12) .
O77 H772 O218 0.84 2.309(11) 3.016(11) 142.0(3) .
O77 H772 O219 0.84 2.033(10) 2.806(10) 152.8(3) .
O78 H781 O529 0.84 2.179(9) 2.921(9) 147.2(3) .
O78 H782 O518 0.84 2.033(10) 2.840(10) 161.1(10) .
O79 H791 O419 0.84 2.088(10) 2.924(10) 173.6(4) .
O79 H792 O428 0.84 2.032(10) 2.856(10) 166.6(3) .
O80 H801 O118 0.84 1.902(10) 2.637(10) 145.4(3) 2_564
O80 H802 O62 0.84 1.934(10) 2.748(10) 162.9(5) .
O81 H811 O628 0.84 2.125(10) 2.859(10) 145.8(3) 4_566
O81 H812 O52 0.84 2.049(9) 2.834(9) 155.3(3) .
O82 H821 O76 0.84 2.1181(9) 2.9157(8) 158.44(10) 4_466
O83 H831 O628 0.84 1.999(10) 2.765(10) 151.2(3) 4_566
O83 H832 O74 0.84 2.1242(15) 2.9040(8) 154.3(2) 2_664
O84 H841 O418 0.84 2.002(11) 2.736(11) 145.5(4) 4_556
O84 H842 O12 0.84 2.099(11) 2.917(11) 164.4(3) 4_556
O85 H851 O84 0.84 1.9340(10) 2.7299(9) 157.70(13) .
O85 H852 O42 0.84 2.149(10) 2.933(10) 155.3(3) .
O91 H911 O51 0.84 2.111(10) 2.939(10) 168.3(3) .
O91 H912 O92 0.84 2.079(3) 2.7498(8) 136.5(4) .
O92 H921 O91 0.84 1.9992(9) 2.7498(8) 148.34(11) .
O92 H922 O618 0.84 1.995(12) 2.811(12) 163.8(4) 1_655
O93 H931 O618 0.84 2.063(13) 2.895(13) 170.8(3) 1_655
O94 H941 O93 0.84 1.8611(10) 2.5517(8) 138.51(12) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 W11 W12 O12 -2.5(6) . . . . yes
O11 W11 W12 O129 178.6(7) . . . . yes
O119 W11 W12 O12 -179.4(10) . . . . yes
O119 W11 W12 O129 1.7(4) . . . . yes
N113 W11 W12 N123 -155.3(6) . . . . yes
N113 W11 W12 N127 -4.5(6) . . . . yes
N117 W11 W12 N123 -6.4(6) . . . . yes
N117 W11 W12 N127 144.4(6) . . . . yes
S12 W11 S11 W12 12.70(15) . . . . yes
S11 W11 S12 W12 -12.61(13) . . . . yes
S12 W12 S11 W11 -12.65(14) . . . . yes
S11 W12 S12 W11 12.65(14) . . . . yes
O21 W21 W22 O22 -1.4(5) . . . . yes
O21 W21 W22 O229 -177.5(6) . . . . yes
O219 W21 W22 O22 -178.5(4) . . . . yes
O219 W21 W22 O229 5.4(4) . . . . yes
N213 W21 W22 N223 -156.4(7) . . . . yes
N213 W21 W22 N227 -1.1(8) . . . . yes
N217 W21 W22 N223 -2.9(7) . . . . yes
N217 W21 W22 N227 152.5(6) . . . . yes
S22 W21 S21 W22 15.16(15) . . . . yes
S21 W21 S22 W22 -15.11(15) . . . . yes
S22 W22 S21 W21 -15.20(14) . . . . yes
S21 W22 S22 W21 15.17(14) . . . . yes
O31 W31 W32 O32 -1.8(5) . . . . yes
O31 W31 W32 O329 -179.4(5) . . . . yes
O319 W31 W32 O32 -179.6(16) . . . . yes
O319 W31 W32 O329 2.8(4) . . . . yes
N313 W31 W32 N323 -154.4(7) . . . . yes
N313 W31 W32 N327 -5.4(6) . . . . yes
N317 W31 W32 N323 -3.2(7) . . . . yes
N317 W31 W32 N327 145.7(6) . . . . yes
S32 W31 S31 W32 12.82(15) . . . . yes
S31 W31 S32 W32 -12.81(15) . . . . yes
S32 W32 S31 W31 -12.78(16) . . . . yes
S31 W32 S32 W31 12.84(17) . . . . yes
O41 W41 W42 O42 -3.3(4) . . . . yes
O41 W41 W42 O429 178.4(5) . . . . yes
O419 W41 W42 O42 178.8(3) . . . . yes
O419 W41 W42 O429 0.5(13) . . . . yes
N413 W41 W42 N423 -157.4(7) . . . . yes
N413 W41 W42 N427 -8.8(7) . . . . yes
N417 W41 W42 N423 -4.4(6) . . . . yes
N417 W41 W42 N427 144.2(6) . . . . yes
S42 W41 S41 W42 13.23(15) . . . . yes
S41 W41 S42 W42 -13.13(14) . . . . yes
S42 W42 S41 W41 -13.23(14) . . . . yes
S41 W42 S42 W41 13.19(14) . . . . yes
O51 W51 W52 O52 -2.9(5) . . . . yes
O51 W51 W52 O529 178.5(5) . . . . yes
O519 W51 W52 O52 178.9(7) . . . . yes
O519 W51 W52 O529 0.0(7) . . . . yes
N513 W51 W52 N523 -159.1(6) . . . . yes
N513 W51 W52 N527 -3.7(6) . . . . yes
N517 W51 W52 N523 -12.4(6) . . . . yes
N517 W51 W52 N527 143.0(6) . . . . yes
S52 W51 S51 W52 12.09(14) . . . . yes
S51 W51 S52 W52 -12.08(16) . . . . yes
S52 W52 S51 W51 -12.14(15) . . . . yes
S51 W52 S52 W51 12.17(15) . . . . yes
O61 W61 W62 O62 -1.4(4) . . . . yes
O61 W61 W62 O629 -174.3(5) . . . . yes
O619 W61 W62 O62 -173.3(5) . . . . yes
O619 W61 W62 O629 13.8(4) . . . . yes
N613 W61 W62 N623 -157.9(6) . . . . yes
N613 W61 W62 N627 9.5(6) . . . . yes
N617 W61 W62 N623 2.3(6) . . . . yes
N617 W61 W62 N627 169.7(6) . . . . yes
S62 W61 S61 W62 18.34(14) . . . . yes
S61 W61 S62 W62 -18.28(15) . . . . yes
S62 W62 S61 W61 -18.41(15) . . . . yes
S61 W62 S62 W61 18.56(14) . . . . yes
C115 N111 C112 N113 2(2) . . . . ?
N111 C112 N113 C114 -1.6(19) . . . . ?
N111 C112 N113 W11 -164.3(10) . . . . ?
C112 N113 C114 C115 0(2) . . . . ?
W11 N113 C114 C115 161.4(11) . . . . ?
C112 N113 C114 C116 179.0(16) . . . . ?
W11 N113 C114 C116 -20(2) . . . . ?
N113 C114 C115 N111 1(2) . . . . ?
C116 C114 C115 N111 -177.6(16) . . . . ?
C112 N111 C115 C114 -1.8(19) . . . . ?
C115 C114 C116 C117 178.9(16) . . . . ?
N113 C114 C116 C117 1(2) . . . . ?
C114 C116 C117 N117 54.1(17) . . . . ?
C114 C116 C117 C118 -66.1(16) . . . . ?
C116 C117 N117 W11 -88.4(11) . . . . ?
C118 C117 N117 W11 32.8(12) . . . . ?
N117 C117 C118 O118 164.0(13) . . . . ?
C116 C117 C118 O118 -75.6(17) . . . . ?
N117 C117 C118 O119 -20.2(16) . . . . ?
C116 C117 C118 O119 100.2(14) . . . . ?
O118 C118 O119 W11 172.3(11) . . . . ?
C117 C118 O119 W11 -3.3(16) . . . . ?
C125 N121 C122 N123 -1.3(18) . . . . ?
N121 C122 N123 C124 0.8(18) . . . . ?
N121 C122 N123 W12 -178.0(9) . . . . ?
C122 N123 C124 C125 0.0(18) . . . . ?
W12 N123 C124 C125 178.7(10) . . . . ?
C122 N123 C124 C126 177.5(14) . . . . ?
W12 N123 C124 C126 -4(2) . . . . ?
N123 C124 C125 N121 -0.7(18) . . . . ?
C126 C124 C125 N121 -178.0(15) . . . . ?
C122 N121 C125 C124 1.2(18) . . . . ?
C125 C124 C126 C127 165.2(15) . . . . ?
N123 C124 C126 C127 -12(2) . . . . ?
C124 C126 C127 N127 57.9(16) . . . . ?
C124 C126 C127 C128 -61.8(16) . . . . ?
C126 C127 N127 W12 -86.7(10) . . . . ?
C128 C127 N127 W12 34.7(13) . . . . ?
N127 C127 C128 O128 158.7(13) . . . . ?
C126 C127 C128 O128 -81.0(17) . . . . ?
N127 C127 C128 O129 -25.1(17) . . . . ?
C126 C127 C128 O129 95.2(14) . . . . ?
O128 C128 O129 W12 179.0(11) . . . . ?
C127 C128 O129 W12 3.0(17) . . . . ?
C215 N211 C212 N213 -0.6(18) . . . . ?
N211 C212 N213 C214 1.9(18) . . . . ?
N211 C212 N213 W21 169.1(10) . . . . ?
C212 N213 C214 C215 -2.5(18) . . . . ?
W21 N213 C214 C215 -168.3(10) . . . . ?
C212 N213 C214 C216 179.7(14) . . . . ?
W21 N213 C214 C216 14(2) . . . . ?
N213 C214 C215 N211 2.1(18) . . . . ?
C216 C214 C215 N211 179.8(14) . . . . ?
C212 N211 C215 C214 -1.0(18) . . . . ?
C215 C214 C216 C217 155.8(16) . . . . ?
N213 C214 C216 C217 -27(2) . . . . ?
C214 C216 C217 N217 63.0(15) . . . . ?
C214 C216 C217 C218 -54.5(16) . . . . ?
C216 C217 N217 W21 -84.6(10) . . . . ?
C218 C217 N217 W21 34.2(13) . . . . ?
N217 C217 C218 O218 152.4(14) . . . . ?
C216 C217 C218 O218 -89.1(17) . . . . ?
N217 C217 C218 O219 -25.0(17) . . . . ?
C216 C217 C218 O219 93.5(14) . . . . ?
O218 C218 O219 W21 -173.5(11) . . . . ?
C217 C218 O219 W21 3.8(18) . . . . ?
C225 N221 C222 N223 -2(2) . . . . ?
N221 C222 N223 C224 2(2) . . . . ?
N221 C222 N223 W22 -175.8(10) . . . . ?
C222 N223 C224 C225 -2(2) . . . . ?
W22 N223 C224 C225 176.1(12) . . . . ?
C222 N223 C224 C226 -179.8(17) . . . . ?
W22 N223 C224 C226 -2(3) . . . . ?
N223 C224 C225 N221 1(2) . . . . ?
C226 C224 C225 N221 178.6(17) . . . . ?
C222 N221 C225 C224 0.8(19) . . . . ?
C225 C224 C226 C227 166.6(17) . . . . ?
N223 C224 C226 C227 -16(2) . . . . ?
C224 C226 C227 N227 60.9(18) . . . . ?
C224 C226 C227 C228 -58.4(17) . . . . ?
C226 C227 N227 W22 -85.8(11) . . . . ?
C228 C227 N227 W22 33.7(13) . . . . ?
N227 C227 C228 O228 162.8(14) . . . . ?
C226 C227 C228 O228 -77.1(18) . . . . ?
N227 C227 C228 O229 -18.7(18) . . . . ?
C226 C227 C228 O229 101.5(14) . . . . ?
O228 C228 O229 W22 172.1(13) . . . . ?
C227 C228 O229 W22 -6.3(18) . . . . ?
C315 N311 C312 N313 0.9(19) . . . . ?
N311 C312 N313 C314 -1.8(19) . . . . ?
N311 C312 N313 W31 -173.3(10) . . . . ?
C312 N313 C314 C315 2.0(19) . . . . ?
W31 N313 C314 C315 172.4(11) . . . . ?
C312 N313 C314 C316 -178.0(17) . . . . ?
W31 N313 C314 C316 -8(2) . . . . ?
N313 C314 C315 N311 -1.5(19) . . . . ?
C316 C314 C315 N311 178.5(17) . . . . ?
C312 N311 C315 C314 0.4(19) . . . . ?
C315 C314 C316 C317 167.4(16) . . . . ?
N313 C314 C316 C317 -13(2) . . . . ?
C314 C316 C317 N317 61.2(18) . . . . ?
C314 C316 C317 C318 -58.6(18) . . . . ?
C316 C317 N317 W31 -87.9(11) . . . . ?
C318 C317 N317 W31 32.5(13) . . . . ?
N317 C317 C318 O318 165.2(14) . . . . ?
C316 C317 C318 O318 -74.3(18) . . . . ?
N317 C317 C318 O319 -14.5(18) . . . . ?
C316 C317 C318 O319 106.1(14) . . . . ?
O318 C318 O319 W31 168.8(13) . . . . ?
C317 C318 O319 W31 -11.6(18) . . . . ?
C325 N321 C322 N323 -0.4(19) . . . . ?
N321 C322 N323 C324 0.2(19) . . . . ?
N321 C322 N323 W32 -176.6(10) . . . . ?
C322 N323 C324 C325 0.1(19) . . . . ?
W32 N323 C324 C325 176.6(11) . . . . ?
C322 N323 C324 C326 -179.7(15) . . . . ?
W32 N323 C324 C326 -3(3) . . . . ?
N323 C324 C325 N321 -0.3(19) . . . . ?
C326 C324 C325 N321 179.4(16) . . . . ?
C322 N321 C325 C324 0.4(19) . . . . ?
C325 C324 C326 C327 168.7(16) . . . . ?
N323 C324 C326 C327 -12(2) . . . . ?
C324 C326 C327 N327 57.3(17) . . . . ?
C324 C326 C327 C328 -61.8(17) . . . . ?
C326 C327 N327 W32 -86.7(11) . . . . ?
C328 C327 N327 W32 33.2(13) . . . . ?
N327 C327 C328 O328 155.5(14) . . . . ?
C326 C327 C328 O328 -84.8(18) . . . . ?
N327 C327 C328 O329 -24.1(18) . . . . ?
C326 C327 C328 O329 95.6(15) . . . . ?
O328 C328 O329 W32 -176.6(12) . . . . ?
C327 C328 O329 W32 2.9(18) . . . . ?
C415 N411 C412 N413 1.7(19) . . . . ?
N411 C412 N413 C414 -1.5(18) . . . . ?
N411 C412 N413 W41 -178.3(9) . . . . ?
C412 N413 C414 C415 0.8(18) . . . . ?
W41 N413 C414 C415 177.2(11) . . . . ?
C412 N413 C414 C416 -179.2(15) . . . . ?
W41 N413 C414 C416 -3(2) . . . . ?
N413 C414 C415 N411 0.2(18) . . . . ?
C416 C414 C415 N411 -179.9(16) . . . . ?
C412 N411 C415 C414 -1.1(18) . . . . ?
C415 C414 C416 C417 163.1(15) . . . . ?
N413 C414 C416 C417 -17(2) . . . . ?
C414 C416 C417 N417 63.5(16) . . . . ?
C414 C416 C417 C418 -56.3(17) . . . . ?
C416 C417 N417 W41 -88.2(11) . . . . ?
C418 C417 N417 W41 31.6(14) . . . . ?
N417 C417 C418 O418 170.2(16) . . . . ?
C416 C417 C418 O418 -70(2) . . . . ?
N417 C417 C418 O419 -13(2) . . . . ?
C416 C417 C418 O419 106.8(16) . . . . ?
O418 C418 O419 W41 163.9(15) . . . . ?
C417 C418 O419 W41 -12(2) . . . . ?
C425 N421 C422 N423 -2(2) . . . . ?
N421 C422 N423 C424 1(2) . . . . ?
N421 C422 N423 W42 175.4(11) . . . . ?
C422 N423 C424 C425 1(2) . . . . ?
W42 N423 C424 C425 -173.4(12) . . . . ?
C422 N423 C424 C426 -179.8(16) . . . . ?
W42 N423 C424 C426 6(3) . . . . ?
N423 C424 C425 N421 -2(2) . . . . ?
C426 C424 C425 N421 178.7(16) . . . . ?
C422 N421 C425 C424 2(2) . . . . ?
C425 C424 C426 C427 163.5(16) . . . . ?
N423 C424 C426 C427 -16(2) . . . . ?
C424 C426 C427 N427 55.9(17) . . . . ?
C424 C426 C427 C428 -62.2(16) . . . . ?
C426 C427 N427 W42 -84.9(11) . . . . ?
C428 C427 N427 W42 35.9(12) . . . . ?
N427 C427 C428 O428 147.1(14) . . . . ?
C426 C427 C428 O428 -92.9(16) . . . . ?
N427 C427 C428 O429 -32.3(16) . . . . ?
C426 C427 C428 O429 87.7(14) . . . . ?
O428 C428 O429 W42 -165.6(12) . . . . ?
C427 C428 O429 W42 13.8(17) . . . . ?
C515 N511 C512 N513 0.2(19) . . . . ?
N511 C512 N513 C514 -1.1(18) . . . . ?
N511 C512 N513 W51 -178.3(10) . . . . ?
C512 N513 C514 C515 1.6(18) . . . . ?
W51 N513 C514 C515 178.5(11) . . . . ?
C512 N513 C514 C516 178.5(15) . . . . ?
W51 N513 C514 C516 -5(2) . . . . ?
N513 C514 C515 N511 -1.5(18) . . . . ?
C516 C514 C515 N511 -178.3(15) . . . . ?
C512 N511 C515 C514 0.9(19) . . . . ?
C515 C514 C516 C517 167.4(15) . . . . ?
N513 C514 C516 C517 -9(2) . . . . ?
C514 C516 C517 N517 54.4(16) . . . . ?
C514 C516 C517 C518 -64.0(15) . . . . ?
C516 C517 N517 W51 -85.5(11) . . . . ?
C518 C517 N517 W51 35.2(13) . . . . ?
N517 C517 C518 O518 145.2(14) . . . . ?
C516 C517 C518 O518 -95.1(16) . . . . ?
N517 C517 C518 O519 -28.6(16) . . . . ?
C516 C517 C518 O519 91.1(14) . . . . ?
O518 C518 O519 W51 -165.2(12) . . . . ?
C517 C518 O519 W51 8.4(17) . . . . ?
C525 N521 C522 N523 -0.1(17) . . . . ?
N521 C522 N523 C524 -0.5(17) . . . . ?
N521 C522 N523 W52 -167.7(9) . . . . ?
C522 N523 C524 C525 0.8(16) . . . . ?
W52 N523 C524 C525 166.6(10) . . . . ?
C522 N523 C524 C526 178.9(14) . . . . ?
W52 N523 C524 C526 -15(2) . . . . ?
N523 C524 C525 N521 -0.9(17) . . . . ?
C526 C524 C525 N521 -178.9(14) . . . . ?
C522 N521 C525 C524 0.6(17) . . . . ?
C525 C524 C526 C527 174.0(14) . . . . ?
N523 C524 C526 C527 -4(2) . . . . ?
C524 C526 C527 N527 55.8(16) . . . . ?
C524 C526 C527 C528 -63.1(16) . . . . ?
C526 C527 N527 W52 -88.0(10) . . . . ?
C528 C527 N527 W52 31.8(13) . . . . ?
N527 C527 C528 O528 163.2(14) . . . . ?
C526 C527 C528 O528 -77.2(18) . . . . ?
N527 C527 C528 O529 -16.6(17) . . . . ?
C526 C527 C528 O529 103.0(14) . . . . ?
O528 C528 O529 W52 171.9(12) . . . . ?
C527 C528 O529 W52 -8.3(17) . . . . ?
C615 N611 C612 N613 0.5(18) . . . . ?
N611 C612 N613 C614 -0.9(17) . . . . ?
N611 C612 N613 W61 179.4(9) . . . . ?
C612 N613 C614 C615 0.9(17) . . . . ?
W61 N613 C614 C615 -179.4(10) . . . . ?
C612 N613 C614 C616 -178.6(15) . . . . ?
W61 N613 C614 C616 1(2) . . . . ?
N613 C614 C615 N611 -0.6(17) . . . . ?
C616 C614 C615 N611 178.9(15) . . . . ?
C612 N611 C615 C614 0.1(17) . . . . ?
C615 C614 C616 C617 166.5(14) . . . . ?
N613 C614 C616 C617 -14(2) . . . . ?
C614 C616 C617 N617 56.1(17) . . . . ?
C614 C616 C617 C618 -62.3(16) . . . . ?
C616 C617 N617 W61 -84.5(11) . . . . ?
C618 C617 N617 W61 34.2(14) . . . . ?
N617 C617 C618 O618 158.7(17) . . . . ?
C616 C617 C618 O618 -82(2) . . . . ?
N617 C617 C618 O619 -25(2) . . . . ?
C616 C617 C618 O619 94.7(16) . . . . ?
O618 C618 O619 W61 -179.8(15) . . . . ?
C617 C618 O619 W61 4(2) . . . . ?
C625 N621 C622 N623 0.6(18) . . . . ?
N621 C622 N623 C624 -1.2(18) . . . . ?
N621 C622 N623 W62 177.6(10) . . . . ?
C622 N623 C624 C625 1.3(17) . . . . ?
W62 N623 C624 C625 -177.4(10) . . . . ?
C622 N623 C624 C626 -173.3(14) . . . . ?
W62 N623 C624 C626 8(2) . . . . ?
N623 C624 C625 N621 -0.9(17) . . . . ?
C626 C624 C625 N621 173.4(14) . . . . ?
C622 N621 C625 C624 0.2(18) . . . . ?
C625 C624 C626 C627 164.2(15) . . . . ?
N623 C624 C626 C627 -22(2) . . . . ?
C624 C626 C627 N627 61.4(15) . . . . ?
C624 C626 C627 C628 -56.3(14) . . . . ?
C626 C627 N627 W62 -84.5(10) . . . . ?
C628 C627 N627 W62 34.6(12) . . . . ?
N627 C627 C628 O628 158.4(14) . . . . ?
C626 C627 C628 O628 -82.9(17) . . . . ?
N627 C627 C628 O629 -24.4(16) . . . . ?
C626 C627 C628 O629 94.3(13) . . . . ?
O628 C628 O629 W62 179.6(11) . . . . ?
C627 C628 O629 W62 2.5(16) . . . . ?
