#------------------------------------------------------------------------------
#$Date: 2021-11-24 02:04:14 +0200 (Wed, 24 Nov 2021) $
#$Revision: 270843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708912.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_7708912
loop_
_publ_author_name
'Chupina, Anastasia'
'Abramov, Pavel A.'
'Yanshole, Vadim V.'
'Sulyaeva, Veronica S.'
'Kokovkin, Vasily'
'Sokolov, Maksim Nailyevich'
_publ_section_title
;
 Self-assembly patterns of non-metalloid silver thiolates: structural,
 HR-ESI-MS and stability studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02398E
_journal_year                    2021
_chemical_formula_sum            'C226.5 H459 Ag58 N46.4 O94.2 S30'
_chemical_formula_weight         12558.43
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-10-12 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.5710(10)
_cell_angle_beta                 101.461(2)
_cell_angle_gamma                102.566(2)
_cell_formula_units_Z            1
_cell_length_a                   15.9769(4)
_cell_length_b                   25.0801(4)
_cell_length_c                   25.4499(4)
_cell_measurement_reflns_used    16611
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.0060
_cell_measurement_theta_min      2.0520
_cell_volume                     9477.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.1286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            88057
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.455
_diffrn_reflns_theta_min         1.875
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_description       block
_exptl_crystal_F_000             6102
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.208
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2006
_refine_ls_number_reflns         44174
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.2013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22283
_reflns_number_total             44174
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d1dt02398e2.cif
_cod_data_source_block           1_a
_cod_original_formula_sum        'C226.50 H459 Ag58 N46.40 O94.20 S30'
_cod_database_code               7708912
_shelx_shelxl_version_number     2017/1
_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   0.571
_shelx_estimated_absorpt_t_max   0.743
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
N1 N 0.7900(18) 0.9326(9) 0.2704(10) 0.057(6) Uiso 0.5 1 d . . P . .
N2 N 0.7497(10) 0.7731(5) 0.3242(6) 0.077(3) Uani 1 1 d . U . . .
N4 N 0.500000 1.000000 0.500000 0.030(3) Uiso 1 2 d S . P . .
N5 N 0.3819(9) 1.0603(4) 0.3992(4) 0.061(3) Uani 1 1 d . U . . .
O5 O 0.673(2) 0.6533(12) 0.3992(12) 0.054(8) Uiso 0.3 1 d . . P . .
N6 N 0.1056(9) 0.6661(5) 0.4616(5) 0.084(5) Uani 1 1 d . . . . .
N8 N 0.3592(6) 0.3955(3) 0.0696(3) 0.0255(19) Uani 1 1 d . . . . .
N9 N 0.4809(6) 0.3416(3) 0.1708(3) 0.0217(19) Uani 1 1 d . . . . .
N10 N 0.6222(8) 0.2765(4) 0.2736(4) 0.045(3) Uani 1 1 d . . . . .
N11 N 0.1297(7) 0.0087(4) 0.1505(4) 0.046(3) Uani 1 1 d . . . . .
N12 N 0.0449(8) 0.1919(6) 0.1915(5) 0.058(3) Uani 1 1 d . . . . .
N13 N 0.9401(7) 0.4811(4) 0.1508(4) 0.038(2) Uani 1 1 d . . . . .
N14 N 0.8422(9) 0.6184(4) 0.2509(4) 0.055(3) Uani 1 1 d . . . . .
N15A N 0.6951(12) 0.6111(7) 0.3807(7) 0.062(4) Uiso 0.7 1 d . . P . .
N16 N 0.1144(7) 0.2220(4) -0.1528(4) 0.043(3) Uani 1 1 d . . . . .
N17 N 0.1082(11) 0.9105(6) 0.7202(6) 0.084(4) Uani 1 1 d . U . . .
N18 N 0.0437(10) 0.8544(6) 0.5074(6) 0.070(4) Uani 1 1 d . . . . .
N19 N 0.5792(13) 0.1114(5) -0.0421(7) 0.076(5) Uani 1 1 d . . . . .
N20 N 0.8842(7) 0.4124(4) -0.0508(4) 0.040(2) Uani 1 1 d . . . . .
N21 N 0.3911(8) 0.5517(4) 0.3877(4) 0.041(3) Uani 1 1 d . . . . .
N22B N 0.2445(11) 0.0050(6) -0.0739(6) 0.097(4) Uani 1 1 d . U . . .
N24 N 0.3623(9) 0.7457(5) 0.2452(4) 0.053(3) Uani 1 1 d . . . . .
N25 N 0.220(2) 0.4088(11) 0.4661(11) 0.082(8) Uiso 0.5 1 d . . P Q .
N26 N 0.8095(8) 0.1685(4) -0.0834(4) 0.054(3) Uani 1 1 d . . . . .
O1 O 0.9007(5) 0.4308(3) 0.1502(3) 0.0393(19) Uani 1 1 d . . . . .
O2 O 0.9148(5) 0.5218(3) 0.1719(3) 0.047(2) Uani 1 1 d . . . . .
O3 O 1.0056(6) 0.4909(4) 0.1318(4) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.7981(6) 0.3891(3) 0.0053(3) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.7831(7) 0.6010(5) 0.2108(4) 0.079(3) Uani 1 1 d . . . . .
O5A O 0.8602(10) 0.5797(6) 0.2742(6) 0.073(4) Uiso 0.7 1 d . . P . .
O5B O 0.797(2) 0.6084(11) 0.2956(11) 0.049(7) Uiso 0.3 1 d . . P . .
O7 O 0.8989(7) 0.6627(4) 0.2647(4) 0.074(3) Uani 1 1 d . . . . .
O8 O 0.6287(8) 0.1456(4) -0.0016(5) 0.083(4) Uani 1 1 d . . . . .
O10A O 0.622(2) 0.0735(13) -0.0545(13) 0.093(10) Uiso 0.4 1 d . . P . .
O10B O 0.5903(11) 0.0766(6) -0.0821(6) 0.052(4) Uiso 0.6 1 d . . P . .
O9A O 0.530(3) 0.1174(16) -0.0494(15) 0.078(12) Uiso 0.4 1 d . . P . .
O9B O 0.4854(14) 0.1041(7) -0.0535(7) 0.059(5) Uiso 0.6 1 d . . P . .
O11 O 0.2273(6) 0.0637(3) 0.0024(3) 0.053(2) Uani 1 1 d . . . . .
O12 O 0.2143(6) 0.0907(3) 0.1434(3) 0.048(2) Uani 1 1 d . . . . .
O13 O 0.0860(6) 0.1569(4) 0.1814(4) 0.058(2) Uani 1 1 d . . . . .
O14 O 0.0783(7) 0.2434(4) 0.1997(4) 0.064(3) Uani 1 1 d . . . . .
O15 O -0.0402(13) 0.1636(7) 0.1706(7) 0.051(4) Uiso 0.5 1 d . . P . .
O16 O 0.1871(7) 0.2705(4) 0.3350(4) 0.069(3) Uani 1 1 d . . . . .
O17 O 0.3481(6) 0.5180(3) 0.3435(3) 0.043(2) Uani 1 1 d . . . . .
O18 O 0.3545(7) 0.5719(4) 0.4218(3) 0.063(3) Uani 1 1 d . . . . .
O19 O 0.4741(7) 0.5651(3) 0.3987(3) 0.050(2) Uani 1 1 d . . . . .
O20 O 0.3292(6) 0.3996(3) 0.1113(3) 0.054(2) Uani 1 1 d . . . . .
O21 O 0.3143(6) 0.3633(3) 0.0250(3) 0.044(2) Uani 1 1 d . . . . .
O22 O 0.4351(6) 0.4239(3) 0.0718(3) 0.044(2) Uani 1 1 d . . . . .
O23 O 0.4389(8) 0.3524(5) 0.2055(4) 0.084(4) Uani 1 1 d . . . . .
O24 O 0.5493(6) 0.3755(4) 0.1705(5) 0.072(3) Uani 1 1 d . . . . .
O25 O 0.4514(8) 0.2993(4) 0.1360(4) 0.082(4) Uani 1 1 d . . . . .
O26 O 0.5714(7) 0.2927(4) 0.2398(4) 0.068(3) Uani 1 1 d . . . . .
O27A O 0.6765(13) 0.2495(7) 0.2605(7) 0.037(4) Uiso 0.5 1 d . . P . .
O27B O 0.6370(19) 0.2326(11) 0.2519(11) 0.089(9) Uiso 0.5 1 d . . P . .
O28A O 0.6577(17) 0.3007(9) 0.3253(9) 0.073(7) Uiso 0.5 1 d . . P . .
O28B O 0.6087(16) 0.2900(8) 0.3219(8) 0.062(6) Uiso 0.5 1 d . . P . .
O29 O 0.6481(8) 0.8158(4) 0.3530(4) 0.073(3) Uani 1 1 d . . . . .
O30 O 0.7288(17) 0.9452(9) 0.2576(9) 0.082(6) Uiso 0.5 1 d . . P . .
O31 O 0.2570(12) 0.4019(6) 0.3832(6) 0.047(4) Uiso 0.5 1 d . . P . .
O32 O 0.8377(14) 0.9401(8) 0.2435(8) 0.069(5) Uiso 0.5 1 d . . P . .
O33 O 0.1906(8) 0.7507(5) 0.4652(5) 0.086(3) Uiso 1 1 d . . . . .
O34 O 0.0855(10) 0.8674(5) 0.4704(6) 0.066(4) Uiso 0.7 1 d . . P . .
O35 O 0.0690(11) 0.8860(6) 0.5524(7) 0.073(4) Uiso 0.7 1 d . . P . .
O36 O -0.0252(12) 0.8130(7) 0.4904(6) 0.083(5) Uiso 0.7 1 d . . P . .
O37 O 0.1901(9) 0.9408(5) 0.6609(5) 0.096(4) Uani 1 1 d . U . . .
O38 O 0.7738(10) 1.2863(4) 0.6519(5) 0.117(5) Uani 1 1 d . . . . .
O39 O 0.6772(8) 0.5623(4) 0.3832(4) 0.039(3) Uiso 0.7 1 d . . P . .
O40A O 0.7211(10) 0.6211(5) 0.3369(6) 0.068(4) Uiso 0.7 1 d . . P . .
O41 O 0.2396(6) 0.2299(3) -0.0867(3) 0.045(2) Uani 1 1 d . . . . .
O42 O 0.4040(10) 1.0334(5) 0.3656(5) 0.029(3) Uiso 0.5 1 d . . P . .
O43 O 0.4257(18) 1.1065(11) 0.4272(10) 0.102(8) Uiso 0.5 1 d . . P . .
O44 O 0.3577(16) 1.0570(9) 0.4340(9) 0.082(6) Uiso 0.5 1 d . . P . .
O45 O 0.5584(13) 1.0425(7) 0.5283(7) 0.053(5) Uiso 0.5 1 d . . P . .
O46 O 0.5128(13) 0.9717(7) 0.4574(7) 0.054(5) Uiso 0.5 1 d . . P . .
O47 O 0.723(2) 0.6466(11) 0.4252(12) 0.084(8) Uiso 0.4 1 d . . P . .
O49 O 0.4433(7) 0.7524(3) 0.2626(3) 0.050(2) Uani 1 1 d . . . . .
O50 O 0.084(3) 0.9099(19) 0.5167(18) 0.104(13) Uiso 0.3 1 d . . P . .
O51 O -0.003(4) 0.850(2) 0.536(2) 0.129(17) Uiso 0.3 1 d . . P . .
O52 O 0.075(3) 0.8200(15) 0.4988(15) 0.079(10) Uiso 0.3 1 d . . P . .
O53 O 0.3283(7) 0.7835(4) 0.2660(4) 0.072(3) Uani 1 1 d . . . . .
O54 O 0.3180(8) 0.7044(4) 0.2087(4) 0.096(4) Uani 1 1 d . . . . .
O55 O 0.7868(13) 0.9196(7) 0.3082(8) 0.061(5) Uiso 0.5 1 d . . P . .
O57 O -0.0236(15) 0.1859(8) 0.2097(8) 0.065(5) Uiso 0.5 1 d . . P . .
O58 O 0.5667(16) 1.0219(9) 0.4837(9) 0.086(7) Uiso 0.5 1 d . . P . .
O59 O 0.9076(9) 0.1558(5) -0.1347(5) 0.100(4) Uani 1 1 d . . . . .
S1 S 0.47874(18) 0.27291(10) 0.00275(10) 0.0255(6) Uani 1 1 d . . . . .
S2 S 0.71123(19) 0.28697(10) 0.11402(11) 0.0302(6) Uani 1 1 d . . . . .
S3 S 0.66828(18) 0.45450(10) 0.09785(10) 0.0239(6) Uani 1 1 d . . . . .
S4 S 0.51999(19) 0.52200(10) 0.23400(9) 0.0253(6) Uani 1 1 d . . . . .
S5 S 0.25559(18) 0.37898(11) 0.22345(10) 0.0273(6) Uani 1 1 d . . . . .
S6 S 0.33777(19) 0.22928(11) 0.25055(10) 0.0298(6) Uani 1 1 d . . . . .
S7 S 0.22282(18) 0.22754(10) 0.06766(10) 0.0258(6) Uani 1 1 d . . . . .
S8 S 0.45618(19) 0.15653(10) 0.10064(10) 0.0278(6) Uani 1 1 d . . . . .
S9 S 0.2476(2) 0.88808(12) 0.38740(12) 0.0480(9) Uani 1 1 d . . . . .
S10 S 0.2620(2) 1.03753(14) 0.54185(12) 0.0456(8) Uani 1 1 d . . . . .
S11 S 0.5320(2) 1.18408(10) 0.57069(10) 0.0373(8) Uani 1 1 d . . . . .
S12 S 0.5104(3) 0.93096(12) 0.31896(11) 0.0482(9) Uani 1 1 d . . . . .
S13 S 0.6751(2) 1.11386(12) 0.43263(11) 0.0380(7) Uani 1 1 d . . . . .
S14 S 0.5026(2) 0.41296(11) 0.35387(10) 0.0342(7) Uani 1 1 d . . . . .
S15 S 0.7445(2) 0.44028(11) 0.26847(10) 0.0311(6) Uani 1 1 d . . . . .
Ag1 Ag 0.29363(7) 0.14795(4) 0.06363(4) 0.0466(3) Uani 1 1 d . . . . .
Ag2 Ag 0.40958(6) 0.20150(3) 0.17824(3) 0.0308(2) Uani 1 1 d . . . . .
Ag3 Ag 0.32570(6) 0.25617(3) 0.01008(3) 0.0322(2) Uani 1 1 d . . . . .
Ag4 Ag 0.58970(7) 0.23919(4) 0.15167(5) 0.0372(3) Uani 0.9 1 d . . P . .
Ag5 Ag 0.54399(11) 0.20014(5) 0.03246(5) 0.0584(4) Uani 0.9 1 d . . P . .
Ag6 Ag 0.55587(6) 0.36545(3) 0.05652(3) 0.02822(19) Uani 1 1 d . . . . .
Ag7 Ag 0.71840(6) 0.36132(3) 0.19208(3) 0.0329(2) Uani 1 1 d . . . . .
Ag8 Ag 0.75105(6) 0.37691(3) 0.08353(3) 0.0322(2) Uani 1 1 d . . . . .
Ag9 Ag 0.77623(6) 0.48912(4) 0.19164(3) 0.0364(2) Uani 1 1 d . . . . .
Ag10 Ag 0.38399(8) 0.92264(4) 0.35999(4) 0.0550(3) Uani 1 1 d . . . . .
Ag11 Ag 0.49847(8) 0.83355(4) 0.33643(3) 0.0508(3) Uani 1 1 d . . . . .
Ag12 Ag 0.57394(6) 0.47873(3) 0.15883(3) 0.0308(2) Uani 1 1 d . . . . .
Ag13 Ag 0.68687(6) 0.53047(3) 0.27644(3) 0.0373(2) Uani 1 1 d . . . . .
Ag14 Ag 0.61622(7) 0.41580(4) 0.30393(3) 0.0416(2) Uani 1 1 d . . . . .
Ag15 Ag 0.52081(7) 0.51008(4) 0.33077(3) 0.0418(2) Uani 1 1 d . . . . .
Ag16 Ag 0.39092(6) 0.44488(3) 0.21848(3) 0.0325(2) Uani 1 1 d . . . . .
Ag17 Ag 0.34325(8) 0.41421(4) 0.32360(3) 0.0539(3) Uani 1 1 d . . . . .
Ag18 Ag 0.44074(7) 0.31850(4) 0.29735(3) 0.0419(2) Uani 1 1 d . . . . .
Ag19 Ag 0.22873(8) 0.29191(5) 0.26027(4) 0.0569(3) Uani 1 1 d . . . . .
Ag20 Ag 0.25944(6) 0.31096(3) 0.14165(3) 0.02924(19) Uani 1 1 d . . . . .
Ag21 Ag 0.21880(6) 0.19327(4) 0.15712(3) 0.0377(2) Uani 1 1 d . . . . .
Ag22 Ag 0.67435(10) 0.93309(5) 0.35202(4) 0.0824(4) Uani 1 1 d . . . . .
Ag23 Ag 0.57460(7) 1.02471(4) 0.37966(3) 0.0447(3) Uani 1 1 d . . . . .
Ag24 Ag 0.58299(7) 1.13905(4) 0.49453(3) 0.0400(2) Uani 1 1 d . . . . .
Ag25 Ag 0.68856(9) 1.19718(4) 0.62582(4) 0.0685(4) Uani 1 1 d . . . . .
Ag26 Ag 0.39818(7) 1.10706(4) 0.54676(4) 0.0452(3) Uani 1 1 d . . . . .
Ag27 Ag 0.26959(7) 0.96814(4) 0.46366(4) 0.0441(2) Uani 1 1 d . . . . .
Ag28 Ag 0.22292(7) 0.84496(4) 0.46787(4) 0.0573(3) Uani 1 1 d . . . . .
Ag29 Ag 0.21721(8) 0.94923(5) 0.57501(5) 0.0674(3) Uani 1 1 d . . . . .
Ag30 Ag 0.4772(9) 0.1762(5) 0.0121(5) 0.060(3) Uiso 0.1 1 d . . P . .
Ag32 Ag 0.5852(7) 0.2296(4) 0.1237(4) 0.035(3) Uiso 0.1 1 d . . P . .
C1 C 0.1607(9) 0.4100(5) 0.2052(5) 0.049(3) Uani 1 1 d . U . . .
C2 C 0.1974(10) 0.4674(6) 0.1926(7) 0.081(5) Uani 1 1 d . U . . .
H2A H 0.209979 0.461253 0.156119 0.121 Uiso 1 1 calc R U . . .
H2B H 0.252030 0.488163 0.220642 0.121 Uiso 1 1 calc R U . . .
H2C H 0.153445 0.489229 0.193016 0.121 Uiso 1 1 calc R U . . .
C3 C 0.0960(11) 0.3720(6) 0.1570(6) 0.091(5) Uani 1 1 d . U . . .
H3A H 0.084262 0.333630 0.162439 0.137 Uiso 1 1 calc R U . . .
H3B H 0.119283 0.373001 0.124242 0.137 Uiso 1 1 calc R U . . .
H3C H 0.040900 0.383739 0.151840 0.137 Uiso 1 1 calc R U . . .
C4 C 0.1224(11) 0.4196(8) 0.2531(6) 0.084(5) Uani 1 1 d . U . . .
H4A H 0.059472 0.399451 0.242402 0.126 Uiso 1 1 calc R U . . .
H4B H 0.128844 0.459965 0.265902 0.126 Uiso 1 1 calc R U . . .
H4C H 0.153430 0.405886 0.282917 0.126 Uiso 1 1 calc R U . . .
C5 C 0.1196(13) 0.7134(6) 0.4458(6) 0.080(5) Uani 1 1 d . . . . .
C6 C 0.0370(10) 0.7155(6) 0.4061(6) 0.069(4) Uani 1 1 d . . . . .
H6A H 0.045056 0.710845 0.368078 0.083 Uiso 1 1 calc R U . . .
H6B H 0.023026 0.751961 0.416839 0.083 Uiso 1 1 calc R U . . .
C7 C -0.0372(14) 0.6670(8) 0.4095(7) 0.108(7) Uani 1 1 d . . . . .
H7A H -0.075708 0.646781 0.372492 0.130 Uiso 1 1 calc R U . . .
H7B H -0.073744 0.680200 0.433585 0.130 Uiso 1 1 calc R U . . .
C8 C 0.0195(14) 0.6288(6) 0.4359(8) 0.110(8) Uani 1 1 d . . . . .
H8A H -0.007179 0.612914 0.463527 0.133 Uiso 1 1 calc R U . . .
H8B H 0.022717 0.597486 0.407043 0.133 Uiso 1 1 calc R U . . .
C11 C 0.0466(10) 0.2952(6) 0.3293(6) 0.064(4) Uani 1 1 d . . . . .
H11L H 0.008266 0.271298 0.293568 0.077 Uiso 1 1 calc R U . A 5
H11M H 0.070729 0.333310 0.324436 0.077 Uiso 1 1 calc R U . A 5
C12 C 0.1190(11) 0.2703(6) 0.3503(5) 0.060(4) Uani 1 1 d . . . . .
C14 C 0.3375(8) 0.1803(4) 0.2975(4) 0.030(3) Uani 1 1 d . . . . .
C15 C 0.3737(9) 0.2154(5) 0.3558(4) 0.052(4) Uani 1 1 d . . . . .
H15A H 0.382254 0.190837 0.381078 0.079 Uiso 1 1 calc R U . . .
H15B H 0.331784 0.236492 0.365444 0.079 Uiso 1 1 calc R U . . .
H15C H 0.430515 0.241720 0.358687 0.079 Uiso 1 1 calc R U . . .
C16 C 0.2400(9) 0.1469(5) 0.2896(5) 0.050(3) Uani 1 1 d . . . . .
H16A H 0.234790 0.131216 0.321762 0.074 Uiso 1 1 calc R U . . .
H16B H 0.222486 0.116206 0.256330 0.074 Uiso 1 1 calc R U . . .
H16C H 0.201339 0.172072 0.285804 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3963(10) 0.1418(5) 0.2822(5) 0.057(4) Uani 1 1 d . . . . .
H17A H 0.456564 0.157822 0.305712 0.085 Uiso 1 1 calc R U . . .
H17B H 0.397494 0.138744 0.243456 0.085 Uiso 1 1 calc R U . . .
H17C H 0.372286 0.104439 0.287784 0.085 Uiso 1 1 calc R U . . .
C18 C 0.1462(9) 0.0522(4) 0.1286(5) 0.044(3) Uani 1 1 d . . . . .
C19 C 0.0677(10) 0.0474(5) 0.0836(6) 0.063(4) Uani 1 1 d . . . . .
H19A H 0.034253 0.074502 0.094905 0.076 Uiso 1 1 calc R U . . .
H19B H 0.085564 0.054001 0.049733 0.076 Uiso 1 1 calc R U . . .
C20 C 0.0149(11) -0.0109(6) 0.0747(7) 0.087(6) Uani 1 1 d . . . . .
H20A H 0.027539 -0.035927 0.044068 0.104 Uiso 1 1 calc R U . . .
H20B H -0.049187 -0.013153 0.065772 0.104 Uiso 1 1 calc R U . . .
C21 C 0.0422(11) -0.0272(5) 0.1281(6) 0.071(5) Uani 1 1 d . . . . .
H21A H 0.002901 -0.019906 0.152531 0.085 Uiso 1 1 calc R U . . .
H21B H 0.042301 -0.067323 0.121706 0.085 Uiso 1 1 calc R U . . .
C22 C 0.1914(10) 0.0017(5) 0.1986(5) 0.059(4) Uani 1 1 d . . . . .
H22A H 0.250349 0.006005 0.191591 0.089 Uiso 1 1 calc R U . . .
H22B H 0.170293 -0.035789 0.204715 0.089 Uiso 1 1 calc R U . . .
H22C H 0.194427 0.030306 0.231305 0.089 Uiso 1 1 calc R U . . .
C23 C 0.2494(12) 0.0528(6) -0.0427(7) 0.079(4) Uani 1 1 d . U . . .
C27 C 0.2878(13) 0.1029(7) -0.0701(6) 0.089(4) Uani 1 1 d . U . . .
H27A H 0.246181 0.126466 -0.076151 0.106 Uiso 1 1 calc R U . B 12
H27B H 0.345914 0.126957 -0.047031 0.106 Uiso 1 1 calc R U . B 12
C28 C 0.4753(8) 0.0877(4) 0.1116(5) 0.038(3) Uani 1 1 d . U . . .
C29 C 0.3945(9) 0.0537(4) 0.1233(5) 0.046(3) Uani 1 1 d . U . . .
H29A H 0.347797 0.038418 0.088972 0.070 Uiso 1 1 calc R U . . .
H29B H 0.373902 0.077697 0.150030 0.070 Uiso 1 1 calc R U . . .
H29C H 0.409139 0.022700 0.138445 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5526(10) 0.1022(6) 0.1651(6) 0.073(4) Uani 1 1 d . U . . .
H30A H 0.578372 0.070197 0.166039 0.110 Uiso 1 1 calc R U . . .
H30B H 0.529433 0.110130 0.197761 0.110 Uiso 1 1 calc R U . . .
H30C H 0.598285 0.135291 0.164965 0.110 Uiso 1 1 calc R U . . .
C31 C 0.5021(11) 0.0606(5) 0.0648(6) 0.068(4) Uani 1 1 d . U . . .
H31A H 0.527612 0.030428 0.074306 0.103 Uiso 1 1 calc R U . . .
H31B H 0.546344 0.088294 0.055174 0.103 Uiso 1 1 calc R U . . .
H31C H 0.450379 0.044793 0.033303 0.103 Uiso 1 1 calc R U . . .
C32 C 0.4442(9) 0.3190(4) -0.0872(4) 0.042(3) Uani 1 1 d . . . . .
H32A H 0.470065 0.355124 -0.060198 0.063 Uiso 1 1 calc R U . . .
H32B H 0.380423 0.307112 -0.090143 0.063 Uiso 1 1 calc R U . . .
H32C H 0.453978 0.322969 -0.123231 0.063 Uiso 1 1 calc R U . . .
C33 C 0.8066(8) 0.2589(5) 0.1351(5) 0.041(3) Uani 1 1 d . U . . .
C34 C 0.8604(11) 0.2883(6) 0.1905(6) 0.086(5) Uani 1 1 d . U . . .
H34A H 0.908691 0.270871 0.200545 0.129 Uiso 1 1 calc R U . . .
H34B H 0.823412 0.285806 0.216929 0.129 Uiso 1 1 calc R U . . .
H34C H 0.885104 0.327858 0.191371 0.129 Uiso 1 1 calc R U . . .
C35 C 0.7736(10) 0.1975(5) 0.1333(8) 0.089(5) Uani 1 1 d . U . . .
H35A H 0.776215 0.174887 0.098261 0.134 Uiso 1 1 calc R U . . .
H35B H 0.712304 0.189592 0.136646 0.134 Uiso 1 1 calc R U . . .
H35C H 0.810830 0.188176 0.163967 0.134 Uiso 1 1 calc R U . . .
C36 C 0.8566(11) 0.2633(7) 0.0931(7) 0.083(5) Uani 1 1 d . U . . .
H36A H 0.919148 0.281667 0.111046 0.124 Uiso 1 1 calc R U . . .
H36B H 0.833271 0.285667 0.068817 0.124 Uiso 1 1 calc R U . . .
H36C H 0.850913 0.225647 0.071244 0.124 Uiso 1 1 calc R U . . .
C37 C 0.4873(8) 0.2754(4) -0.0687(4) 0.032(3) Uani 1 1 d . . . . .
C38 C 0.4384(9) 0.2163(4) -0.1054(4) 0.043(3) Uani 1 1 d . . . . .
H38A H 0.377241 0.215550 -0.122193 0.064 Uiso 1 1 calc R U . . .
H38B H 0.438242 0.188482 -0.082886 0.064 Uiso 1 1 calc R U . . .
H38C H 0.468546 0.207188 -0.134514 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5848(8) 0.2887(5) -0.0687(5) 0.045(3) Uani 1 1 d . . . . .
H39A H 0.590574 0.283860 -0.106765 0.067 Uiso 1 1 calc R U . . .
H39B H 0.612721 0.263266 -0.050917 0.067 Uiso 1 1 calc R U . . .
H39C H 0.614018 0.327690 -0.048312 0.067 Uiso 1 1 calc R U . . .
C40 C 0.8695(8) 0.3950(4) -0.0066(5) 0.036(3) Uani 1 1 d . . . . .
C41 C 0.9508(9) 0.3815(5) 0.0228(5) 0.046(3) Uani 1 1 d . . . . .
H41A H 0.942917 0.340357 0.015889 0.055 Uiso 1 1 calc R U . . .
H41B H 0.964457 0.397409 0.063026 0.055 Uiso 1 1 calc R U . . .
C42 C 1.0238(9) 0.4090(6) -0.0018(5) 0.058(4) Uani 1 1 d . . . . .
H42A H 1.054994 0.447548 0.020383 0.069 Uiso 1 1 calc R U . . .
H42B H 1.067350 0.386556 -0.004264 0.069 Uiso 1 1 calc R U . . .
C44 C 0.8179(10) 0.4214(6) -0.0923(5) 0.059(4) Uani 1 1 d . . . . .
H44A H 0.801319 0.390125 -0.124947 0.089 Uiso 1 1 calc R U . . .
H44B H 0.841170 0.456654 -0.102247 0.089 Uiso 1 1 calc R U . . .
H44C H 0.765776 0.423660 -0.078087 0.089 Uiso 1 1 calc R U . . .
C45 C 0.6783(7) 0.5043(4) 0.0508(4) 0.021(2) Uani 1 1 d . . . . .
C46 C 0.6304(8) 0.5494(4) 0.0697(4) 0.037(3) Uani 1 1 d . . . . .
H46A H 0.661737 0.571022 0.107258 0.055 Uiso 1 1 calc R U . . .
H46B H 0.569419 0.530850 0.069011 0.055 Uiso 1 1 calc R U . . .
H46C H 0.629979 0.574797 0.044638 0.055 Uiso 1 1 calc R U . . .
C47 C 0.7756(7) 0.5296(4) 0.0560(4) 0.032(3) Uani 1 1 d . . . . .
H47A H 0.806379 0.499775 0.054104 0.047 Uiso 1 1 calc R U . . .
H47B H 0.801348 0.557164 0.091474 0.047 Uiso 1 1 calc R U . . .
H47C H 0.782044 0.548255 0.025871 0.047 Uiso 1 1 calc R U . . .
C48 C 0.6323(9) 0.4688(4) -0.0073(4) 0.043(3) Uani 1 1 d . . . . .
H48A H 0.633723 0.492994 -0.033547 0.064 Uiso 1 1 calc R U . . .
H48B H 0.570646 0.450759 -0.008911 0.064 Uiso 1 1 calc R U . . .
H48C H 0.662909 0.439979 -0.016960 0.064 Uiso 1 1 calc R U . . .
C49 C 0.4862(8) 0.5868(4) 0.2211(4) 0.031(3) Uani 1 1 d . . . . .
C50 C 0.4297(11) 0.6014(5) 0.2601(5) 0.064(5) Uani 1 1 d . . . . .
H50A H 0.463099 0.606953 0.298247 0.096 Uiso 1 1 calc R U . . .
H50B H 0.375767 0.570728 0.251998 0.096 Uiso 1 1 calc R U . . .
H50C H 0.413670 0.636097 0.255168 0.096 Uiso 1 1 calc R U . . .
C51 C 0.5679(9) 0.6327(5) 0.2281(6) 0.060(4) Uani 1 1 d . . . . .
H51A H 0.551415 0.667397 0.224045 0.090 Uiso 1 1 calc R U . . .
H51B H 0.598946 0.621865 0.199993 0.090 Uiso 1 1 calc R U . . .
H51C H 0.606761 0.638796 0.264885 0.090 Uiso 1 1 calc R U . . .
C52 C 0.4310(9) 0.5739(5) 0.1623(5) 0.049(3) Uani 1 1 d . . . . .
H52A H 0.410540 0.606768 0.155779 0.073 Uiso 1 1 calc R U . . .
H52B H 0.379717 0.541816 0.156455 0.073 Uiso 1 1 calc R U . . .
H52C H 0.466905 0.564689 0.136647 0.073 Uiso 1 1 calc R U . . .
C53 C 0.7956(12) 0.7629(6) 0.3775(7) 0.086(5) Uani 1 1 d . U . . .
H53A H 0.852333 0.791430 0.392893 0.130 Uiso 1 1 calc R U . . .
H53B H 0.806154 0.725473 0.370572 0.130 Uiso 1 1 calc R U . . .
H53C H 0.758390 0.765171 0.403659 0.130 Uiso 1 1 calc R U . . .
C54 C 0.6821(11) 0.7957(5) 0.3179(6) 0.057(4) Uani 1 1 d . . . . .
C55 C 0.6533(10) 0.7934(6) 0.2565(5) 0.063(4) Uani 1 1 d . . . . .
H55A H 0.652381 0.831140 0.250364 0.075 Uiso 1 1 calc R U . . .
H55B H 0.593664 0.767389 0.239708 0.075 Uiso 1 1 calc R U . . .
C56 C 0.7235(12) 0.7717(7) 0.2323(7) 0.098(5) Uani 1 1 d . U . . .
H56A H 0.694228 0.739158 0.200552 0.118 Uiso 1 1 calc R U . . .
H56B H 0.758604 0.801643 0.218897 0.118 Uiso 1 1 calc R U . . .
C57 C 0.7830(13) 0.7547(7) 0.2750(8) 0.097(4) Uani 1 1 d . U . . .
H57A H 0.845841 0.774518 0.280090 0.117 Uiso 1 1 calc R U . . .
H57B H 0.775801 0.713564 0.266049 0.117 Uiso 1 1 calc R U . . .
C58 C 0.1703(14) 0.8855(7) 0.7475(7) 0.101(7) Uani 1 1 d . . . . .
H58A H 0.166653 0.849017 0.724083 0.152 Uiso 1 1 calc R U . . .
H58B H 0.157002 0.880179 0.782485 0.152 Uiso 1 1 calc R U . . .
H58C H 0.230185 0.910139 0.754917 0.152 Uiso 1 1 calc R U . . .
C59 C 0.1187(12) 0.9354(7) 0.6770(7) 0.074(5) Uani 1 1 d . . . . .
C60 C 0.0448(13) 0.9567(9) 0.6566(7) 0.101(6) Uani 1 1 d . . . . .
H60A H 0.021847 0.943274 0.616061 0.121 Uiso 1 1 calc R U . C 13
H60B H 0.060009 0.998288 0.666969 0.121 Uiso 1 1 calc R U . C 13
C62 C 0.8455(9) 0.4494(5) 0.3243(4) 0.044(3) Uani 1 1 d . U . . .
C63 C 0.8429(11) 0.4933(6) 0.3724(5) 0.074(4) Uani 1 1 d . U . . .
H63A H 0.902558 0.518004 0.389221 0.112 Uiso 1 1 calc R U . . .
H63B H 0.821212 0.474924 0.399728 0.112 Uiso 1 1 calc R U . . .
H63C H 0.803142 0.515557 0.359539 0.112 Uiso 1 1 calc R U . . .
C64 C 0.8398(11) 0.3927(6) 0.3416(6) 0.084(5) Uani 1 1 d . U . . .
H64A H 0.832431 0.362672 0.309081 0.126 Uiso 1 1 calc R U . . .
H64B H 0.789019 0.384124 0.357705 0.126 Uiso 1 1 calc R U . . .
H64C H 0.894273 0.395560 0.368899 0.126 Uiso 1 1 calc R U . . .
C65 C 0.9228(11) 0.4641(8) 0.3022(6) 0.087(5) Uani 1 1 d . U . . .
H65A H 0.930134 0.502142 0.296109 0.131 Uiso 1 1 calc R U . . .
H65B H 0.914482 0.437300 0.267120 0.131 Uiso 1 1 calc R U . . .
H65C H 0.975713 0.462736 0.328521 0.131 Uiso 1 1 calc R U . . .
C66 C 0.5461(10) 0.4147(5) 0.4280(4) 0.052(3) Uani 1 1 d . U . . .
C67 C 0.4680(11) 0.3873(7) 0.4488(5) 0.080(5) Uani 1 1 d . U . . .
H67A H 0.456268 0.346347 0.437830 0.121 Uiso 1 1 calc R U . . .
H67B H 0.415445 0.398637 0.432897 0.121 Uiso 1 1 calc R U . . .
H67C H 0.482234 0.399501 0.489165 0.121 Uiso 1 1 calc R U . . .
C68 C 0.5793(12) 0.4767(5) 0.4584(5) 0.083(5) Uani 1 1 d . U . . .
H68A H 0.555935 0.482557 0.491230 0.125 Uiso 1 1 calc R U . . .
H68B H 0.559143 0.499752 0.433993 0.125 Uiso 1 1 calc R U . . .
H68C H 0.644163 0.487397 0.469649 0.125 Uiso 1 1 calc R U . . .
C69 C 0.6128(10) 0.3828(7) 0.4344(5) 0.071(4) Uani 1 1 d . U . . .
H69A H 0.635707 0.385152 0.473715 0.107 Uiso 1 1 calc R U . . .
H69B H 0.661445 0.398559 0.418991 0.107 Uiso 1 1 calc R U . . .
H69C H 0.585688 0.343355 0.414923 0.107 Uiso 1 1 calc R U . . .
C70 C 0.1854(8) 0.2501(5) -0.1136(4) 0.040(3) Uani 1 1 d . . . . .
C71 C 0.1926(8) 0.3118(4) -0.1088(5) 0.040(3) Uani 1 1 d . . . . .
H71A H 0.236235 0.328242 -0.128035 0.049 Uiso 1 1 calc R U . . .
H71B H 0.210018 0.332764 -0.069683 0.049 Uiso 1 1 calc R U . . .
C72 C 0.1000(9) 0.3128(5) -0.1365(5) 0.048(3) Uani 1 1 d . . . . .
H72A H 0.101677 0.344073 -0.155332 0.057 Uiso 1 1 calc R U . . .
H72B H 0.063894 0.316803 -0.109335 0.057 Uiso 1 1 calc R U . . .
C73 C 0.0626(8) 0.2554(5) -0.1785(4) 0.039(3) Uani 1 1 d . . . . .
H73A H -0.001422 0.240275 -0.182252 0.047 Uiso 1 1 calc R U . . .
H73B H 0.072843 0.257885 -0.215228 0.047 Uiso 1 1 calc R U . . .
C74 C 0.0914(9) 0.1591(5) -0.1726(5) 0.052(4) Uani 1 1 d . . . . .
H74A H 0.143354 0.145718 -0.159926 0.078 Uiso 1 1 calc R U . . .
H74B H 0.073029 0.148654 -0.212989 0.078 Uiso 1 1 calc R U . . .
H74C H 0.042901 0.142005 -0.157683 0.078 Uiso 1 1 calc R U . . .
C75 C 0.1051(7) 0.2126(4) 0.0247(4) 0.029(2) Uani 1 1 d . . . . .
C76 C 0.0965(8) 0.2655(4) 0.0055(4) 0.033(3) Uani 1 1 d . . . . .
H76A H 0.038411 0.258100 -0.020104 0.050 Uiso 1 1 calc R U . . .
H76B H 0.143101 0.276588 -0.013338 0.050 Uiso 1 1 calc R U . . .
H76C H 0.102514 0.295887 0.037384 0.050 Uiso 1 1 calc R U . . .
C77 C 0.0922(8) 0.1635(4) -0.0246(4) 0.041(3) Uani 1 1 d . . . . .
H77A H 0.030124 0.151672 -0.045536 0.061 Uiso 1 1 calc R U . . .
H77B H 0.108267 0.131934 -0.011210 0.061 Uiso 1 1 calc R U . . .
H77C H 0.130062 0.175500 -0.048485 0.061 Uiso 1 1 calc R U . . .
C78 C 0.0400(8) 0.1986(5) 0.0594(5) 0.044(3) Uani 1 1 d . . . . .
H78A H 0.045065 0.232180 0.087724 0.066 Uiso 1 1 calc R U . . .
H78B H 0.053346 0.168855 0.077239 0.066 Uiso 1 1 calc R U . . .
H78C H -0.020351 0.185570 0.035730 0.066 Uiso 1 1 calc R U . . .
C79 C 0.7800(10) 1.1915(6) 0.3939(5) 0.064(4) Uani 1 1 d . . . . .
H79A H 0.805098 1.166511 0.371028 0.097 Uiso 1 1 calc R U . . .
H79B H 0.811579 1.198756 0.432694 0.097 Uiso 1 1 calc R U . . .
H79C H 0.786173 1.227143 0.382438 0.097 Uiso 1 1 calc R U . . .
C80 C 0.6831(9) 1.1640(5) 0.3868(5) 0.048(3) Uani 1 1 d . . . . .
C81 C 0.6345(11) 1.2085(6) 0.4040(6) 0.066(4) Uani 1 1 d . . . . .
H81A H 0.632524 1.232552 0.377703 0.100 Uiso 1 1 calc R U . . .
H81B H 0.666075 1.231537 0.441003 0.100 Uiso 1 1 calc R U . . .
H81C H 0.574051 1.189702 0.404186 0.100 Uiso 1 1 calc R U . . .
C82 C 0.4751(12) 0.9314(5) 0.2436(4) 0.061(5) Uani 1 1 d D . . . .
C86 C 0.1436(12) 0.8805(6) 0.3325(5) 0.072(5) Uani 1 1 d . . . . .
C90 C 0.1657(10) 1.0663(6) 0.5186(6) 0.071(5) Uani 1 1 d D . . . .
C94 C 0.8174(10) 1.3205(5) 0.6902(5) 0.056(4) Uani 1 1 d . . . . .
C95 C 0.8773(12) 1.3108(7) 0.7388(6) 0.086(5) Uani 1 1 d . . . . .
H95A H 0.841294 1.281820 0.752826 0.103 Uiso 1 1 calc R U . D 7
H95B H 0.922012 1.294279 0.725014 0.103 Uiso 1 1 calc R U . D 7
C98 C 0.5118(12) 1.2534(5) 0.5608(5) 0.059(5) Uani 1 1 d . . . . .
C99 C 0.4163(12) 1.2395(6) 0.5258(7) 0.088(6) Uani 1 1 d . . . . .
H99A H 0.375396 1.222893 0.546076 0.132 Uiso 1 1 calc R U . . .
H99B H 0.409507 1.212778 0.490977 0.132 Uiso 1 1 calc R U . . .
H99C H 0.402927 1.274074 0.518121 0.132 Uiso 1 1 calc R U . . .
C100 C 0.5782(13) 1.2786(5) 0.5334(7) 0.089(6) Uani 1 1 d . . . . .
H10A H 0.579005 1.318140 0.535634 0.133 Uiso 1 1 calc R U . . .
H10B H 0.562893 1.258262 0.494614 0.133 Uiso 1 1 calc R U . . .
H10C H 0.636749 1.276148 0.551829 0.133 Uiso 1 1 calc R U . . .
C101 C 0.6406(9) 1.1324(6) 0.3283(5) 0.059(4) Uani 1 1 d . . . . .
H10D H 0.627378 1.158706 0.305831 0.088 Uiso 1 1 calc R U . . .
H10E H 0.585562 1.104969 0.326794 0.088 Uiso 1 1 calc R U . . .
H10F H 0.681022 1.112640 0.314022 0.088 Uiso 1 1 calc R U . . .
C102 C 0.5190(12) 1.2891(5) 0.6152(5) 0.080(6) Uani 1 1 d . . . . .
H10G H 0.578055 1.294811 0.639092 0.120 Uiso 1 1 calc R U . . .
H10H H 0.474075 1.270718 0.631961 0.120 Uiso 1 1 calc R U . . .
H10I H 0.509796 1.325576 0.610800 0.120 Uiso 1 1 calc R U . . .
C106 C 0.7799(12) 0.2515(6) -0.1005(7) 0.078(5) Uani 1 1 d . . . . .
H10V H 0.728454 0.259718 -0.123187 0.094 Uiso 1 1 calc R U . . .
H10T H 0.813492 0.285716 -0.071444 0.094 Uiso 1 1 calc R U . . .
C107 C 0.7502(13) 0.2028(6) -0.0754(8) 0.093(6) Uani 1 1 d . . . . .
H10Y H 0.754509 0.216187 -0.035590 0.112 Uiso 1 1 calc R U . . .
H10Q H 0.688314 0.181553 -0.094166 0.112 Uiso 1 1 calc R U . . .
C109 C 0.8069(11) 0.1181(6) -0.0610(7) 0.078(5) Uani 1 1 d . . . . .
H10P H 0.851882 0.100184 -0.071421 0.117 Uiso 1 1 calc R U . . .
H10R H 0.748229 0.091575 -0.076012 0.117 Uiso 1 1 calc R U . . .
H10S H 0.818907 0.128996 -0.020678 0.117 Uiso 1 1 calc R U . . .
C110 C 0.181(2) 0.4724(11) 0.4100(11) 0.060(7) Uiso 0.5 1 d D . P . .
H11A H 0.223092 0.507895 0.410062 0.072 Uiso 0.5 1 calc R U P E 18
H11B H 0.131888 0.461000 0.376337 0.072 Uiso 0.5 1 calc R U P E 18
C1A C 0.247(3) 0.3673(14) 0.4767(14) 0.097(11) Uiso 0.5 1 d . . P . .
H1A1 H 0.303038 0.380733 0.504736 0.146 Uiso 0.5 1 calc R U P . .
H1A2 H 0.254896 0.345276 0.442991 0.146 Uiso 0.5 1 calc R U P . .
H1A3 H 0.202740 0.343654 0.490492 0.146 Uiso 0.5 1 calc R U P . .
C1C C 0.183(2) 0.4319(12) 0.4912(12) 0.068(8) Uiso 0.5 1 d D . P . .
H1C1 H 0.223113 0.451335 0.527959 0.082 Uiso 0.5 1 calc R U P F 18
H1C2 H 0.132633 0.404588 0.496585 0.082 Uiso 0.5 1 calc R U P F 18
C112 C 0.8378(9) 0.2326(5) -0.1356(5) 0.054(4) Uani 1 1 d . . . . .
H11Y H 0.806284 0.222438 -0.175174 0.065 Uiso 1 1 calc R U . . .
H11X H 0.892542 0.262791 -0.129821 0.065 Uiso 1 1 calc R U . . .
C113 C 0.8588(8) 0.1839(6) -0.1187(5) 0.043(3) Uani 1 1 d . . . . .
C119 C 0.9739(10) 0.4100(6) -0.0586(6) 0.061(4) Uani 1 1 d . . . . .
H11C H 1.002366 0.443405 -0.070395 0.074 Uiso 1 1 calc R U . . .
H11D H 0.970222 0.375638 -0.086277 0.074 Uiso 1 1 calc R U . . .
C122 C 0.230(2) 0.4228(12) 0.4176(12) 0.062(8) Uiso 0.5 1 d . . P Q .
C88B C 0.073(4) 0.874(3) 0.358(3) 0.10(2) Uiso 0.3 1 d . . P G 1
H88A H 0.092252 0.898451 0.395273 0.147 Uiso 0.3 1 calc R U P G 1
H88B H 0.053413 0.834864 0.359834 0.147 Uiso 0.3 1 calc R U P G 1
H88C H 0.023765 0.884652 0.336309 0.147 Uiso 0.3 1 calc R U P G 1
C89A C 0.177(3) 0.8633(17) 0.2745(17) 0.023(9) Uiso 0.3 1 d . . P G 1
H89A H 0.199307 0.829755 0.274777 0.035 Uiso 0.3 1 calc R U P G 1
H89B H 0.224767 0.894566 0.272776 0.035 Uiso 0.3 1 calc R U P G 1
H89C H 0.127383 0.855484 0.242296 0.035 Uiso 0.3 1 calc R U P G 1
C87A C 0.162(3) 0.9402(14) 0.3217(14) 0.033(8) Uiso 0.3 1 d . . P G 1
H87A H 0.118083 0.940693 0.289139 0.049 Uiso 0.3 1 calc R U P G 1
H87B H 0.221508 0.950432 0.315312 0.049 Uiso 0.3 1 calc R U P G 1
H87C H 0.158878 0.967208 0.353833 0.049 Uiso 0.3 1 calc R U P G 1
C87B C 0.1101(16) 0.9309(9) 0.3397(9) 0.072(6) Uiso 0.7 1 d . . P G 2
H87D H 0.070069 0.930581 0.305034 0.108 Uiso 0.7 1 calc R U P G 2
H87E H 0.159962 0.964622 0.350140 0.108 Uiso 0.7 1 calc R U P G 2
H87F H 0.078091 0.931026 0.368810 0.108 Uiso 0.7 1 calc R U P G 2
C88A C 0.0747(13) 0.8299(7) 0.3327(7) 0.053(5) Uiso 0.7 1 d . . P G 2
H88D H 0.058837 0.835057 0.368227 0.080 Uiso 0.7 1 calc R U P G 2
H88E H 0.097779 0.796699 0.327037 0.080 Uiso 0.7 1 calc R U P G 2
H88F H 0.021999 0.824564 0.302925 0.080 Uiso 0.7 1 calc R U P G 2
C89B C 0.161(3) 0.865(2) 0.278(2) 0.17(2) Uiso 0.7 1 d . . P G 2
H89D H 0.109932 0.864379 0.249236 0.252 Uiso 0.7 1 calc R U P G 2
H89E H 0.173065 0.828117 0.272732 0.252 Uiso 0.7 1 calc R U P G 2
H89F H 0.213247 0.893191 0.275701 0.252 Uiso 0.7 1 calc R U P G 2
C84A C 0.412(4) 0.961(2) 0.237(2) 0.14(2) Uiso 0.4 1 d . . P H 3
H84A H 0.389729 0.959078 0.197213 0.203 Uiso 0.4 1 calc R U P H 3
H84B H 0.438301 1.000954 0.256170 0.203 Uiso 0.4 1 calc R U P H 3
H84C H 0.362427 0.945601 0.251513 0.203 Uiso 0.4 1 calc R U P H 3
C83A C 0.5099(19) 0.8864(10) 0.2097(9) 0.014(5) Uiso 0.4 1 d . . P H 3
H83A H 0.510163 0.855087 0.227751 0.021 Uiso 0.4 1 calc R U P H 3
H83B H 0.570267 0.903387 0.207791 0.021 Uiso 0.4 1 calc R U P H 3
H83C H 0.471275 0.872415 0.172292 0.021 Uiso 0.4 1 calc R U P H 3
C85A C 0.561(3) 0.970(2) 0.236(2) 0.13(2) Uiso 0.4 1 d D . P H 3
H85A H 0.551230 0.975000 0.198552 0.188 Uiso 0.4 1 calc R U P H 3
H85B H 0.609892 0.952333 0.243620 0.188 Uiso 0.4 1 calc R U P H 3
H85C H 0.575945 1.006607 0.262403 0.188 Uiso 0.4 1 calc R U P H 3
C83B C 0.472(2) 0.8773(13) 0.2093(13) 0.095(12) Uiso 0.6 1 d . . P H 4
H83D H 0.487215 0.882835 0.174824 0.142 Uiso 0.6 1 calc R U P H 4
H83E H 0.412344 0.852255 0.200872 0.142 Uiso 0.6 1 calc R U P H 4
H83F H 0.514640 0.860531 0.229079 0.142 Uiso 0.6 1 calc R U P H 4
C84B C 0.3738(15) 0.9215(9) 0.2288(8) 0.048(5) Uiso 0.6 1 d . . P H 4
H84D H 0.353706 0.925470 0.191060 0.072 Uiso 0.6 1 calc R U P H 4
H84E H 0.357393 0.949173 0.254535 0.072 Uiso 0.6 1 calc R U P H 4
H84F H 0.345718 0.883518 0.231302 0.072 Uiso 0.6 1 calc R U P H 4
C85B C 0.5256(19) 0.9886(10) 0.2353(10) 0.064(7) Uiso 0.6 1 d . . P H 4
H85D H 0.577290 1.006143 0.266626 0.095 Uiso 0.6 1 calc R U P H 4
H85E H 0.486242 1.013567 0.233118 0.095 Uiso 0.6 1 calc R U P H 4
H85F H 0.545195 0.982195 0.201131 0.095 Uiso 0.6 1 calc R U P H 4
N7 N 0.1115(15) 0.2596(10) 0.4028(10) 0.057(6) Uiso 0.5 1 d D . P I 5
C121 C 0.189(3) 0.2504(16) 0.4433(15) 0.107(13) Uiso 0.5 1 d . . P I 5
H12A H 0.211922 0.221260 0.424272 0.160 Uiso 0.5 1 calc R U P I 5
H12B H 0.168512 0.238498 0.474191 0.160 Uiso 0.5 1 calc R U P I 5
H12C H 0.236047 0.285593 0.457282 0.160 Uiso 0.5 1 calc R U P I 5
C120 C 0.0068(16) 0.2435(13) 0.3944(14) 0.068(9) Uiso 0.5 1 d D . P I 5
H12D H -0.023543 0.208624 0.365465 0.082 Uiso 0.5 1 calc R U P I 5
H12E H -0.010956 0.240801 0.429112 0.082 Uiso 0.5 1 calc R U P I 5
C10B C -0.006(2) 0.2976(13) 0.3753(14) 0.065(10) Uiso 0.5 1 d . . P I 5
H10L H 0.020076 0.331942 0.405496 0.078 Uiso 0.5 1 calc R U P I 5
H10M H -0.069559 0.294869 0.360062 0.078 Uiso 0.5 1 calc R U P I 5
N23 N 0.0815(14) 0.2368(8) 0.3804(8) 0.034(5) Uiso 0.5 1 d . . P I 6
C13 C 0.1372(16) 0.2065(9) 0.4119(8) 0.033(5) Uiso 0.5 1 d . . P I 6
H13A H 0.115115 0.165930 0.395760 0.050 Uiso 0.5 1 calc R U P I 6
H13B H 0.133925 0.214333 0.450533 0.050 Uiso 0.5 1 calc R U P I 6
H13C H 0.198765 0.219334 0.410118 0.050 Uiso 0.5 1 calc R U P I 6
C24 C 0.035(2) 0.2748(16) 0.4138(11) 0.086(11) Uiso 0.5 1 d D . P I 6
H24A H 0.074654 0.311939 0.434793 0.103 Uiso 0.5 1 calc R U P I 6
H24B H 0.002553 0.255962 0.437496 0.103 Uiso 0.5 1 calc R U P I 6
C10A C -0.0262(19) 0.2762(13) 0.3570(10) 0.052(8) Uiso 0.5 1 d D . P I 6
H10N H -0.065531 0.238589 0.336995 0.063 Uiso 0.5 1 calc R U P I 6
H10O H -0.061861 0.303585 0.361830 0.063 Uiso 0.5 1 calc R U P I 6
C97A C 0.789(3) 1.4020(17) 0.6731(17) 0.105(14) Uiso 0.5 1 d . . P J 7
H97A H 0.771597 1.380340 0.634651 0.158 Uiso 0.5 1 calc R U P J 7
H97B H 0.828107 1.438982 0.675957 0.158 Uiso 0.5 1 calc R U P J 7
H97C H 0.736228 1.406702 0.685357 0.158 Uiso 0.5 1 calc R U P J 7
N3B N 0.840(2) 1.3693(14) 0.7110(14) 0.084(10) Uiso 0.5 1 d . . P J 7
C96A C 0.893(2) 1.4032(12) 0.7554(12) 0.058(8) Uiso 0.5 1 d . . P J 7
H96A H 0.862502 1.424479 0.778605 0.069 Uiso 0.5 1 calc R U P J 7
H96B H 0.944207 1.428774 0.748723 0.069 Uiso 0.5 1 calc R U P J 7
C11R C 0.917(4) 1.3498(19) 0.778(2) 0.109(19) Uiso 0.5 1 d . . P J 7
H11E H 0.981392 1.353533 0.786538 0.130 Uiso 0.5 1 calc R U P J 7
H11F H 0.895065 1.345599 0.811242 0.130 Uiso 0.5 1 calc R U P J 7
C97B C 0.818(2) 1.4041(13) 0.6528(13) 0.066(9) Uiso 0.5 1 d . . P J 8
H97D H 0.842851 1.396203 0.620645 0.099 Uiso 0.5 1 calc R U P J 8
H97E H 0.837758 1.444580 0.669627 0.099 Uiso 0.5 1 calc R U P J 8
H97F H 0.753640 1.392037 0.641044 0.099 Uiso 0.5 1 calc R U P J 8
N3A N 0.8473(15) 1.3762(8) 0.6896(9) 0.035(5) Uiso 0.5 1 d . . P J 8
C96B C 0.912(2) 1.4101(12) 0.7331(12) 0.060(8) Uiso 0.5 1 d . . P J 8
H96C H 0.897145 1.445663 0.746746 0.072 Uiso 0.5 1 calc R U P J 8
H96D H 0.969645 1.418660 0.723731 0.072 Uiso 0.5 1 calc R U P J 8
C11G C 0.911(2) 1.3684(13) 0.7812(13) 0.047(8) Uiso 0.5 1 d . . P J 8
H11G H 0.971020 1.373654 0.804823 0.056 Uiso 0.5 1 calc R U P J 8
H11H H 0.869743 1.374551 0.804513 0.056 Uiso 0.5 1 calc R U P J 8
C9A C 0.186(2) 0.6455(13) 0.4898(13) 0.063(8) Uiso 0.5 1 d . . P K 9
H9A1 H 0.212887 0.629478 0.461503 0.095 Uiso 0.5 1 calc R U P K 9
H9A2 H 0.164569 0.616886 0.508991 0.095 Uiso 0.5 1 calc R U P K 9
H9A3 H 0.229778 0.677499 0.516301 0.095 Uiso 0.5 1 calc R U P K 9
C9B C 0.160(2) 0.6543(13) 0.5088(13) 0.068(9) Uiso 0.5 1 d . . P K 10
H9B1 H 0.196874 0.630520 0.495899 0.102 Uiso 0.5 1 calc R U P K 10
H9B2 H 0.122312 0.634845 0.528980 0.102 Uiso 0.5 1 calc R U P K 10
H9B3 H 0.198741 0.689754 0.533197 0.102 Uiso 0.5 1 calc R U P K 10
C43A C 0.185(4) -0.052(2) -0.078(2) 0.076(17) Uiso 0.3 1 d . . P L 11
H43A H 0.177019 -0.054768 -0.041540 0.115 Uiso 0.3 1 calc R U P L 11
H43B H 0.211309 -0.081013 -0.092798 0.115 Uiso 0.3 1 calc R U P L 11
H43C H 0.127108 -0.055957 -0.103012 0.115 Uiso 0.3 1 calc R U P L 11
C43B C 0.221(2) -0.0464(12) -0.0511(12) 0.108(10) Uiso 0.7 1 d . . P L 12
H43D H 0.274891 -0.053905 -0.031956 0.162 Uiso 0.7 1 calc R U P L 12
H43E H 0.187413 -0.078884 -0.081422 0.162 Uiso 0.7 1 calc R U P L 12
H43F H 0.184196 -0.039672 -0.025060 0.162 Uiso 0.7 1 calc R U P L 12
C25A C 0.2797(14) 0.0077(7) -0.1219(7) 0.100(4) Uani 1 1 d . U . M 12
H25C H 0.236538 -0.016758 -0.155784 0.120 Uiso 1 1 calc R U . M 12
H25D H 0.335451 -0.004056 -0.117742 0.120 Uiso 1 1 calc R U . M 12
C26B C 0.2965(14) 0.0706(8) -0.1242(7) 0.114(5) Uani 1 1 d . U . M 12
H26C H 0.356511 0.084693 -0.129274 0.137 Uiso 1 1 calc R U . M 12
H26D H 0.252616 0.075031 -0.155382 0.137 Uiso 1 1 calc R U . M 12
C11X C 0.037(4) 0.941(3) 0.7476(17) 0.092(19) Uiso 0.3 1 d D . P N 13
H11I H 0.007085 0.919373 0.770855 0.110 Uiso 0.3 1 calc R U P N 13
H11J H 0.062154 0.980861 0.766664 0.110 Uiso 0.3 1 calc R U P N 13
C9D C -0.020(3) 0.930(2) 0.6873(16) 0.047(12) Uiso 0.3 1 d D . P N 13
H9D1 H -0.045210 0.889700 0.670482 0.057 Uiso 0.3 1 calc R U P N 13
H9D2 H -0.069040 0.948794 0.686665 0.057 Uiso 0.3 1 calc R U P N 13
C11Y C 0.0197(18) 0.9072(11) 0.7269(11) 0.082(7) Uiso 0.7 1 d . . P N 14
H11K H 0.019708 0.912357 0.766412 0.099 Uiso 0.7 1 calc R U P N 14
H11W H -0.020368 0.869964 0.706555 0.099 Uiso 0.7 1 calc R U P N 14
C9C C -0.011(2) 0.9533(12) 0.7042(12) 0.093(10) Uiso 0.7 1 d . . P N 14
H9C1 H 0.006473 0.989098 0.732593 0.111 Uiso 0.7 1 calc R U P N 14
H9C2 H -0.075463 0.942506 0.688206 0.111 Uiso 0.7 1 calc R U P N 14
C91A C 0.107(2) 1.0349(13) 0.4708(12) 0.062(9) Uiso 0.5 1 d . . P O 15
H91A H 0.092637 0.995293 0.472456 0.093 Uiso 0.5 1 calc R U P O 15
H91B H 0.133789 1.038915 0.439742 0.093 Uiso 0.5 1 calc R U P O 15
H91C H 0.053200 1.047825 0.465875 0.093 Uiso 0.5 1 calc R U P O 15
C92B C 0.121(2) 1.0772(13) 0.5653(11) 0.033(7) Uiso 0.5 1 d . . P O 15
H92A H 0.074492 1.095937 0.554577 0.050 Uiso 0.5 1 calc R U P O 15
H92B H 0.164591 1.101209 0.598460 0.050 Uiso 0.5 1 calc R U P O 15
H92C H 0.094045 1.041326 0.573122 0.050 Uiso 0.5 1 calc R U P O 15
C93B C 0.213(2) 1.1293(10) 0.5153(15) 0.076(11) Uiso 0.5 1 d D . P O 15
H93A H 0.246073 1.127230 0.486939 0.114 Uiso 0.5 1 calc R U P O 15
H93B H 0.252927 1.149750 0.551101 0.114 Uiso 0.5 1 calc R U P O 15
H93C H 0.167203 1.149052 0.505775 0.114 Uiso 0.5 1 calc R U P O 15
C91B C 0.094(2) 1.0119(12) 0.4778(14) 0.082(11) Uiso 0.5 1 d D . P O 16
H91D H 0.046103 1.023612 0.456371 0.123 Uiso 0.5 1 calc R U P O 16
H91E H 0.069635 0.986695 0.499456 0.123 Uiso 0.5 1 calc R U P O 16
H91F H 0.122523 0.992131 0.452649 0.123 Uiso 0.5 1 calc R U P O 16
C92A C 0.141(3) 1.0888(17) 0.5778(16) 0.073(13) Uiso 0.5 1 d . . P O 16
H92D H 0.193880 1.098160 0.608242 0.109 Uiso 0.5 1 calc R U P O 16
H92E H 0.094839 1.059163 0.583584 0.109 Uiso 0.5 1 calc R U P O 16
H92F H 0.119176 1.122296 0.576302 0.109 Uiso 0.5 1 calc R U P O 16
C93A C 0.196(3) 1.1156(14) 0.4917(15) 0.078(11) Uiso 0.5 1 d . . P O 16
H93D H 0.213545 1.101382 0.458250 0.117 Uiso 0.5 1 calc R U P O 16
H93E H 0.246045 1.144064 0.517776 0.117 Uiso 0.5 1 calc R U P O 16
H93F H 0.146689 1.132485 0.482005 0.117 Uiso 0.5 1 calc R U P O 16
C9 C 0.002(4) 0.455(2) 0.470(2) 0.049(13) Uiso 0.25 1 d . . P P 17
C13S C 0.022(2) 0.5215(11) 0.5030(14) 0.074(9) Uiso 0.5 1 d . . P P 17
C10 C 0.149(4) 0.476(2) 0.4633(16) 0.20(3) Uiso 0.5 1 d D . P Q 18
H10J H 0.083085 0.466375 0.454656 0.235 Uiso 0.5 1 calc R U P Q 18
H10K H 0.172677 0.513934 0.487837 0.235 Uiso 0.5 1 calc R U P Q 18
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
O55 N1 O30 106(3) . . ?
O55 N1 O32 140(3) . . ?
O30 N1 O32 114(3) . . ?
C54 N2 C57 118.6(15) . . ?
C54 N2 C53 125.1(12) . . ?
C57 N2 C53 116.3(14) . . ?
O45 N4 O45 180.0(17) . 2_676 ?
O45 N4 O46 119.5(11) . . ?
O45 N4 O46 60.5(10) 2_676 . ?
O45 N4 O46 60.5(10) . 2_676 ?
O45 N4 O46 119.5(11) 2_676 2_676 ?
O46 N4 O46 180.0(16) . 2_676 ?
O45 N4 O58 57.2(11) . . ?
O45 N4 O58 122.8(11) 2_676 . ?
O46 N4 O58 63.3(12) . . ?
O46 N4 O58 116.7(12) 2_676 . ?
O45 N4 O58 122.7(11) . 2_676 ?
O45 N4 O58 57.3(11) 2_676 2_676 ?
O46 N4 O58 116.7(12) . 2_676 ?
O46 N4 O58 63.3(12) 2_676 2_676 ?
O58 N4 O58 180.0(13) . 2_676 ?
O44 N5 O42 140.0(18) . . ?
O44 N5 O43 84.2(18) . . ?
O42 N5 O43 124.3(19) . . ?
O47 O5 N15A 66(2) . . ?
C5 N6 C8 113.9(14) . . ?
C5 N6 C9B 125.8(18) . . ?
C8 N6 C9B 119.0(18) . . ?
C5 N6 C9A 120.4(18) . . ?
C8 N6 C9A 122.7(16) . . ?
O21 N8 O20 120.7(9) . . ?
O21 N8 O22 118.7(8) . . ?
O20 N8 O22 120.6(9) . . ?
O25 N9 O24 120.5(11) . . ?
O25 N9 O23 118.6(12) . . ?
O24 N9 O23 120.8(10) . . ?
O27B N10 O26 111.4(15) . . ?
O27B N10 O27A 30.0(14) . . ?
O26 N10 O27A 123.6(11) . . ?
O27B N10 O28B 127.9(17) . . ?
O26 N10 O28B 109.7(13) . . ?
O27A N10 O28B 126.7(15) . . ?
O27B N10 O28A 121.3(19) . . ?
O26 N10 O28A 127.3(13) . . ?
O27A N10 O28A 103.3(16) . . ?
O28B N10 O28A 33.8(13) . . ?
C18 N11 C21 113.6(10) . . ?
C18 N11 C22 123.0(10) . . ?
C21 N11 C22 122.9(10) . . ?
O13 N12 O14 122.7(11) . . ?
O13 N12 O57 127.5(14) . . ?
O14 N12 O57 107.2(14) . . ?
O13 N12 O15 104.4(14) . . ?
O14 N12 O15 127.9(12) . . ?
O57 N12 O15 45.2(10) . . ?
O3 N13 O2 118.3(10) . . ?
O3 N13 O1 120.8(10) . . ?
O2 N13 O1 120.9(10) . . ?
O6 N14 O7 128.8(12) . . ?
O6 N14 O5A 112.8(13) . . ?
O7 N14 O5A 115.7(13) . . ?
O6 N14 O5B 102.3(16) . . ?
O7 N14 O5B 112.2(14) . . ?
O5A N14 O5B 64.5(13) . . ?
O39 N15A O5 136(2) . . ?
O39 N15A O47 117(2) . . ?
O5 N15A O47 47.8(17) . . ?
O39 N15A O40A 115.8(15) . . ?
O5 N15A O40A 105(2) . . ?
O47 N15A O40A 120(2) . . ?
C70 N16 C73 116.2(10) . . ?
C70 N16 C74 121.9(11) . . ?
C73 N16 C74 121.8(9) . . ?
C59 N17 C58 124.6(15) . . ?
C59 N17 C11Y 108.5(16) . . ?
C58 N17 C11Y 126.4(17) . . ?
C59 N17 C11X 104(2) . . ?
C58 N17 C11X 126.8(19) . . ?
O52 N18 O51 116(4) . . ?
O52 N18 O35 118(2) . . ?
O51 N18 O35 64(3) . . ?
O52 N18 O36 80(2) . . ?
O51 N18 O36 63(3) . . ?
O35 N18 O36 126.8(16) . . ?
O52 N18 O34 77(2) . . ?
O51 N18 O34 166(3) . . ?
O35 N18 O34 116.6(17) . . ?
O36 N18 O34 116.2(16) . . ?
O52 N18 O50 125(3) . . ?
O51 N18 O50 108(4) . . ?
O35 N18 O50 56(2) . . ?
O36 N18 O50 152(2) . . ?
O34 N18 O50 66(2) . . ?
O9A N19 O8 112(3) . . ?
O9A N19 O10B 112(4) . . ?
O8 N19 O10B 134.4(19) . . ?
O9A N19 O10A 142(4) . . ?
O8 N19 O10A 105(2) . . ?
O10B N19 O10A 36.2(14) . . ?
O9A N19 O9B 18(3) . . ?
O8 N19 O9B 120.9(12) . . ?
O10B N19 O9B 104.6(17) . . ?
O10A N19 O9B 128(2) . . ?
C40 N20 C44 124.6(11) . . ?
C40 N20 C119 111.6(10) . . ?
C44 N20 C119 122.7(9) . . ?
O18 N21 O17 121.9(12) . . ?
O18 N21 O19 118.5(10) . . ?
O17 N21 O19 119.6(9) . . ?
C23 N22B C25A 115.4(16) . . ?
C23 N22B C43A 129(3) . . ?
C23 N22B C43B 117.0(18) . . ?
C25A N22B C43B 126.3(17) . . ?
O54 N24 O49 120.3(12) . . ?
O54 N24 O53 122.0(13) . . ?
O49 N24 O53 117.7(11) . . ?
C1C N25 C1A 125(3) . . ?
C1C N25 C122 118(3) . . ?
C1A N25 C122 117(3) . . ?
C113 N26 C107 112.3(11) . . ?
C113 N26 C109 125.2(12) . . ?
C107 N26 C109 122.0(12) . . ?
N13 O1 Ag8 122.9(6) . . ?
N13 O2 Ag9 110.0(7) . . ?
C40 O4 Ag8 134.3(8) . . ?
N14 O5A O5B 64.6(13) . . ?
O5A O5B N14 50.9(11) . . ?
O5A O5B O40A 156(2) . . ?
N14 O5B O40A 153(2) . . ?
O5A O5B Ag13 95.2(14) . . ?
N14 O5B Ag13 117.2(15) . . ?
O40A O5B Ag13 71.7(11) . . ?
N19 O8 O9A 26.6(13) . . ?
N19 O8 Ag5 105.7(11) . . ?
O9A O8 Ag5 79.2(14) . . ?
O10B O10A N19 70(3) . . ?
O10A O10B N19 74(3) . . ?
O10A O10B O9A 97(3) . . ?
N19 O10B O9A 25.7(17) . . ?
O9B O9A N19 141(6) . . ?
O9B O9A O8 145(5) . . ?
N19 O9A O8 42(3) . . ?
O9B O9A O10B 115(4) . . ?
N19 O9A O10B 43(3) . . ?
O8 O9A O10B 83(2) . . ?
O9B O9A Ag30 74(4) . . ?
N19 O9A Ag30 124(4) . . ?
O8 O9A Ag30 83.9(15) . . ?
O10B O9A Ag30 167(2) . . ?
O9B O9A Ag5 98(4) . . ?
N19 O9A Ag5 102(4) . . ?
O8 O9A Ag5 60.6(12) . . ?
O10B O9A Ag5 144(2) . . ?
Ag30 O9A Ag5 24.5(5) . . ?
O9A O9B N19 21(4) . . ?
O9A O9B Ag30 89(4) . . ?
N19 O9B Ag30 100.8(11) . . ?
C23 O11 Ag1 119.8(9) . . ?
C18 O12 Ag21 124.5(8) . . ?
N12 O13 Ag21 113.5(8) . . ?
N12 O14 Ag19 122.8(8) . . ?
O57 O15 N12 63.3(17) . . ?
C12 O16 Ag19 131.8(9) . . ?
N21 O17 Ag17 123.0(6) . . ?
N21 O19 Ag15 109.3(6) . . ?
N8 O20 Ag20 120.7(6) . . ?
N9 O23 Ag16 120.1(7) . . ?
N10 O26 Ag4 99.7(7) . . ?
O27B O27A N10 72(3) . . ?
O27A O27B N10 78(3) . . ?
O27A O27B Ag4 103(3) . . ?
N10 O27B Ag4 97.3(15) . . ?
O28B O28A N10 72(3) . . ?
O28A O28B N10 74(3) . . ?
C54 O29 Ag11 126.4(10) . . ?
N1 O30 O55 36.6(16) . . ?
C122 O31 Ag17 146.7(19) . . ?
C5 O33 Ag28 130.3(11) . . ?
N18 O34 O50 59(2) . . ?
N18 O34 O52 45.3(15) . . ?
O50 O34 O52 96(2) . . ?
N18 O34 Ag28 120.6(10) . . ?
O50 O34 Ag28 118(2) . . ?
O52 O34 Ag28 81.5(17) . . ?
N18 O35 O50 68(2) . . ?
N18 O35 O51 56(3) . . ?
O50 O35 O51 111(4) . . ?
N18 O35 Ag29 116.8(13) . . ?
O50 O35 Ag29 66(2) . . ?
O51 O35 Ag29 172(3) . . ?
O51 O36 N18 53(3) . . ?
O51 O36 O52 85(3) . . ?
N18 O36 O52 44.7(15) . . ?
C59 O37 Ag29 130.6(11) . . ?
C94 O38 Ag25 142.5(11) . . ?
N15A O39 Ag15 112.3(11) . . ?
N15A O40A O5B 143.6(16) . . ?
N15A O40A Ag13 104.1(11) . . ?
O5B O40A Ag13 62.6(9) . . ?
C70 O41 Ag3 133.4(7) . . ?
N5 O43 O44 43.0(12) . . ?
N5 O44 O43 52.8(15) . . ?
O58 O45 N4 62.5(14) . . ?
O58 O45 O46 122(2) . 2_676 ?
N4 O45 O46 60.4(12) . 2_676 ?
N4 O46 O45 59.1(11) . 2_676 ?
N4 O46 O58 58.7(12) . . ?
O45 O46 O58 117.0(17) 2_676 . ?
O5 O47 N15A 66(2) . . ?
N24 O49 Ag11 108.3(7) . . ?
O35 O50 N18 55(2) . . ?
O35 O50 O34 107(3) . . ?
N18 O50 O34 55.6(18) . . ?
O35 O50 Ag29 85(2) . . ?
N18 O50 Ag29 122(3) . . ?
O34 O50 Ag29 114(3) . . ?
N18 O51 O35 60(3) . . ?
N18 O51 O36 63(3) . . ?
O35 O51 O36 123(5) . . ?
N18 O52 O34 58(2) . . ?
N18 O52 O36 55(2) . . ?
O34 O52 O36 93(2) . . ?
N1 O55 O30 37.5(17) . . ?
N1 O55 Ag22 121(2) . . ?
O30 O55 Ag22 83.6(11) . . ?
O15 O57 N12 71.6(18) . . ?
O45 O58 N4 60.2(14) . . ?
O45 O58 O46 117(2) . . ?
N4 O58 O46 58.0(13) . . ?
C37 S1 Ag6 104.3(3) . . ?
C37 S1 Ag3 111.8(4) . . ?
Ag6 S1 Ag3 107.38(10) . . ?
C37 S1 Ag5 110.1(3) . . ?
Ag6 S1 Ag5 112.99(11) . . ?
Ag3 S1 Ag5 110.23(10) . . ?
C37 S1 Ag30 106.9(4) . . ?
Ag6 S1 Ag30 135.5(3) . . ?
Ag3 S1 Ag30 89.6(3) . . ?
Ag5 S1 Ag30 25.2(3) . . ?
C33 S2 Ag32 110.0(5) . . ?
C33 S2 Ag7 105.8(4) . . ?
Ag32 S2 Ag7 93.5(3) . . ?
C33 S2 Ag4 106.9(4) . . ?
Ag32 S2 Ag4 15.8(2) . . ?
Ag7 S2 Ag4 79.41(9) . . ?
C33 S2 Ag8 113.5(4) . . ?
Ag32 S2 Ag8 136.6(3) . . ?
Ag7 S2 Ag8 74.47(7) . . ?
Ag4 S2 Ag8 136.35(11) . . ?
C45 S3 Ag6 114.3(3) . . ?
C45 S3 Ag12 109.9(3) . . ?
Ag6 S3 Ag12 87.95(9) . . ?
C45 S3 Ag9 115.1(3) . . ?
Ag6 S3 Ag9 130.59(10) . . ?
Ag12 S3 Ag9 77.35(7) . . ?
C45 S3 Ag8 115.4(3) . . ?
Ag6 S3 Ag8 72.93(7) . . ?
Ag12 S3 Ag8 134.68(10) . . ?
Ag9 S3 Ag8 84.66(8) . . ?
C49 S4 Ag16 110.3(4) . . ?
C49 S4 Ag12 111.5(3) . . ?
Ag16 S4 Ag12 95.12(8) . . ?
C49 S4 Ag15 112.6(3) . . ?
Ag16 S4 Ag15 77.59(8) . . ?
Ag12 S4 Ag15 135.07(10) . . ?
C49 S4 Ag13 119.0(4) . . ?
Ag16 S4 Ag13 130.17(10) . . ?
Ag12 S4 Ag13 74.37(8) . . ?
Ag15 S4 Ag13 77.27(7) . . ?
C1 S5 Ag20 109.0(4) . . ?
C1 S5 Ag16 108.2(4) . . ?
Ag20 S5 Ag16 91.48(9) . . ?
C1 S5 Ag19 118.0(4) . . ?
Ag20 S5 Ag19 81.74(8) . . ?
Ag16 S5 Ag19 132.99(12) . . ?
C1 S5 Ag17 114.4(4) . . ?
Ag20 S5 Ag17 136.58(11) . . ?
Ag16 S5 Ag17 76.73(8) . . ?
Ag19 S5 Ag17 77.06(8) . . ?
C14 S6 Ag18 109.6(4) . . ?
C14 S6 Ag2 110.4(3) . . ?
Ag18 S6 Ag2 99.21(11) . . ?
C14 S6 Ag21 116.0(4) . . ?
Ag18 S6 Ag21 133.92(11) . . ?
Ag2 S6 Ag21 71.53(7) . . ?
C14 S6 Ag19 113.9(3) . . ?
Ag18 S6 Ag19 79.73(8) . . ?
Ag2 S6 Ag19 133.24(11) . . ?
Ag21 S6 Ag19 76.25(8) . . ?
C75 S7 Ag20 111.2(3) . . ?
C75 S7 Ag3 108.3(3) . . ?
Ag20 S7 Ag3 102.13(10) . . ?
C75 S7 Ag1 117.6(3) . . ?
Ag20 S7 Ag1 127.22(11) . . ?
Ag3 S7 Ag1 81.17(9) . . ?
C75 S7 Ag21 108.8(3) . . ?
Ag20 S7 Ag21 73.53(7) . . ?
Ag3 S7 Ag21 141.52(12) . . ?
Ag1 S7 Ag21 72.89(7) . . ?
C28 S8 Ag32 113.9(5) . . ?
C28 S8 Ag2 109.1(4) . . ?
Ag32 S8 Ag2 90.3(3) . . ?
C28 S8 Ag30 114.3(4) . . ?
Ag32 S8 Ag30 74.8(4) . . ?
Ag2 S8 Ag30 136.5(3) . . ?
C28 S8 Ag1 111.4(4) . . ?
Ag32 S8 Ag1 134.7(3) . . ?
Ag2 S8 Ag1 74.98(8) . . ?
Ag30 S8 Ag1 86.9(3) . . ?
C28 S8 Ag4 112.0(4) . . ?
Ag32 S8 Ag4 15.4(2) . . ?
Ag2 S8 Ag4 76.32(8) . . ?
Ag30 S8 Ag4 89.6(3) . . ?
Ag1 S8 Ag4 133.70(10) . . ?
C28 S8 Ag5 114.3(4) . . ?
Ag32 S8 Ag5 52.0(3) . . ?
Ag2 S8 Ag5 130.96(10) . . ?
Ag30 S8 Ag5 23.6(3) . . ?
Ag1 S8 Ag5 107.84(10) . . ?
Ag4 S8 Ag5 67.30(8) . . ?
C86 S9 Ag27 110.5(5) . . ?
C86 S9 Ag10 113.3(6) . . ?
Ag27 S9 Ag10 96.83(11) . . ?
C86 S9 Ag28 115.1(6) . . ?
Ag27 S9 Ag28 75.39(9) . . ?
Ag10 S9 Ag28 130.50(14) . . ?
C86 S9 Ag25 113.6(5) . 2_676 ?
Ag27 S9 Ag25 134.40(13) . 2_676 ?
Ag10 S9 Ag25 76.20(11) . 2_676 ?
Ag28 S9 Ag25 76.01(9) . 2_676 ?
C90 S10 Ag27 107.7(5) . . ?
C90 S10 Ag26 108.6(5) . . ?
Ag27 S10 Ag26 96.87(12) . . ?
C90 S10 Ag29 112.4(5) . . ?
Ag27 S10 Ag29 80.31(10) . . ?
Ag26 S10 Ag29 137.83(14) . . ?
C90 S10 Ag22 112.7(5) . 2_676 ?
Ag27 S10 Ag22 138.17(13) . 2_676 ?
Ag26 S10 Ag22 80.67(11) . 2_676 ?
Ag29 S10 Ag22 74.75(9) . 2_676 ?
C98 S11 Ag24 110.9(4) . . ?
C98 S11 Ag26 114.2(6) . . ?
Ag24 S11 Ag26 90.97(9) . . ?
C98 S11 Ag25 111.2(5) . . ?
Ag24 S11 Ag25 83.96(11) . . ?
Ag26 S11 Ag25 132.95(11) . . ?
C98 S11 Ag11 110.3(4) . 2_676 ?
Ag24 S11 Ag11 138.73(11) . 2_676 ?
Ag26 S11 Ag11 73.70(9) . 2_676 ?
Ag25 S11 Ag11 79.84(9) . 2_676 ?
C82 S12 Ag10 110.5(6) . . ?
C82 S12 Ag23 113.5(4) . . ?
Ag10 S12 Ag23 88.60(10) . . ?
C82 S12 Ag11 114.1(4) . . ?
Ag10 S12 Ag11 80.90(11) . . ?
Ag23 S12 Ag11 132.00(12) . . ?
C82 S12 Ag22 114.0(6) . . ?
Ag10 S12 Ag22 135.36(12) . . ?
Ag23 S12 Ag22 77.04(11) . . ?
Ag11 S12 Ag22 78.39(9) . . ?
C80 S13 Ag23 108.7(4) . . ?
C80 S13 Ag24 108.5(4) . . ?
Ag23 S13 Ag24 97.35(12) . . ?
C80 S13 Ag29 112.6(4) . 2_676 ?
Ag23 S13 Ag29 78.50(9) . 2_676 ?
Ag24 S13 Ag29 137.72(12) . 2_676 ?
C80 S13 Ag28 113.9(4) . 2_676 ?
Ag23 S13 Ag28 137.36(12) . 2_676 ?
Ag24 S13 Ag28 71.87(8) . 2_676 ?
Ag29 S13 Ag28 83.02(10) 2_676 2_676 ?
C66 S14 Ag14 112.0(5) . . ?
C66 S14 Ag18 112.7(4) . . ?
Ag14 S14 Ag18 84.56(9) . . ?
C66 S14 Ag17 117.2(5) . . ?
Ag14 S14 Ag17 130.74(11) . . ?
Ag18 S14 Ag17 80.15(10) . . ?
C66 S14 Ag15 115.1(4) . . ?
Ag14 S14 Ag15 77.52(9) . . ?
Ag18 S14 Ag15 132.24(10) . . ?
Ag17 S14 Ag15 79.07(8) . . ?
C62 S15 Ag7 114.1(4) . . ?
C62 S15 Ag14 108.6(4) . . ?
Ag7 S15 Ag14 102.30(11) . . ?
C62 S15 Ag9 113.2(4) . . ?
Ag7 S15 Ag9 78.27(8) . . ?
Ag14 S15 Ag9 133.58(12) . . ?
C62 S15 Ag13 112.0(4) . . ?
Ag7 S15 Ag13 131.27(11) . . ?
Ag14 S15 Ag13 76.54(8) . . ?
Ag9 S15 Ag13 70.01(7) . . ?
O11 Ag1 S7 121.4(2) . . ?
O11 Ag1 S8 110.4(2) . . ?
S7 Ag1 S8 125.65(9) . . ?
O11 Ag1 Ag2 143.1(2) . . ?
S7 Ag1 Ag2 90.49(6) . . ?
S8 Ag1 Ag2 50.90(6) . . ?
O11 Ag1 Ag21 123.1(2) . . ?
S7 Ag1 Ag21 54.91(6) . . ?
S8 Ag1 Ag21 109.13(6) . . ?
Ag2 Ag1 Ag21 58.40(3) . . ?
O11 Ag1 Ag3 115.5(2) . . ?
S7 Ag1 Ag3 49.32(6) . . ?
S8 Ag1 Ag3 95.14(7) . . ?
Ag2 Ag1 Ag3 99.05(3) . . ?
Ag21 Ag1 Ag3 99.75(3) . . ?
S8 Ag2 S6 168.22(10) . . ?
S8 Ag2 Ag21 114.84(7) . . ?
S6 Ag2 Ag21 56.90(7) . . ?
S8 Ag2 Ag1 54.12(7) . . ?
S6 Ag2 Ag1 117.62(8) . . ?
Ag21 Ag2 Ag1 60.90(3) . . ?
S8 Ag2 Ag4 53.79(7) . . ?
S6 Ag2 Ag4 137.70(8) . . ?
Ag21 Ag2 Ag4 150.59(4) . . ?
Ag1 Ag2 Ag4 100.25(4) . . ?
S8 Ag2 Ag32 43.80(18) . . ?
S6 Ag2 Ag32 147.93(19) . . ?
Ag21 Ag2 Ag32 142.72(18) . . ?
Ag1 Ag2 Ag32 89.12(18) . . ?
Ag4 Ag2 Ag32 11.17(17) . . ?
S1 Ag3 O41 103.4(2) . . ?
S1 Ag3 S7 144.96(9) . . ?
O41 Ag3 S7 107.9(2) . . ?
S1 Ag3 Ag1 104.90(6) . . ?
O41 Ag3 Ag1 109.69(18) . . ?
S7 Ag3 Ag1 49.51(6) . . ?
Ag32 Ag4 O26 160.3(9) . . ?
Ag32 Ag4 S2 64.4(9) . . ?
O26 Ag4 S2 116.4(3) . . ?
Ag32 Ag4 S8 63.7(9) . . ?
O26 Ag4 S8 113.4(3) . . ?
S2 Ag4 S8 127.96(10) . . ?
Ag32 Ag4 O27B 151.6(11) . . ?
O26 Ag4 O27B 47.8(6) . . ?
S2 Ag4 O27B 115.2(7) . . ?
S8 Ag4 O27B 108.8(6) . . ?
Ag32 Ag4 Ag5 8.6(9) . . ?
O26 Ag4 Ag5 152.9(2) . . ?
S2 Ag4 Ag5 70.33(8) . . ?
S8 Ag4 Ag5 58.39(7) . . ?
O27B Ag4 Ag5 156.4(6) . . ?
Ag32 Ag4 Ag2 109.3(9) . . ?
O26 Ag4 Ag2 63.6(3) . . ?
S2 Ag4 Ag2 162.43(8) . . ?
S8 Ag4 Ag2 49.89(6) . . ?
O27B Ag4 Ag2 78.4(7) . . ?
Ag5 Ag4 Ag2 101.83(5) . . ?
Ag32 Ag4 Ag7 109.0(9) . . ?
O26 Ag4 Ag7 67.3(2) . . ?
S2 Ag4 Ag7 49.22(6) . . ?
S8 Ag4 Ag7 161.58(7) . . ?
O27B Ag4 Ag7 85.4(6) . . ?
Ag5 Ag4 Ag7 111.96(5) . . ?
Ag2 Ag4 Ag7 125.78(4) . . ?
Ag30 Ag5 Ag32 120.4(7) . . ?
Ag30 Ag5 O8 103.7(7) . . ?
Ag32 Ag5 O8 112.6(4) . . ?
Ag30 Ag5 S1 78.6(6) . . ?
Ag32 Ag5 S1 103.7(3) . . ?
O8 Ag5 S1 134.8(3) . . ?
Ag30 Ag5 O9A 65.4(12) . . ?
Ag32 Ag5 O9A 143.8(9) . . ?
O8 Ag5 O9A 40.2(10) . . ?
S1 Ag5 O9A 112.4(8) . . ?
Ag30 Ag5 S8 66.9(6) . . ?
Ag32 Ag5 S8 55.9(3) . . ?
O8 Ag5 S8 113.4(3) . . ?
S1 Ag5 S8 108.84(9) . . ?
O9A Ag5 S8 106.6(9) . . ?
Ag30 Ag5 Ag4 118.2(7) . . ?
Ag32 Ag5 Ag4 2.7(3) . . ?
O8 Ag5 Ag4 115.0(3) . . ?
S1 Ag5 Ag4 101.99(7) . . ?
O9A Ag5 Ag4 145.1(8) . . ?
S8 Ag5 Ag4 54.31(6) . . ?
S1 Ag6 S3 163.08(10) . . ?
S1 Ag6 Ag8 109.77(7) . . ?
S3 Ag6 Ag8 55.86(6) . . ?
S15 Ag7 S2 172.59(11) . . ?
S15 Ag7 Ag8 121.43(7) . . ?
S2 Ag7 Ag8 54.04(7) . . ?
S15 Ag7 Ag9 53.15(7) . . ?
S2 Ag7 Ag9 122.33(7) . . ?
Ag8 Ag7 Ag9 68.39(3) . . ?
S15 Ag7 Ag4 135.60(8) . . ?
S2 Ag7 Ag4 51.36(7) . . ?
Ag8 Ag7 Ag4 98.58(4) . . ?
Ag9 Ag7 Ag4 153.76(4) . . ?
O4 Ag8 S2 127.5(2) . . ?
O4 Ag8 O1 94.4(3) . . ?
S2 Ag8 O1 103.82(18) . . ?
O4 Ag8 S3 102.0(2) . . ?
S2 Ag8 S3 122.73(9) . . ?
O1 Ag8 S3 98.32(18) . . ?
O4 Ag8 Ag7 171.3(2) . . ?
S2 Ag8 Ag7 51.48(6) . . ?
O1 Ag8 Ag7 78.19(17) . . ?
S3 Ag8 Ag7 83.72(6) . . ?
O4 Ag8 Ag6 106.9(2) . . ?
S2 Ag8 Ag6 84.82(7) . . ?
O1 Ag8 Ag6 145.32(18) . . ?
S3 Ag8 Ag6 51.22(6) . . ?
Ag7 Ag8 Ag6 81.78(3) . . ?
O2 Ag9 S3 104.0(2) . . ?
O2 Ag9 S15 128.0(2) . . ?
S3 Ag9 S15 118.37(9) . . ?
O2 Ag9 Ag13 134.72(19) . . ?
S3 Ag9 Ag13 110.36(7) . . ?
S15 Ag9 Ag13 55.71(6) . . ?
O2 Ag9 Ag12 145.7(2) . . ?
S3 Ag9 Ag12 50.32(6) . . ?
S15 Ag9 Ag12 86.31(7) . . ?
Ag13 Ag9 Ag12 60.15(3) . . ?
O2 Ag9 Ag7 116.9(2) . . ?
S3 Ag9 Ag7 81.76(6) . . ?
S15 Ag9 Ag7 48.58(6) . . ?
Ag13 Ag9 Ag7 96.78(3) . . ?
Ag12 Ag9 Ag7 84.90(3) . . ?
S12 Ag10 S9 164.62(10) . . ?
S12 Ag10 Ag25 113.02(8) . 2_676 ?
S9 Ag10 Ag25 53.52(8) . 2_676 ?
S12 Ag10 Ag11 50.87(7) . . ?
S9 Ag10 Ag11 116.33(8) . . ?
Ag25 Ag10 Ag11 62.82(4) 2_676 . ?
O49 Ag11 O29 90.5(3) . . ?
O49 Ag11 S12 120.9(2) . . ?
O29 Ag11 S12 109.4(3) . . ?
O49 Ag11 S11 113.4(2) . 2_676 ?
O29 Ag11 S11 95.7(2) . 2_676 ?
S12 Ag11 S11 118.76(9) . 2_676 ?
O49 Ag11 Ag26 151.6(2) . 2_676 ?
O29 Ag11 Ag26 70.7(2) . 2_676 ?
S12 Ag11 Ag26 86.15(7) . 2_676 ?
S11 Ag11 Ag26 50.62(7) 2_676 2_676 ?
O49 Ag11 Ag10 121.8(2) . . ?
O29 Ag11 Ag10 146.4(2) . . ?
S12 Ag11 Ag10 48.23(9) . . ?
S11 Ag11 Ag10 80.57(7) 2_676 . ?
Ag26 Ag11 Ag10 81.86(3) 2_676 . ?
O49 Ag11 Ag22 125.6(2) . . ?
O29 Ag11 Ag22 58.9(2) . . ?
S12 Ag11 Ag22 51.32(9) . . ?
S11 Ag11 Ag22 113.36(8) 2_676 . ?
Ag26 Ag11 Ag22 62.74(3) 2_676 . ?
Ag10 Ag11 Ag22 91.78(4) . . ?
O49 Ag11 Ag25 89.5(2) . 2_676 ?
O29 Ag11 Ag25 140.6(2) . 2_676 ?
S12 Ag11 Ag25 104.21(9) . 2_676 ?
S11 Ag11 Ag25 49.16(8) 2_676 2_676 ?
Ag26 Ag11 Ag25 92.15(4) 2_676 2_676 ?
Ag10 Ag11 Ag25 56.56(3) . 2_676 ?
Ag22 Ag11 Ag25 143.30(4) . 2_676 ?
S4 Ag12 S3 163.61(10) . . ?
S4 Ag12 Ag13 55.68(7) . . ?
S3 Ag12 Ag13 109.80(7) . . ?
S4 Ag12 Ag9 113.11(7) . . ?
S3 Ag12 Ag9 52.33(6) . . ?
Ag13 Ag12 Ag9 57.59(3) . . ?
O5B Ag13 O40A 45.7(8) . . ?
O5B Ag13 S15 111.9(7) . . ?
O40A Ag13 S15 138.7(3) . . ?
O5B Ag13 S4 125.4(7) . . ?
O40A Ag13 S4 97.5(4) . . ?
S15 Ag13 S4 119.75(9) . . ?
O5B Ag13 Ag9 83.9(7) . . ?
O40A Ag13 Ag9 129.4(4) . . ?
S15 Ag13 Ag9 54.28(6) . . ?
S4 Ag13 Ag9 112.06(6) . . ?
O5B Ag13 Ag12 120.9(7) . . ?
O40A Ag13 Ag12 133.5(3) . . ?
S15 Ag13 Ag12 86.85(6) . . ?
S4 Ag13 Ag12 49.95(5) . . ?
Ag9 Ag13 Ag12 62.26(3) . . ?
O5B Ag13 Ag14 147.0(7) . . ?
O40A Ag13 Ag14 126.3(3) . . ?
S15 Ag13 Ag14 48.75(7) . . ?
S4 Ag13 Ag14 84.85(6) . . ?
Ag9 Ag13 Ag14 97.39(3) . . ?
Ag12 Ag13 Ag14 87.62(3) . . ?
O5B Ag13 Ag15 127.3(7) . . ?
O40A Ag13 Ag15 81.6(4) . . ?
S15 Ag13 Ag15 107.86(7) . . ?
S4 Ag13 Ag15 50.19(6) . . ?
Ag9 Ag13 Ag15 148.60(4) . . ?
Ag12 Ag13 Ag15 93.93(3) . . ?
Ag14 Ag13 Ag15 59.20(3) . . ?
S15 Ag14 S14 166.46(10) . . ?
S15 Ag14 Ag13 54.72(7) . . ?
S14 Ag14 Ag13 115.33(7) . . ?
S15 Ag14 Ag15 116.69(7) . . ?
S14 Ag14 Ag15 53.65(7) . . ?
Ag13 Ag14 Ag15 62.08(3) . . ?
S15 Ag14 Ag18 145.75(7) . . ?
S14 Ag14 Ag18 47.76(7) . . ?
Ag13 Ag14 Ag18 145.21(4) . . ?
Ag15 Ag14 Ag18 91.52(4) . . ?
O19 Ag15 O39 87.1(3) . . ?
O19 Ag15 S4 127.4(2) . . ?
O39 Ag15 S4 102.1(3) . . ?
O19 Ag15 S14 105.5(2) . . ?
O39 Ag15 S14 103.2(3) . . ?
S4 Ag15 S14 121.72(8) . . ?
O19 Ag15 Ag16 121.1(2) . . ?
O39 Ag15 Ag16 147.8(2) . . ?
S4 Ag15 Ag16 49.45(6) . . ?
S14 Ag15 Ag16 85.12(6) . . ?
O19 Ag15 Ag14 146.4(2) . . ?
O39 Ag15 Ag14 80.3(2) . . ?
S4 Ag15 Ag14 85.92(6) . . ?
S14 Ag15 Ag14 48.83(7) . . ?
Ag16 Ag15 Ag14 82.47(3) . . ?
O19 Ag15 Ag13 134.5(2) . . ?
O39 Ag15 Ag13 55.3(2) . . ?
S4 Ag15 Ag13 52.54(7) . . ?
S14 Ag15 Ag13 107.21(8) . . ?
Ag16 Ag15 Ag13 92.46(3) . . ?
Ag14 Ag15 Ag13 58.72(3) . . ?
O19 Ag15 Ag17 84.7(2) . . ?
O39 Ag15 Ag17 147.4(2) . . ?
S4 Ag15 Ag17 107.86(7) . . ?
S14 Ag15 Ag17 49.65(7) . . ?
Ag16 Ag15 Ag17 58.56(3) . . ?
Ag14 Ag15 Ag17 89.36(3) . . ?
Ag13 Ag15 Ag17 140.73(3) . . ?
S4 Ag16 S5 166.30(8) . . ?
S4 Ag16 O23 108.3(3) . . ?
S5 Ag16 O23 79.9(3) . . ?
S4 Ag16 Ag15 52.96(6) . . ?
S5 Ag16 Ag15 115.73(6) . . ?
O23 Ag16 Ag15 99.8(3) . . ?
S4 Ag16 Ag17 115.87(6) . . ?
S5 Ag16 Ag17 52.80(6) . . ?
O23 Ag16 Ag17 85.03(18) . . ?
Ag15 Ag16 Ag17 63.08(3) . . ?
O31 Ag17 S14 118.0(4) . . ?
O31 Ag17 O17 89.4(4) . . ?
S14 Ag17 O17 104.2(2) . . ?
O31 Ag17 S5 112.5(4) . . ?
S14 Ag17 S5 122.18(9) . . ?
O17 Ag17 S5 102.64(17) . . ?
O31 Ag17 Ag16 155.6(4) . . ?
S14 Ag17 Ag16 85.99(7) . . ?
O17 Ag17 Ag16 79.53(16) . . ?
S5 Ag17 Ag16 50.47(7) . . ?
O31 Ag17 Ag19 83.1(4) . . ?
S14 Ag17 Ag19 109.11(7) . . ?
O17 Ag17 Ag19 145.45(19) . . ?
S5 Ag17 Ag19 51.12(6) . . ?
Ag16 Ag17 Ag19 93.71(3) . . ?
O31 Ag17 Ag18 115.2(4) . . ?
S14 Ag17 Ag18 48.48(6) . . ?
O17 Ag17 Ag18 149.0(2) . . ?
S5 Ag17 Ag18 85.85(6) . . ?
Ag16 Ag17 Ag18 83.54(3) . . ?
Ag19 Ag17 Ag18 61.04(3) . . ?
O31 Ag17 Ag15 132.2(4) . . ?
S14 Ag17 Ag15 51.28(7) . . ?
O17 Ag17 Ag15 58.3(2) . . ?
S5 Ag17 Ag15 108.70(7) . . ?
Ag16 Ag17 Ag15 58.36(3) . . ?
Ag19 Ag17 Ag15 143.53(4) . . ?
Ag18 Ag17 Ag15 90.63(4) . . ?
S6 Ag18 S14 161.50(11) . . ?
S6 Ag18 Ag17 111.97(8) . . ?
S14 Ag18 Ag17 51.38(8) . . ?
S6 Ag18 Ag19 52.89(7) . . ?
S14 Ag18 Ag19 110.04(8) . . ?
Ag17 Ag18 Ag19 59.09(3) . . ?
S6 Ag18 Ag14 149.44(7) . . ?
S14 Ag18 Ag14 47.67(8) . . ?
Ag17 Ag18 Ag14 88.49(3) . . ?
Ag19 Ag18 Ag14 140.07(4) . . ?
O16 Ag19 O14 91.6(4) . . ?
O16 Ag19 S5 135.1(3) . . ?
O14 Ag19 S5 98.2(2) . . ?
O16 Ag19 S6 99.6(3) . . ?
O14 Ag19 S6 111.2(2) . . ?
S5 Ag19 S6 116.82(9) . . ?
O16 Ag19 Ag17 94.3(3) . . ?
O14 Ag19 Ag17 139.5(2) . . ?
S5 Ag19 Ag17 51.81(6) . . ?
S6 Ag19 Ag17 107.23(7) . . ?
O16 Ag19 Ag21 120.0(3) . . ?
O14 Ag19 Ag21 63.9(2) . . ?
S5 Ag19 Ag21 103.47(6) . . ?
S6 Ag19 Ag21 51.79(6) . . ?
Ag17 Ag19 Ag21 140.47(4) . . ?
O16 Ag19 Ag18 102.9(3) . . ?
O14 Ag19 Ag18 155.4(2) . . ?
S5 Ag19 Ag18 85.45(7) . . ?
S6 Ag19 Ag18 47.38(7) . . ?
Ag17 Ag19 Ag18 59.87(3) . . ?
Ag21 Ag19 Ag18 91.51(3) . . ?
O16 Ag19 Ag20 171.3(3) . . ?
O14 Ag19 Ag20 79.7(2) . . ?
S5 Ag19 Ag20 48.35(6) . . ?
S6 Ag19 Ag20 82.83(6) . . ?
Ag17 Ag19 Ag20 92.92(3) . . ?
Ag21 Ag19 Ag20 55.21(3) . . ?
Ag18 Ag19 Ag20 84.87(3) . . ?
S7 Ag20 S5 162.09(10) . . ?
S7 Ag20 O20 111.21(17) . . ?
S5 Ag20 O20 84.08(17) . . ?
S7 Ag20 Ag21 55.78(6) . . ?
S5 Ag20 Ag21 111.47(7) . . ?
O20 Ag20 Ag21 161.10(19) . . ?
S7 Ag20 Ag19 116.56(7) . . ?
S5 Ag20 Ag19 49.91(6) . . ?
O20 Ag20 Ag19 132.01(16) . . ?
Ag21 Ag20 Ag19 61.66(3) . . ?
O13 Ag21 O12 78.6(3) . . ?
O13 Ag21 S7 123.4(2) . . ?
O12 Ag21 S7 111.8(2) . . ?
O13 Ag21 S6 104.4(2) . . ?
O12 Ag21 S6 97.6(2) . . ?
S7 Ag21 S6 127.11(9) . . ?
O13 Ag21 Ag2 145.0(2) . . ?
O12 Ag21 Ag2 80.2(2) . . ?
S7 Ag21 Ag2 90.37(7) . . ?
S6 Ag21 Ag2 51.57(6) . . ?
O13 Ag21 Ag20 119.3(2) . . ?
O12 Ag21 Ag20 159.3(2) . . ?
S7 Ag21 Ag20 50.70(5) . . ?
S6 Ag21 Ag20 88.27(6) . . ?
Ag2 Ag21 Ag20 88.16(3) . . ?
O13 Ag21 Ag1 130.9(2) . . ?
O12 Ag21 Ag1 65.3(2) . . ?
S7 Ag21 Ag1 52.20(6) . . ?
S6 Ag21 Ag1 112.11(7) . . ?
Ag2 Ag21 Ag1 60.70(3) . . ?
Ag20 Ag21 Ag1 94.07(3) . . ?
O13 Ag21 Ag19 79.0(2) . . ?
O12 Ag21 Ag19 135.1(2) . . ?
S7 Ag21 Ag19 113.03(6) . . ?
S6 Ag21 Ag19 51.96(6) . . ?
Ag2 Ag21 Ag19 97.25(3) . . ?
Ag20 Ag21 Ag19 63.13(3) . . ?
Ag1 Ag21 Ag19 149.96(4) . . ?
O55 Ag22 S12 134.9(5) . . ?
O55 Ag22 S10 109.9(5) . 2_676 ?
S12 Ag22 S10 115.06(11) . 2_676 ?
O55 Ag22 Ag29 94.3(4) . 2_676 ?
S12 Ag22 Ag29 110.71(7) . 2_676 ?
S10 Ag22 Ag29 51.60(8) 2_676 2_676 ?
O55 Ag22 Ag23 138.9(4) . . ?
S12 Ag22 Ag23 49.57(7) . . ?
S10 Ag22 Ag23 81.48(7) 2_676 . ?
Ag29 Ag22 Ag23 61.25(3) 2_676 . ?
O55 Ag22 Ag11 122.0(4) . . ?
S12 Ag22 Ag11 50.29(7) . . ?
S10 Ag22 Ag11 103.02(9) 2_676 . ?
Ag29 Ag22 Ag11 142.80(5) 2_676 . ?
Ag23 Ag22 Ag11 91.37(5) . . ?
O55 Ag22 Ag26 136.3(5) . 2_676 ?
S12 Ag22 Ag26 80.72(8) . 2_676 ?
S10 Ag22 Ag26 47.60(9) 2_676 2_676 ?
Ag29 Ag22 Ag26 93.30(4) 2_676 2_676 ?
Ag23 Ag22 Ag26 80.98(4) . 2_676 ?
Ag11 Ag22 Ag26 55.53(3) . 2_676 ?
S13 Ag23 S12 164.09(13) . . ?
S13 Ag23 Ag22 112.10(9) . . ?
S12 Ag23 Ag22 53.39(9) . . ?
S13 Ag23 Ag29 53.10(8) . 2_676 ?
S12 Ag23 Ag29 112.36(10) . 2_676 ?
Ag22 Ag23 Ag29 59.09(4) . 2_676 ?
S11 Ag24 S13 163.24(12) . . ?
S11 Ag24 Ag28 108.46(9) . 2_676 ?
S13 Ag24 Ag28 56.53(8) . 2_676 ?
S11 Ag24 Ag25 49.29(8) . . ?
S13 Ag24 Ag25 116.07(8) . . ?
Ag28 Ag24 Ag25 59.57(4) 2_676 . ?
O38 Ag25 S11 115.3(4) . . ?
O38 Ag25 S9 122.8(4) . 2_676 ?
S11 Ag25 S9 116.81(10) . 2_676 ?
O38 Ag25 Ag10 155.5(3) . 2_676 ?
S11 Ag25 Ag10 84.38(7) . 2_676 ?
S9 Ag25 Ag10 50.28(9) 2_676 2_676 ?
O38 Ag25 Ag28 96.7(4) . 2_676 ?
S11 Ag25 Ag28 101.06(7) . 2_676 ?
S9 Ag25 Ag28 51.76(8) 2_676 2_676 ?
Ag10 Ag25 Ag28 93.32(4) 2_676 2_676 ?
O38 Ag25 Ag11 119.4(4) . 2_676 ?
S11 Ag25 Ag11 51.00(7) . 2_676 ?
S9 Ag25 Ag11 110.91(9) 2_676 2_676 ?
Ag10 Ag25 Ag11 60.62(4) 2_676 2_676 ?
Ag28 Ag25 Ag11 140.52(4) 2_676 2_676 ?
O38 Ag25 Ag24 121.0(3) . . ?
S11 Ag25 Ag24 46.75(6) . . ?
S9 Ag25 Ag24 81.73(7) 2_676 . ?
Ag10 Ag25 Ag24 82.93(3) 2_676 . ?
Ag28 Ag25 Ag24 54.66(3) 2_676 . ?
Ag11 Ag25 Ag24 90.81(4) 2_676 . ?
S11 Ag26 S10 168.27(10) . . ?
S11 Ag26 Ag11 55.69(7) . 2_676 ?
S10 Ag26 Ag11 113.31(8) . 2_676 ?
S11 Ag26 Ag22 117.40(7) . 2_676 ?
S10 Ag26 Ag22 51.73(8) . 2_676 ?
Ag11 Ag26 Ag22 61.72(4) 2_676 2_676 ?
S9 Ag27 S10 168.06(13) . . ?
S9 Ag27 Ag28 53.96(8) . . ?
S10 Ag27 Ag28 118.05(9) . . ?
S9 Ag27 Ag29 120.16(9) . . ?
S10 Ag27 Ag29 51.08(8) . . ?
Ag28 Ag27 Ag29 66.97(4) . . ?
O33 Ag28 O34 103.2(5) . . ?
O33 Ag28 S9 125.4(3) . . ?
O34 Ag28 S9 95.8(4) . . ?
O33 Ag28 S13 100.7(3) . 2_676 ?
O34 Ag28 S13 106.1(3) . 2_676 ?
S9 Ag28 S13 122.35(10) . 2_676 ?
O33 Ag28 Ag24 93.5(3) . 2_676 ?
O34 Ag28 Ag24 154.9(3) . 2_676 ?
S9 Ag28 Ag24 89.41(9) . 2_676 ?
S13 Ag28 Ag24 51.60(7) 2_676 2_676 ?
O33 Ag28 Ag27 175.9(3) . . ?
O34 Ag28 Ag27 78.9(3) . . ?
S9 Ag28 Ag27 50.65(7) . . ?
S13 Ag28 Ag27 81.92(7) 2_676 . ?
Ag24 Ag28 Ag27 85.63(4) 2_676 . ?
O33 Ag28 Ag25 79.9(3) . 2_676 ?
O34 Ag28 Ag25 135.2(3) . 2_676 ?
S9 Ag28 Ag25 52.22(8) . 2_676 ?
S13 Ag28 Ag25 117.35(8) 2_676 2_676 ?
Ag24 Ag28 Ag25 65.77(4) 2_676 2_676 ?
Ag27 Ag28 Ag25 96.13(4) . 2_676 ?
O50 Ag29 O37 103.0(12) . . ?
O50 Ag29 O35 29.7(12) . . ?
O37 Ag29 O35 75.5(5) . . ?
O50 Ag29 S10 99.9(12) . . ?
O37 Ag29 S10 128.5(3) . . ?
O35 Ag29 S10 126.5(4) . . ?
O50 Ag29 S13 112.4(11) . 2_676 ?
O37 Ag29 S13 99.9(3) . 2_676 ?
O35 Ag29 S13 106.5(4) . 2_676 ?
S10 Ag29 S13 112.87(11) . 2_676 ?
O50 Ag29 Ag22 138.3(11) . 2_676 ?
O37 Ag29 Ag22 79.4(3) . 2_676 ?
O35 Ag29 Ag22 140.1(4) . 2_676 ?
S10 Ag29 Ag22 53.65(8) . 2_676 ?
S13 Ag29 Ag22 107.97(8) 2_676 2_676 ?
O50 Ag29 Ag23 157.5(11) . 2_676 ?
O37 Ag29 Ag23 93.1(3) . 2_676 ?
O35 Ag29 Ag23 151.0(4) . 2_676 ?
S10 Ag29 Ag23 81.54(8) . 2_676 ?
S13 Ag29 Ag23 48.40(7) 2_676 2_676 ?
Ag22 Ag29 Ag23 59.66(4) 2_676 2_676 ?
O50 Ag29 Ag27 81.7(12) . . ?
O37 Ag29 Ag27 175.2(3) . . ?
O35 Ag29 Ag27 109.3(4) . . ?
S10 Ag29 Ag27 48.61(7) . . ?
S13 Ag29 Ag27 79.23(7) 2_676 . ?
Ag22 Ag29 Ag27 96.30(4) 2_676 . ?
Ag23 Ag29 Ag27 82.74(4) 2_676 . ?
Ag5 Ag30 O9B 107.0(10) . . ?
Ag5 Ag30 O9A 90.1(13) . . ?
O9B Ag30 O9A 17.2(10) . . ?
Ag5 Ag30 S8 89.4(7) . . ?
O9B Ag30 S8 117.8(7) . . ?
O9A Ag30 S8 122.4(10) . . ?
Ag5 Ag30 S1 76.2(6) . . ?
O9B Ag30 S1 126.8(7) . . ?
O9A Ag30 S1 120.3(10) . . ?
S8 Ag30 S1 115.4(5) . . ?
Ag5 Ag30 Ag32 41.1(5) . . ?
O9B Ag30 Ag32 132.2(7) . . ?
O9A Ag30 Ag32 120.1(11) . . ?
S8 Ag30 Ag32 50.5(3) . . ?
S1 Ag30 Ag32 85.6(4) . . ?
Ag4 Ag32 Ag5 168.8(12) . . ?
Ag4 Ag32 S2 99.9(10) . . ?
Ag5 Ag32 S2 87.9(4) . . ?
Ag4 Ag32 S8 100.9(10) . . ?
Ag5 Ag32 S8 72.1(3) . . ?
S2 Ag32 S8 159.0(5) . . ?
Ag4 Ag32 Ag30 151.4(12) . . ?
Ag5 Ag32 Ag30 18.5(3) . . ?
S2 Ag32 Ag30 105.9(5) . . ?
S8 Ag32 Ag30 54.7(3) . . ?
Ag4 Ag32 Ag2 59.5(9) . . ?
Ag5 Ag32 Ag2 110.6(4) . . ?
S2 Ag32 Ag2 153.5(4) . . ?
S8 Ag32 Ag2 45.9(2) . . ?
Ag30 Ag32 Ag2 92.2(4) . . ?
C3 C1 C4 111.8(14) . . ?
C3 C1 C2 110.6(12) . . ?
C4 C1 C2 108.6(12) . . ?
C3 C1 S5 109.0(9) . . ?
C4 C1 S5 108.9(9) . . ?
C2 C1 S5 107.8(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O33 C5 N6 121.6(15) . . ?
O33 C5 C6 128.2(14) . . ?
N6 C5 C6 110.1(14) . . ?
C5 C6 C7 105.9(13) . . ?
C5 C6 H6A 110.6 . . ?
C7 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
C7 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
C6 C7 C8 100.7(16) . . ?
C6 C7 H7A 111.6 . . ?
C8 C7 H7A 111.6 . . ?
C6 C7 H7B 111.6 . . ?
C8 C7 H7B 111.6 . . ?
H7A C7 H7B 109.4 . . ?
N6 C8 C7 104.9(13) . . ?
N6 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
N6 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.8 . . ?
C12 C11 C10A 106.1(14) . . ?
C12 C11 C10B 104.1(15) . . ?
C12 C11 H11L 110.9 . . ?
C10B C11 H11L 110.9 . . ?
C12 C11 H11M 110.9 . . ?
C10B C11 H11M 110.9 . . ?
H11L C11 H11M 108.9 . . ?
O16 C12 N23 127.9(14) . . ?
O16 C12 N7 121.1(15) . . ?
O16 C12 C11 128.2(11) . . ?
N23 C12 C11 102.3(14) . . ?
N7 C12 C11 108.6(14) . . ?
C15 C14 C17 111.5(10) . . ?
C15 C14 C16 109.7(9) . . ?
C17 C14 C16 112.4(10) . . ?
C15 C14 S6 107.6(7) . . ?
C17 C14 S6 107.6(7) . . ?
C16 C14 S6 107.8(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O12 C18 N11 125.7(11) . . ?
O12 C18 C19 125.8(11) . . ?
N11 C18 C19 108.4(11) . . ?
C20 C19 C18 103.6(11) . . ?
C20 C19 H19A 111.0 . . ?
C18 C19 H19A 111.0 . . ?
C20 C19 H19B 111.0 . . ?
C18 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
C19 C20 C21 105.2(12) . . ?
C19 C20 H20A 110.7 . . ?
C21 C20 H20A 110.7 . . ?
C19 C20 H20B 110.7 . . ?
C21 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
N11 C21 C20 102.1(12) . . ?
N11 C21 H21A 111.3 . . ?
C20 C21 H21A 111.3 . . ?
N11 C21 H21B 111.3 . . ?
C20 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
N11 C22 H22A 109.5 . . ?
N11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O11 C23 N22B 129.7(17) . . ?
O11 C23 C27 120.4(12) . . ?
N22B C23 C27 109.9(15) . . ?
C26B C27 C23 101.7(13) . . ?
C26B C27 H27A 111.4 . . ?
C23 C27 H27A 111.4 . . ?
C26B C27 H27B 111.4 . . ?
C23 C27 H27B 111.4 . . ?
H27A C27 H27B 109.3 . . ?
C31 C28 C29 115.0(10) . . ?
C31 C28 C30 109.7(12) . . ?
C29 C28 C30 107.3(10) . . ?
C31 C28 S8 109.0(8) . . ?
C29 C28 S8 109.2(8) . . ?
C30 C28 S8 106.4(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 H32A 109.5 . . ?
C37 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C37 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C36 112.4(13) . . ?
C34 C33 C35 109.0(12) . . ?
C36 C33 C35 107.8(12) . . ?
C34 C33 S2 112.4(8) . . ?
C36 C33 S2 106.0(9) . . ?
C35 C33 S2 109.0(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 C39 111.8(9) . . ?
C32 C37 C38 110.6(9) . . ?
C39 C37 C38 110.1(9) . . ?
C32 C37 S1 109.6(7) . . ?
C39 C37 S1 108.1(8) . . ?
C38 C37 S1 106.5(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 N20 122.9(11) . . ?
O4 C40 C41 127.4(10) . . ?
N20 C40 C41 109.6(10) . . ?
C40 C41 C42 104.1(9) . . ?
C40 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 109.0 . . ?
C119 C42 C41 103.2(11) . . ?
C119 C42 H42A 111.1 . . ?
C41 C42 H42A 111.1 . . ?
C119 C42 H42B 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
N20 C44 H44A 109.5 . . ?
N20 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N20 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C48 111.0(9) . . ?
C47 C45 C46 112.4(8) . . ?
C48 C45 C46 112.1(9) . . ?
C47 C45 S3 108.6(7) . . ?
C48 C45 S3 105.9(6) . . ?
C46 C45 S3 106.4(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C52 108.9(10) . . ?
C51 C49 C50 113.5(10) . . ?
C52 C49 C50 108.6(11) . . ?
C51 C49 S4 108.7(8) . . ?
C52 C49 S4 108.9(7) . . ?
C50 C49 S4 108.2(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N2 C53 H53A 109.5 . . ?
N2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O29 C54 N2 128.8(14) . . ?
O29 C54 C55 124.8(14) . . ?
N2 C54 C55 106.4(13) . . ?
C54 C55 C56 104.0(13) . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
C56 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
C57 C56 C55 110.1(14) . . ?
C57 C56 H56A 109.6 . . ?
C55 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.2 . . ?
C56 C57 N2 100.4(14) . . ?
C56 C57 H57A 111.7 . . ?
N2 C57 H57A 111.7 . . ?
C56 C57 H57B 111.7 . . ?
N2 C57 H57B 111.7 . . ?
H57A C57 H57B 109.5 . . ?
N17 C58 H58A 109.5 . . ?
N17 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N17 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O37 C59 N17 120.8(16) . . ?
O37 C59 C60 126.2(15) . . ?
N17 C59 C60 112.8(15) . . ?
C59 C60 C9D 99(2) . . ?
C59 C60 C9C 102.7(15) . . ?
C59 C60 H60A 111.9 . . ?
C9D C60 H60A 111.9 . . ?
C59 C60 H60B 111.9 . . ?
C9D C60 H60B 111.9 . . ?
H60A C60 H60B 109.6 . . ?
C65 C62 C63 114.3(13) . . ?
C65 C62 C64 110.3(13) . . ?
C63 C62 C64 109.0(11) . . ?
C65 C62 S15 108.1(9) . . ?
C63 C62 S15 107.0(9) . . ?
C64 C62 S15 107.9(9) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C69 C66 C68 114.6(13) . . ?
C69 C66 C67 108.8(12) . . ?
C68 C66 C67 108.3(11) . . ?
C69 C66 S14 111.0(8) . . ?
C68 C66 S14 106.5(8) . . ?
C67 C66 S14 107.3(10) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O41 C70 N16 126.8(11) . . ?
O41 C70 C71 125.7(10) . . ?
N16 C70 C71 107.4(10) . . ?
C70 C71 C72 103.4(10) . . ?
C70 C71 H71A 111.1 . . ?
C72 C71 H71A 111.1 . . ?
C70 C71 H71B 111.1 . . ?
C72 C71 H71B 111.1 . . ?
H71A C71 H71B 109.0 . . ?
C71 C72 C73 104.0(9) . . ?
C71 C72 H72A 111.0 . . ?
C73 C72 H72A 111.0 . . ?
C71 C72 H72B 111.0 . . ?
C73 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
N16 C73 C72 100.9(9) . . ?
N16 C73 H73A 111.6 . . ?
C72 C73 H73A 111.6 . . ?
N16 C73 H73B 111.6 . . ?
C72 C73 H73B 111.6 . . ?
H73A C73 H73B 109.4 . . ?
N16 C74 H74A 109.5 . . ?
N16 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N16 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 C75 C76 110.1(9) . . ?
C78 C75 C77 111.6(9) . . ?
C76 C75 C77 110.8(8) . . ?
C78 C75 S7 110.1(7) . . ?
C76 C75 S7 107.1(7) . . ?
C77 C75 S7 107.0(8) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C101 C80 C79 110.7(11) . . ?
C101 C80 C81 109.9(12) . . ?
C79 C80 C81 110.4(12) . . ?
C101 C80 S13 109.0(9) . . ?
C79 C80 S13 108.0(9) . . ?
C81 C80 S13 108.7(8) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83B C82 C84B 93.9(18) . . ?
C83B C82 C85B 122.9(19) . . ?
C84B C82 C85B 113.4(15) . . ?
C84A C82 C83A 140(3) . . ?
C84A C82 C85A 105(3) . . ?
C83A C82 C85A 80(2) . . ?
C84A C82 S12 109(3) . . ?
C83B C82 S12 109.6(15) . . ?
C84B C82 S12 107.1(12) . . ?
C85B C82 S12 108.3(12) . . ?
C83A C82 S12 107.9(11) . . ?
C85A C82 S12 101(2) . . ?
C87B C86 C89B 113(2) . . ?
C87B C86 C88A 110.8(18) . . ?
C89B C86 C88A 102(2) . . ?
C88B C86 C87A 108(3) . . ?
C88B C86 C89A 147(3) . . ?
C87A C86 C89A 84(2) . . ?
C88B C86 S9 107(3) . . ?
C87B C86 S9 112.6(12) . . ?
C89B C86 S9 109(2) . . ?
C88A C86 S9 109.3(11) . . ?
C87A C86 S9 100.3(16) . . ?
C89A C86 S9 101.1(18) . . ?
C91A C90 C92B 112(2) . . ?
C93A C90 C91B 115(2) . . ?
C91A C90 C93B 114(2) . . ?
C92B C90 C93B 103(2) . . ?
C93A C90 C92A 111(2) . . ?
C91B C90 C92A 115(2) . . ?
C91A C90 S10 114.7(17) . . ?
C92B C90 S10 109.6(14) . . ?
C93A C90 S10 109.4(17) . . ?
C91B C90 S10 102.5(16) . . ?
C93B C90 S10 103.2(16) . . ?
C92A C90 S10 102.1(17) . . ?
O38 C94 N3B 145(2) . . ?
O38 C94 N3A 123.6(15) . . ?
O38 C94 C95 125.8(14) . . ?
N3B C94 C95 89.2(19) . . ?
N3A C94 C95 106.8(14) . . ?
C11R C95 C94 120(3) . . ?
C94 C95 C11G 105.3(16) . . ?
C11R C95 N3B 81(3) . . ?
C94 C95 N3B 38.6(11) . . ?
C11R C95 H95A 107.3 . . ?
C94 C95 H95A 107.3 . . ?
N3B C95 H95A 126.5 . . ?
C11R C95 H95B 107.3 . . ?
C94 C95 H95B 107.3 . . ?
N3B C95 H95B 120.8 . . ?
H95A C95 H95B 106.9 . . ?
C100 C98 C102 112.2(13) . . ?
C100 C98 C99 113.3(12) . . ?
C102 C98 C99 109.0(14) . . ?
C100 C98 S11 107.5(10) . . ?
C102 C98 S11 108.5(8) . . ?
C99 C98 S11 106.0(9) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C80 C101 H10D 109.5 . . ?
C80 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C80 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C98 C102 H10G 109.5 . . ?
C98 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C98 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C112 C106 C107 104.8(11) . . ?
C112 C106 H10V 110.8 . . ?
C107 C106 H10V 110.8 . . ?
C112 C106 H10T 110.8 . . ?
C107 C106 H10T 110.8 . . ?
H10V C106 H10T 108.9 . . ?
N26 C107 C106 104.8(13) . . ?
N26 C107 H10Y 110.8 . . ?
C106 C107 H10Y 110.8 . . ?
N26 C107 H10Q 110.8 . . ?
C106 C107 H10Q 110.8 . . ?
H10Y C107 H10Q 108.9 . . ?
N26 C109 H10P 109.5 . . ?
N26 C109 H10R 109.5 . . ?
H10P C109 H10R 109.5 . . ?
N26 C109 H10S 109.5 . . ?
H10P C109 H10S 109.5 . . ?
H10R C109 H10S 109.5 . . ?
C10 C110 C122 97(2) . . ?
C10 C110 H11A 112.4 . . ?
C122 C110 H11A 112.4 . . ?
C10 C110 H11B 112.4 . . ?
C122 C110 H11B 112.4 . . ?
H11A C110 H11B 110.0 . . ?
N25 C1A H1A1 109.5 . . ?
N25 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
N25 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
N25 C1C C10 112(3) . . ?
N25 C1C H1C1 109.2 . . ?
C10 C1C H1C1 109.2 . . ?
N25 C1C H1C2 109.2 . . ?
C10 C1C H1C2 109.2 . . ?
H1C1 C1C H1C2 107.9 . . ?
C113 C112 C106 106.1(11) . . ?
C113 C112 H11Y 110.5 . . ?
C106 C112 H11Y 110.5 . . ?
C113 C112 H11X 110.5 . . ?
C106 C112 H11X 110.5 . . ?
H11Y C112 H11X 108.7 . . ?
O59 C113 N26 121.5(12) . . ?
O59 C113 C112 128.9(12) . . ?
N26 C113 C112 109.4(11) . . ?
N20 C119 C42 103.1(10) . . ?
N20 C119 H11C 111.2 . . ?
C42 C119 H11C 111.2 . . ?
N20 C119 H11D 111.2 . . ?
C42 C119 H11D 111.2 . . ?
H11C C119 H11D 109.1 . . ?
O31 C122 N25 131(3) . . ?
O31 C122 C110 121(3) . . ?
N25 C122 C110 108(2) . . ?
C86 C88B H88A 109.5 . . ?
C86 C88B H88B 109.5 . . ?
H88A C88B H88B 109.5 . . ?
C86 C88B H88C 109.5 . . ?
H88A C88B H88C 109.5 . . ?
H88B C88B H88C 109.5 . . ?
C86 C89A H89A 109.5 . . ?
C86 C89A H89B 109.5 . . ?
H89A C89A H89B 109.5 . . ?
C86 C89A H89C 109.5 . . ?
H89A C89A H89C 109.5 . . ?
H89B C89A H89C 109.5 . . ?
C86 C87A H87A 109.5 . . ?
C86 C87A H87B 109.5 . . ?
H87A C87A H87B 109.5 . . ?
C86 C87A H87C 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C86 C87B H87D 109.5 . . ?
C86 C87B H87E 109.5 . . ?
H87D C87B H87E 109.5 . . ?
C86 C87B H87F 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
C86 C88A H88D 109.5 . . ?
C86 C88A H88E 109.5 . . ?
H88D C88A H88E 109.5 . . ?
C86 C88A H88F 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C86 C89B H89D 109.5 . . ?
C86 C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
C86 C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
C82 C84A H84A 109.5 . . ?
C82 C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C82 C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C82 C83A C85A 50.0(13) . . ?
C82 C83A H83A 109.5 . . ?
C85A C83A H83A 133.2 . . ?
C82 C83A H83B 109.5 . . ?
C85A C83A H83B 60.3 . . ?
H83A C83A H83B 109.5 . . ?
C82 C83A H83C 109.5 . . ?
C85A C83A H83C 117.0 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C82 C85A C83A 50.0(15) . . ?
C82 C85A H85A 109.5 . . ?
C83A C85A H85A 91.9 . . ?
C82 C85A H85B 109.5 . . ?
C83A C85A H85B 72.5 . . ?
H85A C85A H85B 109.5 . . ?
C82 C85A H85C 109.5 . . ?
C83A C85A H85C 155.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C82 C83B H83D 109.5 . . ?
C82 C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C82 C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
C82 C84B H84D 109.5 . . ?
C82 C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C82 C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C82 C85B H85D 109.5 . . ?
C82 C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
C82 C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
C12 N7 C121 122(2) . . ?
C12 N7 C120 101.2(19) . . ?
C121 N7 C120 134(2) . . ?
N7 C121 H12A 109.5 . . ?
N7 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
N7 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C10B C120 N7 95(2) . . ?
C10B C120 H12D 112.7 . . ?
N7 C120 H12D 112.7 . . ?
C10B C120 H12E 112.7 . . ?
N7 C120 H12E 112.7 . . ?
H12D C120 H12E 110.2 . . ?
C120 C10B C11 99(2) . . ?
C120 C10B H10L 112.0 . . ?
C11 C10B H10L 112.0 . . ?
C120 C10B H10M 112.0 . . ?
C11 C10B H10M 112.0 . . ?
H10L C10B H10M 109.7 . . ?
C12 N23 C13 118.6(18) . . ?
C12 N23 C24 103.4(18) . . ?
C13 N23 C24 116.9(17) . . ?
N23 C13 H13A 109.5 . . ?
N23 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N23 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N23 C24 C10A 89(2) . . ?
N23 C24 H24A 113.9 . . ?
C10A C24 H24A 113.9 . . ?
N23 C24 H24B 113.9 . . ?
C10A C24 H24B 113.9 . . ?
H24A C24 H24B 111.1 . . ?
C11 C10A C24 98(2) . . ?
C11 C10A H10N 112.3 . . ?
C24 C10A H10N 112.3 . . ?
C11 C10A H10O 112.3 . . ?
C24 C10A H10O 112.3 . . ?
H10N C10A H10O 109.9 . . ?
N3B C97A H97A 109.5 . . ?
N3B C97A H97B 109.5 . . ?
H97A C97A H97B 109.5 . . ?
N3B C97A H97C 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
C94 N3B C96A 138(3) . . ?
C94 N3B C97A 110(3) . . ?
C96A N3B C97A 112(3) . . ?
C94 N3B C95 52.2(15) . . ?
C96A N3B C95 86(2) . . ?
C97A N3B C95 162(3) . . ?
N3B C96A C11R 90(3) . . ?
N3B C96A H96A 113.6 . . ?
C11R C96A H96A 113.6 . . ?
N3B C96A H96B 113.6 . . ?
C11R C96A H96B 113.6 . . ?
H96A C96A H96B 110.8 . . ?
C95 C11R C96A 102(4) . . ?
C95 C11R H11E 111.5 . . ?
C96A C11R H11E 111.5 . . ?
C95 C11R H11F 111.5 . . ?
C96A C11R H11F 111.5 . . ?
H11E C11R H11F 109.3 . . ?
N3A C97B H97D 109.5 . . ?
N3A C97B H97E 109.5 . . ?
H97D C97B H97E 109.5 . . ?
N3A C97B H97F 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C97B N3A C96B 112(2) . . ?
C97B N3A C94 129(2) . . ?
C96B N3A C94 118(2) . . ?
N3A C96B C11G 101(2) . . ?
N3A C96B H96C 111.5 . . ?
C11G C96B H96C 111.5 . . ?
N3A C96B H96D 111.5 . . ?
C11G C96B H96D 111.5 . . ?
H96C C96B H96D 109.3 . . ?
C95 C11G C96B 96.7(19) . . ?
C95 C11G H11G 112.4 . . ?
C96B C11G H11G 112.4 . . ?
C95 C11G H11H 112.4 . . ?
C96B C11G H11H 112.4 . . ?
H11G C11G H11H 110.0 . . ?
N6 C9A H9A1 109.5 . . ?
N6 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
N6 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
N6 C9B H9B1 109.5 . . ?
N6 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
N6 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
N22B C43A H43A 109.5 . . ?
N22B C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
N22B C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
N22B C43B H43D 109.5 . . ?
N22B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
N22B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
N22B C25A C26B 104.3(13) . . ?
N22B C25A H25C 110.9 . . ?
C26B C25A H25C 110.9 . . ?
N22B C25A H25D 110.9 . . ?
C26B C25A H25D 110.9 . . ?
H25C C25A H25D 108.9 . . ?
C27 C26B C25A 107.3(16) . . ?
C27 C26B H26C 110.3 . . ?
C25A C26B H26C 110.3 . . ?
C27 C26B H26D 110.3 . . ?
C25A C26B H26D 110.3 . . ?
H26C C26B H26D 108.5 . . ?
C9D C11X N17 87(3) . . ?
C9D C11X H11I 114.1 . . ?
N17 C11X H11I 114.1 . . ?
C9D C11X H11J 114.1 . . ?
N17 C11X H11J 114.1 . . ?
H11I C11X H11J 111.3 . . ?
C60 C9D C11X 105(4) . . ?
C60 C9D H9D1 110.8 . . ?
C11X C9D H9D1 110.8 . . ?
C60 C9D H9D2 110.8 . . ?
C11X C9D H9D2 110.8 . . ?
H9D1 C9D H9D2 108.9 . . ?
N17 C11Y C9C 107(2) . . ?
N17 C11Y H11K 110.3 . . ?
C9C C11Y H11K 110.3 . . ?
N17 C11Y H11W 110.3 . . ?
C9C C11Y H11W 110.3 . . ?
H11K C11Y H11W 108.5 . . ?
C11Y C9C C60 99(2) . . ?
C11Y C9C H9C1 111.9 . . ?
C60 C9C H9C1 111.9 . . ?
C11Y C9C H9C2 111.9 . . ?
C60 C9C H9C2 111.9 . . ?
H9C1 C9C H9C2 109.6 . . ?
C90 C91A H91A 109.5 . . ?
C90 C91A H91B 109.5 . . ?
H91A C91A H91B 109.5 . . ?
C90 C91A H91C 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
C90 C92B H92A 109.5 . . ?
C90 C92B H92B 109.5 . . ?
H92A C92B H92B 109.5 . . ?
C90 C92B H92C 109.5 . . ?
H92A C92B H92C 109.5 . . ?
H92B C92B H92C 109.5 . . ?
C90 C93B H93A 109.5 . . ?
C90 C93B H93B 109.5 . . ?
H93A C93B H93B 109.5 . . ?
C90 C93B H93C 109.5 . . ?
H93A C93B H93C 109.5 . . ?
H93B C93B H93C 109.5 . . ?
C90 C91B H91D 109.5 . . ?
C90 C91B H91E 109.5 . . ?
H91D C91B H91E 109.5 . . ?
C90 C91B H91F 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C90 C92A H92D 109.5 . . ?
C90 C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
C90 C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C90 C93A H93D 109.5 . . ?
C90 C93A H93E 109.5 . . ?
H93D C93A H93E 109.5 . . ?
C90 C93A H93F 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C13S C9 C13S 42(4) 2_566 . ?
C9 C13S C13S 101(6) 2_566 2_566 ?
C9 C13S C9 138(4) 2_566 . ?
C13S C13S C9 37(3) 2_566 . ?
C110 C10 C1C 105(3) . . ?
C110 C10 H10J 110.7 . . ?
C1C C10 H10J 110.7 . . ?
C110 C10 H10K 110.7 . . ?
C1C C10 H10K 110.7 . . ?
H10J C10 H10K 108.8 . . ?
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
N1 O55 1.08(2) . ?
N1 O30 1.10(3) . ?
N1 O32 1.13(3) . ?
N2 C54 1.322(18) . ?
N2 C57 1.492(18) . ?
N2 C53 1.50(2) . ?
N4 O45 1.243(17) . ?
N4 O45 1.243(17) 2_676 ?
N4 O46 1.260(16) . ?
N4 O46 1.260(16) 2_676 ?
N4 O58 1.27(2) . ?
N4 O58 1.27(2) 2_676 ?
N5 O44 1.04(2) . ?
N5 O42 1.150(16) . ?
N5 O43 1.22(3) . ?
O5 O47 1.00(3) . ?
O5 N15A 1.23(3) . ?
N6 C5 1.309(17) . ?
N6 C8 1.43(2) . ?
N6 C9B 1.46(3) . ?
N6 C9A 1.57(3) . ?
N8 O21 1.241(10) . ?
N8 O20 1.245(11) . ?
N8 O22 1.251(11) . ?
N9 O25 1.185(10) . ?
N9 O24 1.233(11) . ?
N9 O23 1.236(11) . ?
N10 O27B 1.23(3) . ?
N10 O26 1.249(13) . ?
N10 O27A 1.269(19) . ?
N10 O28B 1.29(2) . ?
N10 O28A 1.30(2) . ?
N11 C18 1.314(14) . ?
N11 C21 1.427(17) . ?
N11 C22 1.474(14) . ?
N12 O13 1.228(13) . ?
N12 O14 1.246(14) . ?
N12 O57 1.26(2) . ?
N12 O15 1.34(2) . ?
N13 O3 1.233(12) . ?
N13 O2 1.250(11) . ?
N13 O1 1.278(11) . ?
N14 O6 1.183(13) . ?
N14 O7 1.212(13) . ?
N14 O5A 1.282(16) . ?
N14 O5B 1.49(3) . ?
N15A O39 1.211(17) . ?
N15A O47 1.24(3) . ?
N15A O40A 1.312(19) . ?
N16 C70 1.312(14) . ?
N16 C73 1.449(14) . ?
N16 C74 1.504(13) . ?
N17 C59 1.383(19) . ?
N17 C58 1.42(2) . ?
N17 C11Y 1.44(3) . ?
N17 C11X 1.69(6) . ?
N18 O52 1.09(4) . ?
N18 O51 1.15(6) . ?
N18 O35 1.201(19) . ?
N18 O36 1.28(2) . ?
N18 O34 1.308(18) . ?
N18 O50 1.36(4) . ?
N19 O9A 0.82(4) . ?
N19 O8 1.218(19) . ?
N19 O10B 1.281(19) . ?
N19 O10A 1.31(3) . ?
N19 O9B 1.43(3) . ?
N20 C40 1.324(13) . ?
N20 C44 1.425(15) . ?
N20 C119 1.498(16) . ?
N21 O18 1.233(12) . ?
N21 O17 1.242(11) . ?
N21 O19 1.255(13) . ?
N22B C23 1.286(18) . ?
N22B C25A 1.45(2) . ?
N22B C43A 1.50(6) . ?
N22B C43B 1.51(3) . ?
N24 O54 1.227(13) . ?
N24 O49 1.245(13) . ?
N24 O53 1.276(13) . ?
N25 C1C 1.11(3) . ?
N25 C1A 1.26(4) . ?
N25 C122 1.37(4) . ?
N26 C113 1.361(15) . ?
N26 C107 1.431(17) . ?
N26 C109 1.474(16) . ?
O1 Ag8 2.562(8) . ?
O2 Ag9 2.372(8) . ?
O4 C40 1.224(13) . ?
O4 Ag8 2.311(7) . ?
O5A O5B 1.49(3) . ?
O5B O40A 1.80(3) . ?
O5B Ag13 2.23(3) . ?
O8 O9A 1.70(4) . ?
O8 Ag5 2.300(11) . ?
O10A O10B 0.81(3) . ?
O10B O9A 1.76(4) . ?
O9A O9B 0.70(4) . ?
O9A Ag30 2.36(4) . ?
O9A Ag5 2.59(4) . ?
O9B Ag30 2.27(2) . ?
O11 C23 1.268(18) . ?
O11 Ag1 2.275(8) . ?
O12 C18 1.226(13) . ?
O12 Ag21 2.515(7) . ?
O13 Ag21 2.366(9) . ?
O14 Ag19 2.491(10) . ?
O15 O57 1.00(2) . ?
O16 C12 1.226(16) . ?
O16 Ag19 2.252(8) . ?
O17 Ag17 2.540(7) . ?
O19 Ag15 2.353(8) . ?
O20 Ag20 2.583(8) . ?
O23 Ag16 2.582(8) . ?
O26 Ag4 2.498(9) . ?
O27A O27B 0.65(3) . ?
O27B Ag4 2.56(3) . ?
O28A O28B 0.75(3) . ?
O29 C54 1.220(15) . ?
O29 Ag11 2.495(11) . ?
O30 O55 1.74(3) . ?
O31 C122 1.14(3) . ?
O31 Ag17 2.261(17) . ?
O33 C5 1.246(18) . ?
O33 Ag28 2.294(11) . ?
O34 O50 1.44(4) . ?
O34 O52 1.50(4) . ?
O34 Ag28 2.393(15) . ?
O35 O50 1.21(4) . ?
O35 O51 1.24(6) . ?
O35 Ag29 2.438(17) . ?
O36 O51 1.27(5) . ?
O36 O52 1.53(4) . ?
O37 C59 1.275(18) . ?
O37 Ag29 2.349(12) . ?
O38 C94 1.155(14) . ?
O38 Ag25 2.249(10) . ?
O39 Ag15 2.520(11) . ?
O40A Ag13 2.383(13) . ?
O41 C70 1.249(13) . ?
O41 Ag3 2.460(8) . ?
O43 O44 1.52(3) . ?
O45 O58 1.20(2) . ?
O45 O46 1.26(2) 2_676 ?
O46 O58 1.33(2) . ?
O49 Ag11 2.367(8) . ?
O50 Ag29 2.23(4) . ?
O55 Ag22 2.346(19) . ?
O59 C113 1.237(15) . ?
S1 C37 1.861(10) . ?
S1 Ag6 2.387(2) . ?
S1 Ag3 2.440(3) . ?
S1 Ag5 2.451(3) . ?
S1 Ag30 2.475(12) . ?
S2 C33 1.840(11) . ?
S2 Ag32 2.291(11) . ?
S2 Ag7 2.428(3) . ?
S2 Ag4 2.504(3) . ?
S2 Ag8 2.512(3) . ?
S3 C45 1.886(9) . ?
S3 Ag6 2.442(3) . ?
S3 Ag12 2.456(3) . ?
S3 Ag9 2.526(3) . ?
S3 Ag8 2.592(3) . ?
S4 C49 1.884(9) . ?
S4 Ag16 2.410(3) . ?
S4 Ag12 2.425(2) . ?
S4 Ag15 2.532(2) . ?
S4 Ag13 2.616(3) . ?
S5 C1 1.866(11) . ?
S5 Ag20 2.458(2) . ?
S5 Ag16 2.460(3) . ?
S5 Ag19 2.517(3) . ?
S5 Ag17 2.541(3) . ?
S6 C14 1.865(10) . ?
S6 Ag18 2.403(3) . ?
S6 Ag2 2.430(3) . ?
S6 Ag21 2.598(3) . ?
S6 Ag19 2.604(3) . ?
S7 C75 1.897(11) . ?
S7 Ag20 2.419(2) . ?
S7 Ag3 2.489(3) . ?
S7 Ag1 2.496(3) . ?
S7 Ag21 2.584(3) . ?
S8 C28 1.878(9) . ?
S8 Ag32 2.331(11) . ?
S8 Ag2 2.421(3) . ?
S8 Ag30 2.464(12) . ?
S8 Ag1 2.527(3) . ?
S8 Ag4 2.554(3) . ?
S8 Ag5 2.678(3) . ?
S9 C86 1.894(15) . ?
S9 Ag27 2.432(3) . ?
S9 Ag10 2.448(4) . ?
S9 Ag28 2.543(3) . ?
S9 Ag25 2.559(3) 2_676 ?
S10 C90 1.876(14) . ?
S10 Ag27 2.433(3) . ?
S10 Ag26 2.439(4) . ?
S10 Ag29 2.523(4) . ?
S10 Ag22 2.593(3) 2_676 ?
S11 C98 1.888(11) . ?
S11 Ag24 2.433(3) . ?
S11 Ag26 2.434(3) . ?
S11 Ag25 2.532(3) . ?
S11 Ag11 2.601(3) 2_676 ?
S12 C82 1.893(11) . ?
S12 Ag10 2.438(4) . ?
S12 Ag23 2.440(3) . ?
S12 Ag11 2.536(3) . ?
S12 Ag22 2.573(4) . ?
S13 C80 1.868(11) . ?
S13 Ag23 2.422(3) . ?
S13 Ag24 2.451(3) . ?
S13 Ag29 2.590(3) 2_676 ?
S13 Ag28 2.608(3) 2_676 ?
S14 C66 1.865(10) . ?
S14 Ag14 2.410(3) . ?
S14 Ag18 2.413(3) . ?
S14 Ag17 2.518(3) . ?
S14 Ag15 2.578(3) . ?
S15 C62 1.867(12) . ?
S15 Ag7 2.404(3) . ?
S15 Ag14 2.404(3) . ?
S15 Ag9 2.566(3) . ?
S15 Ag13 2.611(3) . ?
Ag1 Ag2 3.0126(12) . ?
Ag1 Ag21 3.0186(13) . ?
Ag1 Ag3 3.2429(13) . ?
Ag2 Ag21 2.9423(13) . ?
Ag2 Ag4 3.0752(14) . ?
Ag2 Ag32 3.368(11) . ?
Ag4 Ag32 0.692(9) . ?
Ag4 Ag5 2.9008(16) . ?
Ag4 Ag7 3.1514(13) . ?
Ag5 Ag30 1.074(13) . ?
Ag5 Ag32 2.219(10) . ?
Ag6 Ag8 2.9943(12) . ?
Ag7 Ag8 2.9896(11) . ?
Ag7 Ag9 3.1394(12) . ?
Ag9 Ag13 2.9696(12) . ?
Ag9 Ag12 3.1132(13) . ?
Ag10 Ag25 3.0908(14) 2_676 ?
Ag10 Ag11 3.2279(14) . ?
Ag11 Ag26 3.0227(13) 2_676 ?
Ag11 Ag22 3.229(2) . ?
Ag11 Ag25 3.2949(19) 2_676 ?
Ag12 Ag13 3.0510(11) . ?
Ag13 Ag14 3.1102(12) . ?
Ag13 Ag15 3.2154(14) . ?
Ag14 Ag15 3.1258(12) . ?
Ag14 Ag18 3.2450(14) . ?
Ag15 Ag16 3.0982(12) . ?
Ag15 Ag17 3.2446(16) . ?
Ag16 Ag17 3.1046(13) . ?
Ag17 Ag19 3.1507(16) . ?
Ag17 Ag18 3.1760(13) . ?
Ag18 Ag19 3.2131(15) . ?
Ag19 Ag21 3.2121(14) . ?
Ag19 Ag20 3.2556(12) . ?
Ag20 Ag21 2.9972(11) . ?
Ag22 Ag29 3.1059(18) 2_676 ?
Ag22 Ag23 3.1241(15) . ?
Ag22 Ag26 3.2593(17) 2_676 ?
Ag23 Ag29 3.1739(17) 2_676 ?
Ag24 Ag28 2.9717(15) 2_676 ?
Ag24 Ag25 3.3224(13) . ?
Ag25 Ag28 3.1414(18) 2_676 ?
Ag27 Ag28 3.0432(13) . ?
Ag27 Ag29 3.1965(14) . ?
Ag30 Ag32 2.914(16) . ?
C1 C3 1.456(18) . ?
C1 C4 1.475(17) . ?
C1 C2 1.549(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.51(2) . ?
C6 C7 1.53(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.60(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C12 1.484(19) . ?
C11 C10A 1.51(3) . ?
C11 C10B 1.58(3) . ?
C11 H11L 0.9900 . ?
C11 H11M 0.9900 . ?
C12 N23 1.36(2) . ?
C12 N7 1.43(3) . ?
C14 C15 1.505(14) . ?
C14 C17 1.537(15) . ?
C14 C16 1.554(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.487(17) . ?
C19 C20 1.472(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.50(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C27 1.61(2) . ?
C27 C26B 1.51(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.447(16) . ?
C28 C29 1.499(16) . ?
C28 C30 1.571(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.510(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.461(18) . ?
C33 C36 1.462(18) . ?
C33 C35 1.503(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.521(16) . ?
C37 C38 1.543(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.502(16) . ?
C41 C42 1.526(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C119 1.513(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.515(14) . ?
C45 C48 1.524(14) . ?
C45 C46 1.554(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.495(16) . ?
C49 C52 1.515(15) . ?
C49 C50 1.517(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.526(18) . ?
C55 C56 1.53(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.48(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.44(2) . ?
C60 C9D 1.53(5) . ?
C60 C9C 1.64(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C62 C65 1.46(2) . ?
C62 C63 1.501(17) . ?
C62 C64 1.554(17) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C69 1.467(17) . ?
C66 C68 1.527(17) . ?
C66 C67 1.53(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.508(15) . ?
C71 C72 1.514(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.541(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C78 1.518(15) . ?
C75 C76 1.519(14) . ?
C75 C77 1.535(13) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.511(18) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C101 1.496(17) . ?
C80 C81 1.539(18) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C84A 1.39(6) . ?
C82 C83B 1.46(3) . ?
C82 C84B 1.54(3) . ?
C82 C85B 1.56(3) . ?
C82 C83A 1.56(3) . ?
C82 C85A 1.56(2) . ?
C86 C88B 1.40(6) . ?
C86 C87B 1.47(2) . ?
C86 C89B 1.47(5) . ?
C86 C88A 1.49(2) . ?
C86 C87A 1.55(4) . ?
C86 C89A 1.68(5) . ?
C90 C91A 1.36(3) . ?
C90 C92B 1.52(3) . ?
C90 C93A 1.55(4) . ?
C90 C91B 1.606(18) . ?
C90 C93B 1.620(18) . ?
C90 C92A 1.66(4) . ?
C94 N3B 1.19(3) . ?
C94 N3A 1.38(2) . ?
C94 C95 1.50(2) . ?
C95 C11R 1.21(5) . ?
C95 C11G 1.55(3) . ?
C95 N3B 1.90(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C98 C100 1.47(2) . ?
C98 C102 1.474(15) . ?
C98 C99 1.54(2) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C106 C112 1.497(18) . ?
C106 C107 1.512(19) . ?
C106 H10V 0.9900 . ?
C106 H10T 0.9900 . ?
C107 H10Y 0.9900 . ?
C107 H10Q 0.9900 . ?
C109 H10P 0.9800 . ?
C109 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C110 C10 1.545(19) . ?
C110 C122 1.62(4) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C1C C10 1.554(19) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C112 C113 1.452(16) . ?
C112 H11Y 0.9900 . ?
C112 H11X 0.9900 . ?
C119 H11C 0.9900 . ?
C119 H11D 0.9900 . ?
C88B H88A 0.9800 . ?
C88B H88B 0.9800 . ?
C88B H88C 0.9800 . ?
C89A H89A 0.9800 . ?
C89A H89B 0.9800 . ?
C89A H89C 0.9800 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C83A C85A 2.01(5) . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
N7 C121 1.53(4) . ?
N7 C120 1.592(18) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C120 C10B 1.56(4) . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
C10B H10L 0.9900 . ?
C10B H10M 0.9900 . ?
N23 C13 1.50(3) . ?
N23 C24 1.56(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 C10A 1.588(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C10A H10N 0.9900 . ?
C10A H10O 0.9900 . ?
C97A N3B 1.59(5) . ?
C97A H97A 0.9800 . ?
C97A H97B 0.9800 . ?
C97A H97C 0.9800 . ?
N3B C96A 1.29(4) . ?
C96A C11R 1.64(5) . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C11R H11E 0.9900 . ?
C11R H11F 0.9900 . ?
C97B N3A 1.34(4) . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
N3A C96B 1.35(4) . ?
C96B C11G 1.75(4) . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C11G H11G 0.9900 . ?
C11G H11H 0.9900 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C25A C26B 1.55(2) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C11X C9D 1.57(2) . ?
C11X H11I 0.9900 . ?
C11X H11J 0.9900 . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C11Y C9C 1.51(3) . ?
C11Y H11K 0.9900 . ?
C11Y H11W 0.9900 . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C91A H91A 0.9800 . ?
C91A H91B 0.9800 . ?
C91A H91C 0.9800 . ?
C92B H92A 0.9800 . ?
C92B H92B 0.9800 . ?
C92B H92C 0.9800 . ?
C93B H93A 0.9800 . ?
C93B H93B 0.9800 . ?
C93B H93C 0.9800 . ?
C91B H91D 0.9800 . ?
C91B H91E 0.9800 . ?
C91B H91F 0.9800 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C9 C13S 1.01(5) 2_566 ?
C9 C13S 1.65(6) . ?
C13S C13S 1.12(5) 2_566 ?
C10 H10J 0.9900 . ?
C10 H10K 0.9900 . ?
