#------------------------------------------------------------------------------
#$Date: 2021-01-01 02:30:58 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135488.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_4135488
loop_
_publ_author_name
'McTernan, Charlie T.'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Selective Anion Binding Drives the Formation of AgI8L6 and AgI12L6
 Six-Stranded Helicates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11905
_journal_year                    2020
_chemical_formula_moiety
;
'C192 H144 Ag8 I2 N36, 6(C2 F6 N O4 S2), 1.4(C4 H10 O), 6.5(C2 H3 N)'
;
_chemical_formula_sum            'C223 H178.5 Ag8 F36 I2 N48.5 O25.5 S12'
_chemical_formula_weight         6131.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                80.5920(10)
_cell_angle_beta                 81.8190(10)
_cell_angle_gamma                79.0120(10)
_cell_formula_units_Z            2
_cell_length_a                   21.6420(3)
_cell_length_b                   24.0386(4)
_cell_length_c                   25.2054(4)
_cell_measurement_reflns_used    33259
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0021222029
_cell_measurement_theta_min      0.798405677124
_cell_volume                     12615.5(3)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.14.11-gcbedd378c-release'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.11-gcbedd378c-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.900-ga3de5862-dials-1.14 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            157389
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.503
_diffrn_reflns_theta_min         0.799
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.975301320063
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.075: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             6116
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3693
_refine_ls_number_reflns         50624
_refine_ls_number_restraints     7556
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1255P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25956
_reflns_number_total             50624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11905_si_002.cif
_cod_data_source_block           ctm426b_sq
_cod_original_formula_sum        'C223 H178.50 Ag8 F36 I2 N48.50 O25.50 S12'
_cod_database_code               4135488
_shelx_shelxl_version_number     2018/3
_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   0.928
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Ag1 Ag 0.55623(2) 0.24398(2) 0.80657(2) 0.06710(15) Uani 1 1 d . . . . .
Ag2 Ag 0.41713(2) 0.24344(2) 0.81134(2) 0.06862(16) Uani 1 1 d . . . . .
Ag3 Ag 0.53811(3) 0.33055(2) 0.88259(2) 0.07040(16) Uani 1 1 d . . . . .
Ag4 Ag 0.56111(2) 0.33057(2) 0.70804(2) 0.06339(15) Uani 1 1 d . . . . .
Ag5 Ag 0.04209(2) 0.82917(2) 0.73709(2) 0.06263(14) Uani 1 1 d . . . . .
Ag6 Ag 0.17978(2) 0.82663(2) 0.73558(2) 0.06267(14) Uani 1 1 d . . . . .
Ag7 Ag 0.03165(2) 0.74546(2) 0.83884(2) 0.06458(15) Uani 1 1 d . . . . .
Ag8 Ag 0.06239(2) 0.74167(2) 0.66270(2) 0.06175(14) Uani 1 1 d . . . . .
I1 I 0.46548(2) 0.34811(2) 0.79307(2) 0.06382(13) Uani 1 1 d . . . . .
I2 I 0.13014(2) 0.72483(2) 0.75332(2) 0.06271(13) Uani 1 1 d . . . . .
N1 N 0.5559(3) 0.1749(2) 0.7485(2) 0.0683(14) Uani 1 1 d . U . . .
N2 N 0.4530(3) 0.2105(2) 0.7264(2) 0.0633(13) Uani 1 1 d . U . . .
N3 N 0.3357(3) 0.2747(2) 0.7509(2) 0.0662(14) Uani 1 1 d . U . . .
N4 N -0.0335(2) 0.5723(3) 0.8445(3) 0.0732(16) Uani 1 1 d . U . . .
N5 N -0.0645(2) 0.7192(3) 0.8534(2) 0.0620(13) Uani 1 1 d . U . . .
N6 N -0.0923(3) 0.8128(3) 0.8687(2) 0.0735(15) Uani 1 1 d . U . . .
N7 N 0.6667(3) 0.2521(2) 0.7923(2) 0.0664(14) Uani 1 1 d . U . . .
N8 N 0.6566(2) 0.3404(3) 0.7375(2) 0.0671(14) Uani 1 1 d . U . . .
N9 N 0.5839(3) 0.4267(2) 0.6734(2) 0.0630(13) Uani 1 1 d . U . . .
N10 N 0.2403(2) 0.7240(2) 0.5316(2) 0.0663(14) Uani 1 1 d . U . . .
N11 N 0.0823(2) 0.7839(2) 0.5769(2) 0.0612(13) Uani 1 1 d . U . . .
N12 N -0.0218(3) 0.8234(3) 0.5960(2) 0.0688(15) Uani 1 1 d . U . . .
N13 N 0.5483(3) 0.1837(3) 0.8931(2) 0.0735(16) Uani 1 1 d . U . . .
N14 N 0.4931(3) 0.2572(2) 0.9382(2) 0.0661(14) Uani 1 1 d . U . . .
N15 N 0.4551(3) 0.3721(3) 0.9448(2) 0.0652(14) Uani 1 1 d . U . . .
N16 N 0.2746(3) 0.7876(3) 0.8922(3) 0.0723(15) Uani 1 1 d . U . . .
N17 N 0.1933(3) 0.8843(3) 0.7944(2) 0.0710(15) Uani 1 1 d . U . . .
N18 N 0.1462(3) 0.9525(3) 0.7307(3) 0.0854(18) Uani 1 1 d . U . . .
N19 N 0.0258(3) 0.8897(3) 0.8079(2) 0.0710(15) Uani 1 1 d . U . . .
N20 N 0.0645(2) 0.8191(3) 0.8736(2) 0.0653(14) Uani 1 1 d . U . . .
N21 N 0.0950(3) 0.7031(3) 0.9124(2) 0.0683(14) Uani 1 1 d . U . . .
N22 N 0.2710(3) 0.2877(3) 0.9643(3) 0.0768(16) Uani 1 1 d . U . . .
N23 N 0.3805(3) 0.1921(3) 0.8904(3) 0.0756(16) Uani 1 1 d . U . . .
N24 N 0.4420(3) 0.1216(3) 0.8444(3) 0.0839(18) Uani 1 1 d . U . . .
N25 N -0.0641(2) 0.8191(2) 0.7300(2) 0.0599(13) Uani 1 1 d . U . . .
N26 N -0.0389(2) 0.7273(2) 0.7052(2) 0.0611(13) Uani 1 1 d . U . . .
N27 N 0.0501(2) 0.6431(2) 0.6630(2) 0.0655(14) Uani 1 1 d . U . . .
N28 N 0.4280(3) 0.3544(2) 0.5754(2) 0.0669(15) Uani 1 1 d . U . . .
N29 N 0.5654(2) 0.2862(2) 0.6347(2) 0.0618(13) Uani 1 1 d . U . . .
N30 N 0.6618(3) 0.2440(2) 0.6635(2) 0.0690(15) Uani 1 1 d . U . . .
N31 N 0.0644(3) 0.8948(2) 0.6576(2) 0.0653(14) Uani 1 1 d . U . . .
N32 N 0.1716(2) 0.8598(2) 0.6438(2) 0.0606(13) Uani 1 1 d . U . . .
N33 N 0.2803(2) 0.7965(2) 0.6832(2) 0.0648(14) Uani 1 1 d . U . . .
N34 N 0.6205(3) 0.4936(3) 0.8263(2) 0.0714(15) Uani 1 1 d . U . . .
N35 N 0.6367(3) 0.3492(3) 0.8805(2) 0.0689(14) Uani 1 1 d . U . . .
N36 N 0.6487(3) 0.2610(3) 0.9312(3) 0.0814(17) Uani 1 1 d . U . . .
C1 C 0.6101(3) 0.1406(3) 0.7382(3) 0.0683(17) Uani 1 1 d . U . . .
H1 H 0.642018 0.138953 0.760958 0.082 Uiso 1 1 calc R U . . .
C2 C 0.6251(3) 0.1058(3) 0.6959(3) 0.0733(19) Uani 1 1 d . U . . .
H2 H 0.664488 0.080663 0.691954 0.088 Uiso 1 1 calc R U . . .
C3 C 0.5814(4) 0.1098(3) 0.6615(3) 0.0746(19) Uani 1 1 d . U . . .
H3 H 0.589988 0.088218 0.632146 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5229(3) 0.1464(3) 0.6699(3) 0.0683(17) Uani 1 1 d . U . . .
C5 C 0.5097(3) 0.1759(3) 0.7150(3) 0.0613(15) Uani 1 1 d . U . . .
C6 C 0.4745(4) 0.1539(3) 0.6355(3) 0.0752(19) Uani 1 1 d . U . . .
H6 H 0.481217 0.135443 0.604077 0.090 Uiso 1 1 calc R U . . .
C7 C 0.4183(4) 0.1881(3) 0.6484(3) 0.077(2) Uani 1 1 d . U . . .
H7 H 0.385112 0.192883 0.626166 0.092 Uiso 1 1 calc R U . . .
C8 C 0.4089(3) 0.2162(3) 0.6937(3) 0.0657(16) Uani 1 1 d . U . . .
C9 C 0.3485(3) 0.2541(3) 0.7072(3) 0.0679(17) Uani 1 1 d . U . . .
H9 H 0.318223 0.263202 0.681855 0.081 Uiso 1 1 calc R U . . .
C10 C 0.2777(3) 0.3144(3) 0.7618(3) 0.0666(16) Uani 1 1 d . U . . .
C11 C 0.2246(3) 0.3191(3) 0.7358(3) 0.0744(19) Uani 1 1 d . U . . .
H11 H 0.223859 0.294727 0.709889 0.089 Uiso 1 1 calc R U . . .
C12 C 0.1714(3) 0.3606(3) 0.7485(3) 0.0769(19) Uani 1 1 d . U . . .
C13 C 0.1725(3) 0.3956(3) 0.7869(3) 0.0663(16) Uani 1 1 d . U . . .
C14 C 0.2254(4) 0.3890(4) 0.8120(4) 0.083(2) Uani 1 1 d . U . . .
H14 H 0.226202 0.413074 0.838139 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2779(3) 0.3487(3) 0.8010(3) 0.077(2) Uani 1 1 d . U . . .
H15 H 0.313896 0.344442 0.819871 0.092 Uiso 1 1 calc R U . . .
C16 C 0.1135(4) 0.3648(5) 0.7208(5) 0.123(4) Uani 1 1 d . U . . .
H16A H 0.102197 0.403873 0.702315 0.184 Uiso 1 1 calc R U . . .
H16B H 0.078311 0.355340 0.747673 0.184 Uiso 1 1 calc R U . . .
H16C H 0.122163 0.337929 0.694206 0.184 Uiso 1 1 calc R U . . .
C17 C 0.1169(3) 0.4418(3) 0.8006(3) 0.0681(17) Uani 1 1 d . U . . .
C18 C 0.0703(3) 0.4299(3) 0.8438(3) 0.0755(19) Uani 1 1 d . U . . .
C19 C 0.0218(4) 0.4747(3) 0.8556(3) 0.078(2) Uani 1 1 d . U . . .
H19 H -0.011022 0.467028 0.883699 0.094 Uiso 1 1 calc R U . . .
C20 C 0.0190(3) 0.5300(3) 0.8283(3) 0.0700(18) Uani 1 1 d . U . . .
C21 C 0.0653(3) 0.5409(4) 0.7848(3) 0.0744(19) Uani 1 1 d . U . . .
H21 H 0.063683 0.577914 0.764221 0.089 Uiso 1 1 calc R U . . .
C22 C 0.1132(3) 0.4964(3) 0.7726(3) 0.0747(19) Uani 1 1 d . U . . .
H22 H 0.145158 0.503814 0.743668 0.090 Uiso 1 1 calc R U . . .
C23 C 0.0739(4) 0.3713(4) 0.8761(4) 0.098(3) Uani 1 1 d . U . . .
H23A H 0.083014 0.342412 0.851522 0.148 Uiso 1 1 calc R U . . .
H23B H 0.033316 0.368328 0.898339 0.148 Uiso 1 1 calc R U . . .
H23C H 0.107654 0.364991 0.899662 0.148 Uiso 1 1 calc R U . . .
C24 C -0.0262(3) 0.6234(3) 0.8383(3) 0.0673(17) Uani 1 1 d . U . . .
H24 H 0.013757 0.633135 0.823253 0.081 Uiso 1 1 calc R U . . .
C25 C -0.0792(3) 0.6691(3) 0.8539(3) 0.0640(16) Uani 1 1 d . U . . .
C26 C -0.1417(3) 0.6564(4) 0.8688(3) 0.078(2) Uani 1 1 d . U . . .
H26 H -0.149881 0.618938 0.869108 0.094 Uiso 1 1 calc R U . . .
C27 C -0.1901(3) 0.7000(4) 0.8829(3) 0.078(2) Uani 1 1 d . U . . .
H27 H -0.232471 0.693526 0.892282 0.094 Uiso 1 1 calc R U . . .
C28 C -0.1745(3) 0.7545(3) 0.8827(3) 0.0725(18) Uani 1 1 d . U . . .
C29 C -0.1116(3) 0.7629(3) 0.8691(3) 0.0662(16) Uani 1 1 d . U . . .
C30 C -0.2210(4) 0.8032(4) 0.8962(3) 0.083(2) Uani 1 1 d . U . . .
H30 H -0.264500 0.800243 0.905196 0.099 Uiso 1 1 calc R U . . .
C31 C -0.2014(4) 0.8519(4) 0.8956(3) 0.085(2) Uani 1 1 d . U . . .
H31 H -0.231224 0.884518 0.904265 0.102 Uiso 1 1 calc R U . . .
C32 C -0.1359(4) 0.8565(4) 0.8822(3) 0.084(2) Uani 1 1 d . U . . .
H32 H -0.123208 0.892074 0.882992 0.101 Uiso 1 1 calc R U . . .
C41 C 0.7029(3) 0.2079(3) 0.8164(3) 0.0699(18) Uani 1 1 d . U . . .
H41 H 0.683283 0.177512 0.836112 0.084 Uiso 1 1 calc R U . . .
C42 C 0.7699(3) 0.2025(3) 0.8148(3) 0.0761(19) Uani 1 1 d . U . . .
H42 H 0.794068 0.169165 0.832318 0.091 Uiso 1 1 calc R U . . .
C43 C 0.7984(3) 0.2465(3) 0.7875(3) 0.078(2) Uani 1 1 d . U . . .
H43 H 0.842939 0.244198 0.785665 0.093 Uiso 1 1 calc R U . . .
C44 C 0.7609(3) 0.2955(3) 0.7621(3) 0.0700(17) Uani 1 1 d . U . . .
C45 C 0.6944(3) 0.2960(3) 0.7632(3) 0.0628(15) Uani 1 1 d . U . . .
C46 C 0.7857(4) 0.3436(4) 0.7334(4) 0.083(2) Uani 1 1 d . U . . .
H46 H 0.829619 0.344869 0.731217 0.100 Uiso 1 1 calc R U . . .
C47 C 0.7457(4) 0.3882(4) 0.7091(4) 0.084(2) Uani 1 1 d . U . . .
H47 H 0.761224 0.421205 0.690211 0.101 Uiso 1 1 calc R U . . .
C48 C 0.6809(3) 0.3845(3) 0.7121(3) 0.0650(16) Uani 1 1 d . U . . .
C49 C 0.6387(3) 0.4315(3) 0.6830(3) 0.0699(18) Uani 1 1 d . U . . .
H49 H 0.653042 0.466855 0.670760 0.084 Uiso 1 1 calc R U . . .
C50 C 0.5417(3) 0.4721(3) 0.6481(3) 0.0585(15) Uani 1 1 d . U . . .
C51 C 0.5578(3) 0.5236(3) 0.6206(2) 0.0576(15) Uani 1 1 d . U . . .
H51 H 0.600809 0.528663 0.616036 0.069 Uiso 1 1 calc R U . . .
C52 C 0.5120(3) 0.5680(3) 0.5997(3) 0.0595(15) Uani 1 1 d . U . . .
C53 C 0.4489(3) 0.5592(3) 0.6051(2) 0.0558(14) Uani 1 1 d . U . . .
C54 C 0.4338(3) 0.5077(3) 0.6321(3) 0.0654(16) Uani 1 1 d . U . . .
H54 H 0.391099 0.501814 0.635866 0.079 Uiso 1 1 calc R U . . .
C55 C 0.4786(3) 0.4649(3) 0.6536(3) 0.0650(16) Uani 1 1 d . U . . .
H55 H 0.466565 0.430306 0.672348 0.078 Uiso 1 1 calc R U . . .
C56 C 0.5310(3) 0.6239(3) 0.5719(3) 0.0709(18) Uani 1 1 d . U . . .
H56A H 0.534085 0.625073 0.532570 0.106 Uiso 1 1 calc R U . . .
H56B H 0.572100 0.626994 0.582069 0.106 Uiso 1 1 calc R U . . .
H56C H 0.499003 0.655871 0.583032 0.106 Uiso 1 1 calc R U . . .
C57 C 0.3961(3) 0.6052(3) 0.5843(3) 0.0599(15) Uani 1 1 d . U . . .
C58 C 0.3835(3) 0.6125(3) 0.5306(3) 0.0577(15) Uani 1 1 d . U . . .
C59 C 0.3314(3) 0.6531(3) 0.5160(3) 0.0651(17) Uani 1 1 d . U . . .
H59 H 0.322502 0.659171 0.479464 0.078 Uiso 1 1 calc R U . . .
C60 C 0.2925(3) 0.6847(3) 0.5522(3) 0.0612(15) Uani 1 1 d . U . . .
C61 C 0.3059(3) 0.6780(3) 0.6051(3) 0.0642(16) Uani 1 1 d . U . . .
H61 H 0.280027 0.700398 0.630262 0.077 Uiso 1 1 calc R U . . .
C62 C 0.3576(3) 0.6381(3) 0.6208(3) 0.0639(16) Uani 1 1 d . U . . .
H62 H 0.366923 0.633092 0.657191 0.077 Uiso 1 1 calc R U . . .
C63 C 0.4236(3) 0.5770(3) 0.4900(3) 0.0664(18) Uani 1 1 d . U . . .
H63A H 0.407159 0.588081 0.454878 0.100 Uiso 1 1 calc R U . . .
H63B H 0.422355 0.536407 0.502500 0.100 Uiso 1 1 calc R U . . .
H63C H 0.467485 0.583542 0.486417 0.100 Uiso 1 1 calc R U . . .
C64 C 0.1904(3) 0.7369(3) 0.5635(3) 0.0665(17) Uani 1 1 d . U . . .
H64 H 0.188790 0.721719 0.600778 0.080 Uiso 1 1 calc R U . . .
C65 C 0.1344(3) 0.7760(3) 0.5423(3) 0.0706(19) Uani 1 1 d . U . . .
C66 C 0.1378(4) 0.8004(4) 0.4875(3) 0.100(3) Uani 1 1 d . U . . .
H66 H 0.176045 0.793119 0.464130 0.120 Uiso 1 1 calc R U . . .
C67 C 0.0852(4) 0.8348(5) 0.4682(3) 0.108(3) Uani 1 1 d . U . . .
H67 H 0.086917 0.852265 0.431551 0.130 Uiso 1 1 calc R U . . .
C68 C 0.0277(3) 0.8440(4) 0.5040(3) 0.081(2) Uani 1 1 d . U . . .
C69 C 0.0290(3) 0.8175(3) 0.5582(3) 0.0639(16) Uani 1 1 d . U . . .
C70 C -0.0297(4) 0.8769(4) 0.4889(4) 0.097(3) Uani 1 1 d . U . . .
H70 H -0.032951 0.894436 0.452615 0.117 Uiso 1 1 calc R U . . .
C71 C -0.0805(4) 0.8831(4) 0.5271(4) 0.093(3) Uani 1 1 d . U . . .
H71 H -0.119327 0.906216 0.518042 0.112 Uiso 1 1 calc R U . . .
C72 C -0.0753(3) 0.8545(3) 0.5811(3) 0.078(2) Uani 1 1 d . U . . .
H72 H -0.111643 0.858122 0.607142 0.093 Uiso 1 1 calc R U . . .
C81 C 0.5700(4) 0.1302(3) 0.8921(3) 0.085(2) Uani 1 1 d . U . . .
H81 H 0.593940 0.119128 0.859721 0.102 Uiso 1 1 calc R U . . .
C82 C 0.5605(5) 0.0871(4) 0.9355(4) 0.095(3) Uani 1 1 d . U . . .
H82 H 0.578613 0.048200 0.933173 0.114 Uiso 1 1 calc R U . . .
C83 C 0.5248(4) 0.1026(4) 0.9810(4) 0.093(3) Uani 1 1 d . U . . .
H83 H 0.516711 0.074543 1.011162 0.112 Uiso 1 1 calc R U . . .
C84 C 0.5000(4) 0.1598(3) 0.9834(3) 0.078(2) Uani 1 1 d . U . . .
C85 C 0.5143(4) 0.1996(3) 0.9393(3) 0.0728(18) Uani 1 1 d . U . . .
C86 C 0.4633(5) 0.1796(4) 1.0289(4) 0.096(3) Uani 1 1 d . U . . .
H86 H 0.454372 0.153587 1.060571 0.115 Uiso 1 1 calc R U . . .
C87 C 0.4399(4) 0.2377(4) 1.0275(3) 0.084(2) Uani 1 1 d . U . . .
H87 H 0.413074 0.251476 1.057518 0.100 Uiso 1 1 calc R U . . .
C88 C 0.4561(3) 0.2758(3) 0.9818(3) 0.0659(16) Uani 1 1 d . U . . .
C89 C 0.4333(3) 0.3361(3) 0.9805(3) 0.0618(15) Uani 1 1 d . U . . .
H89 H 0.400700 0.348981 1.007411 0.074 Uiso 1 1 calc R U . . .
C90 C 0.4301(3) 0.4331(3) 0.9435(3) 0.0640(16) Uani 1 1 d . U . . .
C91 C 0.3996(3) 0.4570(3) 0.9883(3) 0.0733(19) Uani 1 1 d . U . . .
H91 H 0.396055 0.433866 1.022577 0.088 Uiso 1 1 calc R U . . .
C92 C 0.3740(3) 0.5148(3) 0.9835(3) 0.0683(17) Uani 1 1 d . U . . .
C93 C 0.3793(3) 0.5493(3) 0.9340(3) 0.0627(15) Uani 1 1 d . U . . .
C94 C 0.4124(3) 0.5244(3) 0.8891(3) 0.0701(18) Uani 1 1 d . U . . .
H94 H 0.418012 0.547491 0.854942 0.084 Uiso 1 1 calc R U . . .
C95 C 0.4370(3) 0.4659(3) 0.8944(3) 0.0684(17) Uani 1 1 d . U . . .
H95 H 0.458536 0.449115 0.863832 0.082 Uiso 1 1 calc R U . . .
C96 C 0.3389(5) 0.5410(4) 1.0341(4) 0.102(3) Uani 1 1 d . U . . .
H96A H 0.365861 0.563411 1.046596 0.154 Uiso 1 1 calc R U . . .
H96B H 0.329170 0.510153 1.062893 0.154 Uiso 1 1 calc R U . . .
H96C H 0.299410 0.565831 1.024664 0.154 Uiso 1 1 calc R U . . .
C97 C 0.3509(3) 0.6121(3) 0.9253(3) 0.0626(15) Uani 1 1 d . U . . .
C98 C 0.3798(3) 0.6544(3) 0.9383(3) 0.0681(17) Uani 1 1 d . U . . .
C99 C 0.3517(3) 0.7111(3) 0.9277(3) 0.0689(17) Uani 1 1 d . U . . .
H99 H 0.370933 0.740047 0.937088 0.083 Uiso 1 1 calc R U . . .
C100 C 0.2967(3) 0.7263(3) 0.9040(3) 0.0678(17) Uani 1 1 d . U . . .
C101 C 0.2665(3) 0.6857(3) 0.8917(3) 0.0646(16) Uani 1 1 d . U . . .
H101 H 0.227793 0.696604 0.876119 0.077 Uiso 1 1 calc R U . . .
C102 C 0.2935(3) 0.6277(3) 0.9025(3) 0.0658(17) Uani 1 1 d . U . . .
H102 H 0.273007 0.599051 0.894304 0.079 Uiso 1 1 calc R U . . .
C103 C 0.4412(4) 0.6377(4) 0.9642(4) 0.090(2) Uani 1 1 d . U . . .
H10A H 0.467048 0.604391 0.949471 0.134 Uiso 1 1 calc R U . . .
H10B H 0.431509 0.628214 1.003471 0.134 Uiso 1 1 calc R U . . .
H10C H 0.464554 0.669804 0.956417 0.134 Uiso 1 1 calc R U . . .
C104 C 0.2443(3) 0.8068(3) 0.8518(3) 0.0694(17) Uani 1 1 d . U . . .
H104 H 0.235503 0.780893 0.830229 0.083 Uiso 1 1 calc R U . . .
C105 C 0.2223(3) 0.8689(3) 0.8376(3) 0.0703(17) Uani 1 1 d . U . . .
C106 C 0.2334(4) 0.9092(3) 0.8677(3) 0.083(2) Uani 1 1 d . U . . .
H106 H 0.253845 0.896445 0.899549 0.099 Uiso 1 1 calc R U . . .
C107 C 0.2153(5) 0.9667(4) 0.8522(4) 0.101(3) Uani 1 1 d . U . . .
H107 H 0.223399 0.994290 0.872261 0.122 Uiso 1 1 calc R U . . .
C108 C 0.1844(4) 0.9831(4) 0.8054(4) 0.090(2) Uani 1 1 d . U . . .
C109 C 0.1751(4) 0.9416(3) 0.7758(3) 0.0757(18) Uani 1 1 d . U . . .
C110 C 0.1629(5) 1.0424(4) 0.7838(5) 0.108(3) Uani 1 1 d . U . . .
H110 H 0.169547 1.073090 0.800457 0.129 Uiso 1 1 calc R U . . .
C111 C 0.1328(5) 1.0518(4) 0.7386(5) 0.109(3) Uani 1 1 d . U . . .
H111 H 0.116374 1.089924 0.724216 0.131 Uiso 1 1 calc R U . . .
C112 C 0.1258(5) 1.0079(4) 0.7135(4) 0.096(2) Uani 1 1 d . U . . .
H112 H 0.104940 1.017058 0.681695 0.115 Uiso 1 1 calc R U . . .
C121 C 0.0063(4) 0.9453(3) 0.7911(3) 0.082(2) Uani 1 1 d . U . . .
H121 H -0.010649 0.955708 0.757418 0.098 Uiso 1 1 calc R U . . .
C122 C 0.0096(5) 0.9883(4) 0.8202(4) 0.101(3) Uani 1 1 d . U . . .
H122 H -0.007645 1.026766 0.807687 0.121 Uiso 1 1 calc R U . . .
C123 C 0.0370(5) 0.9761(4) 0.8660(4) 0.113(3) Uani 1 1 d . U . . .
H123 H 0.043829 1.005580 0.884299 0.135 Uiso 1 1 calc R U . . .
C124 C 0.0561(4) 0.9162(4) 0.8869(4) 0.086(2) Uani 1 1 d . U . . .
C125 C 0.0485(3) 0.8764(3) 0.8562(3) 0.0697(17) Uani 1 1 d . U . . .
C126 C 0.0825(5) 0.8991(4) 0.9346(4) 0.103(3) Uani 1 1 d . U . . .
H126 H 0.088502 0.926733 0.955542 0.124 Uiso 1 1 calc R U . . .
C127 C 0.1003(4) 0.8418(4) 0.9517(4) 0.096(3) Uani 1 1 d . U . . .
H127 H 0.119441 0.828798 0.984149 0.115 Uiso 1 1 calc R U . . .
C128 C 0.0892(3) 0.8034(3) 0.9196(3) 0.0703(17) Uani 1 1 d . U . . .
C129 C 0.1080(3) 0.7405(3) 0.9369(3) 0.0737(18) Uani 1 1 d . U . . .
H129 H 0.130727 0.728263 0.967532 0.088 Uiso 1 1 calc R U . . .
C130 C 0.1161(3) 0.6428(3) 0.9275(3) 0.0696(17) Uani 1 1 d . U . . .
C131 C 0.1248(4) 0.6177(4) 0.9805(3) 0.081(2) Uani 1 1 d . U . . .
H131 H 0.115110 0.640685 1.008828 0.098 Uiso 1 1 calc R U . . .
C132 C 0.1476(4) 0.5589(4) 0.9922(3) 0.083(2) Uani 1 1 d . U . . .
C133 C 0.1617(3) 0.5268(3) 0.9503(3) 0.0724(18) Uani 1 1 d . U . . .
C134 C 0.1520(3) 0.5511(3) 0.8980(3) 0.0720(18) Uani 1 1 d . U . . .
H134 H 0.161156 0.527950 0.869822 0.086 Uiso 1 1 calc R U . . .
C135 C 0.1287(3) 0.6098(3) 0.8861(3) 0.0694(17) Uani 1 1 d . U . . .
H135 H 0.121669 0.626544 0.850157 0.083 Uiso 1 1 calc R U . . .
C136 C 0.1563(5) 0.5344(4) 1.0506(4) 0.102(3) Uani 1 1 d . U . . .
H13A H 0.196496 0.507545 1.051823 0.153 Uiso 1 1 calc R U . . .
H13B H 0.121267 0.514271 1.066447 0.153 Uiso 1 1 calc R U . . .
H13C H 0.156889 0.565516 1.071126 0.153 Uiso 1 1 calc R U . . .
C137 C 0.1898(4) 0.4629(3) 0.9579(3) 0.0733(18) Uani 1 1 d . U . . .
C138 C 0.1552(4) 0.4201(4) 0.9814(3) 0.0787(19) Uani 1 1 d . U . . .
C139 C 0.1856(4) 0.3641(4) 0.9836(3) 0.081(2) Uani 1 1 d . U . . .
H139 H 0.162740 0.334853 1.001052 0.097 Uiso 1 1 calc R U . . .
C140 C 0.2476(4) 0.3481(3) 0.9617(3) 0.0743(18) Uani 1 1 d . U . . .
C141 C 0.2830(3) 0.3897(3) 0.9403(3) 0.0726(18) Uani 1 1 d . U . . .
H141 H 0.326274 0.379501 0.926764 0.087 Uiso 1 1 calc R U . . .
C142 C 0.2544(4) 0.4481(3) 0.9387(3) 0.0762(19) Uani 1 1 d . U . . .
H142 H 0.278758 0.477240 0.924559 0.091 Uiso 1 1 calc R U . . .
C143 C 0.0867(4) 0.4331(4) 1.0027(4) 0.098(3) Uani 1 1 d . U . . .
H14A H 0.065283 0.465096 0.978821 0.147 Uiso 1 1 calc R U . . .
H14B H 0.082837 0.443517 1.039203 0.147 Uiso 1 1 calc R U . . .
H14C H 0.067053 0.399326 1.004074 0.147 Uiso 1 1 calc R U . . .
C144 C 0.3162(3) 0.2694(3) 0.9306(3) 0.0718(18) Uani 1 1 d . U . . .
H144 H 0.336103 0.295581 0.904508 0.086 Uiso 1 1 calc R U . . .
C145 C 0.3375(3) 0.2082(3) 0.9316(3) 0.0732(18) Uani 1 1 d . U . . .
C146 C 0.3140(4) 0.1665(4) 0.9728(3) 0.090(2) Uani 1 1 d . U . . .
H146 H 0.283724 0.179126 1.001453 0.108 Uiso 1 1 calc R U . . .
C147 C 0.3332(4) 0.1105(4) 0.9723(4) 0.093(3) Uani 1 1 d . U . . .
H147 H 0.317591 0.083485 1.000308 0.111 Uiso 1 1 calc R U . . .
C148 C 0.3780(4) 0.0922(4) 0.9285(4) 0.088(2) Uani 1 1 d . U . . .
C149 C 0.4007(4) 0.1344(4) 0.8877(3) 0.081(2) Uani 1 1 d . U . . .
C150 C 0.3995(4) 0.0351(4) 0.9197(4) 0.101(3) Uani 1 1 d . U . . .
H150 H 0.385386 0.004880 0.944959 0.121 Uiso 1 1 calc R U . . .
C151 C 0.4399(5) 0.0230(4) 0.8756(5) 0.110(3) Uani 1 1 d . U . . .
H151 H 0.453629 -0.015518 0.869044 0.132 Uiso 1 1 calc R U . . .
C152 C 0.4617(4) 0.0687(4) 0.8393(4) 0.105(3) Uani 1 1 d . U . . .
H152 H 0.492482 0.059659 0.809677 0.126 Uiso 1 1 calc R U . . .
C161 C -0.1074(3) 0.8616(3) 0.7451(3) 0.0690(18) Uani 1 1 d . U . . .
H161 H -0.094086 0.895732 0.749801 0.083 Uiso 1 1 calc R U . . .
C162 C -0.1730(3) 0.8589(4) 0.7545(3) 0.0753(19) Uani 1 1 d . U . . .
H162 H -0.202684 0.891020 0.764771 0.090 Uiso 1 1 calc R U . . .
C163 C -0.1925(3) 0.8124(4) 0.7491(4) 0.083(2) Uani 1 1 d . U . . .
H163 H -0.236498 0.810799 0.755014 0.099 Uiso 1 1 calc R U . . .
C164 C -0.1486(3) 0.7640(4) 0.7346(3) 0.0742(18) Uani 1 1 d . U . . .
C165 C -0.0843(3) 0.7704(3) 0.7233(3) 0.0635(16) Uani 1 1 d . U . . .
C166 C -0.1646(3) 0.7121(4) 0.7286(4) 0.094(3) Uani 1 1 d . U . . .
H166 H -0.207479 0.706562 0.736445 0.113 Uiso 1 1 calc R U . . .
C167 C -0.1184(3) 0.6689(4) 0.7115(4) 0.084(2) Uani 1 1 d . U . . .
H167 H -0.128624 0.633021 0.707959 0.101 Uiso 1 1 calc R U . . .
C168 C -0.0563(3) 0.6789(3) 0.6995(3) 0.0668(17) Uani 1 1 d . U . . .
C169 C -0.0055(3) 0.6337(3) 0.6808(3) 0.0708(18) Uani 1 1 d . U . . .
H169 H -0.014609 0.596365 0.682179 0.085 Uiso 1 1 calc R U . . .
C170 C 0.0989(3) 0.5998(3) 0.6469(3) 0.0622(16) Uani 1 1 d . U . . .
C171 C 0.0906(3) 0.5534(3) 0.6247(3) 0.078(2) Uani 1 1 d . U . . .
H171 H 0.049151 0.550335 0.618539 0.093 Uiso 1 1 calc R U . . .
C172 C 0.1427(3) 0.5096(3) 0.6107(4) 0.079(2) Uani 1 1 d . U . . .
C173 C 0.2031(3) 0.5172(3) 0.6183(3) 0.0673(17) Uani 1 1 d . U . . .
C174 C 0.2107(3) 0.5634(3) 0.6407(3) 0.0675(17) Uani 1 1 d . U . . .
H174 H 0.251937 0.566255 0.647593 0.081 Uiso 1 1 calc R U . . .
C175 C 0.1603(3) 0.6063(3) 0.6537(3) 0.0648(17) Uani 1 1 d . U . . .
H175 H 0.167327 0.639246 0.666753 0.078 Uiso 1 1 calc R U . . .
C176 C 0.1320(4) 0.4594(4) 0.5875(5) 0.106(3) Uani 1 1 d . U . . .
H17A H 0.143687 0.465010 0.548242 0.159 Uiso 1 1 calc R U . . .
H17B H 0.087145 0.455741 0.595355 0.159 Uiso 1 1 calc R U . . .
H17C H 0.158021 0.424573 0.603727 0.159 Uiso 1 1 calc R U . . .
C177 C 0.2608(3) 0.4725(3) 0.6059(3) 0.0679(17) Uani 1 1 d . U . . .
C178 C 0.2920(3) 0.4725(3) 0.5530(3) 0.0703(18) Uani 1 1 d . U . . .
C179 C 0.3471(3) 0.4312(3) 0.5459(3) 0.0732(19) Uani 1 1 d . U . . .
H179 H 0.368780 0.429338 0.510520 0.088 Uiso 1 1 calc R U . . .
C180 C 0.3706(3) 0.3932(3) 0.5887(3) 0.0676(17) Uani 1 1 d . U . . .
C181 C 0.3395(3) 0.3946(3) 0.6399(3) 0.0684(18) Uani 1 1 d . U . . .
H181 H 0.355013 0.368446 0.669526 0.082 Uiso 1 1 calc R U . . .
C182 C 0.2850(3) 0.4346(3) 0.6478(3) 0.0692(17) Uani 1 1 d . U . . .
H182 H 0.263722 0.435898 0.683411 0.083 Uiso 1 1 calc R U . . .
C183 C 0.2694(4) 0.5142(4) 0.5068(3) 0.090(2) Uani 1 1 d . U . . .
H18A H 0.300445 0.510052 0.474718 0.135 Uiso 1 1 calc R U . . .
H18B H 0.264261 0.553102 0.515692 0.135 Uiso 1 1 calc R U . . .
H18C H 0.228657 0.506899 0.499406 0.135 Uiso 1 1 calc R U . . .
C184 C 0.4644(3) 0.3346(3) 0.6121(3) 0.0668(17) Uani 1 1 d . U . . .
H184 H 0.453186 0.344459 0.647590 0.080 Uiso 1 1 calc R U . . .
C185 C 0.5253(3) 0.2956(3) 0.5983(3) 0.0641(16) Uani 1 1 d . U . . .
C186 C 0.5371(3) 0.2701(3) 0.5502(3) 0.0723(19) Uani 1 1 d . U . . .
H186 H 0.505792 0.276399 0.525985 0.087 Uiso 1 1 calc R U . . .
C187 C 0.5945(4) 0.2363(3) 0.5391(3) 0.077(2) Uani 1 1 d . U . . .
H187 H 0.604831 0.221336 0.505746 0.093 Uiso 1 1 calc R U . . .
C188 C 0.6384(3) 0.2239(3) 0.5781(3) 0.0680(17) Uani 1 1 d . U . . .
C189 C 0.6228(3) 0.2500(3) 0.6255(3) 0.0650(16) Uani 1 1 d . U . . .
C190 C 0.6962(3) 0.1863(3) 0.5721(3) 0.0743(19) Uani 1 1 d . U . . .
H190 H 0.708229 0.166782 0.541364 0.089 Uiso 1 1 calc R U . . .
C191 C 0.7343(3) 0.1789(3) 0.6121(3) 0.0766(19) Uani 1 1 d . U . . .
H191 H 0.773519 0.153266 0.609649 0.092 Uiso 1 1 calc R U . . .
C192 C 0.7165(3) 0.2086(3) 0.6569(3) 0.0704(18) Uani 1 1 d . U . . .
H192 H 0.744788 0.203197 0.683578 0.084 Uiso 1 1 calc R U . . .
C201 C 0.0147(4) 0.9295(3) 0.6384(3) 0.075(2) Uani 1 1 d . U . . .
H201 H -0.024710 0.929831 0.660537 0.090 Uiso 1 1 calc R U . . .
C202 C 0.0144(3) 0.9654(3) 0.5891(3) 0.077(2) Uani 1 1 d . U . . .
H202 H -0.023444 0.989369 0.578685 0.093 Uiso 1 1 calc R U . . .
C203 C 0.0692(4) 0.9650(4) 0.5568(3) 0.082(2) Uani 1 1 d . U . . .
H203 H 0.070808 0.989348 0.523056 0.098 Uiso 1 1 calc R U . . .
C204 C 0.1252(3) 0.9280(3) 0.5729(3) 0.0708(18) Uani 1 1 d . U . . .
C205 C 0.1211(3) 0.8954(3) 0.6234(3) 0.0607(15) Uani 1 1 d . U . . .
C206 C 0.1851(4) 0.9250(4) 0.5406(3) 0.083(2) Uani 1 1 d . U . . .
H206 H 0.189224 0.946850 0.505701 0.100 Uiso 1 1 calc R U . . .
C207 C 0.2355(4) 0.8909(3) 0.5605(3) 0.0742(19) Uani 1 1 d . U . . .
H207 H 0.275891 0.888574 0.539722 0.089 Uiso 1 1 calc R U . . .
C208 C 0.2284(3) 0.8581(3) 0.6127(3) 0.0674(17) Uani 1 1 d . U . . .
C209 C 0.2823(3) 0.8199(3) 0.6343(3) 0.0711(18) Uani 1 1 d . U . . .
H209 H 0.320427 0.812225 0.610866 0.085 Uiso 1 1 calc R U . . .
C210 C 0.3334(3) 0.7564(3) 0.7033(3) 0.0624(15) Uani 1 1 d . U . . .
C211 C 0.3963(3) 0.7572(3) 0.6825(3) 0.0733(19) Uani 1 1 d . U . . .
H211 H 0.406016 0.786236 0.653778 0.088 Uiso 1 1 calc R U . . .
C212 C 0.4441(3) 0.7176(4) 0.7020(3) 0.0737(19) Uani 1 1 d . U . . .
C213 C 0.4303(3) 0.6741(3) 0.7433(3) 0.0656(16) Uani 1 1 d . U . . .
C214 C 0.3666(3) 0.6738(3) 0.7650(3) 0.0665(17) Uani 1 1 d . U . . .
H214 H 0.356611 0.645208 0.794084 0.080 Uiso 1 1 calc R U . . .
C215 C 0.3191(3) 0.7140(3) 0.7449(3) 0.0652(17) Uani 1 1 d . U . . .
H215 H 0.276300 0.712859 0.759368 0.078 Uiso 1 1 calc R U . . .
C216 C 0.5134(4) 0.7197(5) 0.6787(4) 0.104(3) Uani 1 1 d . U . . .
H21A H 0.514879 0.738974 0.641258 0.156 Uiso 1 1 calc R U . . .
H21B H 0.537189 0.680612 0.679461 0.156 Uiso 1 1 calc R U . . .
H21C H 0.532278 0.740786 0.700502 0.156 Uiso 1 1 calc R U . . .
C217 C 0.4798(3) 0.6273(3) 0.7663(3) 0.0610(15) Uani 1 1 d . U . . .
C218 C 0.5174(3) 0.6357(3) 0.8038(3) 0.0694(17) Uani 1 1 d . U . . .
C219 C 0.5628(3) 0.5912(3) 0.8226(3) 0.0708(17) Uani 1 1 d . U . . .
H219 H 0.588552 0.596782 0.848185 0.085 Uiso 1 1 calc R U . . .
C220 C 0.5713(3) 0.5382(3) 0.8046(3) 0.0642(16) Uani 1 1 d . U . . .
C221 C 0.5340(3) 0.5287(3) 0.7680(3) 0.0688(17) Uani 1 1 d . U . . .
H221 H 0.539225 0.492311 0.756301 0.083 Uiso 1 1 calc R U . . .
C222 C 0.4885(3) 0.5738(3) 0.7487(3) 0.0701(17) Uani 1 1 d . U . . .
H222 H 0.462958 0.568176 0.723027 0.084 Uiso 1 1 calc R U . . .
C223 C 0.5077(4) 0.6917(4) 0.8258(4) 0.087(2) Uani 1 1 d . U . . .
H22A H 0.517931 0.721854 0.796499 0.130 Uiso 1 1 calc R U . . .
H22B H 0.535494 0.688250 0.854094 0.130 Uiso 1 1 calc R U . . .
H22C H 0.463455 0.701336 0.841119 0.130 Uiso 1 1 calc R U . . .
C224 C 0.6119(3) 0.4431(3) 0.8323(3) 0.0687(17) Uani 1 1 d . U . . .
H224 H 0.575063 0.434509 0.821185 0.082 Uiso 1 1 calc R U . . .
C225 C 0.6599(3) 0.3955(3) 0.8571(3) 0.0696(17) Uani 1 1 d . U . . .
C226 C 0.7237(3) 0.4010(4) 0.8554(3) 0.0765(19) Uani 1 1 d . U . . .
H226 H 0.738957 0.434173 0.836679 0.092 Uiso 1 1 calc R U . . .
C227 C 0.7626(4) 0.3574(4) 0.8813(4) 0.087(2) Uani 1 1 d . U . . .
H227 H 0.805899 0.360239 0.880605 0.104 Uiso 1 1 calc R U . . .
C228 C 0.7410(4) 0.3088(4) 0.9086(3) 0.0813(19) Uani 1 1 d . U . . .
C229 C 0.6755(4) 0.3059(4) 0.9076(3) 0.0750(18) Uani 1 1 d . U . . .
C230 C 0.7780(4) 0.2625(4) 0.9373(4) 0.094(2) Uani 1 1 d . U . . .
H230 H 0.821547 0.262380 0.939100 0.113 Uiso 1 1 calc R U . . .
C231 C 0.7504(5) 0.2189(5) 0.9618(4) 0.100(3) Uani 1 1 d . U . . .
H231 H 0.774996 0.187575 0.981664 0.121 Uiso 1 1 calc R U . . .
C232 C 0.6845(5) 0.2173(4) 0.9593(4) 0.097(2) Uani 1 1 d . U . . .
H232 H 0.666420 0.185288 0.977601 0.117 Uiso 1 1 calc R U . . .
S1A S 0.4656(3) 0.1716(2) 0.4785(2) 0.0934(14) Uani 0.640(3) 1 d D U P A 1
S2A S 0.5819(4) 0.0986(4) 0.4830(4) 0.0921(11) Uani 0.640(3) 1 d D U P A 1
F1A F 0.3898(7) 0.2023(5) 0.4051(5) 0.116(3) Uani 0.640(3) 1 d D U P A 1
F2A F 0.4718(5) 0.1332(5) 0.3859(5) 0.114(3) Uani 0.640(3) 1 d D U P A 1
F3A F 0.3935(5) 0.1130(4) 0.4428(5) 0.122(3) Uani 0.640(3) 1 d D U P A 1
F4A F 0.6565(4) 0.0015(4) 0.4908(5) 0.127(3) Uani 0.640(3) 1 d D U P A 1
F5A F 0.5636(5) -0.0013(5) 0.4677(5) 0.125(3) Uani 0.640(3) 1 d D U P A 1
F6A F 0.5751(5) 0.0065(4) 0.5497(5) 0.128(3) Uani 0.640(3) 1 d D U P A 1
O1A O 0.5015(5) 0.2151(5) 0.4531(5) 0.105(3) Uani 0.640(3) 1 d D U P A 1
O2A O 0.4118(5) 0.1862(6) 0.5182(4) 0.116(3) Uani 0.640(3) 1 d D U P A 1
O3A O 0.6019(5) 0.1100(5) 0.4257(4) 0.108(3) Uani 0.640(3) 1 d D U P A 1
O4A O 0.6204(5) 0.1149(5) 0.5184(5) 0.096(3) Uani 0.640(3) 1 d D U P A 1
N1A N 0.5058(5) 0.1102(5) 0.4994(6) 0.098(2) Uani 0.640(3) 1 d D U P A 1
C1A C 0.4274(6) 0.1526(6) 0.4254(5) 0.107(2) Uani 0.640(3) 1 d D U P A 1
C2A C 0.5951(7) 0.0208(5) 0.4976(6) 0.109(3) Uiso 0.640(3) 1 d D U P A 1
S2L S 0.5790(12) 0.1016(10) 0.4813(10) 0.104(2) Uani 0.265(3) 1 d D U P B 2
S1L S 0.4516(8) 0.1591(7) 0.4775(7) 0.109(2) Uani 0.265(3) 1 d D U P B 2
F5L F 0.6474(12) 0.0243(12) 0.4422(12) 0.141(6) Uiso 0.265(3) 1 d D U P B 2
F4L F 0.5485(13) 0.0267(13) 0.4306(12) 0.138(6) Uiso 0.265(3) 1 d D U P B 2
F6L F 0.5681(12) -0.0036(11) 0.5080(12) 0.122(5) Uiso 0.265(3) 1 d D U P B 2
O1L O 0.3974(12) 0.1601(13) 0.5177(11) 0.106(5) Uiso 0.265(3) 1 d D U P B 2
F3L F 0.4216(13) 0.0942(10) 0.4208(11) 0.124(5) Uiso 0.265(3) 1 d D U P B 2
F1L F 0.4898(13) 0.1472(14) 0.3793(13) 0.116(6) Uiso 0.265(3) 1 d D U P B 2
O2L O 0.4729(14) 0.2191(11) 0.4610(13) 0.106(5) Uiso 0.265(3) 1 d D U P B 2
F2L F 0.3908(17) 0.1884(13) 0.3945(14) 0.114(5) Uiso 0.265(3) 1 d D U P B 2
O3L O 0.5964(13) 0.1400(10) 0.4338(9) 0.091(5) Uiso 0.265(3) 1 d D U P B 2
O4L O 0.6121(15) 0.0933(13) 0.5297(11) 0.096(5) Uiso 0.265(3) 1 d D U P B 2
N1L N 0.5089(11) 0.1236(13) 0.5070(12) 0.097(2) Uiso 0.265(3) 1 d D U P B 2
C1L C 0.4357(15) 0.1445(13) 0.4154(11) 0.111(3) Uiso 0.265(3) 1 d D U P B 2
C2L C 0.5878(14) 0.0319(11) 0.4639(12) 0.106(3) Uiso 0.265(3) 1 d D U P B 2
S1M S 0.4874(14) 0.1799(14) 0.4825(14) 0.103(3) Uiso 0.095(2) 1 d D U P C 3
S2M S 0.5724(12) 0.0599(11) 0.5165(11) 0.105(3) Uiso 0.095(2) 1 d D U P C 3
O4M O 0.556(3) 0.028(3) 0.5678(18) 0.114(8) Uiso 0.095(2) 1 d D U P C 3
N1M N 0.510(2) 0.1108(18) 0.507(3) 0.098(3) Uiso 0.095(2) 1 d D U P C 3
F6M F 0.656(2) 0.003(3) 0.457(3) 0.121(7) Uiso 0.095(2) 1 d D U P C 3
O1M O 0.534(2) 0.179(3) 0.437(2) 0.107(7) Uiso 0.095(2) 1 d D U P C 3
F5M F 0.574(3) 0.032(3) 0.4167(19) 0.127(8) Uiso 0.095(2) 1 d D U P C 3
F4M F 0.580(3) -0.039(2) 0.484(3) 0.128(7) Uiso 0.095(2) 1 d D U P C 3
C1M C 0.4139(18) 0.1829(19) 0.4496(18) 0.106(3) Uiso 0.095(2) 1 d D U P C 3
O3M O 0.632(2) 0.080(3) 0.513(3) 0.105(5) Uiso 0.095(2) 1 d D U P C 3
F3M F 0.435(3) 0.172(3) 0.3996(18) 0.121(5) Uiso 0.095(2) 1 d D U P C 3
F1M F 0.393(2) 0.138(2) 0.479(2) 0.111(5) Uiso 0.095(2) 1 d D U P C 3
O2M O 0.453(3) 0.211(2) 0.524(2) 0.107(5) Uiso 0.095(2) 1 d D U P C 3
F2M F 0.381(2) 0.2355(19) 0.444(2) 0.112(8) Uiso 0.095(2) 1 d D U P C 3
C2M C 0.593(2) 0.0129(19) 0.4647(17) 0.118(4) Uiso 0.095(2) 1 d D U P C 3
S1B S 0.82535(9) 0.00812(10) 0.63284(8) 0.0820(6) Uani 1 1 d . U . . .
S2B S 0.81216(10) 0.04875(9) 0.73328(9) 0.0835(6) Uani 1 1 d . U . . .
F1B F 0.7731(3) -0.0462(3) 0.5776(2) 0.1178(18) Uani 1 1 d . U . . .
F2B F 0.7257(3) -0.0410(3) 0.6575(3) 0.1208(18) Uani 1 1 d . U . . .
F3B F 0.7159(2) 0.0328(2) 0.5959(2) 0.1115(17) Uani 1 1 d . U . . .
F4B F 0.8965(3) 0.0966(3) 0.7639(3) 0.141(2) Uani 1 1 d . U . . .
F5B F 0.8614(3) 0.1395(2) 0.6903(3) 0.129(2) Uani 1 1 d . U . . .
F6B F 0.9270(2) 0.0602(3) 0.6902(3) 0.132(2) Uani 1 1 d . U . . .
O1B O 0.8640(3) -0.0438(3) 0.6535(2) 0.0939(18) Uani 1 1 d . U . . .
O2B O 0.8500(3) 0.0387(3) 0.5835(2) 0.110(2) Uani 1 1 d . U . . .
O3B O 0.8397(3) -0.0057(2) 0.7602(2) 0.0917(17) Uani 1 1 d . U . . .
O4B O 0.7624(3) 0.0839(2) 0.7615(2) 0.0916(16) Uani 1 1 d . U . . .
N1B N 0.7929(3) 0.0487(3) 0.6758(3) 0.0893(19) Uani 1 1 d . U . . .
C1B C 0.7564(4) -0.0117(4) 0.6162(4) 0.094(2) Uani 1 1 d . U . . .
C2B C 0.8770(5) 0.0881(4) 0.7201(5) 0.109(3) Uani 1 1 d . U . . .
S1C S 0.6250(7) -0.1836(5) 0.8135(5) 0.0988(16) Uani 0.613(7) 1 d . U P D 1
S2C S 0.6194(4) -0.0853(4) 0.8516(4) 0.0976(17) Uani 0.613(7) 1 d . U P D 1
F1C F 0.5621(6) -0.1386(7) 0.7354(5) 0.135(3) Uani 0.613(7) 1 d . U P D 1
F2C F 0.6570(7) -0.1374(7) 0.7143(6) 0.150(4) Uani 0.613(7) 1 d . U P D 1
F3C F 0.6185(7) -0.2245(6) 0.7251(5) 0.151(3) Uani 0.613(7) 1 d . U P D 1
F4C F 0.6169(5) 0.0210(4) 0.8165(4) 0.094(3) Uani 0.613(7) 1 d . U P D 1
F5C F 0.6282(6) -0.0284(4) 0.7546(4) 0.125(3) Uani 0.613(7) 1 d . U P D 1
F6C F 0.7055(5) -0.0322(4) 0.7949(6) 0.114(3) Uani 0.613(7) 1 d . U P D 1
O1C O 0.5612(8) -0.1892(8) 0.8387(7) 0.113(4) Uani 0.613(7) 1 d . U P D 1
O2C O 0.6767(7) -0.2367(6) 0.8206(6) 0.119(4) Uani 0.613(7) 1 d . U P D 1
O3C O 0.6459(6) -0.0826(5) 0.8995(5) 0.113(3) Uani 0.613(7) 1 d . U P D 1
O4C O 0.5515(5) -0.0805(5) 0.8500(6) 0.123(3) Uani 0.613(7) 1 d . U P D 1
N1C N 0.6568(8) -0.1353(7) 0.8189(6) 0.098(2) Uani 0.613(7) 1 d . U P D 1
C1C C 0.6144(10) -0.1758(10) 0.7463(9) 0.119(3) Uani 0.613(7) 1 d . U P D 1
C2C C 0.6424(8) -0.0280(8) 0.8027(8) 0.096(2) Uani 0.613(7) 1 d . U P D 1
S2I S 0.6074(7) -0.0756(6) 0.8415(6) 0.102(2) Uani 0.387(7) 1 d D U P D 2
S1I S 0.6300(12) -0.1922(8) 0.8110(9) 0.105(2) Uani 0.387(7) 1 d D U P D 2
O2I O 0.5756(11) -0.2049(11) 0.8451(12) 0.101(5) Uiso 0.387(7) 1 d D U P D 2
O1I O 0.6794(12) -0.2367(10) 0.7967(9) 0.110(5) Uiso 0.387(7) 1 d D U P D 2
N1I N 0.6511(12) -0.1386(8) 0.8355(9) 0.097(3) Uiso 0.387(7) 1 d D U P D 2
O3I O 0.5943(10) -0.0641(8) 0.8964(6) 0.108(4) Uiso 0.387(7) 1 d D U P D 2
O4I O 0.5560(9) -0.0576(9) 0.8078(9) 0.120(5) Uiso 0.387(7) 1 d D U P D 2
F4I F 0.6396(8) 0.0285(7) 0.8255(7) 0.091(5) Uiso 0.387(7) 1 d D U P D 2
F5I F 0.6791(9) -0.0269(7) 0.7619(6) 0.102(4) Uiso 0.387(7) 1 d D U P D 2
F6I F 0.7148(7) -0.0376(7) 0.8382(7) 0.113(4) Uiso 0.387(7) 1 d D U P D 2
F1I F 0.5772(10) -0.1956(9) 0.7255(8) 0.138(5) Uiso 0.387(7) 1 d D U P D 2
F2I F 0.5706(11) -0.1100(9) 0.7395(10) 0.145(5) Uiso 0.387(7) 1 d D U P D 2
F3I F 0.6634(11) -0.1629(10) 0.7091(10) 0.137(5) Uiso 0.387(7) 1 d D U P D 2
C1I C 0.6088(13) -0.1591(11) 0.7418(10) 0.117(3) Uiso 0.387(7) 1 d D U P D 2
C2I C 0.6614(10) -0.0250(10) 0.8144(9) 0.095(3) Uiso 0.387(7) 1 d D U P D 2
S1D S 0.8394(4) -0.0571(3) 1.0247(3) 0.1078(16) Uani 0.583(3) 1 d . U P E 1
S2D S 0.7605(3) 0.0402(2) 0.9877(2) 0.1003(15) Uani 0.583(3) 1 d . U P E 1
F1D F 0.9560(6) -0.0335(6) 1.0105(6) 0.136(3) Uani 0.583(3) 1 d . U P E 1
F2D F 0.9456(5) -0.1218(5) 0.9971(6) 0.134(3) Uani 0.583(3) 1 d . U P E 1
F3D F 0.9166(5) -0.0434(5) 0.9367(5) 0.130(3) Uani 0.583(3) 1 d . U P E 1
F4D F 0.8338(7) 0.0767(6) 0.9030(6) 0.143(3) Uani 0.583(3) 1 d . U P E 1
F5D F 0.7303(7) 0.0795(5) 0.8910(7) 0.125(4) Uani 0.583(3) 1 d . U P E 1
F6D F 0.7942(7) -0.0002(5) 0.8946(5) 0.129(3) Uani 0.583(3) 1 d . U P E 1
O1D O 0.8642(9) -0.0654(8) 1.0807(6) 0.143(4) Uani 0.583(3) 1 d . U P E 1
O2D O 0.8074(5) -0.0903(5) 1.0013(5) 0.095(3) Uani 0.583(3) 1 d . U P E 1
O3D O 0.7087(7) 0.0089(6) 0.9876(6) 0.120(4) Uani 0.583(3) 1 d . U P E 1
O4D O 0.7413(7) 0.0953(5) 1.0001(5) 0.120(3) Uani 0.583(3) 1 d . U P E 1
N1D N 0.8183(7) 0.0092(6) 1.0150(6) 0.105(2) Uani 0.583(3) 1 d . U P E 1
C1D C 0.9092(14) -0.0470(13) 0.9809(12) 0.117(3) Uani 0.583(3) 1 d . U P E 1
C2D C 0.7735(12) 0.0474(9) 0.9133(9) 0.108(3) Uani 0.583(3) 1 d . U P E 1
S1J S 0.8518(10) -0.0682(10) 1.0284(10) 0.114(3) Uani 0.221(3) 1 d D U P F 2
S2J S 0.7819(8) 0.0256(7) 0.9836(7) 0.106(3) Uani 0.221(3) 1 d D U P F 2
N1J N 0.7991(14) -0.0394(10) 0.9905(13) 0.102(3) Uiso 0.221(3) 1 d D U P F 2
F3J F 0.9392(15) -0.1032(15) 0.9601(14) 0.125(6) Uiso 0.221(3) 1 d D U P F 2
F1J F 0.9387(16) -0.0115(12) 0.9763(14) 0.137(6) Uiso 0.221(3) 1 d D U P F 2
F2J F 0.9723(14) -0.0824(14) 1.0336(12) 0.134(4) Uiso 0.221(3) 1 d D U P F 2
O2J O 0.8350(18) -0.1227(14) 1.0112(15) 0.123(6) Uiso 0.221(3) 1 d D U P F 2
O1J O 0.8435(17) -0.0832(16) 1.0848(11) 0.100(6) Uiso 0.221(3) 1 d D U P F 2
C1J C 0.9312(13) -0.0657(14) 0.9965(14) 0.115(3) Uiso 0.221(3) 1 d D U P F 2
O3J O 0.8129(16) 0.0658(13) 0.9957(13) 0.098(5) Uiso 0.221(3) 1 d D U P F 2
F6J F 0.8246(15) 0.0226(16) 0.8861(12) 0.120(5) Uiso 0.221(3) 1 d D U P F 2
F4J F 0.7368(15) 0.0111(12) 0.8918(13) 0.123(5) Uiso 0.221(3) 1 d D U P F 2
F5J F 0.7449(18) 0.0944(12) 0.8971(17) 0.109(6) Uiso 0.221(3) 1 d D U P F 2
O4J O 0.7205(14) 0.0354(16) 1.0194(14) 0.119(5) Uiso 0.221(3) 1 d D U P F 2
C2J C 0.7681(18) 0.0423(15) 0.9126(11) 0.105(3) Uiso 0.221(3) 1 d D U P F 2
S1K S 0.8236(8) 0.0422(6) 0.9413(8) 0.132(5) Uani 0.196(3) 1 d D U P G 3
S2K S 0.8957(9) -0.0551(9) 1.0006(8) 0.130(6) Uani 0.196(3) 1 d D U P G 3
N1K N 0.8440(17) -0.0285(11) 0.9588(15) 0.118(7) Uiso 0.196(3) 1 d D U P G 3
O3K O 0.945(2) -0.088(3) 0.970(2) 0.181(16) Uiso 0.196(3) 1 d D U P G 3
O2K O 0.829(2) 0.0715(17) 0.9826(15) 0.117(12) Uiso 0.196(3) 1 d D U P G 3
O1K O 0.840(3) 0.050(3) 0.8828(12) 0.162(17) Uiso 0.196(3) 1 d D U P G 3
O4K O 0.913(2) -0.0285(17) 1.0424(16) 0.136(11) Uiso 0.196(3) 1 d D U P G 3
F4K F 0.7934(17) -0.0778(17) 1.0660(17) 0.165(12) Uiso 0.196(3) 1 d D U P G 3
F3K F 0.7153(14) 0.0930(12) 0.9181(12) 0.097(9) Uiso 0.196(3) 1 d D U P G 3
F2K F 0.716(2) 0.035(2) 0.9965(15) 0.163(16) Uiso 0.196(3) 1 d D U P G 3
F1K F 0.7157(18) 0.0005(15) 0.9288(18) 0.152(11) Uiso 0.196(3) 1 d D U P G 3
F5K F 0.839(3) -0.1524(19) 1.034(2) 0.23(2) Uiso 0.196(3) 1 d D U P G 3
F6K F 0.885(2) -0.123(2) 1.0896(17) 0.209(17) Uiso 0.196(3) 1 d D U P G 3
C1K C 0.7357(13) 0.0427(14) 0.9436(15) 0.109(9) Uiso 0.196(3) 1 d D U P G 3
C2K C 0.8510(17) -0.1074(15) 1.0496(15) 0.134(10) Uiso 0.196(3) 1 d D U P G 3
S1E S 0.8789(3) 0.5097(3) 0.6403(2) 0.1404(16) Uani 0.656(4) 1 d D U P H 1
S2E S 0.7584(3) 0.5692(3) 0.6228(3) 0.1301(15) Uani 0.656(4) 1 d D U P H 1
F1E F 0.8825(8) 0.4902(7) 0.5423(6) 0.182(4) Uani 0.656(4) 1 d D U P H 1
F4E F 0.7371(8) 0.6321(7) 0.6979(7) 0.185(4) Uani 0.656(4) 1 d D U P H 1
F2E F 0.9662(7) 0.4524(7) 0.5760(7) 0.202(4) Uani 0.656(4) 1 d D U P H 1
F3E F 0.9432(9) 0.5420(8) 0.5473(6) 0.226(6) Uani 0.656(4) 1 d D U P H 1
F5E F 0.6554(6) 0.5953(7) 0.6874(6) 0.170(4) Uani 0.656(4) 1 d D U P H 1
F6E F 0.7363(7) 0.5366(7) 0.7262(6) 0.179(4) Uani 0.656(4) 1 d D U P H 1
O1E O 0.9265(7) 0.5246(6) 0.6667(6) 0.159(4) Uani 0.656(4) 1 d D U P H 1
O2E O 0.8653(7) 0.4537(6) 0.6643(6) 0.150(4) Uani 0.656(4) 1 d D U P H 1
O3E O 0.7403(7) 0.5168(6) 0.6196(5) 0.144(4) Uani 0.656(4) 1 d D U P H 1
O4E O 0.7479(9) 0.6187(8) 0.5853(7) 0.202(5) Uani 0.656(4) 1 d D U P H 1
N1E N 0.8302(8) 0.5649(8) 0.6357(8) 0.154(3) Uani 0.656(4) 1 d D U P H 1
C1E C 0.9214(11) 0.4991(10) 0.5707(8) 0.167(3) Uani 0.656(4) 1 d D U P H 1
C2E C 0.7183(10) 0.5864(9) 0.6896(8) 0.157(3) Uani 0.656(4) 1 d D U P H 1
S2G S 0.7414(6) 0.5603(5) 0.6634(6) 0.149(2) Uani 0.344(4) 1 d D U P H 2
S1G S 0.8621(6) 0.5635(6) 0.6074(6) 0.162(3) Uani 0.344(4) 1 d D U P H 2
F1G F 0.8484(14) 0.4601(12) 0.6304(11) 0.186(6) Uiso 0.344(4) 1 d D U P H 2
F2G F 0.8887(16) 0.4557(13) 0.5557(11) 0.196(6) Uiso 0.344(4) 1 d D U P H 2
F3G F 0.9435(13) 0.4719(12) 0.6195(13) 0.190(5) Uiso 0.344(4) 1 d D U P H 2
F4G F 0.7100(13) 0.6716(11) 0.6352(11) 0.188(6) Uiso 0.344(4) 1 d D U P H 2
F6G F 0.7160(16) 0.6388(14) 0.7224(12) 0.188(7) Uiso 0.344(4) 1 d D U P H 2
F5G F 0.6432(12) 0.6331(13) 0.6940(12) 0.177(6) Uiso 0.344(4) 1 d D U P H 2
N1G N 0.8132(10) 0.5674(14) 0.6648(10) 0.151(3) Uiso 0.344(4) 1 d D U P H 2
C1G C 0.8868(15) 0.4887(10) 0.5950(14) 0.165(3) Uiso 0.344(4) 1 d D U P H 2
O2G O 0.9119(12) 0.5967(11) 0.6028(12) 0.164(8) Uiso 0.344(4) 1 d D U P H 2
O1G O 0.8197(14) 0.5906(13) 0.5608(11) 0.180(5) Uiso 0.344(4) 1 d D U P H 2
O3G O 0.7121(14) 0.5629(13) 0.6090(9) 0.152(5) Uiso 0.344(4) 1 d D U P H 2
O4G O 0.7058(15) 0.5350(14) 0.7104(11) 0.166(6) Uiso 0.344(4) 1 d D U P H 2
C2G C 0.6993(15) 0.6342(11) 0.6742(12) 0.160(4) Uiso 0.344(4) 1 d D U P H 2
S1F S 1.0040(6) 0.2330(5) 0.8011(5) 0.223(3) Uani 0.644(4) 1 d D U P I 1
S2F S 0.9917(6) 0.2153(6) 0.6914(5) 0.248(3) Uani 0.644(4) 1 d D U P I 1
F4F F 0.9931(10) 0.3188(9) 0.6690(9) 0.261(7) Uani 0.644(4) 1 d D U P I 1
F1F F 1.0341(9) 0.1328(8) 0.8414(8) 0.219(5) Uani 0.644(4) 1 d D U P I 1
F5F F 1.0732(11) 0.2717(11) 0.6338(11) 0.299(7) Uani 0.644(4) 1 d D U P I 1
F2F F 0.9326(9) 0.1573(8) 0.8279(8) 0.220(5) Uani 0.644(4) 1 d D U P I 1
F6F F 0.9879(13) 0.2624(12) 0.5995(10) 0.308(8) Uani 0.644(4) 1 d D U P I 1
F3F F 0.9690(10) 0.1791(9) 0.8954(8) 0.231(4) Uani 0.644(4) 1 d D U P I 1
O1F O 1.0520(10) 0.2486(10) 0.8233(10) 0.226(5) Uani 0.644(4) 1 d D U P I 1
O2F O 0.9478(11) 0.2615(10) 0.8230(10) 0.223(5) Uani 0.644(4) 1 d D U P I 1
O3F O 1.0139(11) 0.1640(9) 0.6616(9) 0.229(6) Uani 0.644(4) 1 d D U P I 1
O4F O 0.9224(9) 0.2422(10) 0.6832(11) 0.247(6) Uani 0.644(4) 1 d D U P I 1
N1F N 1.0231(14) 0.2075(13) 0.7439(8) 0.239(4) Uani 0.644(4) 1 d D U P I 1
C1F C 0.9829(13) 0.1689(10) 0.8444(11) 0.216(4) Uani 0.644(4) 1 d D U P I 1
C2F C 1.0075(15) 0.2785(11) 0.6408(11) 0.265(5) Uani 0.644(4) 1 d D U P I 1
S1H S 0.9642(9) 0.2310(8) 0.8849(7) 0.209(4) Uani 0.356(4) 1 d D U P I 2
S2H S 0.9721(10) 0.2820(9) 0.7817(8) 0.225(4) Uani 0.356(4) 1 d D U P I 2
N1H N 0.9315(17) 0.2841(15) 0.8425(11) 0.221(5) Uiso 0.356(4) 1 d D U P I 2
F3H F 0.8901(13) 0.1587(12) 0.8896(13) 0.208(7) Uiso 0.356(4) 1 d D U P I 2
F1H F 0.9825(18) 0.1287(15) 0.8474(14) 0.226(6) Uiso 0.356(4) 1 d D U P I 2
F2H F 0.9695(16) 0.1232(14) 0.9275(13) 0.228(7) Uiso 0.356(4) 1 d D U P I 2
F4H F 1.0546(19) 0.2369(16) 0.7082(15) 0.271(6) Uiso 0.356(4) 1 d D U P I 2
F6H F 0.9938(18) 0.1778(15) 0.7376(17) 0.257(7) Uiso 0.356(4) 1 d D U P I 2
F5H F 1.0738(16) 0.1892(14) 0.7764(14) 0.243(6) Uiso 0.356(4) 1 d D U P I 2
O2H O 0.9274(14) 0.2464(12) 0.9375(10) 0.170(8) Uiso 0.356(4) 1 d D U P I 2
C1H C 0.9477(17) 0.1597(12) 0.8839(16) 0.216(4) Uiso 0.356(4) 1 d D U P I 2
O1H O 1.0299(13) 0.2272(16) 0.8847(16) 0.214(7) Uiso 0.356(4) 1 d D U P I 2
O4H O 0.9418(18) 0.2824(18) 0.7342(14) 0.246(8) Uiso 0.356(4) 1 d D U P I 2
O3H O 1.0247(16) 0.3098(16) 0.7884(16) 0.224(7) Uiso 0.356(4) 1 d D U P I 2
C2H C 1.0224(17) 0.2157(14) 0.7566(17) 0.238(4) Uiso 0.356(4) 1 d D U P I 2
N1S N 0.2535(5) 0.5796(5) 0.7733(4) 0.133(3) Uani 1 1 d . U . . .
C1S C 0.2925(4) 0.5397(4) 0.7717(3) 0.090(2) Uani 1 1 d . U . . .
C2S C 0.3402(5) 0.4903(5) 0.7731(5) 0.118(3) Uani 1 1 d . U . . .
H2S1 H 0.345436 0.474164 0.810789 0.177 Uiso 1 1 calc R U . . .
H2S2 H 0.380313 0.500755 0.754712 0.177 Uiso 1 1 calc R U . . .
H2S3 H 0.327965 0.461873 0.754689 0.177 Uiso 1 1 calc R U . . .
N2S N 0.2643(7) 0.2742(8) 0.5987(6) 0.186(6) Uani 1 1 d . U . . .
C3S C 0.2860(8) 0.2890(7) 0.5564(7) 0.147(5) Uani 1 1 d . U . . .
C4S C 0.3150(10) 0.3041(7) 0.5021(7) 0.201(8) Uani 1 1 d . U . . .
H4S1 H 0.356301 0.279432 0.496435 0.302 Uiso 1 1 calc R U . . .
H4S2 H 0.320709 0.344161 0.496899 0.302 Uiso 1 1 calc R U . . .
H4S3 H 0.287672 0.298879 0.476095 0.302 Uiso 1 1 calc R U . . .
N3S N 0.8443(7) 0.4958(10) 0.8085(7) 0.230(7) Uani 1 1 d . U . . .
C5S C 0.8862(8) 0.4566(9) 0.7919(7) 0.172(6) Uani 1 1 d . U . . .
C6S C 0.9445(8) 0.4265(9) 0.7662(9) 0.221(9) Uani 1 1 d . U . . .
H6S1 H 0.934815 0.407928 0.737232 0.331 Uiso 1 1 calc R U . . .
H6S2 H 0.965100 0.397416 0.793120 0.331 Uiso 1 1 calc R U . . .
H6S3 H 0.972907 0.453745 0.750861 0.331 Uiso 1 1 calc R U . . .
N4S N 0.6642(5) 0.6509(6) 0.8997(5) 0.145(4) Uani 1 1 d . U . . .
C7S C 0.6963(8) 0.6135(8) 0.8857(9) 0.176(6) Uani 1 1 d . U . . .
C8S C 0.7277(6) 0.5631(5) 0.8486(6) 0.143(5) Uani 1 1 d . U . . .
H8S1 H 0.704843 0.530816 0.858887 0.215 Uiso 1 1 calc R U . . .
H8S2 H 0.772328 0.550267 0.854458 0.215 Uiso 1 1 calc R U . . .
H8S3 H 0.724837 0.578154 0.810344 0.215 Uiso 1 1 calc R U . . .
N5S N 0.1698(9) 1.0637(7) 0.5780(7) 0.103(5) Uiso 0.5 1 d . U P . .
C9S C 0.2091(12) 1.0831(10) 0.5695(10) 0.118(7) Uiso 0.5 1 d . U P . .
C10S C 0.254(2) 1.1191(18) 0.5505(17) 0.205(15) Uiso 0.5 1 d . U P . .
N6S N 0.3996(8) -0.1242(7) 0.9150(7) 0.194(6) Uiso 1 1 d . U . . .
C11S C 0.4080(8) -0.1370(7) 0.8740(8) 0.156(5) Uiso 1 1 d . U . . .
C12S C 0.4119(9) -0.1457(8) 0.8248(8) 0.185(6) Uiso 1 1 d . U . . .
N7X N 0.9211(11) 0.3064(11) 0.9117(10) 0.121(6) Uiso 0.387(3) 1 d D U P J 1
C14X C 1.0130(14) 0.2592(14) 0.9710(13) 0.133(6) Uiso 0.387(3) 1 d D U P J 1
C13X C 0.9627(15) 0.2790(15) 0.9354(14) 0.137(7) Uiso 0.387(3) 1 d D U P J 1
N7S N 1.0432(14) 0.2983(13) 1.0198(12) 0.126(6) Uiso 0.331(3) 1 d D U P K 2
C13S C 1.0785(16) 0.2634(16) 0.9984(16) 0.125(5) Uiso 0.331(3) 1 d D U P K 2
C14S C 1.1313(16) 0.2304(15) 0.9681(15) 0.124(7) Uiso 0.331(3) 1 d D U P K 2
N7Z N 1.0451(17) 0.2633(17) 1.0012(15) 0.128(6) Uiso 0.283(3) 1 d D U P L 3
C13Z C 1.0823(18) 0.2504(19) 0.9668(16) 0.123(5) Uiso 0.283(3) 1 d D U P L 3
C14Z C 1.1397(17) 0.2260(18) 0.9338(17) 0.121(6) Uiso 0.283(3) 1 d D U P L 3
O2S O 0.839(2) 0.370(2) 0.549(2) 0.253(8) Uiso 0.325(14) 1 d D U P M 2
C57S C 0.932(3) 0.299(3) 0.557(4) 0.261(10) Uiso 0.325(14) 1 d D U P M 2
H57A H 0.977143 0.291121 0.561889 0.392 Uiso 0.325(14) 1 calc R U P M 2
H57B H 0.908700 0.276733 0.586439 0.392 Uiso 0.325(14) 1 calc R U P M 2
H57C H 0.926747 0.287934 0.522243 0.392 Uiso 0.325(14) 1 calc R U P M 2
C56S C 0.906(3) 0.365(3) 0.557(4) 0.258(8) Uiso 0.325(14) 1 d D U P M 2
H56D H 0.909958 0.376916 0.591822 0.310 Uiso 0.325(14) 1 calc R U P M 2
H56E H 0.928138 0.388200 0.527149 0.310 Uiso 0.325(14) 1 calc R U P M 2
C55S C 0.806(3) 0.332(3) 0.583(4) 0.247(8) Uiso 0.325(14) 1 d D U P M 2
H55A H 0.827522 0.320182 0.616382 0.297 Uiso 0.325(14) 1 calc R U P M 2
H55B H 0.810002 0.297702 0.565291 0.297 Uiso 0.325(14) 1 calc R U P M 2
C54S C 0.741(3) 0.351(3) 0.599(3) 0.217(11) Uiso 0.325(14) 1 d D U P M 2
H54A H 0.723893 0.319484 0.622951 0.326 Uiso 0.325(14) 1 calc R U P M 2
H54B H 0.736261 0.383768 0.618090 0.326 Uiso 0.325(14) 1 calc R U P M 2
H54C H 0.718665 0.361189 0.566775 0.326 Uiso 0.325(14) 1 calc R U P M 2
C57X C 0.9998(15) 0.3192(14) 0.4760(14) 0.240(13) Uiso 0.675(14) 1 d D U P M 1
H57D H 1.030032 0.345349 0.473834 0.360 Uiso 0.675(14) 1 calc R U P M 1
H57E H 1.016338 0.282032 0.495823 0.360 Uiso 0.675(14) 1 calc R U P M 1
H57F H 0.993601 0.314347 0.439390 0.360 Uiso 0.675(14) 1 calc R U P M 1
C56X C 0.9429(16) 0.3417(17) 0.5026(16) 0.267(9) Uiso 0.675(14) 1 d D U P M 1
H56F H 0.935043 0.380101 0.481075 0.320 Uiso 0.675(14) 1 calc R U P M 1
H56G H 0.957245 0.348546 0.536181 0.320 Uiso 0.675(14) 1 calc R U P M 1
O2X O 0.8790(13) 0.3342(13) 0.5222(11) 0.260(8) Uiso 0.675(14) 1 d D U P M 1
C55X C 0.8561(17) 0.3291(19) 0.5777(14) 0.258(8) Uiso 0.675(14) 1 d D U P M 1
H55C H 0.875543 0.353873 0.595898 0.310 Uiso 0.675(14) 1 calc R U P M 1
H55D H 0.867889 0.289019 0.594798 0.310 Uiso 0.675(14) 1 calc R U P M 1
C54X C 0.7865(15) 0.3461(18) 0.5843(19) 0.228(10) Uiso 0.675(14) 1 d D U P M 1
H54D H 0.770739 0.342502 0.622906 0.342 Uiso 0.675(14) 1 calc R U P M 1
H54E H 0.775055 0.385946 0.567694 0.342 Uiso 0.675(14) 1 calc R U P M 1
H54F H 0.767417 0.321238 0.566597 0.342 Uiso 0.675(14) 1 calc R U P M 1
C51S C 0.3376(11) -0.0726(10) 0.7080(10) 0.129(7) Uiso 0.5 1 d D U P N 1
H51A H 0.310867 -0.087020 0.740601 0.154 Uiso 0.5 1 calc R U P N 1
H51B H 0.362275 -0.105567 0.690998 0.154 Uiso 0.5 1 calc R U P N 1
C53S C 0.4707(13) 0.0038(13) 0.7040(13) 0.167(11) Uiso 0.5 1 d D U P N 1
H53A H 0.501425 0.016844 0.674379 0.251 Uiso 0.5 1 calc R U P N 1
H53B H 0.449816 0.035972 0.723023 0.251 Uiso 0.5 1 calc R U P N 1
H53C H 0.492586 -0.026338 0.729302 0.251 Uiso 0.5 1 calc R U P N 1
C52S C 0.4236(18) -0.0187(19) 0.6821(15) 0.243(17) Uiso 0.5 1 d D U P N 1
H52A H 0.402230 0.011620 0.656029 0.291 Uiso 0.5 1 calc R U P N 1
H52B H 0.445009 -0.050701 0.662309 0.291 Uiso 0.5 1 calc R U P N 1
O1S O 0.3793(9) -0.0376(9) 0.7216(8) 0.168(7) Uiso 0.5 1 d D U P N 1
C50S C 0.2985(11) -0.0332(10) 0.6693(9) 0.127(7) Uiso 0.5 1 d D U P N 1
H50A H 0.268608 -0.053571 0.657908 0.190 Uiso 0.5 1 calc R U P N 1
H50B H 0.274938 -0.000738 0.686839 0.190 Uiso 0.5 1 calc R U P N 1
H50C H 0.325989 -0.019156 0.637580 0.190 Uiso 0.5 1 calc R U P N 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.9515 1.0590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4867 1.7423 '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
N1 Ag1 N7 100.22(19) . . ?
N1 Ag1 N13 99.4(2) . . ?
N7 Ag1 N13 102.3(2) . . ?
N1 Ag1 I1 117.03(13) . . ?
N7 Ag1 I1 117.41(13) . . ?
N13 Ag1 I1 117.39(14) . . ?
N1 Ag1 Ag4 87.57(14) . . ?
N7 Ag1 Ag4 78.27(14) . . ?
N13 Ag1 Ag4 172.71(15) . . ?
I1 Ag1 Ag4 56.839(16) . . ?
N1 Ag1 Ag3 172.38(14) . . ?
N7 Ag1 Ag3 87.40(14) . . ?
N13 Ag1 Ag3 78.87(15) . . ?
I1 Ag1 Ag3 58.346(17) . . ?
Ag4 Ag1 Ag3 93.92(2) . . ?
N1 Ag1 Ag2 78.59(13) . . ?
N7 Ag1 Ag2 172.91(14) . . ?
N13 Ag1 Ag2 84.80(15) . . ?
I1 Ag1 Ag2 58.007(17) . . ?
Ag4 Ag1 Ag2 94.68(2) . . ?
Ag3 Ag1 Ag2 93.84(2) . . ?
N23 Ag2 N2 127.8(2) . . ?
N23 Ag2 N3 111.6(2) . . ?
N2 Ag2 N3 69.96(19) . . ?
N23 Ag2 I1 130.23(18) . . ?
N2 Ag2 I1 99.90(14) . . ?
N3 Ag2 I1 96.19(14) . . ?
N23 Ag2 Ag1 110.94(15) . . ?
N2 Ag2 Ag1 80.19(14) . . ?
N3 Ag2 Ag1 137.16(13) . . ?
I1 Ag2 Ag1 58.868(17) . . ?
N35 Ag3 N14 127.2(2) . . ?
N35 Ag3 N15 119.0(2) . . ?
N14 Ag3 N15 71.2(2) . . ?
N35 Ag3 I1 126.69(15) . . ?
N14 Ag3 I1 100.16(14) . . ?
N15 Ag3 I1 96.51(13) . . ?
N35 Ag3 Ag1 103.02(15) . . ?
N14 Ag3 Ag1 79.50(15) . . ?
N15 Ag3 Ag1 137.57(15) . . ?
I1 Ag3 Ag1 58.867(17) . . ?
N29 Ag4 N8 118.93(19) . . ?
N29 Ag4 N9 106.26(19) . . ?
N8 Ag4 N9 70.9(2) . . ?
N29 Ag4 I1 130.64(14) . . ?
N8 Ag4 I1 107.44(14) . . ?
N9 Ag4 I1 103.86(12) . . ?
N29 Ag4 Ag1 108.53(13) . . ?
N8 Ag4 Ag1 82.84(15) . . ?
N9 Ag4 Ag1 143.50(14) . . ?
I1 Ag4 Ag1 59.865(16) . . ?
N25 Ag5 N31 101.85(18) . . ?
N25 Ag5 N19 101.62(19) . . ?
N31 Ag5 N19 102.1(2) . . ?
N25 Ag5 I2 115.67(13) . . ?
N31 Ag5 I2 117.05(12) . . ?
N19 Ag5 I2 116.19(13) . . ?
N25 Ag5 Ag6 170.96(13) . . ?
N31 Ag5 Ag6 78.06(13) . . ?
N19 Ag5 Ag6 87.17(14) . . ?
I2 Ag5 Ag6 57.527(16) . . ?
N25 Ag5 Ag8 78.03(13) . . ?
N31 Ag5 Ag8 85.67(14) . . ?
N19 Ag5 Ag8 172.09(15) . . ?
I2 Ag5 Ag8 57.850(16) . . ?
Ag6 Ag5 Ag8 92.974(19) . . ?
N25 Ag5 Ag7 85.45(12) . . ?
N31 Ag5 Ag7 172.66(13) . . ?
N19 Ag5 Ag7 76.97(15) . . ?
I2 Ag5 Ag7 58.003(16) . . ?
Ag6 Ag5 Ag7 94.598(19) . . ?
Ag8 Ag5 Ag7 95.13(2) . . ?
N17 Ag6 N32 122.4(2) . . ?
N17 Ag6 N33 109.7(2) . . ?
N32 Ag6 N33 70.83(18) . . ?
N17 Ag6 I2 130.88(16) . . ?
N32 Ag6 I2 103.66(14) . . ?
N33 Ag6 I2 100.23(14) . . ?
N17 Ag6 Ag5 108.36(14) . . ?
N32 Ag6 Ag5 81.75(13) . . ?
N33 Ag6 Ag5 140.93(14) . . ?
I2 Ag6 Ag5 59.293(17) . . ?
N5 Ag7 N20 127.95(19) . . ?
N5 Ag7 N21 111.6(2) . . ?
N20 Ag7 N21 71.0(2) . . ?
N5 Ag7 I2 129.06(14) . . ?
N20 Ag7 I2 100.71(13) . . ?
N21 Ag7 I2 96.33(13) . . ?
N5 Ag7 Ag5 110.38(14) . . ?
N20 Ag7 Ag5 80.73(15) . . ?
N21 Ag7 Ag5 137.87(15) . . ?
I2 Ag7 Ag5 58.450(16) . . ?
N11 Ag8 N26 124.68(18) . . ?
N11 Ag8 N27 109.9(2) . . ?
N26 Ag8 N27 70.09(18) . . ?
N11 Ag8 I2 132.03(14) . . ?
N26 Ag8 I2 100.76(13) . . ?
N27 Ag8 I2 98.58(14) . . ?
N11 Ag8 Ag5 109.18(14) . . ?
N26 Ag8 Ag5 81.74(14) . . ?
N27 Ag8 Ag5 140.20(14) . . ?
I2 Ag8 Ag5 58.994(16) . . ?
Ag4 I1 Ag2 102.33(2) . . ?
Ag4 I1 Ag3 101.00(2) . . ?
Ag2 I1 Ag3 99.92(2) . . ?
Ag4 I1 Ag1 63.297(17) . . ?
Ag2 I1 Ag1 63.125(18) . . ?
Ag3 I1 Ag1 62.787(18) . . ?
Ag6 I2 Ag8 99.94(2) . . ?
Ag6 I2 Ag7 101.90(2) . . ?
Ag8 I2 Ag7 102.245(18) . . ?
Ag6 I2 Ag5 63.180(17) . . ?
Ag8 I2 Ag5 63.156(17) . . ?
Ag7 I2 Ag5 63.547(17) . . ?
C1 N1 C5 115.9(6) . . ?
C1 N1 Ag1 116.3(5) . . ?
C5 N1 Ag1 126.0(4) . . ?
C8 N2 C5 118.6(6) . . ?
C8 N2 Ag2 115.1(4) . . ?
C5 N2 Ag2 124.5(5) . . ?
C9 N3 C10 121.2(6) . . ?
C9 N3 Ag2 113.8(4) . . ?
C10 N3 Ag2 125.0(5) . . ?
C24 N4 C20 118.7(6) . . ?
C25 N5 C29 118.5(6) . . ?
C25 N5 Ag7 129.2(4) . . ?
C29 N5 Ag7 111.9(5) . . ?
C32 N6 C29 117.4(7) . . ?
C41 N7 C45 118.6(6) . . ?
C41 N7 Ag1 113.1(5) . . ?
C45 N7 Ag1 128.3(4) . . ?
C48 N8 C45 119.1(6) . . ?
C48 N8 Ag4 114.5(4) . . ?
C45 N8 Ag4 122.6(5) . . ?
C49 N9 C50 123.5(6) . . ?
C49 N9 Ag4 111.0(4) . . ?
C50 N9 Ag4 125.4(4) . . ?
C64 N10 C60 119.2(6) . . ?
C65 N11 C69 118.3(6) . . ?
C65 N11 Ag8 129.5(4) . . ?
C69 N11 Ag8 111.8(4) . . ?
C72 N12 C69 118.1(6) . . ?
C81 N13 C85 118.0(6) . . ?
C81 N13 Ag1 115.4(5) . . ?
C85 N13 Ag1 125.6(5) . . ?
C88 N14 C85 118.5(6) . . ?
C88 N14 Ag3 112.2(5) . . ?
C85 N14 Ag3 126.3(5) . . ?
C89 N15 C90 120.7(6) . . ?
C89 N15 Ag3 113.5(4) . . ?
C90 N15 Ag3 125.7(5) . . ?
C104 N16 C100 119.1(6) . . ?
C105 N17 C109 120.2(7) . . ?
C105 N17 Ag6 126.8(5) . . ?
C109 N17 Ag6 112.4(5) . . ?
C112 N18 C109 115.6(8) . . ?
C121 N19 C125 116.8(7) . . ?
C121 N19 Ag5 114.2(5) . . ?
C125 N19 Ag5 126.7(5) . . ?
C128 N20 C125 118.1(6) . . ?
C128 N20 Ag7 115.2(5) . . ?
C125 N20 Ag7 125.3(4) . . ?
C129 N21 C130 122.3(6) . . ?
C129 N21 Ag7 112.2(5) . . ?
C130 N21 Ag7 125.5(5) . . ?
C144 N22 C140 120.1(7) . . ?
C145 N23 C149 119.0(7) . . ?
C145 N23 Ag2 131.1(5) . . ?
C149 N23 Ag2 108.9(5) . . ?
C152 N24 C149 118.4(7) . . ?
C161 N25 C165 117.4(6) . . ?
C161 N25 Ag5 114.2(5) . . ?
C165 N25 Ag5 126.9(4) . . ?
C168 N26 C165 118.7(6) . . ?
C168 N26 Ag8 116.1(4) . . ?
C165 N26 Ag8 123.4(5) . . ?
C169 N27 C170 122.2(6) . . ?
C169 N27 Ag8 113.2(5) . . ?
C170 N27 Ag8 124.6(4) . . ?
C184 N28 C180 118.5(6) . . ?
C185 N29 C189 118.8(6) . . ?
C185 N29 Ag4 128.7(4) . . ?
C189 N29 Ag4 112.0(5) . . ?
C192 N30 C189 117.1(6) . . ?
C201 N31 C205 114.6(6) . . ?
C201 N31 Ag5 116.1(5) . . ?
C205 N31 Ag5 128.4(4) . . ?
C208 N32 C205 117.0(6) . . ?
C208 N32 Ag6 113.8(4) . . ?
C205 N32 Ag6 125.6(4) . . ?
C209 N33 C210 121.7(6) . . ?
C209 N33 Ag6 112.4(4) . . ?
C210 N33 Ag6 125.9(4) . . ?
C224 N34 C220 118.0(6) . . ?
C225 N35 C229 118.4(7) . . ?
C225 N35 Ag3 128.6(4) . . ?
C229 N35 Ag3 113.0(6) . . ?
C229 N36 C232 118.0(8) . . ?
N1 C1 C2 125.7(7) . . ?
N1 C1 H1 117.1 . . ?
C2 C1 H1 117.1 . . ?
C3 C2 C1 117.8(6) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 C6 117.3(6) . . ?
C3 C4 C6 122.9(7) . . ?
N2 C5 N1 115.9(6) . . ?
N2 C5 C4 122.6(7) . . ?
N1 C5 C4 121.3(6) . . ?
C7 C6 C4 118.7(7) . . ?
C7 C6 H6 120.7 . . ?
C4 C6 H6 120.7 . . ?
C6 C7 C8 120.7(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
N2 C8 C7 122.2(6) . . ?
N2 C8 C9 117.1(6) . . ?
C7 C8 C9 120.7(7) . . ?
N3 C9 C8 122.3(7) . . ?
N3 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C15 120.5(6) . . ?
C11 C10 N3 123.8(7) . . ?
C15 C10 N3 115.7(6) . . ?
C10 C11 C12 118.9(7) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 120.2(7) . . ?
C13 C12 C16 121.2(7) . . ?
C11 C12 C16 118.5(7) . . ?
C14 C13 C12 118.9(6) . . ?
C14 C13 C17 119.3(7) . . ?
C12 C13 C17 121.8(6) . . ?
C13 C14 C15 122.5(8) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C10 119.0(7) . . ?
C14 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.6(6) . . ?
C22 C17 C13 120.3(6) . . ?
C18 C17 C13 120.1(7) . . ?
C19 C18 C17 117.3(7) . . ?
C19 C18 C23 121.7(7) . . ?
C17 C18 C23 121.0(7) . . ?
C20 C19 C18 123.1(7) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C19 C20 C21 118.8(6) . . ?
C19 C20 N4 117.6(6) . . ?
C21 C20 N4 123.6(7) . . ?
C22 C21 C20 118.2(7) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C17 C22 C21 123.0(7) . . ?
C17 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 121.0(7) . . ?
N4 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
N5 C25 C26 124.1(6) . . ?
N5 C25 C24 116.1(6) . . ?
C26 C25 C24 119.8(7) . . ?
C27 C26 C25 118.5(8) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 117.9(7) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 C30 117.2(8) . . ?
C27 C28 C30 122.9(7) . . ?
N6 C29 N5 114.9(6) . . ?
N6 C29 C28 124.1(6) . . ?
N5 C29 C28 121.0(7) . . ?
C31 C30 C28 118.1(8) . . ?
C31 C30 H30 121.0 . . ?
C28 C30 H30 121.0 . . ?
C30 C31 C32 121.1(7) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
N6 C32 C31 122.1(9) . . ?
N6 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N7 C41 C42 124.2(7) . . ?
N7 C41 H41 117.9 . . ?
C42 C41 H41 117.9 . . ?
C43 C42 C41 118.3(7) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 C44 119.2(7) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C46 123.6(7) . . ?
C43 C44 C45 118.7(7) . . ?
C46 C44 C45 117.7(6) . . ?
N8 C45 N7 117.7(6) . . ?
N8 C45 C44 121.5(7) . . ?
N7 C45 C44 120.7(6) . . ?
C47 C46 C44 119.0(7) . . ?
C47 C46 H46 120.5 . . ?
C44 C46 H46 120.5 . . ?
C46 C47 C48 119.1(8) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
N8 C48 C47 123.4(6) . . ?
N8 C48 C49 117.7(6) . . ?
C47 C48 C49 118.7(7) . . ?
N9 C49 C48 122.9(7) . . ?
N9 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
C55 C50 C51 118.5(6) . . ?
C55 C50 N9 116.1(6) . . ?
C51 C50 N9 125.2(6) . . ?
C50 C51 C52 121.5(6) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C53 118.6(6) . . ?
C51 C52 C56 119.9(6) . . ?
C53 C52 C56 121.5(6) . . ?
C54 C53 C52 119.1(6) . . ?
C54 C53 C57 118.7(6) . . ?
C52 C53 C57 122.1(6) . . ?
C55 C54 C53 122.0(7) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C54 C55 C50 120.2(7) . . ?
C54 C55 H55 119.9 . . ?
C50 C55 H55 119.9 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 120.1(6) . . ?
C62 C57 C53 118.5(6) . . ?
C58 C57 C53 121.3(5) . . ?
C59 C58 C57 117.4(6) . . ?
C59 C58 C63 121.0(6) . . ?
C57 C58 C63 121.5(6) . . ?
C60 C59 C58 122.7(7) . . ?
C60 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
C59 C60 C61 119.6(6) . . ?
C59 C60 N10 116.5(6) . . ?
C61 C60 N10 123.9(6) . . ?
C60 C61 C62 119.0(6) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C61 C62 C57 121.1(7) . . ?
C61 C62 H62 119.4 . . ?
C57 C62 H62 119.4 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N10 C64 C65 120.0(6) . . ?
N10 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
N11 C65 C66 123.4(6) . . ?
N11 C65 C64 116.7(6) . . ?
C66 C65 C64 119.9(6) . . ?
C67 C66 C65 119.2(7) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C66 C67 C68 119.3(7) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C70 C68 C69 117.9(7) . . ?
C70 C68 C67 124.9(7) . . ?
C69 C68 C67 117.3(6) . . ?
N12 C69 N11 114.4(6) . . ?
N12 C69 C68 123.0(6) . . ?
N11 C69 C68 122.6(6) . . ?
C71 C70 C68 118.9(8) . . ?
C71 C70 H70 120.5 . . ?
C68 C70 H70 120.5 . . ?
C70 C71 C72 119.6(7) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
N12 C72 C71 122.4(7) . . ?
N12 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
N13 C81 C82 124.3(8) . . ?
N13 C81 H81 117.9 . . ?
C82 C81 H81 117.9 . . ?
C83 C82 C81 117.8(8) . . ?
C83 C82 H82 121.1 . . ?
C81 C82 H82 121.1 . . ?
C82 C83 C84 119.5(8) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C83 C84 C85 118.6(7) . . ?
C83 C84 C86 123.2(7) . . ?
C85 C84 C86 118.1(7) . . ?
N13 C85 N14 115.3(6) . . ?
N13 C85 C84 121.7(7) . . ?
N14 C85 C84 122.9(7) . . ?
C87 C86 C84 119.3(8) . . ?
C87 C86 H86 120.3 . . ?
C84 C86 H86 120.3 . . ?
C86 C87 C88 119.7(7) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
N14 C88 C87 121.4(7) . . ?
N14 C88 C89 118.6(6) . . ?
C87 C88 C89 120.0(7) . . ?
N15 C89 C88 121.7(6) . . ?
N15 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C95 C90 C91 120.7(6) . . ?
C95 C90 N15 116.0(6) . . ?
C91 C90 N15 123.3(6) . . ?
C90 C91 C92 120.2(7) . . ?
C90 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C93 C92 C91 120.6(6) . . ?
C93 C92 C96 119.7(7) . . ?
C91 C92 C96 119.7(7) . . ?
C92 C93 C94 118.3(6) . . ?
C92 C93 C97 123.6(6) . . ?
C94 C93 C97 118.1(6) . . ?
C95 C94 C93 120.3(7) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C90 C95 C94 119.8(7) . . ?
C90 C95 H95 120.1 . . ?
C94 C95 H95 120.1 . . ?
C92 C96 H96A 109.5 . . ?
C92 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C92 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C102 119.6(6) . . ?
C98 C97 C93 122.7(6) . . ?
C102 C97 C93 117.7(6) . . ?
C99 C98 C97 119.3(6) . . ?
C99 C98 C103 120.9(7) . . ?
C97 C98 C103 119.9(7) . . ?
C100 C99 C98 121.0(7) . . ?
C100 C99 H99 119.5 . . ?
C98 C99 H99 119.5 . . ?
C99 C100 C101 121.0(7) . . ?
C99 C100 N16 115.2(7) . . ?
C101 C100 N16 123.8(6) . . ?
C100 C101 C102 119.2(6) . . ?
C100 C101 H101 120.4 . . ?
C102 C101 H101 120.4 . . ?
C101 C102 C97 119.9(7) . . ?
C101 C102 H102 120.1 . . ?
C97 C102 H102 120.1 . . ?
C98 C103 H10A 109.5 . . ?
C98 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C98 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
N16 C104 C105 120.8(7) . . ?
N16 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
N17 C105 C106 121.5(7) . . ?
N17 C105 C104 116.0(7) . . ?
C106 C105 C104 122.4(7) . . ?
C107 C106 C105 121.3(8) . . ?
C107 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C106 C107 C108 116.9(9) . . ?
C106 C107 H107 121.5 . . ?
C108 C107 H107 121.5 . . ?
C109 C108 C107 120.2(8) . . ?
C109 C108 C110 116.5(8) . . ?
C107 C108 C110 123.3(9) . . ?
N18 C109 N17 115.1(7) . . ?
N18 C109 C108 125.1(7) . . ?
N17 C109 C108 119.8(7) . . ?
C111 C110 C108 116.9(9) . . ?
C111 C110 H110 121.6 . . ?
C108 C110 H110 121.6 . . ?
C110 C111 C112 121.4(9) . . ?
C110 C111 H111 119.3 . . ?
C112 C111 H111 119.3 . . ?
N18 C112 C111 124.4(9) . . ?
N18 C112 H112 117.8 . . ?
C111 C112 H112 117.8 . . ?
N19 C121 C122 123.3(8) . . ?
N19 C121 H121 118.3 . . ?
C122 C121 H121 118.3 . . ?
C123 C122 C121 120.4(9) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C122 C123 C124 117.7(9) . . ?
C122 C123 H123 121.2 . . ?
C124 C123 H123 121.2 . . ?
C125 C124 C126 120.3(8) . . ?
C125 C124 C123 117.5(8) . . ?
C126 C124 C123 122.2(8) . . ?
N19 C125 N20 115.2(7) . . ?
N19 C125 C124 123.9(7) . . ?
N20 C125 C124 120.9(7) . . ?
C127 C126 C124 119.3(8) . . ?
C127 C126 H126 120.3 . . ?
C124 C126 H126 120.3 . . ?
C126 C127 C128 117.5(8) . . ?
C126 C127 H127 121.2 . . ?
C128 C127 H127 121.2 . . ?
N20 C128 C127 123.7(7) . . ?
N20 C128 C129 117.2(7) . . ?
C127 C128 C129 119.0(7) . . ?
N21 C129 C128 122.6(7) . . ?
N21 C129 H129 118.7 . . ?
C128 C129 H129 118.7 . . ?
C135 C130 C131 120.4(7) . . ?
C135 C130 N21 116.2(6) . . ?
C131 C130 N21 123.4(7) . . ?
C130 C131 C132 120.6(8) . . ?
C130 C131 H131 119.7 . . ?
C132 C131 H131 119.7 . . ?
C133 C132 C131 118.4(7) . . ?
C133 C132 C136 123.6(7) . . ?
C131 C132 C136 118.0(8) . . ?
C132 C133 C134 121.2(7) . . ?
C132 C133 C137 123.0(7) . . ?
C134 C133 C137 115.8(7) . . ?
C133 C134 C135 120.6(7) . . ?
C133 C134 H134 119.7 . . ?
C135 C134 H134 119.7 . . ?
C130 C135 C134 118.8(7) . . ?
C130 C135 H135 120.6 . . ?
C134 C135 H135 120.6 . . ?
C132 C136 H13A 109.5 . . ?
C132 C136 H13B 109.5 . . ?
H13A C136 H13B 109.5 . . ?
C132 C136 H13C 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C138 C137 C142 119.8(7) . . ?
C138 C137 C133 123.8(7) . . ?
C142 C137 C133 116.4(7) . . ?
C139 C138 C137 117.9(7) . . ?
C139 C138 C143 119.9(8) . . ?
C137 C138 C143 122.2(7) . . ?
C138 C139 C140 123.6(8) . . ?
C138 C139 H139 118.2 . . ?
C140 C139 H139 118.2 . . ?
C141 C140 C139 119.1(7) . . ?
C141 C140 N22 124.2(7) . . ?
C139 C140 N22 116.7(7) . . ?
C140 C141 C142 119.3(7) . . ?
C140 C141 H141 120.4 . . ?
C142 C141 H141 120.4 . . ?
C137 C142 C141 120.1(8) . . ?
C137 C142 H142 120.0 . . ?
C141 C142 H142 120.0 . . ?
C138 C143 H14A 109.5 . . ?
C138 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
C138 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
N22 C144 C145 119.9(7) . . ?
N22 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
N23 C145 C146 120.9(7) . . ?
N23 C145 C144 116.1(7) . . ?
C146 C145 C144 123.1(7) . . ?
C147 C146 C145 122.0(8) . . ?
C147 C146 H146 119.0 . . ?
C145 C146 H146 119.0 . . ?
C146 C147 C148 118.4(8) . . ?
C146 C147 H147 120.8 . . ?
C148 C147 H147 120.8 . . ?
C150 C148 C149 115.5(8) . . ?
C150 C148 C147 125.6(8) . . ?
C149 C148 C147 118.8(8) . . ?
N24 C149 N23 115.6(7) . . ?
N24 C149 C148 123.4(7) . . ?
N23 C149 C148 120.9(7) . . ?
C151 C150 C148 120.3(9) . . ?
C151 C150 H150 119.8 . . ?
C148 C150 H150 119.8 . . ?
C150 C151 C152 118.9(9) . . ?
C150 C151 H151 120.6 . . ?
C152 C151 H151 120.6 . . ?
N24 C152 C151 123.3(8) . . ?
N24 C152 H152 118.4 . . ?
C151 C152 H152 118.4 . . ?
N25 C161 C162 123.1(8) . . ?
N25 C161 H161 118.4 . . ?
C162 C161 H161 118.4 . . ?
C163 C162 C161 119.7(7) . . ?
C163 C162 H162 120.1 . . ?
C161 C162 H162 120.1 . . ?
C162 C163 C164 120.6(7) . . ?
C162 C163 H163 119.7 . . ?
C164 C163 H163 119.7 . . ?
C166 C164 C165 118.4(6) . . ?
C166 C164 C163 124.9(7) . . ?
C165 C164 C163 116.7(8) . . ?
N25 C165 N26 116.8(6) . . ?
N25 C165 C164 122.2(6) . . ?
N26 C165 C164 121.0(7) . . ?
C167 C166 C164 120.0(7) . . ?
C167 C166 H166 120.0 . . ?
C164 C166 H166 120.0 . . ?
C166 C167 C168 118.4(8) . . ?
C166 C167 H167 120.8 . . ?
C168 C167 H167 120.8 . . ?
N26 C168 C167 123.5(6) . . ?
N26 C168 C169 116.5(6) . . ?
C167 C168 C169 120.0(7) . . ?
N27 C169 C168 122.2(7) . . ?
N27 C169 H169 118.9 . . ?
C168 C169 H169 118.9 . . ?
C171 C170 N27 125.0(6) . . ?
C171 C170 C175 119.6(6) . . ?
N27 C170 C175 115.5(6) . . ?
C170 C171 C172 121.9(7) . . ?
C170 C171 H171 119.1 . . ?
C172 C171 H171 119.1 . . ?
C173 C172 C171 117.1(7) . . ?
C173 C172 C176 122.3(6) . . ?
C171 C172 C176 120.6(7) . . ?
C174 C173 C172 120.4(6) . . ?
C174 C173 C177 118.7(6) . . ?
C172 C173 C177 120.8(6) . . ?
C173 C174 C175 122.5(7) . . ?
C173 C174 H174 118.7 . . ?
C175 C174 H174 118.7 . . ?
C174 C175 C170 118.3(7) . . ?
C174 C175 H175 120.8 . . ?
C170 C175 H175 120.8 . . ?
C172 C176 H17A 109.5 . . ?
C172 C176 H17B 109.5 . . ?
H17A C176 H17B 109.5 . . ?
C172 C176 H17C 109.5 . . ?
H17A C176 H17C 109.5 . . ?
H17B C176 H17C 109.5 . . ?
C182 C177 C178 120.3(6) . . ?
C182 C177 C173 118.8(6) . . ?
C178 C177 C173 120.8(7) . . ?
C177 C178 C179 116.7(7) . . ?
C177 C178 C183 122.3(6) . . ?
C179 C178 C183 120.9(7) . . ?
C180 C179 C178 122.1(7) . . ?
C180 C179 H179 119.0 . . ?
C178 C179 H179 119.0 . . ?
C181 C180 C179 119.9(6) . . ?
C181 C180 N28 124.3(7) . . ?
C179 C180 N28 115.8(6) . . ?
C180 C181 C182 119.0(7) . . ?
C180 C181 H181 120.5 . . ?
C182 C181 H181 120.5 . . ?
C177 C182 C181 122.0(7) . . ?
C177 C182 H182 119.0 . . ?
C181 C182 H182 119.0 . . ?
C178 C183 H18A 109.5 . . ?
C178 C183 H18B 109.5 . . ?
H18A C183 H18B 109.5 . . ?
C178 C183 H18C 109.5 . . ?
H18A C183 H18C 109.5 . . ?
H18B C183 H18C 109.5 . . ?
N28 C184 C185 119.0(6) . . ?
N28 C184 H184 120.5 . . ?
C185 C184 H184 120.5 . . ?
N29 C185 C186 123.4(6) . . ?
N29 C185 C184 114.8(6) . . ?
C186 C185 C184 121.8(7) . . ?
C187 C186 C185 118.8(7) . . ?
C187 C186 H186 120.6 . . ?
C185 C186 H186 120.6 . . ?
C186 C187 C188 119.3(7) . . ?
C186 C187 H187 120.4 . . ?
C188 C187 H187 120.4 . . ?
C190 C188 C189 118.3(7) . . ?
C190 C188 C187 123.2(7) . . ?
C189 C188 C187 118.4(6) . . ?
N30 C189 N29 115.3(6) . . ?
N30 C189 C188 123.6(6) . . ?
N29 C189 C188 121.1(7) . . ?
C191 C190 C188 117.2(7) . . ?
C191 C190 H190 121.4 . . ?
C188 C190 H190 121.4 . . ?
C190 C191 C192 120.9(6) . . ?
C190 C191 H191 119.5 . . ?
C192 C191 H191 119.5 . . ?
N30 C192 C191 122.7(7) . . ?
N30 C192 H192 118.7 . . ?
C191 C192 H192 118.7 . . ?
N31 C201 C202 126.7(7) . . ?
N31 C201 H201 116.7 . . ?
C202 C201 H201 116.7 . . ?
C203 C202 C201 117.8(6) . . ?
C203 C202 H202 121.1 . . ?
C201 C202 H202 121.1 . . ?
C202 C203 C204 120.0(7) . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C205 C204 C203 117.8(7) . . ?
C205 C204 C206 118.9(6) . . ?
C203 C204 C206 123.2(7) . . ?
N32 C205 C204 123.2(6) . . ?
N32 C205 N31 113.8(6) . . ?
C204 C205 N31 123.0(6) . . ?
C207 C206 C204 118.7(7) . . ?
C207 C206 H206 120.6 . . ?
C204 C206 H206 120.6 . . ?
C206 C207 C208 120.0(7) . . ?
C206 C207 H207 120.0 . . ?
C208 C207 H207 120.0 . . ?
N32 C208 C207 122.3(6) . . ?
N32 C208 C209 117.1(6) . . ?
C207 C208 C209 120.6(6) . . ?
N33 C209 C208 122.4(6) . . ?
N33 C209 H209 118.8 . . ?
C208 C209 H209 118.8 . . ?
C215 C210 C211 119.2(6) . . ?
C215 C210 N33 116.5(6) . . ?
C211 C210 N33 124.2(6) . . ?
C212 C211 C210 121.7(7) . . ?
C212 C211 H211 119.1 . . ?
C210 C211 H211 119.1 . . ?
C211 C212 C213 119.6(7) . . ?
C211 C212 C216 120.8(7) . . ?
C213 C212 C216 119.6(7) . . ?
C212 C213 C214 118.7(6) . . ?
C212 C213 C217 123.4(6) . . ?
C214 C213 C217 117.8(6) . . ?
C215 C214 C213 120.8(7) . . ?
C215 C214 H214 119.6 . . ?
C213 C214 H214 119.6 . . ?
C214 C215 C210 119.9(6) . . ?
C214 C215 H215 120.1 . . ?
C210 C215 H215 120.1 . . ?
C212 C216 H21A 109.5 . . ?
C212 C216 H21B 109.5 . . ?
H21A C216 H21B 109.5 . . ?
C212 C216 H21C 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
C218 C217 C222 119.3(6) . . ?
C218 C217 C213 122.3(6) . . ?
C222 C217 C213 118.4(6) . . ?
C219 C218 C217 119.4(7) . . ?
C219 C218 C223 119.3(7) . . ?
C217 C218 C223 121.2(6) . . ?
C218 C219 C220 120.7(7) . . ?
C218 C219 H219 119.6 . . ?
C220 C219 H219 119.6 . . ?
C221 C220 C219 120.9(6) . . ?
C221 C220 N34 121.9(6) . . ?
C219 C220 N34 117.2(6) . . ?
C220 C221 C222 118.3(7) . . ?
C220 C221 H221 120.8 . . ?
C222 C221 H221 120.8 . . ?
C221 C222 C217 121.3(7) . . ?
C221 C222 H222 119.3 . . ?
C217 C222 H222 119.3 . . ?
C218 C223 H22A 109.5 . . ?
C218 C223 H22B 109.5 . . ?
H22A C223 H22B 109.5 . . ?
C218 C223 H22C 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
N34 C224 C225 120.2(7) . . ?
N34 C224 H224 119.9 . . ?
C225 C224 H224 119.9 . . ?
N35 C225 C226 123.7(7) . . ?
N35 C225 C224 114.4(6) . . ?
C226 C225 C224 121.9(8) . . ?
C227 C226 C225 117.8(8) . . ?
C227 C226 H226 121.1 . . ?
C225 C226 H226 121.1 . . ?
C226 C227 C228 121.6(8) . . ?
C226 C227 H227 119.2 . . ?
C228 C227 H227 119.2 . . ?
C227 C228 C230 125.0(8) . . ?
C227 C228 C229 117.2(7) . . ?
C230 C228 C229 117.8(9) . . ?
N36 C229 N35 115.3(7) . . ?
N36 C229 C228 123.6(7) . . ?
N35 C229 C228 121.2(8) . . ?
C231 C230 C228 118.1(9) . . ?
C231 C230 H230 121.0 . . ?
C228 C230 H230 121.0 . . ?
C230 C231 C232 122.6(8) . . ?
C230 C231 H231 118.7 . . ?
C232 C231 H231 118.7 . . ?
N36 C232 C231 119.9(10) . . ?
N36 C232 H232 120.0 . . ?
C231 C232 H232 120.0 . . ?
O1A S1A O2A 119.0(8) . . ?
O1A S1A N1A 116.4(7) . . ?
O2A S1A N1A 109.8(7) . . ?
O1A S1A C1A 106.5(7) . . ?
O2A S1A C1A 101.6(7) . . ?
N1A S1A C1A 100.5(7) . . ?
O3A S2A O4A 115.9(9) . . ?
O3A S2A N1A 114.8(9) . . ?
O4A S2A N1A 117.0(9) . . ?
O3A S2A C2A 104.1(8) . . ?
O4A S2A C2A 103.4(8) . . ?
N1A S2A C2A 98.0(7) . . ?
S1A N1A S2A 118.8(9) . . ?
F3A C1A F2A 107.2(11) . . ?
F3A C1A F1A 110.1(12) . . ?
F2A C1A F1A 110.3(12) . . ?
F3A C1A S1A 113.3(10) . . ?
F2A C1A S1A 110.2(9) . . ?
F1A C1A S1A 105.9(9) . . ?
F5A C2A F4A 112.3(12) . . ?
F5A C2A F6A 109.1(12) . . ?
F4A C2A F6A 107.3(12) . . ?
F5A C2A S2A 111.2(10) . . ?
F4A C2A S2A 108.8(9) . . ?
F6A C2A S2A 108.0(9) . . ?
O3L S2L O4L 121(2) . . ?
O3L S2L N1L 110(2) . . ?
O4L S2L N1L 99(2) . . ?
O3L S2L C2L 109.1(18) . . ?
O4L S2L C2L 104.0(19) . . ?
N1L S2L C2L 112.1(19) . . ?
O1L S1L N1L 105.7(18) . . ?
O1L S1L O2L 112.8(19) . . ?
N1L S1L O2L 101.5(18) . . ?
O1L S1L C1L 112.6(18) . . ?
N1L S1L C1L 122.0(18) . . ?
O2L S1L C1L 101.8(17) . . ?
S1L N1L S2L 128(2) . . ?
F3L C1L F1L 109(3) . . ?
F3L C1L F2L 115(3) . . ?
F1L C1L F2L 105(3) . . ?
F3L C1L S1L 110(2) . . ?
F1L C1L S1L 108(2) . . ?
F2L C1L S1L 109(2) . . ?
F4L C2L F5L 113(3) . . ?
F4L C2L F6L 100(2) . . ?
F5L C2L F6L 121(3) . . ?
F4L C2L S2L 114(2) . . ?
F5L C2L S2L 101(2) . . ?
F6L C2L S2L 109(2) . . ?
O1M S1M O2M 147(4) . . ?
O1M S1M N1M 94(3) . . ?
O2M S1M N1M 111(3) . . ?
O1M S1M C1M 101(3) . . ?
O2M S1M C1M 92(3) . . ?
N1M S1M C1M 106(3) . . ?
O4M S2M O3M 113(3) . . ?
O4M S2M N1M 105(3) . . ?
O3M S2M N1M 115(3) . . ?
O4M S2M C2M 110(3) . . ?
O3M S2M C2M 99(3) . . ?
N1M S2M C2M 114(3) . . ?
S2M N1M S1M 144(4) . . ?
F1M C1M F2M 124(4) . . ?
F1M C1M F3M 110(4) . . ?
F2M C1M F3M 106(4) . . ?
F1M C1M S1M 100(3) . . ?
F2M C1M S1M 111(3) . . ?
F3M C1M S1M 105(3) . . ?
F5M C2M F4M 114(4) . . ?
F5M C2M F6M 106(4) . . ?
F4M C2M F6M 101(4) . . ?
F5M C2M S2M 118(3) . . ?
F4M C2M S2M 111(3) . . ?
F6M C2M S2M 105(3) . . ?
O2B S1B O1B 116.9(3) . . ?
O2B S1B N1B 112.6(4) . . ?
O1B S1B N1B 115.9(4) . . ?
O2B S1B C1B 103.8(4) . . ?
O1B S1B C1B 106.2(4) . . ?
N1B S1B C1B 98.7(4) . . ?
O4B S2B O3B 119.5(4) . . ?
O4B S2B N1B 107.6(3) . . ?
O3B S2B N1B 115.9(4) . . ?
O4B S2B C2B 104.9(5) . . ?
O3B S2B C2B 103.1(4) . . ?
N1B S2B C2B 103.8(5) . . ?
S2B N1B S1B 127.6(4) . . ?
F2B C1B F3B 108.5(7) . . ?
F2B C1B F1B 106.0(8) . . ?
F3B C1B F1B 106.2(7) . . ?
F2B C1B S1B 113.4(7) . . ?
F3B C1B S1B 112.9(7) . . ?
F1B C1B S1B 109.2(6) . . ?
F4B C2B F5B 107.9(9) . . ?
F4B C2B F6B 108.0(8) . . ?
F5B C2B F6B 105.2(9) . . ?
F4B C2B S2B 112.9(9) . . ?
F5B C2B S2B 111.7(7) . . ?
F6B C2B S2B 110.8(8) . . ?
O1C S1C N1C 123.1(12) . . ?
O1C S1C O2C 117.2(12) . . ?
N1C S1C O2C 104.3(12) . . ?
O1C S1C C1C 100.6(13) . . ?
N1C S1C C1C 105.6(12) . . ?
O2C S1C C1C 103.7(12) . . ?
O3C S2C O4C 122.7(9) . . ?
O3C S2C N1C 113.4(9) . . ?
O4C S2C N1C 109.7(10) . . ?
O3C S2C C2C 106.3(10) . . ?
O4C S2C C2C 105.1(9) . . ?
N1C S2C C2C 95.6(9) . . ?
S1C N1C S2C 119.7(11) . . ?
F1C C1C F3C 112.2(19) . . ?
F1C C1C F2C 93.0(16) . . ?
F3C C1C F2C 112.4(18) . . ?
F1C C1C S1C 111.5(17) . . ?
F3C C1C S1C 116.2(17) . . ?
F2C C1C S1C 109.1(16) . . ?
F4C C2C F5C 107.0(15) . . ?
F4C C2C F6C 109.9(14) . . ?
F5C C2C F6C 102.7(14) . . ?
F4C C2C S2C 111.7(12) . . ?
F5C C2C S2C 114.1(13) . . ?
F6C C2C S2C 111.0(13) . . ?
O3I S2I O4I 117.1(15) . . ?
O3I S2I N1I 113.0(14) . . ?
O4I S2I N1I 116.7(15) . . ?
O3I S2I C2I 99.6(13) . . ?
O4I S2I C2I 103.1(13) . . ?
N1I S2I C2I 104.0(14) . . ?
O2I S1I O1I 120(2) . . ?
O2I S1I N1I 105.1(19) . . ?
O1I S1I N1I 116(2) . . ?
O2I S1I C1I 110.4(19) . . ?
O1I S1I C1I 99.6(16) . . ?
N1I S1I C1I 103.7(15) . . ?
S2I N1I S1I 126.0(18) . . ?
F2I C1I F3I 118(2) . . ?
F2I C1I F1I 106(2) . . ?
F3I C1I F1I 104(2) . . ?
F2I C1I S1I 116(2) . . ?
F3I C1I S1I 105.9(19) . . ?
F1I C1I S1I 105.9(18) . . ?
F5I C2I F6I 106.0(19) . . ?
F5I C2I F4I 112.7(18) . . ?
F6I C2I F4I 100.9(16) . . ?
F5I C2I S2I 110.6(15) . . ?
F6I C2I S2I 111.9(16) . . ?
F4I C2I S2I 114.2(16) . . ?
O2D S1D O1D 132.0(11) . . ?
O2D S1D N1D 117.6(9) . . ?
O1D S1D N1D 101.1(10) . . ?
O2D S1D C1D 107.6(12) . . ?
O1D S1D C1D 100.9(13) . . ?
N1D S1D C1D 87.5(12) . . ?
O4D S2D O3D 114.6(9) . . ?
O4D S2D N1D 112.1(9) . . ?
O3D S2D N1D 118.3(9) . . ?
O4D S2D C2D 105.7(9) . . ?
O3D S2D C2D 89.8(11) . . ?
N1D S2D C2D 113.7(10) . . ?
S2D N1D S1D 125.1(11) . . ?
F3D C1D F1D 120(3) . . ?
F3D C1D S1D 128(2) . . ?
F1D C1D S1D 110.5(19) . . ?
F3D C1D F2D 99(2) . . ?
F1D C1D F2D 86.5(16) . . ?
S1D C1D F2D 92.3(15) . . ?
F5D C2D F6D 116(2) . . ?
F5D C2D F4D 109.0(18) . . ?
F6D C2D F4D 102.5(18) . . ?
F5D C2D S2D 113.6(17) . . ?
F6D C2D S2D 114.1(15) . . ?
F4D C2D S2D 99.5(14) . . ?
O1J S1J O2J 99(2) . . ?
O1J S1J N1J 127(2) . . ?
O2J S1J N1J 79.9(19) . . ?
O1J S1J C1J 118(2) . . ?
O2J S1J C1J 104(2) . . ?
N1J S1J C1J 114(2) . . ?
O3J S2J O4J 102(2) . . ?
O3J S2J N1J 131(2) . . ?
O4J S2J N1J 103(2) . . ?
O3J S2J C2J 109(2) . . ?
O4J S2J C2J 110(2) . . ?
N1J S2J C2J 101.8(17) . . ?
S2J N1J S1J 117(2) . . ?
F2J C1J F1J 104(3) . . ?
F2J C1J F3J 112(3) . . ?
F1J C1J F3J 116(3) . . ?
F2J C1J S1J 110(2) . . ?
F1J C1J S1J 111(2) . . ?
F3J C1J S1J 103(2) . . ?
F5J C2J F4J 106(3) . . ?
F5J C2J F6J 115(3) . . ?
F4J C2J F6J 95(3) . . ?
F5J C2J S2J 115(3) . . ?
F4J C2J S2J 120(3) . . ?
F6J C2J S2J 103(2) . . ?
O2K S1K O1K 135(3) . . ?
O2K S1K N1K 111(2) . . ?
O1K S1K N1K 103(3) . . ?
O2K S1K C1K 105(2) . . ?
O1K S1K C1K 99(2) . . ?
N1K S1K C1K 96.3(16) . . ?
O3K S2K O4K 118(3) . . ?
O3K S2K N1K 105(3) . . ?
O4K S2K N1K 128(2) . . ?
O3K S2K C2K 107(3) . . ?
O4K S2K C2K 95(2) . . ?
N1K S2K C2K 100.8(18) . . ?
S2K N1K S1K 122(2) . . ?
C2K F5K C14Z 125(4) . 2_757 ?
F3K C1K F1K 115(3) . . ?
F3K C1K F2K 116(4) . . ?
F1K C1K F2K 100(3) . . ?
F3K C1K S1K 103(2) . . ?
F1K C1K S1K 120(3) . . ?
F2K C1K S1K 103(3) . . ?
F5K C2K F6K 110(4) . . ?
F5K C2K F4K 105(3) . . ?
F6K C2K F4K 111(4) . . ?
F5K C2K S2K 121(3) . . ?
F6K C2K S2K 104(3) . . ?
F4K C2K S2K 107(3) . . ?
O1E S1E O2E 110.2(9) . . ?
O1E S1E N1E 102.6(10) . . ?
O2E S1E N1E 125.3(10) . . ?
O1E S1E C1E 102.7(10) . . ?
O2E S1E C1E 104.8(10) . . ?
N1E S1E C1E 109.2(11) . . ?
O4E S2E O3E 125.4(11) . . ?
O4E S2E N1E 104.5(11) . . ?
O3E S2E N1E 115.4(10) . . ?
O4E S2E C2E 107.8(11) . . ?
O3E S2E C2E 102.7(9) . . ?
N1E S2E C2E 97.3(10) . . ?
S1E N1E S2E 124.6(12) . . ?
F3E C1E F1E 107(2) . . ?
F3E C1E F2E 112(2) . . ?
F1E C1E F2E 108.2(19) . . ?
F3E C1E S1E 112.5(16) . . ?
F1E C1E S1E 108.4(16) . . ?
F2E C1E S1E 108.2(15) . . ?
F4E C2E F5E 111.6(19) . . ?
F4E C2E F6E 115.3(19) . . ?
F5E C2E F6E 110.1(17) . . ?
F4E C2E S2E 106.7(15) . . ?
F5E C2E S2E 107.9(14) . . ?
F6E C2E S2E 104.6(14) . . ?
O4G S2G O3G 113.9(19) . . ?
O4G S2G N1G 120.9(18) . . ?
O3G S2G N1G 122.8(17) . . ?
O4G S2G C2G 91.7(17) . . ?
O3G S2G C2G 92.9(15) . . ?
N1G S2G C2G 100.2(16) . . ?
O2G S1G O1G 107.1(18) . . ?
O2G S1G N1G 113.2(16) . . ?
O1G S1G N1G 105.3(16) . . ?
O2G S1G C1G 116.4(17) . . ?
O1G S1G C1G 102.9(16) . . ?
N1G S1G C1G 110.7(16) . . ?
S2G N1G S1G 117.4(17) . . ?
F1G C1G F2G 94(2) . . ?
F1G C1G F3G 100(3) . . ?
F2G C1G F3G 109(2) . . ?
F1G C1G S1G 104(2) . . ?
F2G C1G S1G 140(3) . . ?
F3G C1G S1G 102.4(19) . . ?
F4G C2G F5G 118(3) . . ?
F4G C2G F6G 118(3) . . ?
F5G C2G F6G 92(3) . . ?
F4G C2G S2G 113(2) . . ?
F5G C2G S2G 110(2) . . ?
F6G C2G S2G 102(2) . . ?
O2F S1F O1F 107.4(17) . . ?
O2F S1F N1F 130.9(17) . . ?
O1F S1F N1F 117.1(17) . . ?
O2F S1F C1F 86.3(14) . . ?
O1F S1F C1F 106.8(15) . . ?
N1F S1F C1F 99.2(14) . . ?
O3F S2F N1F 111.1(16) . . ?
O3F S2F O4F 111.2(15) . . ?
N1F S2F O4F 127.0(17) . . ?
O3F S2F C2F 105.3(14) . . ?
N1F S2F C2F 115.6(16) . . ?
O4F S2F C2F 81.7(14) . . ?
S2F N1F S1F 135(2) . . ?
F1F C1F F2F 119(2) . . ?
F1F C1F F3F 108(2) . . ?
F2F C1F F3F 109(2) . . ?
F1F C1F S1F 103.3(18) . . ?
F2F C1F S1F 107.7(18) . . ?
F3F C1F S1F 109.7(19) . . ?
F4F C2F F6F 139(3) . . ?
F4F C2F F5F 101(2) . . ?
F6F C2F F5F 109(3) . . ?
F4F C2F S2F 102(2) . . ?
F6F C2F S2F 97.0(19) . . ?
F5F C2F S2F 103(2) . . ?
O1H S1H O2H 112(2) . . ?
O1H S1H N1H 115(2) . . ?
O2H S1H N1H 99.9(17) . . ?
O1H S1H C1H 109(2) . . ?
O2H S1H C1H 102.2(18) . . ?
N1H S1H C1H 118(2) . . ?
O4H S2H O3H 130(3) . . ?
O4H S2H N1H 122(2) . . ?
O3H S2H N1H 100(2) . . ?
O4H S2H C2H 81.3(19) . . ?
O3H S2H C2H 97(2) . . ?
N1H S2H C2H 125(2) . . ?
S1H N1H S2H 108.9(19) . . ?
F3H C1H F1H 116(3) . . ?
F3H C1H F2H 104(3) . . ?
F1H C1H F2H 94(3) . . ?
F3H C1H S1H 112(2) . . ?
F1H C1H S1H 118(3) . . ?
F2H C1H S1H 110(2) . . ?
F5H C2H F6H 110(3) . . ?
F5H C2H F4H 94(3) . . ?
F6H C2H F4H 99(3) . . ?
F5H C2H S2H 123(3) . . ?
F6H C2H S2H 119(3) . . ?
F4H C2H S2H 104(3) . . ?
N1S C1S C2S 176.5(11) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 176(2) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 162(2) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N4S C7S C8S 160(2) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N5S C9S C10S 167(3) . . ?
N6S C11S C12S 172(2) . . ?
N7X C13X C14X 165(4) . . ?
N7S C13S C14S 167(4) . . ?
N7Z C13Z C14Z 165(5) . . ?
C55S O2S C56S 115(4) . . ?
C56S C57S H57A 109.5 . . ?
C56S C57S H57B 109.5 . . ?
H57A C57S H57B 109.5 . . ?
C56S C57S H57C 109.5 . . ?
H57A C57S H57C 109.5 . . ?
H57B C57S H57C 109.5 . . ?
O2S C56S C57S 104(3) . . ?
O2S C56S H56D 111.0 . . ?
C57S C56S H56D 111.0 . . ?
O2S C56S H56E 111.0 . . ?
C57S C56S H56E 111.0 . . ?
H56D C56S H56E 109.0 . . ?
O2S C55S C54S 118(4) . . ?
O2S C55S H55A 107.8 . . ?
C54S C55S H55A 107.8 . . ?
O2S C55S H55B 107.8 . . ?
C54S C55S H55B 107.8 . . ?
H55A C55S H55B 107.2 . . ?
C55S C54S H54A 109.5 . . ?
C55S C54S H54B 109.5 . . ?
H54A C54S H54B 109.5 . . ?
C55S C54S H54C 109.5 . . ?
H54A C54S H54C 109.5 . . ?
H54B C54S H54C 109.5 . . ?
C56X C57X H57D 109.5 . . ?
C56X C57X H57E 109.5 . . ?
H57D C57X H57E 109.5 . . ?
C56X C57X H57F 109.5 . . ?
H57D C57X H57F 109.5 . . ?
H57E C57X H57F 109.5 . . ?
C57X C56X O2X 146(4) . . ?
C57X C56X H56F 100.2 . . ?
O2X C56X H56F 100.2 . . ?
C57X C56X H56G 100.2 . . ?
O2X C56X H56G 100.2 . . ?
H56F C56X H56G 104.2 . . ?
C55X O2X C56X 123(3) . . ?
O2X C55X C54X 110(3) . . ?
O2X C55X H55C 109.7 . . ?
C54X C55X H55C 109.7 . . ?
O2X C55X H55D 109.7 . . ?
C54X C55X H55D 109.7 . . ?
H55C C55X H55D 108.2 . . ?
C55X C54X H54D 109.5 . . ?
C55X C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C55X C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
O1S C51S C50S 104.1(18) . . ?
O1S C51S H51A 110.9 . . ?
C50S C51S H51A 110.9 . . ?
O1S C51S H51B 110.9 . . ?
C50S C51S H51B 110.9 . . ?
H51A C51S H51B 109.0 . . ?
C52S C53S H53A 109.5 . . ?
C52S C53S H53B 109.5 . . ?
H53A C53S H53B 109.5 . . ?
C52S C53S H53C 109.5 . . ?
H53A C53S H53C 109.5 . . ?
H53B C53S H53C 109.5 . . ?
O1S C52S C53S 112(3) . . ?
O1S C52S H52A 109.2 . . ?
C53S C52S H52A 109.2 . . ?
O1S C52S H52B 109.2 . . ?
C53S C52S H52B 109.2 . . ?
H52A C52S H52B 107.9 . . ?
C52S O1S C51S 119(2) . . ?
C51S C50S H50A 109.5 . . ?
C51S C50S H50B 109.5 . . ?
H50A C50S H50B 109.5 . . ?
C51S C50S H50C 109.5 . . ?
H50A C50S H50C 109.5 . . ?
H50B C50S H50C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.388(6) . ?
Ag1 N7 2.408(6) . ?
Ag1 N13 2.417(6) . ?
Ag1 I1 2.8769(6) . ?
Ag1 Ag4 2.9717(7) . ?
Ag1 Ag3 2.9890(8) . ?
Ag1 Ag2 2.9980(8) . ?
Ag2 N23 2.290(6) . ?
Ag2 N2 2.379(6) . ?
Ag2 N3 2.424(6) . ?
Ag2 I1 2.8505(8) . ?
Ag3 N35 2.254(6) . ?
Ag3 N14 2.341(6) . ?
Ag3 N15 2.390(5) . ?
Ag3 I1 2.8610(7) . ?
Ag4 N29 2.264(6) . ?
Ag4 N8 2.357(6) . ?
Ag4 N9 2.448(6) . ?
Ag4 I1 2.7847(6) . ?
Ag5 N25 2.390(6) . ?
Ag5 N31 2.391(6) . ?
Ag5 N19 2.429(6) . ?
Ag5 I2 2.8555(6) . ?
Ag5 Ag6 2.9639(7) . ?
Ag5 Ag8 2.9725(8) . ?
Ag5 Ag7 3.0000(7) . ?
Ag6 N17 2.271(6) . ?
Ag6 N32 2.339(5) . ?
Ag6 N33 2.428(5) . ?
Ag6 I2 2.8018(7) . ?
Ag7 N5 2.251(6) . ?
Ag7 N20 2.359(6) . ?
Ag7 N21 2.434(6) . ?
Ag7 I2 2.8417(7) . ?
Ag8 N11 2.254(6) . ?
Ag8 N26 2.361(5) . ?
Ag8 N27 2.432(6) . ?
Ag8 I2 2.8206(7) . ?
N1 C1 1.319(8) . ?
N1 C5 1.391(9) . ?
N2 C8 1.322(9) . ?
N2 C5 1.368(8) . ?
N3 C9 1.256(9) . ?
N3 C10 1.446(8) . ?
N4 C24 1.248(9) . ?
N4 C20 1.433(8) . ?
N5 C25 1.300(9) . ?
N5 C29 1.383(8) . ?
N6 C32 1.326(9) . ?
N6 C29 1.340(10) . ?
N7 C41 1.311(8) . ?
N7 C45 1.368(9) . ?
N8 C48 1.307(9) . ?
N8 C45 1.349(8) . ?
N9 C49 1.273(9) . ?
N9 C50 1.411(8) . ?
N10 C64 1.270(8) . ?
N10 C60 1.427(8) . ?
N11 C65 1.326(8) . ?
N11 C69 1.372(8) . ?
N12 C72 1.321(9) . ?
N12 C69 1.351(9) . ?
N13 C81 1.287(9) . ?
N13 C85 1.355(9) . ?
N14 C88 1.349(9) . ?
N14 C85 1.369(9) . ?
N15 C89 1.249(9) . ?
N15 C90 1.460(9) . ?
N16 C104 1.267(9) . ?
N16 C100 1.455(9) . ?
N17 C105 1.300(9) . ?
N17 C109 1.382(9) . ?
N18 C112 1.340(11) . ?
N18 C109 1.342(10) . ?
N19 C121 1.342(10) . ?
N19 C125 1.346(9) . ?
N20 C128 1.315(9) . ?
N20 C125 1.368(9) . ?
N21 C129 1.265(10) . ?
N21 C130 1.441(9) . ?
N22 C144 1.263(9) . ?
N22 C140 1.438(10) . ?
N23 C145 1.347(9) . ?
N23 C149 1.383(10) . ?
N24 C152 1.283(11) . ?
N24 C149 1.346(10) . ?
N25 C161 1.314(8) . ?
N25 C165 1.368(9) . ?
N26 C168 1.325(9) . ?
N26 C165 1.373(8) . ?
N27 C169 1.272(9) . ?
N27 C170 1.401(8) . ?
N28 C184 1.273(9) . ?
N28 C180 1.437(8) . ?
N29 C185 1.317(9) . ?
N29 C189 1.385(8) . ?
N30 C192 1.326(8) . ?
N30 C189 1.337(9) . ?
N31 C201 1.326(8) . ?
N31 C205 1.397(8) . ?
N32 C208 1.359(8) . ?
N32 C205 1.361(8) . ?
N33 C209 1.267(9) . ?
N33 C210 1.445(8) . ?
N34 C224 1.245(9) . ?
N34 C220 1.456(8) . ?
N35 C225 1.325(10) . ?
N35 C229 1.361(9) . ?
N36 C229 1.337(11) . ?
N36 C232 1.345(10) . ?
C1 C2 1.425(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.350(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(10) . ?
C4 C6 1.421(11) . ?
C6 C7 1.363(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.473(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(10) . ?
C10 C15 1.388(11) . ?
C11 C12 1.409(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(11) . ?
C12 C16 1.498(12) . ?
C13 C14 1.356(11) . ?
C13 C17 1.516(9) . ?
C14 C15 1.372(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.379(11) . ?
C17 C18 1.406(10) . ?
C18 C19 1.392(10) . ?
C18 C23 1.501(12) . ?
C19 C20 1.390(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(10) . ?
C21 C22 1.382(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.489(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.427(10) . ?
C26 C27 1.385(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(10) . ?
C28 C30 1.443(10) . ?
C30 C31 1.316(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.431(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C41 C42 1.426(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.364(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.412(10) . ?
C43 H43 0.9500 . ?
C44 C46 1.415(11) . ?
C44 C45 1.433(10) . ?
C46 C47 1.362(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.412(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.475(10) . ?
C49 H49 0.9500 . ?
C50 C55 1.393(10) . ?
C50 C51 1.397(9) . ?
C51 C52 1.401(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.407(9) . ?
C52 C56 1.511(10) . ?
C53 C54 1.385(10) . ?
C53 C57 1.517(8) . ?
C54 C55 1.370(9) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.390(9) . ?
C57 C58 1.395(9) . ?
C58 C59 1.392(9) . ?
C58 C63 1.510(9) . ?
C59 C60 1.372(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(10) . ?
C61 C62 1.388(9) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.490(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.408(11) . ?
C66 C67 1.372(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.432(11) . ?
C67 H67 0.9500 . ?
C68 C70 1.406(10) . ?
C68 C69 1.411(10) . ?
C70 C71 1.356(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.429(12) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C81 C82 1.400(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.353(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.383(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(11) . ?
C84 C86 1.398(11) . ?
C86 C87 1.388(12) . ?
C86 H86 0.9500 . ?
C87 C88 1.398(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.437(10) . ?
C89 H89 0.9500 . ?
C90 C95 1.360(10) . ?
C90 C91 1.377(10) . ?
C91 C92 1.386(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.384(10) . ?
C92 C96 1.549(10) . ?
C93 C94 1.407(9) . ?
C93 C97 1.511(10) . ?
C94 C95 1.397(10) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.392(10) . ?
C97 C102 1.404(9) . ?
C98 C99 1.384(10) . ?
C98 C103 1.520(10) . ?
C99 C100 1.369(10) . ?
C99 H99 0.9500 . ?
C100 C101 1.371(10) . ?
C101 C102 1.403(9) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 C105 1.479(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.396(11) . ?
C106 C107 1.371(11) . ?
C106 H106 0.9500 . ?
C107 C108 1.402(13) . ?
C107 H107 0.9500 . ?
C108 C109 1.397(12) . ?
C108 C110 1.453(12) . ?
C110 C111 1.357(14) . ?
C110 H110 0.9500 . ?
C111 C112 1.358(13) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C121 C122 1.378(12) . ?
C121 H121 0.9500 . ?
C122 C123 1.337(13) . ?
C122 H122 0.9500 . ?
C123 C124 1.452(12) . ?
C123 H123 0.9500 . ?
C124 C125 1.369(11) . ?
C124 C126 1.374(12) . ?
C126 C127 1.371(13) . ?
C126 H126 0.9500 . ?
C127 C128 1.398(11) . ?
C127 H127 0.9500 . ?
C128 C129 1.496(11) . ?
C129 H129 0.9500 . ?
C130 C135 1.377(10) . ?
C130 C131 1.395(11) . ?
C131 C132 1.403(11) . ?
C131 H131 0.9500 . ?
C132 C133 1.375(11) . ?
C132 C136 1.516(12) . ?
C133 C134 1.379(11) . ?
C133 C137 1.534(10) . ?
C134 C135 1.403(10) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C137 C138 1.392(11) . ?
C137 C142 1.410(11) . ?
C138 C139 1.376(11) . ?
C138 C143 1.496(11) . ?
C139 C140 1.384(10) . ?
C139 H139 0.9500 . ?
C140 C141 1.369(11) . ?
C141 C142 1.419(10) . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C143 H14A 0.9800 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C144 C145 1.452(10) . ?
C144 H144 0.9500 . ?
C145 C146 1.430(11) . ?
C146 C147 1.333(12) . ?
C146 H146 0.9500 . ?
C147 C148 1.429(12) . ?
C147 H147 0.9500 . ?
C148 C150 1.405(12) . ?
C148 C149 1.427(12) . ?
C150 C151 1.348(13) . ?
C150 H150 0.9500 . ?
C151 C152 1.420(13) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C161 C162 1.419(10) . ?
C161 H161 0.9500 . ?
C162 C163 1.302(11) . ?
C162 H162 0.9500 . ?
C163 C164 1.417(10) . ?
C163 H163 0.9500 . ?
C164 C166 1.392(12) . ?
C164 C165 1.413(10) . ?
C166 C167 1.377(11) . ?
C166 H166 0.9500 . ?
C167 C168 1.393(10) . ?
C167 H167 0.9500 . ?
C168 C169 1.474(10) . ?
C169 H169 0.9500 . ?
C170 C171 1.377(10) . ?
C170 C175 1.405(10) . ?
C171 C172 1.436(10) . ?
C171 H171 0.9500 . ?
C172 C173 1.397(10) . ?
C172 C176 1.492(12) . ?
C173 C174 1.371(10) . ?
C173 C177 1.517(9) . ?
C174 C175 1.393(9) . ?
C174 H174 0.9500 . ?
C175 H175 0.9500 . ?
C176 H17A 0.9800 . ?
C176 H17B 0.9800 . ?
C176 H17C 0.9800 . ?
C177 C182 1.372(10) . ?
C177 C178 1.405(10) . ?
C178 C179 1.409(9) . ?
C178 C183 1.482(11) . ?
C179 C180 1.384(10) . ?
C179 H179 0.9500 . ?
C180 C181 1.370(10) . ?
C181 C182 1.386(9) . ?
C181 H181 0.9500 . ?
C182 H182 0.9500 . ?
C183 H18A 0.9800 . ?
C183 H18B 0.9800 . ?
C183 H18C 0.9800 . ?
C184 C185 1.497(9) . ?
C184 H184 0.9500 . ?
C185 C186 1.416(10) . ?
C186 C187 1.367(10) . ?
C186 H186 0.9500 . ?
C187 C188 1.422(11) . ?
C187 H187 0.9500 . ?
C188 C190 1.401(9) . ?
C188 C189 1.410(10) . ?
C190 C191 1.360(11) . ?
C190 H190 0.9500 . ?
C191 C192 1.403(11) . ?
C191 H191 0.9500 . ?
C192 H192 0.9500 . ?
C201 C202 1.393(10) . ?
C201 H201 0.9500 . ?
C202 C203 1.339(11) . ?
C202 H202 0.9500 . ?
C203 C204 1.427(10) . ?
C203 H203 0.9500 . ?
C204 C205 1.382(10) . ?
C204 C206 1.427(10) . ?
C206 C207 1.338(10) . ?
C206 H206 0.9500 . ?
C207 C208 1.424(10) . ?
C207 H207 0.9500 . ?
C208 C209 1.451(10) . ?
C209 H209 0.9500 . ?
C210 C215 1.383(10) . ?
C210 C211 1.390(9) . ?
C211 C212 1.354(10) . ?
C211 H211 0.9500 . ?
C212 C213 1.393(10) . ?
C212 C216 1.538(11) . ?
C213 C214 1.410(9) . ?
C213 C217 1.501(9) . ?
C214 C215 1.362(9) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C216 H21A 0.9800 . ?
C216 H21B 0.9800 . ?
C216 H21C 0.9800 . ?
C217 C218 1.394(10) . ?
C217 C222 1.398(10) . ?
C218 C219 1.377(10) . ?
C218 C223 1.506(11) . ?
C219 C220 1.393(10) . ?
C219 H219 0.9500 . ?
C220 C221 1.380(10) . ?
C221 C222 1.393(10) . ?
C221 H221 0.9500 . ?
C222 H222 0.9500 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C224 C225 1.510(10) . ?
C224 H224 0.9500 . ?
C225 C226 1.404(10) . ?
C226 C227 1.352(11) . ?
C226 H226 0.9500 . ?
C227 C228 1.383(13) . ?
C227 H227 0.9500 . ?
C228 C230 1.401(12) . ?
C228 C229 1.435(11) . ?
C230 C231 1.325(14) . ?
C230 H230 0.9500 . ?
C231 C232 1.446(14) . ?
C231 H231 0.9500 . ?
C232 H232 0.9500 . ?
S1A O1A 1.433(9) . ?
S1A O2A 1.451(9) . ?
S1A N1A 1.614(9) . ?
S1A C1A 1.828(9) . ?
S2A O3A 1.443(9) . ?
S2A O4A 1.448(10) . ?
S2A N1A 1.621(10) . ?
S2A C2A 1.821(9) . ?
F1A C1A 1.379(14) . ?
F2A C1A 1.358(14) . ?
F3A C1A 1.295(14) . ?
F4A C2A 1.319(13) . ?
F5A C2A 1.316(14) . ?
F6A C2A 1.332(14) . ?
S2L O3L 1.44(2) . ?
S2L O4L 1.47(2) . ?
S2L N1L 1.59(2) . ?
S2L C2L 1.77(2) . ?
S1L O1L 1.43(2) . ?
S1L N1L 1.57(2) . ?
S1L O2L 1.57(2) . ?
S1L C1L 1.75(2) . ?
F5L C2L 1.32(2) . ?
F4L C2L 1.31(3) . ?
F6L C2L 1.36(2) . ?
F3L C1L 1.28(2) . ?
F1L C1L 1.38(3) . ?
F2L C1L 1.38(3) . ?
S1M O1M 1.42(3) . ?
S1M O2M 1.43(3) . ?
S1M N1M 1.68(3) . ?
S1M C1M 1.88(3) . ?
S2M O4M 1.43(3) . ?
S2M O3M 1.44(3) . ?
S2M N1M 1.65(3) . ?
S2M C2M 1.82(3) . ?
F6M C2M 1.33(3) . ?
F5M C2M 1.31(3) . ?
F4M C2M 1.32(3) . ?
C1M F1M 1.32(3) . ?
C1M F2M 1.33(3) . ?
C1M F3M 1.33(3) . ?
S1B O2B 1.426(6) . ?
S1B O1B 1.429(5) . ?
S1B N1B 1.576(7) . ?
S1B C1B 1.773(11) . ?
S2B O4B 1.418(6) . ?
S2B O3B 1.434(6) . ?
S2B N1B 1.565(8) . ?
S2B C2B 1.802(12) . ?
F1B C1B 1.348(10) . ?
F2B C1B 1.329(11) . ?
F3B C1B 1.329(10) . ?
F4B C2B 1.296(13) . ?
F5B C2B 1.347(11) . ?
F6B C2B 1.357(12) . ?
S1C O1C 1.457(17) . ?
S1C N1C 1.492(19) . ?
S1C O2C 1.532(18) . ?
S1C C1C 1.72(2) . ?
S2C O3C 1.424(15) . ?
S2C O4C 1.457(15) . ?
S2C N1C 1.594(17) . ?
S2C C2C 1.787(19) . ?
F1C C1C 1.33(2) . ?
F2C C1C 1.49(2) . ?
F3C C1C 1.35(2) . ?
F4C C2C 1.284(18) . ?
F5C C2C 1.30(2) . ?
F6C C2C 1.338(19) . ?
S2I O3I 1.434(19) . ?
S2I O4I 1.453(19) . ?
S2I N1I 1.64(2) . ?
S2I C2I 1.83(2) . ?
S1I O2I 1.41(2) . ?
S1I O1I 1.41(2) . ?
S1I N1I 1.68(2) . ?
S1I C1I 1.88(2) . ?
F4I C2I 1.34(2) . ?
F5I C2I 1.33(2) . ?
F6I C2I 1.34(2) . ?
F1I C1I 1.35(3) . ?
F2I C1I 1.30(2) . ?
F3I C1I 1.34(3) . ?
S1D O2D 1.395(14) . ?
S1D O1D 1.549(17) . ?
S1D N1D 1.559(16) . ?
S1D C1D 1.77(3) . ?
S2D O4D 1.383(12) . ?
S2D O3D 1.464(16) . ?
S2D N1D 1.520(17) . ?
S2D C2D 1.84(2) . ?
F1D C1D 1.45(3) . ?
F2D C1D 1.82(3) . ?
F3D C1D 1.10(3) . ?
F4D C2D 1.57(3) . ?
F5D C2D 1.23(2) . ?
F6D C2D 1.29(2) . ?
S1J O1J 1.40(2) . ?
S1J O2J 1.56(3) . ?
S1J N1J 1.58(2) . ?
S1J C1J 1.80(2) . ?
S2J O3J 1.37(2) . ?
S2J O4J 1.50(2) . ?
S2J N1J 1.52(2) . ?
S2J C2J 1.82(2) . ?
F3J C1J 1.36(3) . ?
F1J C1J 1.35(3) . ?
F2J C1J 1.34(3) . ?
F2J F2H 1.75(4) 2_757 ?
F6J C2J 1.35(3) . ?
F4J C2J 1.31(3) . ?
F5J C2J 1.28(3) . ?
S1K O2K 1.38(2) . ?
S1K O1K 1.46(3) . ?
S1K N1K 1.67(2) . ?
S1K C1K 1.89(2) . ?
S2K O3K 1.41(3) . ?
S2K O4K 1.44(2) . ?
S2K N1K 1.62(2) . ?
S2K C2K 1.91(2) . ?
F4K C2K 1.36(3) . ?
F3K C1K 1.30(3) . ?
F2K C1K 1.33(3) . ?
F1K C1K 1.30(3) . ?
F5K C2K 1.30(3) . ?
F5K C14Z 1.83(6) 2_757 ?
F6K C2K 1.30(3) . ?
S1E O1E 1.430(12) . ?
S1E O2E 1.449(13) . ?
S1E N1E 1.529(16) . ?
S1E C1E 1.893(19) . ?
S2E O4E 1.397(15) . ?
S2E O3E 1.404(13) . ?
S2E N1E 1.614(16) . ?
S2E C2E 1.853(19) . ?
F1E C1E 1.25(2) . ?
F4E C2E 1.30(2) . ?
F2E C1E 1.34(2) . ?
F3E C1E 1.24(2) . ?
F5E C2E 1.34(2) . ?
F6E C2E 1.41(2) . ?
S2G O4G 1.43(2) . ?
S2G O3G 1.58(2) . ?
S2G N1G 1.60(2) . ?
S2G C2G 1.88(2) . ?
S1G O2G 1.44(2) . ?
S1G O1G 1.57(2) . ?
S1G N1G 1.67(2) . ?
S1G C1G 1.84(2) . ?
F1G C1G 1.33(3) . ?
F2G C1G 1.36(2) . ?
F3G C1G 1.41(3) . ?
F4G C2G 1.25(2) . ?
F6G C2G 1.34(3) . ?
F5G C2G 1.25(3) . ?
S1F O2F 1.368(19) . ?
S1F O1F 1.383(17) . ?
S1F N1F 1.627(19) . ?
S1F C1F 1.83(2) . ?
S2F O3F 1.513(17) . ?
S2F N1F 1.54(2) . ?
S2F O4F 1.543(18) . ?
S2F C2F 1.87(2) . ?
F4F C2F 1.26(2) . ?
F1F C1F 1.27(2) . ?
F5F C2F 1.39(2) . ?
F2F C1F 1.31(2) . ?
F6F C2F 1.32(2) . ?
F3F C1F 1.33(2) . ?
S1H O1H 1.41(2) . ?
S1H O2H 1.51(2) . ?
S1H N1H 1.64(2) . ?
S1H C1H 1.82(2) . ?
S2H O4H 1.44(2) . ?
S2H O3H 1.47(2) . ?
S2H N1H 1.66(2) . ?
S2H C2H 1.90(2) . ?
F3H C1H 1.24(3) . ?
F1H C1H 1.33(3) . ?
F2H C1H 1.37(3) . ?
F4H C2H 1.39(3) . ?
F6H C2H 1.37(3) . ?
F5H C2H 1.29(3) . ?
N1S C1S 1.154(12) . ?
C1S C2S 1.416(13) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.133(19) . ?
C3S C4S 1.44(2) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.26(2) . ?
C5S C6S 1.45(2) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N4S C7S 1.101(18) . ?
C7S C8S 1.64(2) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
N5S C9S 1.03(3) . ?
C9S C10S 1.40(4) . ?
N6S C11S 1.106(19) . ?
C11S C12S 1.28(2) . ?
N7X C13X 1.184(16) . ?
C14X C13X 1.469(16) . ?
N7S C13S 1.167(17) . ?
C13S C14S 1.457(17) . ?
N7Z C13Z 1.137(17) . ?
C13Z C14Z 1.472(17) . ?
O2S C55S 1.37(3) . ?
O2S C56S 1.47(3) . ?
C57S C56S 1.58(4) . ?
C57S H57A 0.9800 . ?
C57S H57B 0.9800 . ?
C57S H57C 0.9800 . ?
C56S H56D 0.9900 . ?
C56S H56E 0.9900 . ?
C55S C54S 1.41(4) . ?
C55S H55A 0.9900 . ?
C55S H55B 0.9900 . ?
C54S H54A 0.9800 . ?
C54S H54B 0.9800 . ?
C54S H54C 0.9800 . ?
C57X C56X 1.37(3) . ?
C57X H57D 0.9800 . ?
C57X H57E 0.9800 . ?
C57X H57F 0.9800 . ?
C56X O2X 1.43(2) . ?
C56X H56F 0.9900 . ?
C56X H56G 0.9900 . ?
O2X C55X 1.41(3) . ?
C55X C54X 1.48(3) . ?
C55X H55C 0.9900 . ?
C55X H55D 0.9900 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C51S O1S 1.45(2) . ?
C51S C50S 1.48(3) . ?
C51S H51A 0.9900 . ?
C51S H51B 0.9900 . ?
C53S C52S 1.45(3) . ?
C53S H53A 0.9800 . ?
C53S H53B 0.9800 . ?
C53S H53C 0.9800 . ?
C52S O1S 1.36(3) . ?
C52S H52A 0.9900 . ?
C52S H52B 0.9900 . ?
C50S H50A 0.9800 . ?
C50S H50B 0.9800 . ?
C50S H50C 0.9800 . ?
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
C5 N1 C1 C2 0.9(10) . . . . ?
Ag1 N1 C1 C2 -164.7(6) . . . . ?
N1 C1 C2 C3 3.1(11) . . . . ?
C1 C2 C3 C4 -1.9(11) . . . . ?
C2 C3 C4 C5 -3.1(11) . . . . ?
C2 C3 C4 C6 179.1(7) . . . . ?
C8 N2 C5 N1 175.4(6) . . . . ?
Ag2 N2 C5 N1 -20.6(8) . . . . ?
C8 N2 C5 C4 0.3(10) . . . . ?
Ag2 N2 C5 C4 164.3(5) . . . . ?
C1 N1 C5 N2 178.7(6) . . . . ?
Ag1 N1 C5 N2 -17.3(8) . . . . ?
C1 N1 C5 C4 -6.2(9) . . . . ?
Ag1 N1 C5 C4 157.9(5) . . . . ?
C3 C4 C5 N2 -177.8(7) . . . . ?
C6 C4 C5 N2 0.2(10) . . . . ?
C3 C4 C5 N1 7.4(10) . . . . ?
C6 C4 C5 N1 -174.6(6) . . . . ?
C5 C4 C6 C7 -1.0(11) . . . . ?
C3 C4 C6 C7 176.8(8) . . . . ?
C4 C6 C7 C8 1.4(12) . . . . ?
C5 N2 C8 C7 0.0(10) . . . . ?
Ag2 N2 C8 C7 -165.4(6) . . . . ?
C5 N2 C8 C9 -179.8(6) . . . . ?
Ag2 N2 C8 C9 14.8(8) . . . . ?
C6 C7 C8 N2 -0.9(12) . . . . ?
C6 C7 C8 C9 178.9(7) . . . . ?
C10 N3 C9 C8 176.3(7) . . . . ?
Ag2 N3 C9 C8 -2.2(9) . . . . ?
N2 C8 C9 N3 -8.7(11) . . . . ?
C7 C8 C9 N3 171.5(7) . . . . ?
C9 N3 C10 C11 21.3(11) . . . . ?
Ag2 N3 C10 C11 -160.3(6) . . . . ?
C9 N3 C10 C15 -158.7(7) . . . . ?
Ag2 N3 C10 C15 19.6(9) . . . . ?
C15 C10 C11 C12 2.1(12) . . . . ?
N3 C10 C11 C12 -178.0(7) . . . . ?
C10 C11 C12 C13 -0.7(12) . . . . ?
C10 C11 C12 C16 -179.0(9) . . . . ?
C11 C12 C13 C14 -0.2(12) . . . . ?
C16 C12 C13 C14 178.0(9) . . . . ?
C11 C12 C13 C17 178.5(7) . . . . ?
C16 C12 C13 C17 -3.3(13) . . . . ?
C12 C13 C14 C15 -0.2(13) . . . . ?
C17 C13 C14 C15 -178.9(8) . . . . ?
C13 C14 C15 C10 1.6(13) . . . . ?
C11 C10 C15 C14 -2.5(12) . . . . ?
N3 C10 C15 C14 177.5(7) . . . . ?
C14 C13 C17 C22 88.5(10) . . . . ?
C12 C13 C17 C22 -90.2(10) . . . . ?
C14 C13 C17 C18 -88.2(10) . . . . ?
C12 C13 C17 C18 93.2(10) . . . . ?
C22 C17 C18 C19 0.8(12) . . . . ?
C13 C17 C18 C19 177.5(7) . . . . ?
C22 C17 C18 C23 -178.2(8) . . . . ?
C13 C17 C18 C23 -1.5(12) . . . . ?
C17 C18 C19 C20 -2.5(13) . . . . ?
C23 C18 C19 C20 176.5(9) . . . . ?
C18 C19 C20 C21 3.6(13) . . . . ?
C18 C19 C20 N4 -179.8(8) . . . . ?
C24 N4 C20 C19 151.6(8) . . . . ?
C24 N4 C20 C21 -32.0(11) . . . . ?
C19 C20 C21 C22 -2.8(12) . . . . ?
N4 C20 C21 C22 -179.2(7) . . . . ?
C18 C17 C22 C21 -0.3(12) . . . . ?
C13 C17 C22 C21 -177.0(7) . . . . ?
C20 C21 C22 C17 1.3(12) . . . . ?
C20 N4 C24 C25 179.5(7) . . . . ?
C29 N5 C25 C26 1.2(11) . . . . ?
Ag7 N5 C25 C26 173.7(6) . . . . ?
C29 N5 C25 C24 -178.3(6) . . . . ?
Ag7 N5 C25 C24 -5.7(9) . . . . ?
N4 C24 C25 N5 170.1(7) . . . . ?
N4 C24 C25 C26 -9.4(11) . . . . ?
N5 C25 C26 C27 1.0(12) . . . . ?
C24 C25 C26 C27 -179.6(7) . . . . ?
C25 C26 C27 C28 -1.3(12) . . . . ?
C26 C27 C28 C29 -0.5(12) . . . . ?
C26 C27 C28 C30 179.5(8) . . . . ?
C32 N6 C29 N5 178.5(6) . . . . ?
C32 N6 C29 C28 0.1(11) . . . . ?
C25 N5 C29 N6 178.5(6) . . . . ?
Ag7 N5 C29 N6 4.7(7) . . . . ?
C25 N5 C29 C28 -3.0(10) . . . . ?
Ag7 N5 C29 C28 -176.8(5) . . . . ?
C27 C28 C29 N6 -178.9(7) . . . . ?
C30 C28 C29 N6 1.1(11) . . . . ?
C27 C28 C29 N5 2.7(11) . . . . ?
C30 C28 C29 N5 -177.2(7) . . . . ?
C29 C28 C30 C31 -1.1(12) . . . . ?
C27 C28 C30 C31 179.0(8) . . . . ?
C28 C30 C31 C32 -0.1(13) . . . . ?
C29 N6 C32 C31 -1.4(11) . . . . ?
C30 C31 C32 N6 1.5(13) . . . . ?
C45 N7 C41 C42 0.7(11) . . . . ?
Ag1 N7 C41 C42 -179.2(6) . . . . ?
N7 C41 C42 C43 1.4(12) . . . . ?
C41 C42 C43 C44 0.2(12) . . . . ?
C42 C43 C44 C46 179.3(8) . . . . ?
C42 C43 C44 C45 -3.6(11) . . . . ?
C48 N8 C45 N7 175.8(6) . . . . ?
Ag4 N8 C45 N7 -27.3(8) . . . . ?
C48 N8 C45 C44 -1.8(10) . . . . ?
Ag4 N8 C45 C44 155.1(5) . . . . ?
C41 N7 C45 N8 178.1(6) . . . . ?
Ag1 N7 C45 N8 -2.1(9) . . . . ?
C41 N7 C45 C44 -4.2(10) . . . . ?
Ag1 N7 C45 C44 175.6(5) . . . . ?
C43 C44 C45 N8 -176.7(7) . . . . ?
C46 C44 C45 N8 0.6(11) . . . . ?
C43 C44 C45 N7 5.7(10) . . . . ?
C46 C44 C45 N7 -177.0(7) . . . . ?
C43 C44 C46 C47 178.1(8) . . . . ?
C45 C44 C46 C47 1.0(12) . . . . ?
C44 C46 C47 C48 -1.3(13) . . . . ?
C45 N8 C48 C47 1.4(11) . . . . ?
Ag4 N8 C48 C47 -157.2(6) . . . . ?
C45 N8 C48 C49 178.1(6) . . . . ?
Ag4 N8 C48 C49 19.4(8) . . . . ?
C46 C47 C48 N8 0.1(13) . . . . ?
C46 C47 C48 C49 -176.5(8) . . . . ?
C50 N9 C49 C48 176.5(6) . . . . ?
Ag4 N9 C49 C48 -1.1(9) . . . . ?
N8 C48 C49 N9 -12.7(11) . . . . ?
C47 C48 C49 N9 164.1(7) . . . . ?
C49 N9 C50 C55 -163.2(7) . . . . ?
Ag4 N9 C50 C55 14.0(8) . . . . ?
C49 N9 C50 C51 13.8(10) . . . . ?
Ag4 N9 C50 C51 -169.0(5) . . . . ?
C55 C50 C51 C52 1.2(10) . . . . ?
N9 C50 C51 C52 -175.7(6) . . . . ?
C50 C51 C52 C53 -2.2(9) . . . . ?
C50 C51 C52 C56 177.9(6) . . . . ?
C51 C52 C53 C54 1.7(9) . . . . ?
C56 C52 C53 C54 -178.4(6) . . . . ?
C51 C52 C53 C57 179.1(6) . . . . ?
C56 C52 C53 C57 -1.0(10) . . . . ?
C52 C53 C54 C55 -0.2(10) . . . . ?
C57 C53 C54 C55 -177.7(6) . . . . ?
C53 C54 C55 C50 -0.9(11) . . . . ?
C51 C50 C55 C54 0.4(10) . . . . ?
N9 C50 C55 C54 177.6(6) . . . . ?
C54 C53 C57 C62 78.8(9) . . . . ?
C52 C53 C57 C62 -98.6(8) . . . . ?
C54 C53 C57 C58 -97.4(8) . . . . ?
C52 C53 C57 C58 85.2(9) . . . . ?
C62 C57 C58 C59 -0.5(10) . . . . ?
C53 C57 C58 C59 175.6(6) . . . . ?
C62 C57 C58 C63 -179.1(7) . . . . ?
C53 C57 C58 C63 -3.0(10) . . . . ?
C57 C58 C59 C60 -1.0(11) . . . . ?
C63 C58 C59 C60 177.6(7) . . . . ?
C58 C59 C60 C61 2.2(11) . . . . ?
C58 C59 C60 N10 -178.9(7) . . . . ?
C64 N10 C60 C59 152.0(7) . . . . ?
C64 N10 C60 C61 -29.1(11) . . . . ?
C59 C60 C61 C62 -1.8(11) . . . . ?
N10 C60 C61 C62 179.3(7) . . . . ?
C60 C61 C62 C57 0.4(11) . . . . ?
C58 C57 C62 C61 0.8(11) . . . . ?
C53 C57 C62 C61 -175.4(7) . . . . ?
C60 N10 C64 C65 -177.5(7) . . . . ?
C69 N11 C65 C66 0.3(12) . . . . ?
Ag8 N11 C65 C66 172.0(7) . . . . ?
C69 N11 C65 C64 -177.0(7) . . . . ?
Ag8 N11 C65 C64 -5.3(11) . . . . ?
N10 C64 C65 N11 174.7(7) . . . . ?
N10 C64 C65 C66 -2.7(13) . . . . ?
N11 C65 C66 C67 0.7(16) . . . . ?
C64 C65 C66 C67 177.9(10) . . . . ?
C65 C66 C67 C68 -1.4(17) . . . . ?
C66 C67 C68 C70 -178.1(11) . . . . ?
C66 C67 C68 C69 1.1(16) . . . . ?
C72 N12 C69 N11 -179.2(7) . . . . ?
C72 N12 C69 C68 1.2(12) . . . . ?
C65 N11 C69 N12 180.0(7) . . . . ?
Ag8 N11 C69 N12 6.8(8) . . . . ?
C65 N11 C69 C68 -0.5(11) . . . . ?
Ag8 N11 C69 C68 -173.6(7) . . . . ?
C70 C68 C69 N12 -1.4(14) . . . . ?
C67 C68 C69 N12 179.3(9) . . . . ?
C70 C68 C69 N11 179.1(8) . . . . ?
C67 C68 C69 N11 -0.2(13) . . . . ?
C69 C68 C70 C71 1.9(15) . . . . ?
C67 C68 C70 C71 -178.8(11) . . . . ?
C68 C70 C71 C72 -2.3(16) . . . . ?
C69 N12 C72 C71 -1.6(12) . . . . ?
C70 C71 C72 N12 2.2(15) . . . . ?
C85 N13 C81 C82 0.2(14) . . . . ?
Ag1 N13 C81 C82 -168.9(8) . . . . ?
N13 C81 C82 C83 2.0(16) . . . . ?
C81 C82 C83 C84 -1.0(15) . . . . ?
C82 C83 C84 C85 -1.9(14) . . . . ?
C82 C83 C84 C86 -179.2(10) . . . . ?
C81 N13 C85 N14 179.3(7) . . . . ?
Ag1 N13 C85 N14 -12.8(10) . . . . ?
C81 N13 C85 C84 -3.4(12) . . . . ?
Ag1 N13 C85 C84 164.5(6) . . . . ?
C88 N14 C85 N13 176.5(7) . . . . ?
Ag3 N14 C85 N13 -24.7(9) . . . . ?
C88 N14 C85 C84 -0.7(11) . . . . ?
Ag3 N14 C85 C84 158.1(6) . . . . ?
C83 C84 C85 N13 4.3(13) . . . . ?
C86 C84 C85 N13 -178.3(8) . . . . ?
C83 C84 C85 N14 -178.7(8) . . . . ?
C86 C84 C85 N14 -1.3(13) . . . . ?
C83 C84 C86 C87 -179.5(9) . . . . ?
C85 C84 C86 C87 3.2(14) . . . . ?
C84 C86 C87 C88 -3.3(14) . . . . ?
C85 N14 C88 C87 0.7(11) . . . . ?
Ag3 N14 C88 C87 -161.0(6) . . . . ?
C85 N14 C88 C89 -179.4(6) . . . . ?
Ag3 N14 C88 C89 19.0(8) . . . . ?
C86 C87 C88 N14 1.3(13) . . . . ?
C86 C87 C88 C89 -178.6(8) . . . . ?
C90 N15 C89 C88 178.5(6) . . . . ?
Ag3 N15 C89 C88 -1.3(8) . . . . ?
N14 C88 C89 N15 -12.5(10) . . . . ?
C87 C88 C89 N15 167.4(7) . . . . ?
C89 N15 C90 C95 -154.7(7) . . . . ?
Ag3 N15 C90 C95 25.1(8) . . . . ?
C89 N15 C90 C91 23.5(10) . . . . ?
Ag3 N15 C90 C91 -156.7(5) . . . . ?
C95 C90 C91 C92 1.6(11) . . . . ?
N15 C90 C91 C92 -176.5(7) . . . . ?
C90 C91 C92 C93 -0.6(11) . . . . ?
C90 C91 C92 C96 179.0(8) . . . . ?
C91 C92 C93 C94 -1.4(11) . . . . ?
C96 C92 C93 C94 179.0(8) . . . . ?
C91 C92 C93 C97 178.1(7) . . . . ?
C96 C92 C93 C97 -1.6(11) . . . . ?
C92 C93 C94 C95 2.4(11) . . . . ?
C97 C93 C94 C95 -177.1(7) . . . . ?
C91 C90 C95 C94 -0.6(11) . . . . ?
N15 C90 C95 C94 177.6(6) . . . . ?
C93 C94 C95 C90 -1.4(11) . . . . ?
C92 C93 C97 C98 80.6(10) . . . . ?
C94 C93 C97 C98 -99.9(8) . . . . ?
C92 C93 C97 C102 -100.3(8) . . . . ?
C94 C93 C97 C102 79.1(9) . . . . ?
C102 C97 C98 C99 -0.8(10) . . . . ?
C93 C97 C98 C99 178.2(6) . . . . ?
C102 C97 C98 C103 178.6(7) . . . . ?
C93 C97 C98 C103 -2.4(11) . . . . ?
C97 C98 C99 C100 -1.1(11) . . . . ?
C103 C98 C99 C100 179.5(7) . . . . ?
C98 C99 C100 C101 2.4(11) . . . . ?
C98 C99 C100 N16 -176.4(6) . . . . ?
C104 N16 C100 C99 148.9(7) . . . . ?
C104 N16 C100 C101 -29.9(11) . . . . ?
C99 C100 C101 C102 -1.7(11) . . . . ?
N16 C100 C101 C102 177.0(6) . . . . ?
C100 C101 C102 C97 -0.3(10) . . . . ?
C98 C97 C102 C101 1.5(10) . . . . ?
C93 C97 C102 C101 -177.6(6) . . . . ?
C100 N16 C104 C105 -178.5(6) . . . . ?
C109 N17 C105 C106 2.9(11) . . . . ?
Ag6 N17 C105 C106 173.3(6) . . . . ?
C109 N17 C105 C104 -175.4(6) . . . . ?
Ag6 N17 C105 C104 -5.1(10) . . . . ?
N16 C104 C105 N17 178.0(7) . . . . ?
N16 C104 C105 C106 -0.3(12) . . . . ?
N17 C105 C106 C107 -1.5(13) . . . . ?
C104 C105 C106 C107 176.7(9) . . . . ?
C105 C106 C107 C108 1.0(14) . . . . ?
C106 C107 C108 C109 -2.1(15) . . . . ?
C106 C107 C108 C110 -179.5(10) . . . . ?
C112 N18 C109 N17 177.2(7) . . . . ?
C112 N18 C109 C108 0.6(13) . . . . ?
C105 N17 C109 N18 179.3(7) . . . . ?
Ag6 N17 C109 N18 7.6(8) . . . . ?
C105 N17 C109 C108 -3.9(11) . . . . ?
Ag6 N17 C109 C108 -175.6(6) . . . . ?
C107 C108 C109 N18 180.0(9) . . . . ?
C110 C108 C109 N18 -2.4(14) . . . . ?
C107 C108 C109 N17 3.5(13) . . . . ?
C110 C108 C109 N17 -178.9(8) . . . . ?
C109 C108 C110 C111 3.4(15) . . . . ?
C107 C108 C110 C111 -179.1(11) . . . . ?
C108 C110 C111 C112 -2.8(17) . . . . ?
C109 N18 C112 C111 0.2(14) . . . . ?
C110 C111 C112 N18 1.1(18) . . . . ?
C125 N19 C121 C122 1.1(12) . . . . ?
Ag5 N19 C121 C122 -162.9(7) . . . . ?
N19 C121 C122 C123 4.5(16) . . . . ?
C121 C122 C123 C124 -7.1(17) . . . . ?
C122 C123 C124 C125 4.4(15) . . . . ?
C122 C123 C124 C126 -177.7(11) . . . . ?
C121 N19 C125 N20 176.3(6) . . . . ?
Ag5 N19 C125 N20 -21.9(9) . . . . ?
C121 N19 C125 C124 -3.9(11) . . . . ?
Ag5 N19 C125 C124 157.9(6) . . . . ?
C128 N20 C125 N19 177.5(6) . . . . ?
Ag7 N20 C125 N19 -16.7(8) . . . . ?
C128 N20 C125 C124 -2.3(10) . . . . ?
Ag7 N20 C125 C124 163.5(6) . . . . ?
C126 C124 C125 N19 -176.8(9) . . . . ?
C123 C124 C125 N19 1.2(13) . . . . ?
C126 C124 C125 N20 3.0(13) . . . . ?
C123 C124 C125 N20 -179.0(8) . . . . ?
C125 C124 C126 C127 -1.2(15) . . . . ?
C123 C124 C126 C127 -179.1(10) . . . . ?
C124 C126 C127 C128 -1.2(15) . . . . ?
C125 N20 C128 C127 -0.2(11) . . . . ?
Ag7 N20 C128 C127 -167.4(7) . . . . ?
C125 N20 C128 C129 -178.2(6) . . . . ?
Ag7 N20 C128 C129 14.6(8) . . . . ?
C126 C127 C128 N20 1.9(13) . . . . ?
C126 C127 C128 C129 179.9(8) . . . . ?
C130 N21 C129 C128 176.7(6) . . . . ?
Ag7 N21 C129 C128 -3.3(9) . . . . ?
N20 C128 C129 N21 -7.7(11) . . . . ?
C127 C128 C129 N21 174.2(8) . . . . ?
C129 N21 C130 C135 -147.7(7) . . . . ?
Ag7 N21 C130 C135 32.2(9) . . . . ?
C129 N21 C130 C131 31.4(11) . . . . ?
Ag7 N21 C130 C131 -148.7(6) . . . . ?
C135 C130 C131 C132 1.3(12) . . . . ?
N21 C130 C131 C132 -177.7(7) . . . . ?
C130 C131 C132 C133 0.5(12) . . . . ?
C130 C131 C132 C136 179.6(8) . . . . ?
C131 C132 C133 C134 -1.9(12) . . . . ?
C136 C132 C133 C134 179.1(8) . . . . ?
C131 C132 C133 C137 177.1(7) . . . . ?
C136 C132 C133 C137 -2.0(13) . . . . ?
C132 C133 C134 C135 1.4(12) . . . . ?
C137 C133 C134 C135 -177.6(7) . . . . ?
C131 C130 C135 C134 -1.8(11) . . . . ?
N21 C130 C135 C134 177.3(6) . . . . ?
C133 C134 C135 C130 0.5(11) . . . . ?
C132 C133 C137 C138 74.7(11) . . . . ?
C134 C133 C137 C138 -106.3(9) . . . . ?
C132 C133 C137 C142 -106.3(9) . . . . ?
C134 C133 C137 C142 72.7(9) . . . . ?
C142 C137 C138 C139 -1.8(12) . . . . ?
C133 C137 C138 C139 177.1(7) . . . . ?
C142 C137 C138 C143 179.8(8) . . . . ?
C133 C137 C138 C143 -1.3(13) . . . . ?
C137 C138 C139 C140 -2.8(13) . . . . ?
C143 C138 C139 C140 175.6(8) . . . . ?
C138 C139 C140 C141 5.4(13) . . . . ?
C138 C139 C140 N22 -176.2(8) . . . . ?
C144 N22 C140 C141 -26.4(12) . . . . ?
C144 N22 C140 C139 155.2(8) . . . . ?
C139 C140 C141 C142 -3.2(12) . . . . ?
N22 C140 C141 C142 178.5(7) . . . . ?
C138 C137 C142 C141 3.8(12) . . . . ?
C133 C137 C142 C141 -175.2(7) . . . . ?
C140 C141 C142 C137 -1.2(12) . . . . ?
C140 N22 C144 C145 -176.9(7) . . . . ?
C149 N23 C145 C146 1.6(11) . . . . ?
Ag2 N23 C145 C146 168.9(6) . . . . ?
C149 N23 C145 C144 -177.0(7) . . . . ?
Ag2 N23 C145 C144 -9.7(11) . . . . ?
N22 C144 C145 N23 172.3(7) . . . . ?
N22 C144 C145 C146 -6.2(12) . . . . ?
N23 C145 C146 C147 -0.1(14) . . . . ?
C144 C145 C146 C147 178.4(9) . . . . ?
C145 C146 C147 C148 -1.1(15) . . . . ?
C146 C147 C148 C150 -175.1(10) . . . . ?
C146 C147 C148 C149 0.8(14) . . . . ?
C152 N24 C149 N23 -179.1(8) . . . . ?
C152 N24 C149 C148 0.4(13) . . . . ?
C145 N23 C149 N24 177.7(7) . . . . ?
Ag2 N23 C149 N24 7.8(9) . . . . ?
C145 N23 C149 C148 -1.8(12) . . . . ?
Ag2 N23 C149 C148 -171.8(7) . . . . ?
C150 C148 C149 N24 -2.6(13) . . . . ?
C147 C148 C149 N24 -178.9(9) . . . . ?
C150 C148 C149 N23 176.9(8) . . . . ?
C147 C148 C149 N23 0.7(13) . . . . ?
C149 C148 C150 C151 1.4(15) . . . . ?
C147 C148 C150 C151 177.3(10) . . . . ?
C148 C150 C151 C152 1.8(17) . . . . ?
C149 N24 C152 C151 3.1(15) . . . . ?
C150 C151 C152 N24 -4.3(17) . . . . ?
C165 N25 C161 C162 0.3(10) . . . . ?
Ag5 N25 C161 C162 -166.8(6) . . . . ?
N25 C161 C162 C163 1.0(12) . . . . ?
C161 C162 C163 C164 0.8(13) . . . . ?
C162 C163 C164 C166 178.9(9) . . . . ?
C162 C163 C164 C165 -3.7(12) . . . . ?
C161 N25 C165 N26 177.2(6) . . . . ?
Ag5 N25 C165 N26 -17.7(8) . . . . ?
C161 N25 C165 C164 -3.4(10) . . . . ?
Ag5 N25 C165 C164 161.8(5) . . . . ?
C168 N26 C165 N25 178.2(6) . . . . ?
Ag8 N26 C165 N25 -18.1(8) . . . . ?
C168 N26 C165 C164 -1.2(10) . . . . ?
Ag8 N26 C165 C164 162.4(5) . . . . ?
C166 C164 C165 N25 -177.4(7) . . . . ?
C163 C164 C165 N25 5.1(11) . . . . ?
C166 C164 C165 N26 2.1(11) . . . . ?
C163 C164 C165 N26 -175.5(7) . . . . ?
C165 C164 C166 C167 -0.8(14) . . . . ?
C163 C164 C166 C167 176.5(9) . . . . ?
C164 C166 C167 C168 -1.2(14) . . . . ?
C165 N26 C168 C167 -0.9(11) . . . . ?
Ag8 N26 C168 C167 -165.7(6) . . . . ?
C165 N26 C168 C169 -179.1(6) . . . . ?
Ag8 N26 C168 C169 16.1(8) . . . . ?
C166 C167 C168 N26 2.1(13) . . . . ?
C166 C167 C168 C169 -179.8(8) . . . . ?
C170 N27 C169 C168 177.9(7) . . . . ?
Ag8 N27 C169 C168 -0.4(9) . . . . ?
N26 C168 C169 N27 -10.7(11) . . . . ?
C167 C168 C169 N27 171.0(8) . . . . ?
C169 N27 C170 C171 31.3(11) . . . . ?
Ag8 N27 C170 C171 -150.5(6) . . . . ?
C169 N27 C170 C175 -150.0(7) . . . . ?
Ag8 N27 C170 C175 28.2(8) . . . . ?
N27 C170 C171 C172 -178.0(8) . . . . ?
C175 C170 C171 C172 3.3(12) . . . . ?
C170 C171 C172 C173 -2.8(13) . . . . ?
C170 C171 C172 C176 179.0(9) . . . . ?
C171 C172 C173 C174 3.0(12) . . . . ?
C176 C172 C173 C174 -178.8(9) . . . . ?
C171 C172 C173 C177 178.5(7) . . . . ?
C176 C172 C173 C177 -3.3(13) . . . . ?
C172 C173 C174 C175 -4.1(12) . . . . ?
C177 C173 C174 C175 -179.7(7) . . . . ?
C173 C174 C175 C170 4.5(12) . . . . ?
C171 C170 C175 C174 -4.0(11) . . . . ?
N27 C170 C175 C174 177.2(7) . . . . ?
C174 C173 C177 C182 75.5(10) . . . . ?
C172 C173 C177 C182 -100.1(9) . . . . ?
C174 C173 C177 C178 -99.6(9) . . . . ?
C172 C173 C177 C178 84.8(10) . . . . ?
C182 C177 C178 C179 1.8(11) . . . . ?
C173 C177 C178 C179 176.8(7) . . . . ?
C182 C177 C178 C183 -177.2(8) . . . . ?
C173 C177 C178 C183 -2.2(12) . . . . ?
C177 C178 C179 C180 -1.6(12) . . . . ?
C183 C178 C179 C180 177.5(8) . . . . ?
C178 C179 C180 C181 1.0(12) . . . . ?
C178 C179 C180 N28 -178.5(7) . . . . ?
C184 N28 C180 C181 -25.9(11) . . . . ?
C184 N28 C180 C179 153.7(7) . . . . ?
C179 C180 C181 C182 -0.6(12) . . . . ?
N28 C180 C181 C182 178.9(7) . . . . ?
C178 C177 C182 C181 -1.5(12) . . . . ?
C173 C177 C182 C181 -176.6(7) . . . . ?
C180 C181 C182 C177 0.8(12) . . . . ?
C180 N28 C184 C185 -178.2(6) . . . . ?
C189 N29 C185 C186 0.8(10) . . . . ?
Ag4 N29 C185 C186 171.5(5) . . . . ?
C189 N29 C185 C184 179.3(6) . . . . ?
Ag4 N29 C185 C184 -10.0(9) . . . . ?
N28 C184 C185 N29 167.3(7) . . . . ?
N28 C184 C185 C186 -14.2(11) . . . . ?
N29 C185 C186 C187 -3.6(12) . . . . ?
C184 C185 C186 C187 177.9(7) . . . . ?
C185 C186 C187 C188 5.2(12) . . . . ?
C186 C187 C188 C190 175.1(8) . . . . ?
C186 C187 C188 C189 -4.1(11) . . . . ?
C192 N30 C189 N29 178.3(6) . . . . ?
C192 N30 C189 C188 -4.1(10) . . . . ?
C185 N29 C189 N30 177.9(6) . . . . ?
Ag4 N29 C189 N30 5.8(7) . . . . ?
C185 N29 C189 C188 0.3(10) . . . . ?
Ag4 N29 C189 C188 -171.9(5) . . . . ?
C190 C188 C189 N30 4.7(11) . . . . ?
C187 C188 C189 N30 -176.1(7) . . . . ?
C190 C188 C189 N29 -177.9(7) . . . . ?
C187 C188 C189 N29 1.3(10) . . . . ?
C189 C188 C190 C191 -1.9(11) . . . . ?
C187 C188 C190 C191 179.0(7) . . . . ?
C188 C190 C191 C192 -1.0(11) . . . . ?
C189 N30 C192 C191 1.0(11) . . . . ?
C190 C191 C192 N30 1.6(12) . . . . ?
C205 N31 C201 C202 -0.6(12) . . . . ?
Ag5 N31 C201 C202 -170.3(7) . . . . ?
N31 C201 C202 C203 1.0(14) . . . . ?
C201 C202 C203 C204 0.9(13) . . . . ?
C202 C203 C204 C205 -3.0(13) . . . . ?
C202 C203 C204 C206 179.7(9) . . . . ?
C208 N32 C205 C204 1.6(11) . . . . ?
Ag6 N32 C205 C204 158.7(6) . . . . ?
C208 N32 C205 N31 180.0(6) . . . . ?
Ag6 N32 C205 N31 -23.0(8) . . . . ?
C203 C204 C205 N32 -178.2(7) . . . . ?
C206 C204 C205 N32 -0.8(12) . . . . ?
C203 C204 C205 N31 3.6(12) . . . . ?
C206 C204 C205 N31 -179.0(7) . . . . ?
C201 N31 C205 N32 179.8(7) . . . . ?
Ag5 N31 C205 N32 -11.9(9) . . . . ?
C201 N31 C205 C204 -1.8(11) . . . . ?
Ag5 N31 C205 C204 166.4(6) . . . . ?
C205 C204 C206 C207 -0.3(13) . . . . ?
C203 C204 C206 C207 176.9(9) . . . . ?
C204 C206 C207 C208 0.5(13) . . . . ?
C205 N32 C208 C207 -1.4(11) . . . . ?
Ag6 N32 C208 C207 -161.1(6) . . . . ?
C205 N32 C208 C209 -179.7(7) . . . . ?
Ag6 N32 C208 C209 20.6(8) . . . . ?
C206 C207 C208 N32 0.3(13) . . . . ?
C206 C207 C208 C209 178.6(8) . . . . ?
C210 N33 C209 C208 176.9(7) . . . . ?
Ag6 N33 C209 C208 -2.8(10) . . . . ?
N32 C208 C209 N33 -12.2(12) . . . . ?
C207 C208 C209 N33 169.5(8) . . . . ?
C209 N33 C210 C215 -149.2(7) . . . . ?
Ag6 N33 C210 C215 30.5(9) . . . . ?
C209 N33 C210 C211 28.7(11) . . . . ?
Ag6 N33 C210 C211 -151.6(6) . . . . ?
C215 C210 C211 C212 -0.4(12) . . . . ?
N33 C210 C211 C212 -178.3(7) . . . . ?
C210 C211 C212 C213 1.4(12) . . . . ?
C210 C211 C212 C216 -179.4(8) . . . . ?
C211 C212 C213 C214 -2.3(12) . . . . ?
C216 C212 C213 C214 178.5(8) . . . . ?
C211 C212 C213 C217 177.9(7) . . . . ?
C216 C212 C213 C217 -1.3(12) . . . . ?
C212 C213 C214 C215 2.3(11) . . . . ?
C217 C213 C214 C215 -177.9(7) . . . . ?
C213 C214 C215 C210 -1.3(11) . . . . ?
C211 C210 C215 C214 0.3(11) . . . . ?
N33 C210 C215 C214 178.4(7) . . . . ?
C212 C213 C217 C218 78.9(9) . . . . ?
C214 C213 C217 C218 -100.8(9) . . . . ?
C212 C213 C217 C222 -100.3(9) . . . . ?
C214 C213 C217 C222 80.0(8) . . . . ?
C222 C217 C218 C219 0.4(10) . . . . ?
C213 C217 C218 C219 -178.8(7) . . . . ?
C222 C217 C218 C223 -177.2(7) . . . . ?
C213 C217 C218 C223 3.5(11) . . . . ?
C217 C218 C219 C220 -0.1(11) . . . . ?
C223 C218 C219 C220 177.6(7) . . . . ?
C218 C219 C220 C221 -0.9(11) . . . . ?
C218 C219 C220 N34 179.8(7) . . . . ?
C224 N34 C220 C221 -31.8(10) . . . . ?
C224 N34 C220 C219 147.6(7) . . . . ?
C219 C220 C221 C222 1.4(11) . . . . ?
N34 C220 C221 C222 -179.3(7) . . . . ?
C220 C221 C222 C217 -1.0(11) . . . . ?
C218 C217 C222 C221 0.2(11) . . . . ?
C213 C217 C222 C221 179.4(7) . . . . ?
C220 N34 C224 C225 -177.1(6) . . . . ?
C229 N35 C225 C226 4.6(11) . . . . ?
Ag3 N35 C225 C226 -175.6(5) . . . . ?
C229 N35 C225 C224 -175.0(6) . . . . ?
Ag3 N35 C225 C224 4.9(9) . . . . ?
N34 C224 C225 N35 154.9(7) . . . . ?
N34 C224 C225 C226 -24.6(11) . . . . ?
N35 C225 C226 C227 -3.1(11) . . . . ?
C224 C225 C226 C227 176.4(7) . . . . ?
C225 C226 C227 C228 0.0(12) . . . . ?
C226 C227 C228 C230 -178.6(8) . . . . ?
C226 C227 C228 C229 1.2(12) . . . . ?
C232 N36 C229 N35 -178.9(7) . . . . ?
C232 N36 C229 C228 2.9(11) . . . . ?
C225 N35 C229 N36 178.7(7) . . . . ?
Ag3 N35 C229 N36 -1.1(8) . . . . ?
C225 N35 C229 C228 -3.1(10) . . . . ?
Ag3 N35 C229 C228 177.0(6) . . . . ?
C227 C228 C229 N36 178.3(7) . . . . ?
C230 C228 C229 N36 -1.8(12) . . . . ?
C227 C228 C229 N35 0.3(11) . . . . ?
C230 C228 C229 N35 -179.8(7) . . . . ?
C227 C228 C230 C231 179.7(9) . . . . ?
C229 C228 C230 C231 -0.1(12) . . . . ?
C228 C230 C231 C232 0.8(14) . . . . ?
C229 N36 C232 C231 -2.1(12) . . . . ?
C230 C231 C232 N36 0.3(14) . . . . ?
O1A S1A N1A S2A -8.8(14) . . . . ?
O2A S1A N1A S2A -147.8(10) . . . . ?
C1A S1A N1A S2A 105.7(11) . . . . ?
O3A S2A N1A S1A -53.2(13) . . . . ?
O4A S2A N1A S1A 87.7(12) . . . . ?
C2A S2A N1A S1A -162.8(10) . . . . ?
O1A S1A C1A F3A 179.5(11) . . . . ?
O2A S1A C1A F3A -55.2(12) . . . . ?
N1A S1A C1A F3A 57.7(12) . . . . ?
O1A S1A C1A F2A 59.4(12) . . . . ?
O2A S1A C1A F2A -175.3(11) . . . . ?
N1A S1A C1A F2A -62.3(12) . . . . ?
O1A S1A C1A F1A -59.8(12) . . . . ?
O2A S1A C1A F1A 65.5(12) . . . . ?
N1A S1A C1A F1A 178.5(10) . . . . ?
O3A S2A C2A F5A -57.6(13) . . . . ?
O4A S2A C2A F5A -179.1(11) . . . . ?
N1A S2A C2A F5A 60.6(12) . . . . ?
O3A S2A C2A F4A 66.6(12) . . . . ?
O4A S2A C2A F4A -54.9(13) . . . . ?
N1A S2A C2A F4A -175.2(11) . . . . ?
O3A S2A C2A F6A -177.3(10) . . . . ?
O4A S2A C2A F6A 61.2(12) . . . . ?
N1A S2A C2A F6A -59.1(12) . . . . ?
O1L S1L N1L S2L 171(3) . . . . ?
O2L S1L N1L S2L -71(3) . . . . ?
C1L S1L N1L S2L 41(4) . . . . ?
O3L S2L N1L S1L 30(4) . . . . ?
O4L S2L N1L S1L 159(3) . . . . ?
C2L S2L N1L S1L -92(3) . . . . ?
O1L S1L C1L F3L -64(3) . . . . ?
N1L S1L C1L F3L 64(3) . . . . ?
O2L S1L C1L F3L 175(2) . . . . ?
O1L S1L C1L F1L 177(2) . . . . ?
N1L S1L C1L F1L -55(3) . . . . ?
O2L S1L C1L F1L 56(3) . . . . ?
O1L S1L C1L F2L 64(3) . . . . ?
N1L S1L C1L F2L -169(3) . . . . ?
O2L S1L C1L F2L -57(3) . . . . ?
O3L S2L C2L F4L -66(3) . . . . ?
O4L S2L C2L F4L 163(3) . . . . ?
N1L S2L C2L F4L 57(3) . . . . ?
O3L S2L C2L F5L 55(3) . . . . ?
O4L S2L C2L F5L -76(3) . . . . ?
N1L S2L C2L F5L 178(2) . . . . ?
O3L S2L C2L F6L -177(2) . . . . ?
O4L S2L C2L F6L 52(3) . . . . ?
N1L S2L C2L F6L -54(3) . . . . ?
O4M S2M N1M S1M 141(8) . . . . ?
O3M S2M N1M S1M 16(9) . . . . ?
C2M S2M N1M S1M -98(8) . . . . ?
O1M S1M N1M S2M 41(8) . . . . ?
O2M S1M N1M S2M -118(8) . . . . ?
C1M S1M N1M S2M 143(8) . . . . ?
O1M S1M C1M F1M 126(4) . . . . ?
O2M S1M C1M F1M -85(4) . . . . ?
N1M S1M C1M F1M 28(4) . . . . ?
O1M S1M C1M F2M -102(4) . . . . ?
O2M S1M C1M F2M 48(4) . . . . ?
N1M S1M C1M F2M 160(4) . . . . ?
O1M S1M C1M F3M 12(4) . . . . ?
O2M S1M C1M F3M 162(4) . . . . ?
N1M S1M C1M F3M -86(4) . . . . ?
O4M S2M C2M F5M 141(5) . . . . ?
O3M S2M C2M F5M -100(5) . . . . ?
N1M S2M C2M F5M 23(5) . . . . ?
O4M S2M C2M F4M 8(5) . . . . ?
O3M S2M C2M F4M 127(5) . . . . ?
N1M S2M C2M F4M -110(4) . . . . ?
O4M S2M C2M F6M -101(5) . . . . ?
O3M S2M C2M F6M 18(5) . . . . ?
N1M S2M C2M F6M 141(4) . . . . ?
O4B S2B N1B S1B -168.1(6) . . . . ?
O3B S2B N1B S1B -31.3(8) . . . . ?
C2B S2B N1B S1B 81.0(7) . . . . ?
O2B S1B N1B S2B -118.8(6) . . . . ?
O1B S1B N1B S2B 19.4(8) . . . . ?
C1B S1B N1B S2B 132.2(7) . . . . ?
O2B S1B C1B F2B -179.8(6) . . . . ?
O1B S1B C1B F2B 56.4(7) . . . . ?
N1B S1B C1B F2B -63.8(7) . . . . ?
O2B S1B C1B F3B -55.7(7) . . . . ?
O1B S1B C1B F3B -179.6(6) . . . . ?
N1B S1B C1B F3B 60.2(7) . . . . ?
O2B S1B C1B F1B 62.2(7) . . . . ?
O1B S1B C1B F1B -61.6(7) . . . . ?
N1B S1B C1B F1B 178.2(7) . . . . ?
O4B S2B C2B F4B 62.1(7) . . . . ?
O3B S2B C2B F4B -63.7(7) . . . . ?
N1B S2B C2B F4B 175.0(6) . . . . ?
O4B S2B C2B F5B -59.6(9) . . . . ?
O3B S2B C2B F5B 174.6(8) . . . . ?
N1B S2B C2B F5B 53.2(9) . . . . ?
O4B S2B C2B F6B -176.5(7) . . . . ?
O3B S2B C2B F6B 57.6(8) . . . . ?
N1B S2B C2B F6B -63.7(8) . . . . ?
O1C S1C N1C S2C -3(2) . . . . ?
O2C S1C N1C S2C -139.6(12) . . . . ?
C1C S1C N1C S2C 111.5(15) . . . . ?
O3C S2C N1C S1C 114.9(13) . . . . ?
O4C S2C N1C S1C -26.4(15) . . . . ?
C2C S2C N1C S1C -134.7(13) . . . . ?
O1C S1C C1C F1C 45.6(19) . . . . ?
N1C S1C C1C F1C -83.4(18) . . . . ?
O2C S1C C1C F1C 167.2(16) . . . . ?
O1C S1C C1C F3C -84.7(18) . . . . ?
N1C S1C C1C F3C 146.3(17) . . . . ?
O2C S1C C1C F3C 37(2) . . . . ?
O1C S1C C1C F2C 147.0(15) . . . . ?
N1C S1C C1C F2C 18.0(19) . . . . ?
O2C S1C C1C F2C -91.4(17) . . . . ?
O3C S2C C2C F4C -66.1(15) . . . . ?
O4C S2C C2C F4C 65.4(16) . . . . ?
N1C S2C C2C F4C 177.5(14) . . . . ?
O3C S2C C2C F5C 172.4(12) . . . . ?
O4C S2C C2C F5C -56.2(15) . . . . ?
N1C S2C C2C F5C 56.0(15) . . . . ?
O3C S2C C2C F6C 57.0(15) . . . . ?
O4C S2C C2C F6C -171.6(13) . . . . ?
N1C S2C C2C F6C -59.5(15) . . . . ?
O3I S2I N1I S1I 119(2) . . . . ?
O4I S2I N1I S1I -21(3) . . . . ?
C2I S2I N1I S1I -133.9(19) . . . . ?
O2I S1I N1I S2I -60(3) . . . . ?
O1I S1I N1I S2I 165(2) . . . . ?
C1I S1I N1I S2I 56(2) . . . . ?
O2I S1I C1I F2I 63(3) . . . . ?
O1I S1I C1I F2I -169(2) . . . . ?
N1I S1I C1I F2I -49(3) . . . . ?
O2I S1I C1I F3I -164(2) . . . . ?
O1I S1I C1I F3I -36(2) . . . . ?
N1I S1I C1I F3I 84(2) . . . . ?
O2I S1I C1I F1I -54(2) . . . . ?
O1I S1I C1I F1I 74(2) . . . . ?
N1I S1I C1I F1I -166(2) . . . . ?
O3I S2I C2I F5I -178.3(18) . . . . ?
O4I S2I C2I F5I -57(2) . . . . ?
N1I S2I C2I F5I 65(2) . . . . ?
O3I S2I C2I F6I 63.8(19) . . . . ?
O4I S2I C2I F6I -175.3(17) . . . . ?
N1I S2I C2I F6I -53(2) . . . . ?
O3I S2I C2I F4I -50.0(19) . . . . ?
O4I S2I C2I F4I 71(2) . . . . ?
N1I S2I C2I F4I -166.8(17) . . . . ?
O4D S2D N1D S1D 160.1(11) . . . . ?
O3D S2D N1D S1D 23.3(16) . . . . ?
C2D S2D N1D S1D -80.2(15) . . . . ?
O2D S1D N1D S2D 7.7(16) . . . . ?
O1D S1D N1D S2D -143.1(13) . . . . ?
C1D S1D N1D S2D 116.3(15) . . . . ?
O2D S1D C1D F3D 33(3) . . . . ?
O1D S1D C1D F3D 174(3) . . . . ?
N1D S1D C1D F3D -86(3) . . . . ?
O2D S1D C1D F1D -157.5(16) . . . . ?
O1D S1D C1D F1D -17(2) . . . . ?
N1D S1D C1D F1D 84.2(18) . . . . ?
O2D S1D C1D F2D -70.4(13) . . . . ?
O1D S1D C1D F2D 70.5(14) . . . . ?
N1D S1D C1D F2D 171.3(13) . . . . ?
O4D S2D C2D F5D -47(2) . . . . ?
O3D S2D C2D F5D 69.0(19) . . . . ?
N1D S2D C2D F5D -169.9(17) . . . . ?
O4D S2D C2D F6D 177.5(18) . . . . ?
O3D S2D C2D F6D -67(2) . . . . ?
N1D S2D C2D F6D 54(2) . . . . ?
O4D S2D C2D F4D 69.1(13) . . . . ?
O3D S2D C2D F4D -175.3(12) . . . . ?
N1D S2D C2D F4D -54.3(14) . . . . ?
O3J S2J N1J S1J 15(4) . . . . ?
O4J S2J N1J S1J -103(3) . . . . ?
C2J S2J N1J S1J 143(2) . . . . ?
O1J S1J N1J S2J 85(4) . . . . ?
O2J S1J N1J S2J 179(3) . . . . ?
C1J S1J N1J S2J -80(3) . . . . ?
F2H F2J C1J F1J -137(9) 2_757 . . . ?
F2H F2J C1J F3J -10(10) 2_757 . . . ?
F2H F2J C1J S1J 104(9) 2_757 . . . ?
O1J S1J C1J F2J 3(4) . . . . ?
O2J S1J C1J F2J -105(3) . . . . ?
N1J S1J C1J F2J 170(3) . . . . ?
O1J S1J C1J F1J -112(3) . . . . ?
O2J S1J C1J F1J 140(3) . . . . ?
N1J S1J C1J F1J 55(3) . . . . ?
O1J S1J C1J F3J 123(3) . . . . ?
O2J S1J C1J F3J 14(3) . . . . ?
N1J S1J C1J F3J -71(3) . . . . ?
O3J S2J C2J F5J -48(4) . . . . ?
O4J S2J C2J F5J 63(4) . . . . ?
N1J S2J C2J F5J 172(3) . . . . ?
O3J S2J C2J F4J -177(3) . . . . ?
O4J S2J C2J F4J -66(3) . . . . ?
N1J S2J C2J F4J 42(3) . . . . ?
O3J S2J C2J F6J 79(3) . . . . ?
O4J S2J C2J F6J -170(3) . . . . ?
N1J S2J C2J F6J -62(3) . . . . ?
O3K S2K N1K S1K -119(4) . . . . ?
O4K S2K N1K S1K 25(5) . . . . ?
C2K S2K N1K S1K 130(3) . . . . ?
O2K S1K N1K S2K -30(4) . . . . ?
O1K S1K N1K S2K 120(3) . . . . ?
C1K S1K N1K S2K -139(3) . . . . ?
O2K S1K C1K F3K 81(3) . . . . ?
O1K S1K C1K F3K -61(3) . . . . ?
N1K S1K C1K F3K -165(3) . . . . ?
O2K S1K C1K F1K -149(4) . . . . ?
O1K S1K C1K F1K 69(4) . . . . ?
N1K S1K C1K F1K -35(4) . . . . ?
O2K S1K C1K F2K -40(4) . . . . ?
O1K S1K C1K F2K 178(4) . . . . ?
N1K S1K C1K F2K 74(3) . . . . ?
C14Z F5K C2K F6K 5(6) 2_757 . . . ?
C14Z F5K C2K F4K -114(5) 2_757 . . . ?
C14Z F5K C2K S2K 125(4) 2_757 . . . ?
O1E S1E N1E S2E -164.1(14) . . . . ?
O2E S1E N1E S2E -38(2) . . . . ?
C1E S1E N1E S2E 87.4(16) . . . . ?
O4E S2E N1E S1E -137.0(16) . . . . ?
O3E S2E N1E S1E 4.6(19) . . . . ?
C2E S2E N1E S1E 112.4(16) . . . . ?
O1E S1E C1E F3E -57(2) . . . . ?
O2E S1E C1E F3E -171.8(18) . . . . ?
N1E S1E C1E F3E 52(2) . . . . ?
O1E S1E C1E F1E -174.8(16) . . . . ?
O2E S1E C1E F1E 70.0(18) . . . . ?
N1E S1E C1E F1E -66.3(19) . . . . ?
O1E S1E C1E F2E 68.1(18) . . . . ?
O2E S1E C1E F2E -47.1(18) . . . . ?
N1E S1E C1E F2E 176.5(15) . . . . ?
O4E S2E C2E F4E -51.4(19) . . . . ?
O3E S2E C2E F4E 174.6(15) . . . . ?
N1E S2E C2E F4E 56.4(17) . . . . ?
O4E S2E C2E F5E 68.8(17) . . . . ?
O3E S2E C2E F5E -65.3(16) . . . . ?
N1E S2E C2E F5E 176.6(15) . . . . ?
O4E S2E C2E F6E -174.0(15) . . . . ?
O3E S2E C2E F6E 51.9(16) . . . . ?
N1E S2E C2E F6E -66.2(15) . . . . ?
O4G S2G N1G S1G 148(2) . . . . ?
O3G S2G N1G S1G -13(3) . . . . ?
C2G S2G N1G S1G -113(2) . . . . ?
O2G S1G N1G S2G 151(2) . . . . ?
O1G S1G N1G S2G 34(3) . . . . ?
C1G S1G N1G S2G -77(2) . . . . ?
O2G S1G C1G F1G 143(2) . . . . ?
O1G S1G C1G F1G -100(3) . . . . ?
N1G S1G C1G F1G 12(3) . . . . ?
O2G S1G C1G F2G -102(4) . . . . ?
O1G S1G C1G F2G 15(4) . . . . ?
N1G S1G C1G F2G 127(4) . . . . ?
O2G S1G C1G F3G 39(3) . . . . ?
O1G S1G C1G F3G 156(2) . . . . ?
N1G S1G C1G F3G -92(2) . . . . ?
O4G S2G C2G F4G -169(3) . . . . ?
O3G S2G C2G F4G -55(3) . . . . ?
N1G S2G C2G F4G 69(3) . . . . ?
O4G S2G C2G F5G -34(3) . . . . ?
O3G S2G C2G F5G 80(3) . . . . ?
N1G S2G C2G F5G -156(2) . . . . ?
O4G S2G C2G F6G 62(3) . . . . ?
O3G S2G C2G F6G 176(2) . . . . ?
N1G S2G C2G F6G -60(2) . . . . ?
O3F S2F N1F S1F -155(2) . . . . ?
O4F S2F N1F S1F -14(4) . . . . ?
C2F S2F N1F S1F 85(3) . . . . ?
O2F S1F N1F S2F 14(4) . . . . ?
O1F S1F N1F S2F -139(3) . . . . ?
C1F S1F N1F S2F 107(3) . . . . ?
O2F S1F C1F F1F -168(2) . . . . ?
O1F S1F C1F F1F -61(2) . . . . ?
N1F S1F C1F F1F 61(2) . . . . ?
O2F S1F C1F F2F 66(2) . . . . ?
O1F S1F C1F F2F 173(2) . . . . ?
N1F S1F C1F F2F -65(2) . . . . ?
O2F S1F C1F F3F -53(2) . . . . ?
O1F S1F C1F F3F 54(2) . . . . ?
N1F S1F C1F F3F 176(2) . . . . ?
O3F S2F C2F F4F -175(2) . . . . ?
N1F S2F C2F F4F -52(3) . . . . ?
O4F S2F C2F F4F 75(2) . . . . ?
O3F S2F C2F F6F 42(2) . . . . ?
N1F S2F C2F F6F 165(2) . . . . ?
O4F S2F C2F F6F -68(2) . . . . ?
O3F S2F C2F F5F -70(2) . . . . ?
N1F S2F C2F F5F 53(2) . . . . ?
O4F S2F C2F F5F -180(2) . . . . ?
O1H S1H N1H S2H 51(3) . . . . ?
O2H S1H N1H S2H 172(2) . . . . ?
C1H S1H N1H S2H -79(3) . . . . ?
O4H S2H N1H S1H 127(3) . . . . ?
O3H S2H N1H S1H -81(3) . . . . ?
C2H S2H N1H S1H 25(4) . . . . ?
F2J F2H C1H F3H 171(6) 2_757 . . . ?
F2J F2H C1H F1H 53(7) 2_757 . . . ?
F2J F2H C1H S1H -69(7) 2_757 . . . ?
O1H S1H C1H F3H 173(3) . . . . ?
O2H S1H C1H F3H 54(3) . . . . ?
N1H S1H C1H F3H -54(4) . . . . ?
O1H S1H C1H F1H -49(4) . . . . ?
O2H S1H C1H F1H -168(3) . . . . ?
N1H S1H C1H F1H 84(3) . . . . ?
O1H S1H C1H F2H 58(3) . . . . ?
O2H S1H C1H F2H -61(3) . . . . ?
N1H S1H C1H F2H -170(2) . . . . ?
O4H S2H C2H F5H 170(4) . . . . ?
O3H S2H C2H F5H 40(4) . . . . ?
N1H S2H C2H F5H -67(4) . . . . ?
O4H S2H C2H F6H -42(4) . . . . ?
O3H S2H C2H F6H -172(4) . . . . ?
N1H S2H C2H F6H 81(4) . . . . ?
O4H S2H C2H F4H 66(3) . . . . ?
O3H S2H C2H F4H -63(3) . . . . ?
N1H S2H C2H F4H -170(3) . . . . ?
N7Z C13Z C14Z F5K 43(21) . . . 2_757 ?
C55S O2S C56S C57S 50(9) . . . . ?
C56S O2S C55S C54S 147(8) . . . . ?
C57X C56X O2X C55X 117(7) . . . . ?
C56X O2X C55X C54X 156(3) . . . . ?
C53S C52S O1S C51S -167(3) . . . . ?
C50S C51S O1S C52S -67(4) . . . . ?
