#------------------------------------------------------------------------------
#$Date: 2018-10-19 01:22:02 +0300 (Fri, 19 Oct 2018) $
#$Revision: 211528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/00/1550045.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_1550045
loop_
_publ_author_name
'SU, Yanmin'
'Wang, Zhi'
'Zhuang, Gui-lin'
'Zhao, Quanqin'
'Wang, Xing-Po'
'Tung, Chen-Ho'
'Sun, Di'
_publ_section_title
;
 Unusual fcc-Structured Ag10 Kernel Trapped in Ag70 Nanocluster
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC03396J
_journal_year                    2019
_chemical_formula_moiety
'C248 H438 Ag80 F42 Mo16 N6 O108 S50, 2(C F3 O3 S), 4(C3 H8 O), 2(C3 H7 N O)'
_chemical_formula_sum            'C268 H484 Ag80 F48 Mo16 N8 O120 S52'
_chemical_formula_weight         18482.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.675(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.1615(4)
_cell_length_b                   30.4928(5)
_cell_length_c                   32.0095(9)
_cell_measurement_reflns_used    49716
_cell_measurement_temperature    83.0(6)
_cell_measurement_theta_max      30.0790
_cell_measurement_theta_min      3.3200
_cell_volume                     24557.4(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      83.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  43.00   1.00   40.00    --    5.49-110.00-105.00   35
  2  ω    -26.00  37.00   1.00   40.00    --    5.49 -99.00  60.00   63
  3  ω    -56.00  15.00   1.00   40.00    --    5.49 -37.00 -90.00   71
  4  ω    -68.00  16.00   1.00   40.00    --    5.49 -19.00 -30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041768000
_diffrn_orient_matrix_UB_12      -0.0121583000
_diffrn_orient_matrix_UB_13      0.0185739000
_diffrn_orient_matrix_UB_21      0.0042946000
_diffrn_orient_matrix_UB_22      0.0192290000
_diffrn_orient_matrix_UB_23      0.0120316000
_diffrn_orient_matrix_UB_31      -0.0275492000
_diffrn_orient_matrix_UB_32      0.0048321000
_diffrn_orient_matrix_UB_33      -0.0011989000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            176090
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         3.193
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_description       block
_exptl_crystal_F_000             17608
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.761
_refine_diff_density_min         -3.248
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2666
_refine_ls_number_reflns         43585
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0665P)²+1056.4679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31774
_reflns_number_total             43585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc03396j2.cif
_cod_data_source_block           Ag80a
_cod_database_code               1550045
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         AgSCHOF
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01903805ba5f226dec90e013539c457cb800253ad4f
;
_diffrn_oxdiff_ac3_digest_hkl
;
0175b20335b7343241851190fd216f985c1827
;
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C128-F13
 1.45 with sigma of 0.01
 C128-F15
 1.45 with sigma of 0.01
 C128-F14
 1.45 with sigma of 0.01
 F15-F13
 2.35 with sigma of 0.01
 F14-F15
 2.35 with sigma of 0.01
 F13-F14
 2.35 with sigma of 0.01
 S3-O17
 1.45 with sigma of 0.01
 O18-S3
 1.45 with sigma of 0.01
 S3-O16
 1.45 with sigma of 0.01
 O18-O17
 2.35 with sigma of 0.01
 O18-O16
 2.35 with sigma of 0.01
 O16-O17
 2.35 with sigma of 0.01
 O2A-S1
 1.45 with sigma of 0.01
 O3-S1
 1.45 with sigma of 0.01
 S1-O1
 1.45 with sigma of 0.01
 O3-O2A
 2.35 with sigma of 0.01
 O3-O1
 2.35 with sigma of 0.01
 O2A-O1
 2.35 with sigma of 0.01
 C115-N2
 1.55 with sigma of 0.01
 N2-C116
 1.55 with sigma of 0.01
 C117-N2
 1.55 with sigma of 0.01
 C117-O32
 1.25 with sigma of 0.01
 F3-C129
 1.45 with sigma of 0.01
 F1A-C129
 1.45 with sigma of 0.01
 C129-F2A
 1.45 with sigma of 0.01
 F3-F2A
 2.35 with sigma of 0.01
 F3-F1A
 2.35 with sigma of 0.01
 F1A-F2A
 2.35 with sigma of 0.01
 C120-N4
 1.45 with sigma of 0.01
 C27-C29
 1.55 with sigma of 0.01
3. Restrained planarity
 O32, N2, C115, C116, C117
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
S3 \\sim F13 \\sim F14 \\sim F15 \\sim O16 \\sim O17 \\sim O18 \\sim C128:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.08
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.08
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.08
C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.08
O32 \\sim N2 \\sim C115 \\sim C116 \\sim C117: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.08
Ag1 \\sim Ag1A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.08
O2 \\sim O2A \\sim C128: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.08
F1A \\sim F2A \\sim F3: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.08
S1 \\sim F1A \\sim F2A \\sim F3 \\sim O1 \\sim O2A \\sim O3 \\sim C129: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: Ag1(0.92) Ag1A(0.08) S1(0.5) S1A(0.5) F1(0.5) F1A(0.5) F2(0.5)
 F2A(0.5) O1(0.5) O1A(0.5) O2(0.5) O2A(0.5)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C26(H26), C31(H31), C37(H37), C43(H43),
 C49(H49), C55(H55), C62(H62), C67(H67), C73(H73), C79(H79), C85(H85), C91(H91),
  C97(H97), C103(H103)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C63(H63A,H63B), C64(H64A,H64B),
 C65(H65A,H65B), C66(H66A,H66B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,
 H76B), C77(H77A,H77B), C78(H78A,H78B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B),
  C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C92(H92A,H92B), C93(H93A,
 H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C98(H98A,H98B),
 C99(H99A,H99B), C100(H10C,H10D), C101(H10E,H10F), C102(H10G,H10H), C104(H10I,
 H10J), C105(H10K,H10L), C106(H10M,H10N), C107(H10O,H10P), C108(H10Q,H10R),
 C122(H12I,H12J), C123(H12K,H12L), C125(H12P,H12Q), C126(H12R,H12S)
6.c Aromatic/amide H refined with riding coordinates:
 C111(H111), C112(H112), C118(H118), C117(H117)
6.d Idealised Me refined as rotating group:
 C109(H10S,H10T,H10U), C110(H11C,H11D,H11E), C113(H11F,H11G,H11H), C114(H11I,
 H11J,H11K), C119(H11L,H11M,H11N), C120(H12C,H12D,H12E), C121(H12F,H12G,H12H),
 C124(H12M,H12N,H12O), C115(H11O,H11P,H11Q), C116(H11R,H11S,H11T)
6.e Idealised tetrahedral OH refined as rotating group:
 O29(H29), O30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.801
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.47546(5) 0.41049(5) 0.70826(4) 0.0389(3) Uani 0.92 1 d . U P
Ag1A Ag 0.5031(7) 0.3929(6) 0.6975(5) 0.037(2) Uani 0.08 1 d . U P
Ag2 Ag 0.59461(5) 0.34458(5) 0.69010(4) 0.0422(3) Uani 1 1 d . . .
Ag3 Ag 0.65885(6) 0.42981(5) 0.71286(5) 0.0512(4) Uani 1 1 d . . .
Ag4 Ag 0.59933(5) 0.48511(4) 0.64777(4) 0.0428(3) Uani 1 1 d . . .
Ag5 Ag 0.58086(6) 0.58336(5) 0.63130(5) 0.0509(4) Uani 1 1 d . . .
Ag6 Ag 0.61553(4) 0.50102(4) 0.54863(4) 0.0282(2) Uani 1 1 d . . .
Ag7 Ag 0.57245(4) 0.53384(4) 0.47683(4) 0.0271(2) Uani 1 1 d . . .
Ag8 Ag 0.73612(4) 0.47367(4) 0.58047(4) 0.0323(3) Uani 1 1 d . . .
Ag9 Ag 0.63439(5) 0.67922(4) 0.46631(4) 0.0387(3) Uani 1 1 d . . .
Ag10 Ag 0.58692(5) 0.68326(4) 0.57414(4) 0.0408(3) Uani 1 1 d . . .
Ag11 Ag 0.74713(5) 0.51238(4) 0.48372(4) 0.0362(3) Uani 1 1 d . . .
Ag12 Ag 0.77180(4) 0.47105(4) 0.39328(4) 0.0317(3) Uani 1 1 d . . .
Ag13 Ag 0.70537(6) 0.54403(4) 0.34401(4) 0.0442(3) Uani 1 1 d . . .
Ag14 Ag 0.54632(5) 0.50327(5) 0.32285(4) 0.0413(3) Uani 1 1 d . . .
Ag15 Ag 0.64436(6) 0.44415(5) 0.30745(5) 0.0516(4) Uani 1 1 d . . .
Ag16 Ag 0.51191(6) 0.35690(6) 0.31065(6) 0.0617(4) Uani 1 1 d . . .
Ag17 Ag 0.62614(5) 0.34763(5) 0.31996(4) 0.0413(3) Uani 1 1 d . . .
Ag18 Ag 0.50180(5) 0.27547(4) 0.37731(4) 0.0386(3) Uani 1 1 d . . .
Ag19 Ag 0.61436(5) 0.23135(5) 0.37020(5) 0.0521(4) Uani 1 1 d . . .
Ag20 Ag 0.46146(5) 0.23162(4) 0.45198(4) 0.0385(3) Uani 1 1 d . . .
Ag21 Ag 0.57308(5) 0.17600(5) 0.47083(4) 0.0450(3) Uani 1 1 d . . .
Ag22 Ag 0.40158(5) 0.22303(5) 0.54238(5) 0.0468(3) Uani 1 1 d . . .
Ag23 Ag 0.53608(5) 0.21739(4) 0.55024(4) 0.0394(3) Uani 1 1 d . . .
Ag24 Ag 0.40690(5) 0.28428(5) 0.61999(6) 0.0546(4) Uani 1 1 d . . .
Ag25 Ag 0.32695(4) 0.41043(4) 0.57412(4) 0.0297(2) Uani 1 1 d . . .
Ag26 Ag 0.35779(5) 0.37942(5) 0.66373(4) 0.0460(3) Uani 1 1 d . . .
Ag27 Ag 0.70967(6) 0.20909(5) 0.50580(6) 0.0582(4) Uani 1 1 d . . .
Ag28 Ag 0.72223(5) 0.29123(5) 0.65009(5) 0.0442(3) Uani 1 1 d . . .
Ag29 Ag 0.78252(5) 0.29435(5) 0.54920(4) 0.0417(3) Uani 1 1 d . . .
Ag30 Ag 0.80485(4) 0.39644(4) 0.56254(4) 0.0305(2) Uani 1 1 d . . .
Ag31 Ag 0.73605(4) 0.39736(4) 0.63805(4) 0.0356(3) Uani 1 1 d . . .
Ag32 Ag 0.83081(4) 0.43312(4) 0.46324(4) 0.0296(2) Uani 1 1 d . . .
Ag33 Ag 0.71021(4) 0.36563(4) 0.38505(4) 0.0330(3) Uani 1 1 d . . .
Ag34 Ag 0.79213(4) 0.33785(4) 0.45443(4) 0.0347(3) Uani 1 1 d . . .
Ag35 Ag 0.70587(5) 0.27773(5) 0.42798(5) 0.0468(3) Uani 1 1 d . . .
Ag36 Ag 0.63603(5) 0.24604(4) 0.58895(4) 0.0395(3) Uani 1 1 d . . .
Ag37 Ag 0.44714(4) 0.41888(4) 0.45528(4) 0.0309(3) Uani 1 1 d . . .
Ag38 Ag 0.53593(4) 0.45174(3) 0.50267(3) 0.0233(2) Uani 1 1 d . . .
Ag39 Ag 0.48854(4) 0.49447(4) 0.42723(3) 0.0270(2) Uani 1 1 d . . .
Ag40 Ag 0.53225(4) 0.28338(4) 0.62446(4) 0.0328(3) Uani 1 1 d . . .
Mo1 Mo 0.47758(5) 0.39473(4) 0.59978(4) 0.0259(3) Uani 1 1 d . . .
Mo2 Mo 0.60311(4) 0.37990(4) 0.58376(4) 0.0223(2) Uani 1 1 d . . .
Mo3 Mo 0.68920(5) 0.59886(4) 0.54986(4) 0.0316(3) Uani 1 1 d . . .
Mo4 Mo 0.68202(4) 0.40874(4) 0.48886(4) 0.0217(2) Uani 1 1 d . . .
Mo5 Mo 0.57648(4) 0.36813(4) 0.42439(4) 0.0227(3) Uani 1 1 d . . .
Mo6 Mo 0.62845(4) 0.31300(4) 0.50467(4) 0.0242(3) Uani 1 1 d . . .
Mo7 Mo 0.50224(4) 0.33077(4) 0.52121(4) 0.0230(3) Uani 1 1 d . . .
Mo8 Mo 0.63047(4) 0.46341(4) 0.41152(4) 0.0241(3) Uani 1 1 d . . .
S1 S 0.7768(4) 0.1875(4) 0.5914(5) 0.066(3) Uani 0.5 1 d D U P
S1A S 0.7827(5) 0.1997(5) 0.6130(4) 0.060(3) Uani 0.5 1 d . . P
S2 S 0.62392(16) 0.18597(13) 0.53618(14) 0.0367(9) Uani 1 1 d . . .
S3 S 0.6858(3) 0.1431(3) 0.4214(3) 0.101(2) Uani 1 1 d D U .
S4 S 0.67895(15) 0.29153(13) 0.35474(14) 0.0356(9) Uani 1 1 d . . .
S5 S 0.5800(2) 0.24877(18) 0.27029(18) 0.0580(14) Uani 1 1 d . . .
S6 S 0.4597(2) 0.11571(17) 0.49771(19) 0.0583(13) Uani 1 1 d . . .
S7 S 0.46407(16) 0.22333(14) 0.60157(15) 0.0388(9) Uani 1 1 d . . .
S8 S 0.62749(15) 0.27568(14) 0.65980(12) 0.0336(8) Uani 1 1 d . . .
S9 S 0.45630(18) 0.29766(16) 0.72428(15) 0.0467(11) Uani 1 1 d . . .
S10 S 0.56974(17) 0.40638(15) 0.73238(15) 0.0432(10) Uani 1 1 d . . .
S11 S 0.38272(15) 0.44745(15) 0.69976(13) 0.0371(9) Uani 1 1 d . . .
S12 S 0.33142(15) 0.33160(13) 0.60637(13) 0.0352(9) Uani 1 1 d . . .
S13 S 0.24477(13) 0.45299(12) 0.58623(12) 0.0276(8) Uani 1 1 d . . .
S14 S 0.69979(16) 0.47024(14) 0.65194(13) 0.0370(9) Uani 1 1 d . . .
S15 S 0.7664(2) 0.33908(18) 0.73920(17) 0.0551(12) Uani 1 1 d . . .
S16 S 0.79109(14) 0.33629(13) 0.61317(13) 0.0324(8) Uani 1 1 d . . .
S17 S 0.81411(14) 0.46971(13) 0.53013(12) 0.0287(8) Uani 1 1 d . . .
S18 S 0.92271(14) 0.36972(13) 0.50478(12) 0.0317(8) Uani 1 1 d . . .
S19 S 0.80285(13) 0.39493(12) 0.39870(12) 0.0283(8) Uani 1 1 d . . .
S20 S 0.77666(16) 0.26110(14) 0.47955(14) 0.0402(10) Uani 1 1 d . . .
S21 S 0.57891(17) 0.39858(15) 0.27462(15) 0.0436(10) Uani 1 1 d . . .
S22 S 0.53898(16) 0.53508(15) 0.68012(14) 0.0398(9) Uani 1 1 d . . .
S23 S 0.62312(15) 0.73506(14) 0.52213(13) 0.0364(9) Uani 1 1 d . . .
S24 S 0.53202(15) 0.20434(13) 0.40566(13) 0.0356(9) Uani 1 1 d . . .
S25 S 0.43920(16) 0.33066(15) 0.35231(14) 0.0412(10) Uani 1 1 d . . .
S26 S 0.7733(2) 0.4610(2) 0.28171(18) 0.0633(14) Uani 1 1 d . . .
F1 F 0.786(2) 0.1168(17) 0.5976(17) 0.164(18) Uiso 0.5 1 d . . P
F1A F 0.8230(9) 0.1151(9) 0.6175(10) 0.103(6) Uiso 0.5 1 d D U P
F2 F 0.8281(16) 0.1355(14) 0.6474(14) 0.125(13) Uiso 0.5 1 d . . P
F2A F 0.8069(10) 0.1678(10) 0.6693(9) 0.105(6) Uiso 0.5 1 d D U P
F3 F 0.7364(6) 0.1268(6) 0.6419(6) 0.119(6) Uiso 1 1 d D U .
F4 F 0.8506(12) 0.4673(9) 0.2318(9) 0.179(10) Uiso 1 1 d . . .
F5 F 0.7804(9) 0.4507(7) 0.2021(7) 0.137(7) Uiso 1 1 d . . .
F6 F 0.7947(7) 0.5166(6) 0.2206(6) 0.109(5) Uiso 1 1 d . . .
F7 F 0.5248(11) 0.2620(10) 0.2023(7) 0.199(15) Uani 1 1 d . . .
F8 F 0.5726(8) 0.2025(8) 0.2026(6) 0.133(8) Uani 1 1 d . . .
F9 F 0.5010(6) 0.2072(6) 0.2379(5) 0.101(5) Uani 1 1 d . . .
F10 F 1.0205(4) 0.3446(4) 0.4909(4) 0.054(3) Uani 1 1 d . . .
F11 F 0.9737(4) 0.2976(3) 0.5230(4) 0.054(3) Uani 1 1 d . . .
F12 F 0.9614(4) 0.3080(3) 0.4575(3) 0.052(3) Uani 1 1 d . . .
F13 F 0.7717(10) 0.1258(8) 0.3876(9) 0.196(11) Uiso 1 1 d D U .
F14 F 0.7217(11) 0.0649(8) 0.4094(9) 0.199(11) Uiso 1 1 d D U .
F15 F 0.6917(15) 0.1076(14) 0.3529(11) 0.38(3) Uiso 1 1 d D U .
F16 F 0.4133(10) 0.0869(9) 0.4312(6) 0.167(11) Uani 1 1 d . . .
F17 F 0.4444(10) 0.0358(6) 0.4738(7) 0.138(8) Uani 1 1 d . . .
F18 F 0.3721(8) 0.0718(8) 0.4854(6) 0.135(8) Uani 1 1 d . . .
F19 F 0.4661(8) 0.2222(5) 0.7619(5) 0.107(6) Uani 1 1 d . . .
F20 F 0.5057(7) 0.2722(6) 0.7931(5) 0.098(5) Uani 1 1 d . . .
F21 F 0.4206(6) 0.2686(5) 0.7954(4) 0.088(5) Uani 1 1 d . . .
F22 F 0.8045(5) 0.3076(5) 0.8090(4) 0.077(4) Uani 1 1 d . . .
F23 F 0.7491(6) 0.3619(4) 0.8165(4) 0.080(4) Uani 1 1 d . . .
F24 F 0.7201(5) 0.2984(5) 0.7999(4) 0.071(3) Uani 1 1 d . . .
O1 O 0.7624(8) 0.1649(8) 0.5542(7) 0.065(3) Uani 0.5 1 d D U P
O1A O 0.7834(11) 0.2253(9) 0.6514(9) 0.060(7) Uani 0.5 1 d . . P
O2 O 0.7342(12) 0.2046(11) 0.5921(12) 0.069(4) Uani 0.5 1 d . U P
O2A O 0.7366(6) 0.2178(8) 0.6040(10) 0.067(3) Uani 0.5 1 d D U P
O3 O 0.8275(4) 0.2086(5) 0.5883(5) 0.072(3) Uani 1 1 d D U .
O4 O 0.8728(4) 0.3454(4) 0.5070(4) 0.039(3) Uani 1 1 d . . .
O5 O 0.9244(4) 0.3989(4) 0.4697(4) 0.037(3) Uani 1 1 d . . .
O6 O 0.9411(5) 0.3880(4) 0.5440(4) 0.045(3) Uani 1 1 d . . .
O7 O 0.7707(5) 0.2972(4) 0.7182(4) 0.048(3) Uani 1 1 d . . .
O8 O 0.7218(6) 0.3623(5) 0.7286(5) 0.064(4) Uani 1 1 d . . .
O9 O 0.8161(6) 0.3663(5) 0.7406(5) 0.076(5) Uani 1 1 d . . .
O10 O 0.5055(5) 0.2888(4) 0.7032(4) 0.050(3) Uani 1 1 d . . .
O11 O 0.4094(6) 0.2828(6) 0.7032(5) 0.074(5) Uani 1 1 d . . .
O12 O 0.4535(6) 0.3400(5) 0.7433(4) 0.058(4) Uani 1 1 d . . .
O13 O 0.4550(8) 0.1020(6) 0.5409(5) 0.088(5) Uani 1 1 d . . .
O14 O 0.4337(6) 0.1562(5) 0.4888(6) 0.078(5) Uani 1 1 d . . .
O15 O 0.5117(5) 0.1114(5) 0.4796(6) 0.068(4) Uani 1 1 d . . .
O16 O 0.6358(5) 0.1253(5) 0.4331(6) 0.096(3) Uani 1 1 d D U .
O17 O 0.6819(7) 0.1879(4) 0.4081(6) 0.108(3) Uani 1 1 d D U .
O18 O 0.7216(6) 0.1430(6) 0.4584(5) 0.105(3) Uani 1 1 d D U .
O19 O 0.5959(6) 0.2099(5) 0.2928(5) 0.065(4) Uani 1 1 d . . .
O20 O 0.5424(6) 0.2748(5) 0.2935(5) 0.069(4) Uani 1 1 d . . .
O21 O 0.6216(6) 0.2735(5) 0.2511(5) 0.072(4) Uani 1 1 d . . .
O22 O 0.7752(13) 0.4166(7) 0.2850(7) 0.151(12) Uani 1 1 d . . .
O23 O 0.7207(6) 0.4775(7) 0.2760(6) 0.100(7) Uani 1 1 d . . .
O24 O 0.8043(9) 0.4828(7) 0.3116(6) 0.105(7) Uani 1 1 d . . .
O25 O 0.6304(4) 0.6114(4) 0.5797(4) 0.038(3) Uani 1 1 d . . .
O26 O 0.7427(4) 0.6240(4) 0.5739(4) 0.046(3) Uani 1 1 d . . .
O27 O 0.6806(4) 0.6182(4) 0.4990(4) 0.040(3) Uani 1 1 d . . .
O28 O 0.7014(4) 0.5416(4) 0.5494(4) 0.040(3) Uani 1 1 d . . .
O31 O 0.3260(5) 0.1758(4) 0.5468(5) 0.059(4) Uani 1 1 d . . .
O33 O 0.7600(7) 0.5935(6) 0.3043(6) 0.085(5) Uani 1 1 d . . .
O34 O 0.7067(5) 0.4666(5) 0.7703(4) 0.055(3) Uani 1 1 d . . .
O35 O 0.6120(4) 0.4360(3) 0.5926(3) 0.030(2) Uani 1 1 d . . .
O36 O 0.6567(4) 0.3562(3) 0.6103(3) 0.031(2) Uani 1 1 d . . .
O37 O 0.5504(4) 0.3637(3) 0.6207(3) 0.026(2) Uani 1 1 d . . .
O38 O 0.5275(3) 0.3922(3) 0.5488(3) 0.0200(19) Uani 1 1 d . . .
O39 O 0.6348(3) 0.3796(3) 0.5283(3) 0.023(2) Uani 1 1 d . . .
O40 O 0.6847(4) 0.2978(3) 0.5333(3) 0.032(2) Uani 1 1 d . . .
O41 O 0.5801(3) 0.3156(3) 0.5511(3) 0.023(2) Uani 1 1 d . . .
O42 O 0.4506(4) 0.3529(3) 0.4904(3) 0.029(2) Uani 1 1 d . . .
O43 O 0.4992(4) 0.2745(3) 0.5087(3) 0.028(2) Uani 1 1 d . . .
O44 O 0.4720(3) 0.3283(3) 0.5730(3) 0.027(2) Uani 1 1 d . . .
O45 O 0.5005(4) 0.4465(3) 0.6182(3) 0.030(2) Uani 1 1 d . . .
O46 O 0.4503(4) 0.3693(3) 0.6443(3) 0.029(2) Uani 1 1 d . . .
O47 O 0.4206(4) 0.4098(3) 0.5698(3) 0.028(2) Uani 1 1 d . . .
O48 O 0.5138(4) 0.3890(3) 0.4115(3) 0.025(2) Uani 1 1 d . . .
O49 O 0.5572(3) 0.3458(3) 0.4795(3) 0.024(2) Uani 1 1 d . . .
O50 O 0.5665(4) 0.4781(3) 0.3931(3) 0.031(2) Uani 1 1 d . . .
O51 O 0.6033(3) 0.4255(3) 0.4595(3) 0.023(2) Uani 1 1 d . . .
O52 O 0.6479(4) 0.5082(4) 0.4445(3) 0.032(2) Uani 1 1 d . . .
O53 O 0.6822(3) 0.4572(3) 0.5187(3) 0.027(2) Uani 1 1 d . . .
O54 O 0.6124(4) 0.2659(3) 0.4773(3) 0.033(2) Uani 1 1 d . . .
O55 O 0.5777(4) 0.3180(3) 0.3984(3) 0.031(2) Uani 1 1 d . . .
O56 O 0.6557(4) 0.3477(3) 0.4590(3) 0.026(2) Uani 1 1 d . . .
O57 O 0.6729(4) 0.4719(3) 0.3674(3) 0.029(2) Uani 1 1 d . . .
O58 O 0.7005(3) 0.4286(3) 0.4372(3) 0.028(2) Uani 1 1 d . . .
O59 O 0.6213(3) 0.3973(3) 0.3878(3) 0.024(2) Uani 1 1 d . . .
O60 O 0.7420(3) 0.3830(3) 0.5034(3) 0.027(2) Uani 1 1 d . . .
N1 N 0.2906(9) 0.1096(7) 0.5576(9) 0.097(8) Uani 1 1 d . . .
N3 N 0.7866(9) 0.4766(7) 0.8059(7) 0.080(6) Uani 1 1 d . . .
N4 N 0.8267(9) 0.6116(8) 0.2607(8) 0.090(7) Uani 1 1 d D . .
C1 C 0.5717(12) 0.3845(13) 0.7859(8) 0.113(5) Uani 1 1 d . U .
H1 H 0.5548 0.3563 0.7796 0.135 Uiso 1 1 calc R . .
C2 C 0.6150(12) 0.3689(13) 0.8030(8) 0.115(5) Uani 1 1 d . U .
H2A H 0.6398 0.3930 0.8064 0.138 Uiso 1 1 calc R . .
H2B H 0.6306 0.3486 0.7833 0.138 Uiso 1 1 calc R . .
C3 C 0.6109(13) 0.3448(13) 0.8461(8) 0.116(5) Uani 1 1 d . U .
H3A H 0.6000 0.3146 0.8416 0.139 Uiso 1 1 calc R . .
H3B H 0.6456 0.3445 0.8598 0.139 Uiso 1 1 calc R . .
C4 C 0.5735(12) 0.3662(13) 0.8725(8) 0.116(5) Uani 1 1 d . U .
H4A H 0.5639 0.3458 0.8944 0.139 Uiso 1 1 calc R . .
H4B H 0.5914 0.3907 0.8859 0.139 Uiso 1 1 calc R . .
C5 C 0.5272(12) 0.3817(13) 0.8546(8) 0.114(5) Uani 1 1 d . U .
H5A H 0.5123 0.4029 0.8739 0.137 Uiso 1 1 calc R . .
H5B H 0.5025 0.3574 0.8531 0.137 Uiso 1 1 calc R . .
C6 C 0.5275(12) 0.4030(13) 0.8123(8) 0.112(5) Uani 1 1 d . U .
H6A H 0.5323 0.4344 0.8154 0.135 Uiso 1 1 calc R . .
H6B H 0.4936 0.3980 0.7984 0.135 Uiso 1 1 calc R . .
C7 C 0.5646(7) 0.5518(7) 0.7299(6) 0.058(6) Uani 1 1 d . . .
H7 H 0.5522 0.5820 0.7338 0.070 Uiso 1 1 calc R . .
C8 C 0.6223(7) 0.5535(7) 0.7354(6) 0.048(4) Uani 1 1 d . . .
H8A H 0.6370 0.5731 0.7147 0.057 Uiso 1 1 calc R . .
H8B H 0.6368 0.5245 0.7305 0.057 Uiso 1 1 calc R . .
C9 C 0.6398(7) 0.5688(7) 0.7786(6) 0.052(5) Uani 1 1 d . . .
H9A H 0.6783 0.5686 0.7805 0.062 Uiso 1 1 calc R . .
H9B H 0.6278 0.5987 0.7830 0.062 Uiso 1 1 calc R . .
C10 C 0.6176(8) 0.5400(7) 0.8118(6) 0.056(5) Uani 1 1 d . . .
H10A H 0.6286 0.5509 0.8390 0.067 Uiso 1 1 calc R . .
H10B H 0.6317 0.5106 0.8088 0.067 Uiso 1 1 calc R . .
C11 C 0.5580(8) 0.5385(7) 0.8093(6) 0.053(5) Uani 1 1 d . . .
H11A H 0.5438 0.5673 0.8157 0.064 Uiso 1 1 calc R . .
H11B H 0.5449 0.5181 0.8301 0.064 Uiso 1 1 calc R . .
C12 C 0.5382(8) 0.5243(7) 0.7663(5) 0.048(4) Uani 1 1 d . . .
H12A H 0.4999 0.5279 0.7647 0.057 Uiso 1 1 calc R . .
H12B H 0.5461 0.4935 0.7623 0.057 Uiso 1 1 calc R . .
C13 C 0.3610(7) 0.4482(6) 0.7545(5) 0.039(4) Uani 1 1 d . . .
H13 H 0.3256 0.4617 0.7540 0.047 Uiso 1 1 calc R . .
C14 C 0.3952(8) 0.4779(7) 0.7806(6) 0.052(5) Uani 1 1 d . . .
H14A H 0.3924 0.5078 0.7704 0.062 Uiso 1 1 calc R . .
H14B H 0.4321 0.4689 0.7788 0.062 Uiso 1 1 calc R . .
C15 C 0.3771(10) 0.4757(9) 0.8256(7) 0.080(8) Uani 1 1 d . . .
H15A H 0.4037 0.4901 0.8430 0.096 Uiso 1 1 calc R . .
H15B H 0.3445 0.4924 0.8279 0.096 Uiso 1 1 calc R . .
C16 C 0.3679(10) 0.4322(8) 0.8426(6) 0.069(6) Uani 1 1 d . . .
H16A H 0.3508 0.4351 0.8695 0.082 Uiso 1 1 calc R . .
H16B H 0.4019 0.4179 0.8473 0.082 Uiso 1 1 calc R . .
C17 C 0.3336(9) 0.4030(8) 0.8147(7) 0.067(6) Uani 1 1 d . . .
H17A H 0.3340 0.3733 0.8256 0.080 Uiso 1 1 calc R . .
H17B H 0.2972 0.4134 0.8150 0.080 Uiso 1 1 calc R . .
C18 C 0.3530(8) 0.4026(7) 0.7707(6) 0.050(5) Uani 1 1 d . . .
H18A H 0.3273 0.3874 0.7530 0.060 Uiso 1 1 calc R . .
H18B H 0.3863 0.3867 0.7695 0.060 Uiso 1 1 calc R . .
C19 C 0.4507(7) 0.1748(6) 0.6341(6) 0.044(4) Uani 1 1 d . . .
H19 H 0.4558 0.1486 0.6170 0.053 Uiso 1 1 calc R . .
C20 C 0.4891(8) 0.1723(6) 0.6714(6) 0.049(5) Uani 1 1 d . . .
H20A H 0.5253 0.1700 0.6616 0.059 Uiso 1 1 calc R . .
H20B H 0.4863 0.1988 0.6880 0.059 Uiso 1 1 calc R . .
C21 C 0.4757(8) 0.1328(7) 0.6979(8) 0.067(6) Uani 1 1 d . . .
H21A H 0.4833 0.1064 0.6822 0.080 Uiso 1 1 calc R . .
H21B H 0.4982 0.1328 0.7227 0.080 Uiso 1 1 calc R . .
C22 C 0.4183(9) 0.1320(7) 0.7108(7) 0.061(6) Uani 1 1 d . . .
H22A H 0.4116 0.1055 0.7267 0.074 Uiso 1 1 calc R . .
H22B H 0.4115 0.1569 0.7289 0.074 Uiso 1 1 calc R . .
C23 C 0.3810(8) 0.1336(7) 0.6743(7) 0.058(5) Uani 1 1 d . . .
H23A H 0.3446 0.1345 0.6838 0.070 Uiso 1 1 calc R . .
H23B H 0.3855 0.1077 0.6571 0.070 Uiso 1 1 calc R . .
C24 C 0.3937(6) 0.1753(6) 0.6487(6) 0.041(4) Uani 1 1 d . . .
H24A H 0.3699 0.1770 0.6247 0.049 Uiso 1 1 calc R . .
H24B H 0.3878 0.2011 0.6659 0.049 Uiso 1 1 calc R . .
C25 C 0.2592(11) 0.2715(13) 0.5818(13) 0.129(6) Uani 1 1 d . U .
H25A H 0.2843 0.2484 0.5888 0.155 Uiso 1 1 calc R . .
H25B H 0.2690 0.2827 0.5546 0.155 Uiso 1 1 calc R . .
C26 C 0.2664(11) 0.3063(13) 0.6116(13) 0.125(6) Uani 1 1 d . U .
H26 H 0.2396 0.3287 0.6056 0.150 Uiso 1 1 calc R . .
C27 C 0.2570(10) 0.2897(12) 0.6555(13) 0.127(6) Uani 1 1 d D U .
H27A H 0.2561 0.3139 0.6751 0.152 Uiso 1 1 calc R . .
H27B H 0.2850 0.2696 0.6640 0.152 Uiso 1 1 calc R . .
C28 C 0.2009(12) 0.2321(14) 0.6182(14) 0.135(6) Uani 1 1 d . U .
H28A H 0.2308 0.2123 0.6218 0.162 Uiso 1 1 calc R . .
H28B H 0.1687 0.2149 0.6204 0.162 Uiso 1 1 calc R . .
C29 C 0.2023(10) 0.2657(13) 0.6540(14) 0.137(7) Uani 1 1 d D U .
H29A H 0.1965 0.2508 0.6804 0.164 Uiso 1 1 calc R . .
H29B H 0.1741 0.2869 0.6500 0.164 Uiso 1 1 calc R . .
C30 C 0.2029(11) 0.2503(13) 0.5775(14) 0.132(6) Uani 1 1 d . U .
H30A H 0.1752 0.2719 0.5726 0.159 Uiso 1 1 calc R . .
H30B H 0.2013 0.2280 0.5559 0.159 Uiso 1 1 calc R . .
C31 C 0.6173(6) 0.2317(6) 0.6983(6) 0.043(4) Uani 1 1 d . . .
H31 H 0.5793 0.2248 0.6994 0.052 Uiso 1 1 calc R . .
C32 C 0.6356(10) 0.2473(9) 0.7413(8) 0.082(8) Uani 1 1 d . . .
H32A H 0.6164 0.2737 0.7488 0.099 Uiso 1 1 calc R . .
H32B H 0.6732 0.2544 0.7406 0.099 Uiso 1 1 calc R . .
C33 C 0.6259(16) 0.2116(10) 0.7741(8) 0.110(11) Uani 1 1 d . . .
H33A H 0.6396 0.2211 0.8010 0.132 Uiso 1 1 calc R . .
H33B H 0.5880 0.2065 0.7766 0.132 Uiso 1 1 calc R . .
C34 C 0.6518(9) 0.1720(10) 0.7619(10) 0.086(9) Uani 1 1 d . . .
H34A H 0.6441 0.1495 0.7824 0.103 Uiso 1 1 calc R . .
H34B H 0.6899 0.1769 0.7625 0.103 Uiso 1 1 calc R . .
C35 C 0.6360(12) 0.1548(8) 0.7189(10) 0.090(9) Uani 1 1 d . . .
H35A H 0.5988 0.1465 0.7185 0.108 Uiso 1 1 calc R . .
H35B H 0.6571 0.1292 0.7120 0.108 Uiso 1 1 calc R . .
C36 C 0.6460(9) 0.1926(8) 0.6862(8) 0.072(7) Uani 1 1 d . . .
H36A H 0.6837 0.1989 0.6850 0.086 Uiso 1 1 calc R . .
H36B H 0.6342 0.1832 0.6587 0.086 Uiso 1 1 calc R . .
C37 C 0.6319(7) 0.1334(5) 0.5651(6) 0.040(4) Uani 1 1 d . . .
H37 H 0.6618 0.1371 0.5847 0.048 Uiso 1 1 calc R . .
C38 C 0.5842(9) 0.1239(8) 0.5899(7) 0.066(6) Uani 1 1 d . . .
H38A H 0.5537 0.1199 0.5715 0.079 Uiso 1 1 calc R . .
H38B H 0.5769 0.1481 0.6086 0.079 Uiso 1 1 calc R . .
C39 C 0.5948(11) 0.0812(7) 0.6155(8) 0.075(7) Uani 1 1 d . . .
H39A H 0.6239 0.0860 0.6351 0.090 Uiso 1 1 calc R . .
H39B H 0.5634 0.0736 0.6312 0.090 Uiso 1 1 calc R . .
C40 C 0.6086(10) 0.0446(8) 0.5862(8) 0.075(7) Uani 1 1 d . . .
H40A H 0.6145 0.0181 0.6024 0.090 Uiso 1 1 calc R . .
H40B H 0.5785 0.0393 0.5676 0.090 Uiso 1 1 calc R . .
C41 C 0.6555(13) 0.0531(8) 0.5611(11) 0.097(9) Uani 1 1 d . . .
H41A H 0.6611 0.0293 0.5415 0.116 Uiso 1 1 calc R . .
H41B H 0.6868 0.0556 0.5790 0.116 Uiso 1 1 calc R . .
C42 C 0.6455(10) 0.0976(7) 0.5368(9) 0.077(7) Uani 1 1 d . . .
H42A H 0.6773 0.1054 0.5215 0.092 Uiso 1 1 calc R . .
H42B H 0.6168 0.0935 0.5166 0.092 Uiso 1 1 calc R . .
C43 C 0.8341(13) 0.2293(13) 0.4591(9) 0.117(5) Uani 1 1 d . U .
H43 H 0.8592 0.2539 0.4580 0.140 Uiso 1 1 calc R . .
C44 C 0.8602(12) 0.2062(13) 0.4863(9) 0.119(5) Uani 1 1 d . U .
H44A H 0.8374 0.1826 0.4959 0.143 Uiso 1 1 calc R . .
H44B H 0.8686 0.2245 0.5102 0.143 Uiso 1 1 calc R . .
C45 C 0.9136(13) 0.1855(13) 0.4696(9) 0.121(5) Uani 1 1 d . U .
H45A H 0.9412 0.2078 0.4689 0.145 Uiso 1 1 calc R . .
H45B H 0.9253 0.1622 0.4881 0.145 Uiso 1 1 calc R . .
C46 C 0.9039(13) 0.1683(13) 0.4278(9) 0.121(5) Uani 1 1 d . U .
H46A H 0.9375 0.1592 0.4161 0.145 Uiso 1 1 calc R . .
H46B H 0.8815 0.1426 0.4298 0.145 Uiso 1 1 calc R . .
C47 C 0.8800(13) 0.1980(12) 0.4008(9) 0.119(5) Uani 1 1 d . U .
H47A H 0.8709 0.1825 0.3752 0.143 Uiso 1 1 calc R . .
H47B H 0.9062 0.2200 0.3937 0.143 Uiso 1 1 calc R . .
C48 C 0.8310(12) 0.2216(12) 0.4152(9) 0.117(5) Uani 1 1 d . U .
H48A H 0.8276 0.2493 0.4005 0.141 Uiso 1 1 calc R . .
H48B H 0.7998 0.2040 0.4088 0.141 Uiso 1 1 calc R . .
C49 C 0.8591(6) 0.3832(5) 0.3641(5) 0.034(3) Uani 1 1 d . . .
H49 H 0.8454 0.3812 0.3354 0.040 Uiso 1 1 calc R . .
C50 C 0.8846(7) 0.3388(6) 0.3756(5) 0.042(4) Uani 1 1 d . . .
H50A H 0.8952 0.3391 0.4048 0.050 Uiso 1 1 calc R . .
H50B H 0.8587 0.3156 0.3716 0.050 Uiso 1 1 calc R . .
C51 C 0.9323(7) 0.3301(7) 0.3490(6) 0.054(5) Uani 1 1 d . . .
H51A H 0.9208 0.3262 0.3202 0.065 Uiso 1 1 calc R . .
H51B H 0.9493 0.3032 0.3582 0.065 Uiso 1 1 calc R . .
C52 C 0.9725(6) 0.3680(8) 0.3515(7) 0.060(6) Uani 1 1 d . . .
H52A H 0.9866 0.3700 0.3798 0.072 Uiso 1 1 calc R . .
H52B H 1.0019 0.3618 0.3331 0.072 Uiso 1 1 calc R . .
C53 C 0.9483(7) 0.4101(7) 0.3397(6) 0.053(5) Uani 1 1 d . . .
H53A H 0.9378 0.4090 0.3104 0.063 Uiso 1 1 calc R . .
H53B H 0.9745 0.4332 0.3430 0.063 Uiso 1 1 calc R . .
C54 C 0.8990(6) 0.4212(6) 0.3663(5) 0.037(4) Uani 1 1 d . . .
H54A H 0.9098 0.4262 0.3951 0.044 Uiso 1 1 calc R . .
H54B H 0.8824 0.4478 0.3558 0.044 Uiso 1 1 calc R . .
C55 C 0.7358(12) 0.2760(10) 0.3219(10) 0.099(4) Uani 1 1 d . U .
H55 H 0.7655 0.2802 0.3416 0.118 Uiso 1 1 calc R . .
C56 C 0.7412(11) 0.2320(10) 0.3127(10) 0.102(4) Uani 1 1 d . U .
H56A H 0.7102 0.2218 0.2972 0.122 Uiso 1 1 calc R . .
H56B H 0.7442 0.2152 0.3383 0.122 Uiso 1 1 calc R . .
C57 C 0.7926(12) 0.2253(11) 0.2858(10) 0.103(4) Uani 1 1 d . U .
H57A H 0.8236 0.2252 0.3041 0.124 Uiso 1 1 calc R . .
H57B H 0.7907 0.1971 0.2719 0.124 Uiso 1 1 calc R . .
C58 C 0.7984(12) 0.2593(10) 0.2549(10) 0.103(4) Uani 1 1 d . U .
H58A H 0.8342 0.2567 0.2444 0.124 Uiso 1 1 calc R . .
H58B H 0.7746 0.2517 0.2320 0.124 Uiso 1 1 calc R . .
C59 C 0.7908(11) 0.3010(10) 0.2623(10) 0.101(4) Uani 1 1 d . U .
H59A H 0.7844 0.3156 0.2358 0.121 Uiso 1 1 calc R . .
H59B H 0.8235 0.3130 0.2740 0.121 Uiso 1 1 calc R . .
C60 C 0.7463(11) 0.3125(10) 0.2911(10) 0.098(4) Uani 1 1 d . U .
H60A H 0.7143 0.3181 0.2748 0.117 Uiso 1 1 calc R . .
H60B H 0.7553 0.3391 0.3063 0.117 Uiso 1 1 calc R . .
C61 C 0.8962(6) 0.4833(6) 0.5877(5) 0.036(4) Uani 1 1 d . . .
H61A H 0.8701 0.4806 0.6096 0.044 Uiso 1 1 calc R . .
H61B H 0.9095 0.4542 0.5813 0.044 Uiso 1 1 calc R . .
C62 C 0.8703(6) 0.5036(5) 0.5485(5) 0.034(4) Uani 1 1 d . . .
H62 H 0.8564 0.5325 0.5560 0.040 Uiso 1 1 calc R . .
C63 C 0.9109(6) 0.5097(5) 0.5144(5) 0.035(4) Uani 1 1 d . . .
H63A H 0.8938 0.5228 0.4900 0.042 Uiso 1 1 calc R . .
H63B H 0.9250 0.4814 0.5063 0.042 Uiso 1 1 calc R . .
C64 C 0.9566(6) 0.5395(6) 0.5297(5) 0.041(4) Uani 1 1 d . . .
H64A H 0.9429 0.5684 0.5363 0.049 Uiso 1 1 calc R . .
H64B H 0.9826 0.5427 0.5078 0.049 Uiso 1 1 calc R . .
C65 C 0.9837(6) 0.5190(6) 0.5694(6) 0.045(4) Uani 1 1 d . . .
H65A H 0.9997 0.4911 0.5624 0.055 Uiso 1 1 calc R . .
H65B H 1.0115 0.5384 0.5798 0.055 Uiso 1 1 calc R . .
C66 C 0.9422(7) 0.5124(7) 0.6029(6) 0.052(5) Uani 1 1 d . . .
H66A H 0.9282 0.5408 0.6111 0.062 Uiso 1 1 calc R . .
H66B H 0.9588 0.4992 0.6272 0.062 Uiso 1 1 calc R . .
C67 C 0.7446(7) 0.5070(6) 0.6809(6) 0.044(4) Uani 1 1 d . . .
H67 H 0.7295 0.5132 0.7084 0.053 Uiso 1 1 calc R . .
C68 C 0.7986(7) 0.4857(7) 0.6868(7) 0.053(5) Uani 1 1 d . . .
H68A H 0.8122 0.4773 0.6597 0.064 Uiso 1 1 calc R . .
H68B H 0.7947 0.4593 0.7033 0.064 Uiso 1 1 calc R . .
C69 C 0.8387(8) 0.5166(8) 0.7086(9) 0.077(8) Uani 1 1 d . . .
H69A H 0.8275 0.5219 0.7370 0.093 Uiso 1 1 calc R . .
H69B H 0.8733 0.5026 0.7097 0.093 Uiso 1 1 calc R . .
C70 C 0.8429(7) 0.5594(7) 0.6859(9) 0.071(7) Uani 1 1 d . . .
H70A H 0.8585 0.5545 0.6587 0.085 Uiso 1 1 calc R . .
H70B H 0.8663 0.5789 0.7014 0.085 Uiso 1 1 calc R . .
C71 C 0.7885(8) 0.5813(7) 0.6802(8) 0.064(6) Uani 1 1 d . . .
H71A H 0.7923 0.6083 0.6645 0.077 Uiso 1 1 calc R . .
H71B H 0.7740 0.5885 0.7073 0.077 Uiso 1 1 calc R . .
C72 C 0.7499(7) 0.5501(6) 0.6566(6) 0.044(4) Uani 1 1 d . . .
H72A H 0.7153 0.5639 0.6536 0.053 Uiso 1 1 calc R . .
H72B H 0.7633 0.5441 0.6288 0.053 Uiso 1 1 calc R . .
C73 C 0.8559(5) 0.3319(6) 0.6409(5) 0.038(4) Uani 1 1 d . . .
H73 H 0.8504 0.3160 0.6670 0.046 Uiso 1 1 calc R . .
C74 C 0.8950(7) 0.3067(8) 0.6153(6) 0.056(5) Uani 1 1 d . . .
H74A H 0.8989 0.3206 0.5883 0.068 Uiso 1 1 calc R . .
H74B H 0.8819 0.2771 0.6108 0.068 Uiso 1 1 calc R . .
C75 C 0.9497(8) 0.3049(10) 0.6381(8) 0.077(8) Uani 1 1 d . . .
H75A H 0.9468 0.2873 0.6632 0.093 Uiso 1 1 calc R . .
H75B H 0.9756 0.2911 0.6202 0.093 Uiso 1 1 calc R . .
C76 C 0.9682(8) 0.3504(9) 0.6496(7) 0.069(7) Uani 1 1 d . . .
H76A H 1.0014 0.3482 0.6653 0.083 Uiso 1 1 calc R . .
H76B H 0.9753 0.3666 0.6242 0.083 Uiso 1 1 calc R . .
C77 C 0.9301(8) 0.3749(8) 0.6744(7) 0.067(6) Uani 1 1 d . . .
H77A H 0.9437 0.4042 0.6796 0.080 Uiso 1 1 calc R . .
H77B H 0.9256 0.3605 0.7011 0.080 Uiso 1 1 calc R . .
C78 C 0.8760(8) 0.3779(7) 0.6516(7) 0.058(5) Uani 1 1 d . . .
H78A H 0.8505 0.3926 0.6693 0.070 Uiso 1 1 calc R . .
H78B H 0.8796 0.3949 0.6262 0.070 Uiso 1 1 calc R . .
C79 C 0.6034(12) 0.3773(11) 0.2217(8) 0.092(4) Uani 1 1 d . U .
H79 H 0.6068 0.3453 0.2240 0.110 Uiso 1 1 calc R . .
C80 C 0.5641(12) 0.3858(10) 0.1911(8) 0.094(4) Uani 1 1 d . U .
H80A H 0.5585 0.4172 0.1885 0.112 Uiso 1 1 calc R . .
H80B H 0.5307 0.3724 0.1991 0.112 Uiso 1 1 calc R . .
C81 C 0.5833(12) 0.3662(11) 0.1482(9) 0.095(4) Uani 1 1 d . U .
H81A H 0.5859 0.3345 0.1500 0.114 Uiso 1 1 calc R . .
H81B H 0.5582 0.3735 0.1260 0.114 Uiso 1 1 calc R . .
C82 C 0.6365(12) 0.3854(11) 0.1390(9) 0.095(4) Uani 1 1 d . U .
H82A H 0.6486 0.3742 0.1124 0.115 Uiso 1 1 calc R . .
H82B H 0.6330 0.4170 0.1365 0.115 Uiso 1 1 calc R . .
C83 C 0.6753(12) 0.3756(11) 0.1704(8) 0.094(4) Uani 1 1 d . U .
H83A H 0.7093 0.3882 0.1628 0.113 Uiso 1 1 calc R . .
H83B H 0.6797 0.3441 0.1728 0.113 Uiso 1 1 calc R . .
C84 C 0.6570(12) 0.3950(10) 0.2136(8) 0.092(4) Uani 1 1 d . U .
H84A H 0.6815 0.3864 0.2357 0.111 Uiso 1 1 calc R . .
H84B H 0.6559 0.4268 0.2124 0.111 Uiso 1 1 calc R . .
C85 C 0.3875(6) 0.3028(7) 0.3204(6) 0.049(5) Uani 1 1 d . . .
H85 H 0.3847 0.2720 0.3289 0.059 Uiso 1 1 calc R . .
C86 C 0.3355(7) 0.3261(7) 0.3285(6) 0.052(5) Uani 1 1 d . . .
H86A H 0.3385 0.3569 0.3211 0.063 Uiso 1 1 calc R . .
H86B H 0.3269 0.3242 0.3579 0.063 Uiso 1 1 calc R . .
C87 C 0.2912(8) 0.3038(8) 0.3017(7) 0.062(6) Uani 1 1 d . . .
H87A H 0.2872 0.2736 0.3104 0.075 Uiso 1 1 calc R . .
H87B H 0.2577 0.3187 0.3061 0.075 Uiso 1 1 calc R . .
C88 C 0.3042(8) 0.3052(9) 0.2571(7) 0.071(7) Uani 1 1 d . . .
H88A H 0.3050 0.3354 0.2478 0.085 Uiso 1 1 calc R . .
H88B H 0.2766 0.2901 0.2412 0.085 Uiso 1 1 calc R . .
C89 C 0.3577(9) 0.2837(9) 0.2484(8) 0.075(7) Uani 1 1 d . . .
H89A H 0.3660 0.2868 0.2190 0.091 Uiso 1 1 calc R . .
H89B H 0.3559 0.2527 0.2548 0.091 Uiso 1 1 calc R . .
C90 C 0.4017(8) 0.3053(7) 0.2750(6) 0.054(5) Uani 1 1 d . . .
H90A H 0.4352 0.2904 0.2705 0.065 Uiso 1 1 calc R . .
H90B H 0.4058 0.3357 0.2668 0.065 Uiso 1 1 calc R . .
C91 C 0.1859(6) 0.4172(5) 0.5917(6) 0.038(4) Uani 1 1 d . . .
H91 H 0.1939 0.3960 0.6139 0.045 Uiso 1 1 calc R . .
C92 C 0.1369(6) 0.4435(5) 0.6052(6) 0.037(4) Uani 1 1 d . . .
H92A H 0.1445 0.4578 0.6317 0.045 Uiso 1 1 calc R . .
H92B H 0.1293 0.4660 0.5846 0.045 Uiso 1 1 calc R . .
C93 C 0.0890(7) 0.4141(7) 0.6097(6) 0.054(5) Uani 1 1 d . . .
H93A H 0.0949 0.3943 0.6330 0.065 Uiso 1 1 calc R . .
H93B H 0.0582 0.4320 0.6159 0.065 Uiso 1 1 calc R . .
C94 C 0.0781(7) 0.3881(7) 0.5711(7) 0.058(5) Uani 1 1 d . . .
H94A H 0.0679 0.4078 0.5486 0.070 Uiso 1 1 calc R . .
H94B H 0.0487 0.3683 0.5760 0.070 Uiso 1 1 calc R . .
C95 C 0.1269(6) 0.3618(6) 0.5581(7) 0.048(5) Uani 1 1 d . . .
H95A H 0.1348 0.3398 0.5792 0.058 Uiso 1 1 calc R . .
H95B H 0.1194 0.3468 0.5319 0.058 Uiso 1 1 calc R . .
C96 C 0.1747(6) 0.3919(5) 0.5530(5) 0.037(4) Uani 1 1 d . . .
H96A H 0.2057 0.3745 0.5460 0.044 Uiso 1 1 calc R . .
H96B H 0.1679 0.4121 0.5301 0.044 Uiso 1 1 calc R . .
C97 C 0.4966(7) 0.1624(6) 0.3748(6) 0.049(5) Uani 1 1 d . . .
H97 H 0.4759 0.1465 0.3956 0.058 Uiso 1 1 calc R . .
C98 C 0.4579(11) 0.1788(9) 0.3471(10) 0.094(10) Uani 1 1 d . . .
H98A H 0.4747 0.2000 0.3289 0.113 Uiso 1 1 calc R . .
H98B H 0.4315 0.1944 0.3633 0.113 Uiso 1 1 calc R . .
C99 C 0.4285(10) 0.1444(8) 0.3193(10) 0.092(10) Uani 1 1 d . . .
H99A H 0.4039 0.1275 0.3360 0.110 Uiso 1 1 calc R . .
H99B H 0.4086 0.1590 0.2972 0.110 Uiso 1 1 calc R . .
C100 C 0.4704(12) 0.1146(9) 0.3008(9) 0.090(9) Uani 1 1 d . . .
H10C H 0.4936 0.1316 0.2831 0.108 Uiso 1 1 calc R . .
H10D H 0.4533 0.0924 0.2837 0.108 Uiso 1 1 calc R . .
C101 C 0.5041(10) 0.0921(8) 0.3358(9) 0.076(7) Uani 1 1 d . . .
H10E H 0.4814 0.0759 0.3547 0.091 Uiso 1 1 calc R . .
H10F H 0.5297 0.0720 0.3239 0.091 Uiso 1 1 calc R . .
C102 C 0.5323(8) 0.1294(7) 0.3588(7) 0.061(6) Uani 1 1 d . . .
H10G H 0.5528 0.1172 0.3820 0.074 Uiso 1 1 calc R . .
H10H H 0.5571 0.1433 0.3400 0.074 Uiso 1 1 calc R . .
C103 C 0.6865(8) 0.7604(8) 0.5392(7) 0.064(6) Uani 1 1 d . . .
H103 H 0.6991 0.7775 0.5154 0.077 Uiso 1 1 calc R . .
C104 C 0.6797(10) 0.7909(9) 0.5726(9) 0.083(8) Uani 1 1 d . . .
H10I H 0.6645 0.7760 0.5965 0.100 Uiso 1 1 calc R . .
H10J H 0.6554 0.8139 0.5639 0.100 Uiso 1 1 calc R . .
C105 C 0.7332(12) 0.8108(10) 0.5850(10) 0.098(10) Uani 1 1 d . . .
H10K H 0.7460 0.8285 0.5620 0.118 Uiso 1 1 calc R . .
H10L H 0.7283 0.8301 0.6087 0.118 Uiso 1 1 calc R . .
C106 C 0.7734(14) 0.7781(12) 0.5957(13) 0.127(14) Uani 1 1 d . . .
H10M H 0.7621 0.7613 0.6197 0.152 Uiso 1 1 calc R . .
H10N H 0.8066 0.7925 0.6030 0.152 Uiso 1 1 calc R . .
C107 C 0.7819(10) 0.7464(9) 0.5570(13) 0.114(13) Uani 1 1 d . . .
H10O H 0.7951 0.7625 0.5332 0.137 Uiso 1 1 calc R . .
H10P H 0.8071 0.7233 0.5640 0.137 Uiso 1 1 calc R . .
C108 C 0.7270(9) 0.7272(10) 0.5475(11) 0.102(11) Uani 1 1 d . . .
H10Q H 0.7294 0.7081 0.5233 0.122 Uiso 1 1 calc R . .
H10R H 0.7160 0.7094 0.5710 0.122 Uiso 1 1 calc R . .
C109 C 0.2405(11) 0.1221(12) 0.5467(17) 0.18(2) Uani 1 1 d . . .
H10S H 0.2271 0.1033 0.5250 0.268 Uiso 1 1 calc GR . .
H10T H 0.2410 0.1519 0.5369 0.268 Uiso 1 1 calc GR . .
H10U H 0.2179 0.1201 0.5706 0.268 Uiso 1 1 calc GR . .
C110 C 0.2995(19) 0.0640(9) 0.5701(15) 0.162(19) Uani 1 1 d . . .
H11C H 0.2804 0.0580 0.5952 0.243 Uiso 1 1 calc GR . .
H11D H 0.3368 0.0592 0.5750 0.243 Uiso 1 1 calc GR . .
H11E H 0.2871 0.0448 0.5483 0.243 Uiso 1 1 calc GR . .
C111 C 0.3296(10) 0.1378(9) 0.5545(10) 0.088(9) Uani 1 1 d . . .
H111 H 0.3638 0.1270 0.5588 0.105 Uiso 1 1 calc R . .
C112 C 0.7531(9) 0.4555(8) 0.7786(8) 0.071(7) Uani 1 1 d . . .
H112 H 0.7661 0.4307 0.7652 0.086 Uiso 1 1 calc R . .
C113 C 0.8404(11) 0.4603(9) 0.8147(11) 0.101(10) Uani 1 1 d . . .
H11F H 0.8428 0.4507 0.8432 0.151 Uiso 1 1 calc GR . .
H11G H 0.8657 0.4833 0.8101 0.151 Uiso 1 1 calc GR . .
H11H H 0.8480 0.4361 0.7964 0.151 Uiso 1 1 calc GR . .
C114 C 0.7705(13) 0.5176(11) 0.8244(10) 0.112(12) Uani 1 1 d . . .
H11I H 0.7636 0.5387 0.8027 0.167 Uiso 1 1 calc GR . .
H11J H 0.7983 0.5283 0.8424 0.167 Uiso 1 1 calc GR . .
H11K H 0.7388 0.5132 0.8402 0.167 Uiso 1 1 calc GR . .
C118 C 0.8011(13) 0.5857(12) 0.2861(8) 0.105(11) Uani 1 1 d . . .
H118 H 0.8160 0.5583 0.2907 0.126 Uiso 1 1 calc R . .
C119 C 0.8760(17) 0.6014(12) 0.2406(17) 0.18(2) Uani 1 1 d . . .
H11L H 0.8874 0.5725 0.2488 0.275 Uiso 1 1 calc GR . .
H11M H 0.9025 0.6224 0.2488 0.275 Uiso 1 1 calc GR . .
H11N H 0.8709 0.6023 0.2109 0.275 Uiso 1 1 calc GR . .
C120 C 0.7995(14) 0.6497(12) 0.2442(17) 0.20(3) Uani 1 1 d D . .
H12C H 0.7627 0.6486 0.2516 0.301 Uiso 1 1 calc GR . .
H12D H 0.8024 0.6500 0.2143 0.301 Uiso 1 1 calc GR . .
H12E H 0.8154 0.6758 0.2555 0.301 Uiso 1 1 calc GR . .
C127 C 0.4195(14) 0.0754(12) 0.4698(10) 0.099(10) Uani 1 1 d . . .
C128 C 0.7188(9) 0.1087(7) 0.3930(8) 0.104(3) Uiso 1 1 d D U .
C129 C 0.7857(7) 0.1478(7) 0.6316(7) 0.102(6) Uiso 1 1 d D U .
C130 C 0.9721(6) 0.3272(6) 0.4933(6) 0.039(4) Uani 1 1 d . . .
C131 C 0.5408(14) 0.2303(11) 0.2271(9) 0.100(11) Uani 1 1 d . . .
C132 C 0.8031(10) 0.4756(11) 0.2308(8) 0.082(8) Uani 1 1 d . . .
C133 C 0.4626(12) 0.2616(8) 0.7712(8) 0.074(8) Uani 1 1 d . . .
C134 C 0.7596(8) 0.3266(6) 0.7946(7) 0.055(5) Uani 1 1 d . . .
O29 O 0.9504(10) 0.5282(10) 0.7834(9) 0.140(10) Uani 1 1 d . . .
H29 H 0.9603 0.5102 0.8008 0.210 Uiso 1 1 calc GR . .
C121 C 1.049(2) 0.4810(17) 0.7053(14) 0.17(2) Uani 1 1 d . . .
H12F H 1.0351 0.4894 0.6783 0.260 Uiso 1 1 calc GR . .
H12G H 1.0617 0.4514 0.7041 0.260 Uiso 1 1 calc GR . .
H12H H 1.0774 0.5003 0.7132 0.260 Uiso 1 1 calc GR . .
C122 C 1.002(2) 0.4842(10) 0.7391(11) 0.140(17) Uani 1 1 d . . .
H12I H 0.9727 0.4666 0.7293 0.168 Uiso 1 1 calc R . .
H12J H 1.0153 0.4711 0.7649 0.168 Uiso 1 1 calc R . .
C123 C 0.9839(14) 0.5260(11) 0.7480(11) 0.106(10) Uani 1 1 d . . .
H12K H 0.9644 0.5369 0.7238 0.127 Uiso 1 1 calc R . .
H12L H 1.0141 0.5452 0.7526 0.127 Uiso 1 1 calc R . .
O30 O 0.8487(6) 0.6064(5) 0.5829(7) 0.079(5) Uani 1 1 d . . .
H30 H 0.8178 0.6137 0.5868 0.118 Uiso 1 1 calc GR . .
C124 C 0.9177(10) 0.7127(8) 0.6108(10) 0.082(8) Uani 1 1 d . . .
H12M H 0.9063 0.7286 0.5864 0.122 Uiso 1 1 calc GR . .
H12N H 0.9539 0.7035 0.6076 0.122 Uiso 1 1 calc GR . .
H12O H 0.9151 0.7314 0.6349 0.122 Uiso 1 1 calc GR . .
C125 C 0.8812(8) 0.6714(7) 0.6167(7) 0.055(5) Uani 1 1 d . . .
H12P H 0.8942 0.6542 0.6402 0.066 Uiso 1 1 calc R . .
H12Q H 0.8452 0.6808 0.6228 0.066 Uiso 1 1 calc R . .
C126 C 0.8808(8) 0.6445(8) 0.5790(9) 0.075(7) Uani 1 1 d . . .
H12R H 0.8676 0.6619 0.5558 0.090 Uiso 1 1 calc R . .
H12S H 0.9169 0.6357 0.5729 0.090 Uiso 1 1 calc R . .
O32 O 0.5286(15) -0.0281(9) 0.3487(10) 0.203(15) Uani 1 1 d D U .
N2 N 0.5759(10) 0.0066(6) 0.3972(7) 0.135(8) Uani 1 1 d D U .
C115 C 0.5812(15) 0.0193(10) 0.4437(8) 0.116(11) Uani 1 1 d D U .
H11O H 0.5839 -0.0069 0.4604 0.174 Uiso 1 1 calc GR . .
H11P H 0.5505 0.0357 0.4519 0.174 Uiso 1 1 calc GR . .
H11Q H 0.6125 0.0368 0.4478 0.174 Uiso 1 1 calc GR . .
C116 C 0.6176(17) 0.0213(15) 0.3650(12) 0.19(2) Uani 1 1 d D U .
H11R H 0.6342 0.0479 0.3743 0.291 Uiso 1 1 calc GR . .
H11S H 0.6005 0.0261 0.3384 0.291 Uiso 1 1 calc GR . .
H11T H 0.6441 -0.0012 0.3622 0.291 Uiso 1 1 calc GR . .
C117 C 0.5263(12) -0.0211(8) 0.3871(10) 0.136(8) Uani 1 1 d D U .
H117 H 0.5004 -0.0306 0.4055 0.163 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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
Ag1A Ag1 Ag14 122.1(10) . 3_666
Ag1A Ag1 S10 51.9(9) . .
Ag1A Ag1 S11 150.3(9) . .
Ag1A Ag1 O12 81.0(11) . .
Ag1A Ag1 O46 66.0(10) . .
S10 Ag1 Ag14 109.39(12) . 3_666
S10 Ag1 S11 154.71(16) . .
S10 Ag1 O12 91.9(3) . .
S11 Ag1 Ag14 53.00(10) . 3_666
O12 Ag1 Ag14 155.1(3) . 3_666
O12 Ag1 S11 102.6(3) . .
O46 Ag1 Ag14 97.6(2) . 3_666
O46 Ag1 S10 117.7(3) . .
O46 Ag1 S11 85.0(2) . .
O46 Ag1 O12 83.0(4) . .
Ag1 Ag1A Ag2 162.9(12) . .
Ag1 Ag1A Mo1 102.0(11) . .
Ag1 Ag1A S10 106.8(12) . .
Ag1 Ag1A O12 77.3(11) . .
Ag1 Ag1A O46 91.5(11) . .
Ag2 Ag1A Mo1 94.8(5) . .
S10 Ag1A Ag2 58.1(4) . .
S10 Ag1A Mo1 133.4(7) . .
S10 Ag1A O12 102.6(7) . .
S10 Ag1A O46 160.8(10) . .
O12 Ag1A Ag2 97.3(7) . .
O12 Ag1A Mo1 119.2(7) . .
O46 Ag1A Ag2 104.5(7) . .
O46 Ag1A Mo1 32.7(3) . .
O46 Ag1A O12 86.8(7) . .
Ag1A Ag2 Ag3 88.0(3) . .
Ag1A Ag2 Ag40 88.0(3) . .
Ag3 Ag2 Ag40 151.63(6) . .
S8 Ag2 Ag1A 141.1(4) . .
S8 Ag2 Ag3 128.54(11) . .
S8 Ag2 Ag40 53.79(10) . .
S8 Ag2 O37 89.8(2) . .
S10 Ag2 Ag1A 46.2(3) . .
S10 Ag2 Ag3 50.09(11) . .
S10 Ag2 Ag40 134.07(12) . .
S10 Ag2 S8 168.70(15) . .
S10 Ag2 O37 101.4(3) . .
O37 Ag2 Ag1A 66.0(4) . .
O37 Ag2 Ag3 103.4(2) . .
O37 Ag2 Ag40 49.8(2) . .
Ag2 Ag3 Ag31 83.56(5) . .
Ag4 Ag3 Ag2 92.96(5) . .
Ag4 Ag3 Ag31 87.60(5) . .
S10 Ag3 Ag2 49.14(12) . .
S10 Ag3 Ag4 83.79(12) . .
S10 Ag3 Ag31 131.08(13) . .
S10 Ag3 S14 136.19(16) . .
S10 Ag3 O34 112.7(3) . .
S14 Ag3 Ag2 115.88(11) . .
S14 Ag3 Ag4 53.72(10) . .
S14 Ag3 Ag31 47.99(10) . .
O34 Ag3 Ag2 142.9(3) . .
O34 Ag3 Ag4 119.3(3) . .
O34 Ag3 Ag31 113.4(3) . .
O34 Ag3 S14 98.8(3) . .
Ag3 Ag4 Ag5 136.51(6) . .
Ag3 Ag4 Ag6 133.11(6) . .
Ag3 Ag4 Ag39 156.51(6) . 3_666
Ag5 Ag4 Ag6 72.96(5) . .
Ag5 Ag4 Ag39 66.01(4) . 3_666
Ag6 Ag4 Ag39 49.53(3) . 3_666
S14 Ag4 Ag3 52.69(10) . .
S14 Ag4 Ag5 109.10(11) . .
S14 Ag4 Ag6 86.69(10) . .
S14 Ag4 Ag39 136.09(11) . 3_666
S22 Ag4 Ag3 111.36(12) . .
S22 Ag4 Ag5 50.15(11) . .
S22 Ag4 Ag6 114.56(12) . .
S22 Ag4 Ag39 76.82(11) . 3_666
S22 Ag4 S14 135.88(15) . .
O35 Ag4 Ag3 95.3(2) . .
O35 Ag4 Ag5 121.0(3) . .
O35 Ag4 Ag6 48.4(2) . .
O35 Ag4 Ag39 70.6(2) . 3_666
O35 Ag4 S14 77.5(2) . .
O35 Ag4 S22 145.7(3) . .
Ag37 Ag5 Ag4 100.26(6) 3_666 .
S22 Ag5 Ag4 50.03(11) . .
S22 Ag5 Ag37 120.84(12) . 3_666
S22 Ag5 S25 112.43(15) . 3_666
S25 Ag5 Ag4 158.90(11) 3_666 .
S25 Ag5 Ag37 99.56(11) 3_666 3_666
O25 Ag5 Ag4 114.3(3) . .
O25 Ag5 Ag37 55.1(3) . 3_666
O25 Ag5 S22 164.3(3) . .
O25 Ag5 S25 83.2(3) . 3_666
Ag4 Ag6 Ag8 77.60(4) . .
Ag7 Ag6 Ag4 145.99(5) . .
Ag7 Ag6 Ag8 135.27(5) . .
Ag7 Ag6 Ag37 56.25(4) . 3_666
Ag7 Ag6 Ag38 59.66(4) . .
Ag7 Ag6 Ag39 81.22(4) . 3_666
Ag37 Ag6 Ag4 95.36(5) 3_666 .
Ag37 Ag6 Ag8 136.23(5) 3_666 .
Ag38 Ag6 Ag4 109.02(5) . .
Ag38 Ag6 Ag8 130.93(5) . .
Ag38 Ag6 Ag37 92.44(4) . 3_666
Ag39 Ag6 Ag4 66.42(4) 3_666 .
Ag39 Ag6 Ag8 143.51(5) 3_666 .
Ag39 Ag6 Ag37 56.70(4) 3_666 3_666
Ag39 Ag6 Ag38 60.76(4) 3_666 .
O28 Ag6 Ag4 100.6(3) . .
O28 Ag6 Ag7 99.4(3) . .
O28 Ag6 Ag8 47.7(3) . .
O28 Ag6 Ag37 93.0(3) . 3_666
O28 Ag6 Ag38 149.2(3) . .
O28 Ag6 Ag39 143.5(3) . 3_666
O35 Ag6 Ag4 46.0(3) . .
O35 Ag6 Ag7 140.5(2) . .
O35 Ag6 Ag8 69.8(2) . .
O35 Ag6 Ag37 133.2(2) . 3_666
O35 Ag6 Ag38 80.8(2) . .
O35 Ag6 Ag39 80.6(2) . 3_666
O35 Ag6 O28 115.9(3) . .
O53 Ag6 Ag4 114.3(2) . .
O53 Ag6 Ag7 98.3(2) . .
O53 Ag6 Ag8 47.6(2) . .
O53 Ag6 Ag37 147.8(2) . 3_666
O53 Ag6 Ag38 89.5(2) . .
O53 Ag6 Ag39 146.1(2) . 3_666
O53 Ag6 O28 70.4(4) . .
O53 Ag6 O35 78.7(3) . .
Ag6 Ag7 Ag38 103.61(5) . 3_666
Ag6 Ag7 Ag38 63.23(4) . .
Ag6 Ag7 Ag39 126.36(5) . .
Ag37 Ag7 Ag6 65.47(4) 3_666 .
Ag37 Ag7 Ag38 100.30(5) 3_666 .
Ag37 Ag7 Ag38 62.64(4) 3_666 3_666
Ag37 Ag7 Ag39 122.23(5) 3_666 .
Ag38 Ag7 Ag38 75.58(4) . 3_666
Ag38 Ag7 Ag39 59.65(4) 3_666 .
Ag38 Ag7 Ag39 63.23(4) . .
O47 Ag7 Ag6 142.8(2) 3_666 .
O47 Ag7 Ag37 98.2(3) 3_666 3_666
O47 Ag7 Ag38 153.5(3) 3_666 .
O47 Ag7 Ag38 96.6(2) 3_666 3_666
O47 Ag7 Ag39 90.8(2) 3_666 .
O47 Ag7 O52 83.9(4) 3_666 .
O52 Ag7 Ag6 86.1(3) . .
O52 Ag7 Ag37 135.3(3) . 3_666
O52 Ag7 Ag38 161.9(3) . 3_666
O52 Ag7 Ag38 95.9(3) . .
O52 Ag7 Ag39 102.3(3) . .
Ag6 Ag8 Ag11 73.08(4) . .
Ag30 Ag8 Ag6 132.38(5) . .
Ag30 Ag8 Ag11 92.64(4) . .
Ag31 Ag8 Ag6 112.52(5) . .
Ag31 Ag8 Ag11 148.90(5) . .
Ag31 Ag8 Ag30 60.33(4) . .
S14 Ag8 Ag6 87.01(10) . .
S14 Ag8 Ag11 155.54(11) . .
S14 Ag8 Ag30 111.47(11) . .
S14 Ag8 Ag31 52.43(11) . .
S14 Ag8 S17 151.04(13) . .
S17 Ag8 Ag6 121.83(9) . .
S17 Ag8 Ag11 50.01(9) . .
S17 Ag8 Ag30 52.42(9) . .
S17 Ag8 Ag31 111.13(10) . .
O28 Ag8 Ag6 48.6(2) . .
O28 Ag8 Ag11 50.0(3) . .
O28 Ag8 Ag30 142.5(3) . .
O28 Ag8 Ag31 155.6(3) . .
O28 Ag8 S14 106.0(3) . .
O28 Ag8 S17 93.2(3) . .
O53 Ag8 Ag6 45.6(2) . .
O53 Ag8 Ag11 50.9(2) . .
O53 Ag8 Ag30 90.0(2) . .
O53 Ag8 Ag31 109.8(2) . .
O53 Ag8 S14 122.2(2) . .
O53 Ag8 S17 84.4(2) . .
O53 Ag8 O28 69.7(4) . .
Ag22 Ag9 Ag24 59.47(5) 3_666 3_666
Ag22 Ag9 Ag25 150.75(6) 3_666 3_666
Ag24 Ag9 Ag25 92.65(5) 3_666 3_666
S12 Ag9 Ag22 98.32(10) 3_666 3_666
S12 Ag9 Ag24 49.14(10) 3_666 3_666
S12 Ag9 Ag25 53.18(10) 3_666 3_666
S23 Ag9 Ag22 51.38(11) . 3_666
S23 Ag9 Ag24 110.48(11) . 3_666
S23 Ag9 Ag25 156.70(11) . 3_666
S23 Ag9 S12 143.01(15) . 3_666
O27 Ag9 Ag22 155.0(3) . 3_666
O27 Ag9 Ag24 143.4(3) . 3_666
O27 Ag9 Ag25 50.9(3) . 3_666
O27 Ag9 S12 97.6(3) . 3_666
O27 Ag9 S23 105.8(3) . .
Ag18 Ag10 Ag37 110.10(5) 3_666 3_666
Ag20 Ag10 Ag18 58.55(4) 3_666 3_666
Ag20 Ag10 Ag37 128.74(5) 3_666 3_666
S23 Ag10 Ag18 111.17(11) . 3_666
S23 Ag10 Ag20 53.73(10) . 3_666
S23 Ag10 Ag37 119.81(11) . 3_666
S23 Ag10 S25 148.03(15) . 3_666
S23 Ag10 O42 82.3(2) . 3_666
S25 Ag10 Ag18 51.48(10) 3_666 3_666
S25 Ag10 Ag20 107.60(11) 3_666 3_666
S25 Ag10 Ag37 92.15(11) 3_666 3_666
S25 Ag10 O42 126.9(2) 3_666 3_666
O25 Ag10 Ag18 132.0(3) . 3_666
O25 Ag10 Ag20 167.7(3) . 3_666
O25 Ag10 Ag37 46.0(3) . 3_666
O25 Ag10 S23 116.8(3) . .
O25 Ag10 S25 84.4(3) . 3_666
O25 Ag10 O42 80.3(4) . 3_666
O42 Ag10 Ag18 109.5(2) 3_666 3_666
O42 Ag10 Ag20 90.2(2) 3_666 3_666
O42 Ag10 Ag37 43.3(2) 3_666 3_666
Ag12 Ag11 Ag8 135.70(5) . .
Ag12 Ag11 Ag32 53.21(4) . .
Ag32 Ag11 Ag8 89.16(4) . .
S13 Ag11 Ag8 175.63(10) 3_666 .
S13 Ag11 Ag12 48.60(9) 3_666 .
S13 Ag11 Ag32 94.20(9) 3_666 .
S13 Ag11 S17 132.18(12) 3_666 .
S13 Ag11 O28 129.2(3) 3_666 .
S17 Ag11 Ag8 49.29(9) . .
S17 Ag11 Ag12 100.85(10) . .
S17 Ag11 Ag32 47.74(9) . .
O28 Ag11 Ag8 47.0(3) . .
O28 Ag11 Ag12 164.5(2) . .
O28 Ag11 Ag32 135.6(3) . .
O28 Ag11 S17 90.0(3) . .
Ag13 Ag12 Ag11 93.78(5) . .
Ag32 Ag12 Ag11 64.31(4) . .
Ag32 Ag12 Ag13 156.49(6) . .
S13 Ag12 Ag11 49.73(9) 3_666 .
S13 Ag12 Ag13 51.79(9) 3_666 .
S13 Ag12 Ag32 104.90(10) 3_666 .
S13 Ag12 S19 158.78(14) 3_666 .
S19 Ag12 Ag11 111.75(10) . .
S19 Ag12 Ag13 149.24(10) . .
S19 Ag12 Ag32 53.91(9) . .
Ag25 Ag13 Ag12 92.06(5) 3_666 .
Ag26 Ag13 Ag12 155.27(6) 3_666 .
Ag26 Ag13 Ag25 63.25(5) 3_666 3_666
S11 Ag13 Ag12 140.22(11) 3_666 .
S11 Ag13 Ag25 100.36(11) 3_666 3_666
S11 Ag13 Ag26 53.25(11) 3_666 3_666
S13 Ag13 Ag12 48.87(9) 3_666 .
S13 Ag13 Ag25 51.08(9) 3_666 3_666
S13 Ag13 Ag26 108.47(10) 3_666 3_666
S13 Ag13 S11 150.32(14) 3_666 3_666
O33 Ag13 Ag12 113.5(4) . .
O33 Ag13 Ag25 108.9(5) . 3_666
O33 Ag13 Ag26 76.2(4) . 3_666
O33 Ag13 S11 98.0(5) . 3_666
O33 Ag13 S13 99.3(5) . 3_666
O33 Ag13 O57 155.6(5) . .
O57 Ag13 Ag12 53.2(2) . .
O57 Ag13 Ag25 92.9(2) . 3_666
O57 Ag13 Ag26 125.0(2) . 3_666
O57 Ag13 S11 88.3(2) . 3_666
O57 Ag13 S13 85.8(2) . 3_666
Ag1 Ag14 Ag15 128.94(6) 3_666 .
S11 Ag14 Ag1 58.06(11) 3_666 3_666
S11 Ag14 Ag15 74.07(11) 3_666 .
S22 Ag14 Ag1 105.16(12) 3_666 3_666
S22 Ag14 Ag15 114.55(12) 3_666 .
S22 Ag14 S11 157.58(15) 3_666 3_666
O50 Ag14 Ag1 130.6(3) . 3_666
O50 Ag14 Ag15 78.7(2) . .
O50 Ag14 S11 108.8(3) . 3_666
O50 Ag14 S22 93.4(3) . 3_666
Ag17 Ag15 Ag14 115.18(5) . .
S21 Ag15 Ag14 82.10(12) . .
S21 Ag15 Ag17 51.95(12) . .
S21 Ag15 O23 127.7(6) . .
O23 Ag15 Ag14 117.5(4) . .
O23 Ag15 Ag17 126.4(5) . .
O57 Ag15 Ag14 83.7(2) . .
O57 Ag15 Ag17 107.9(3) . .
O57 Ag15 S21 145.1(3) . .
O57 Ag15 O23 87.1(6) . .
Ag17 Ag16 Ag18 86.78(5) . .
S21 Ag16 Ag17 53.40(11) . .
S21 Ag16 Ag18 140.14(12) . .
S25 Ag16 Ag17 131.90(12) . .
S25 Ag16 Ag18 47.59(11) . .
S25 Ag16 S21 167.53(18) . .
Ag16 Ag17 Ag15 92.48(6) . .
Ag16 Ag17 Ag33 137.98(7) . .
Ag33 Ag17 Ag15 78.82(5) . .
S4 Ag17 Ag15 131.86(11) . .
S4 Ag17 Ag16 130.71(11) . .
S4 Ag17 Ag33 55.48(10) . .
S21 Ag17 Ag15 50.81(11) . .
S21 Ag17 Ag16 53.02(11) . .
S21 Ag17 Ag33 129.34(12) . .
S21 Ag17 S4 170.55(16) . .
Ag10 Ag18 Ag16 94.75(5) 3_666 .
Ag10 Ag18 Ag19 152.84(6) 3_666 .
Ag19 Ag18 Ag16 101.51(5) . .
Ag20 Ag18 Ag10 60.24(4) . 3_666
Ag20 Ag18 Ag16 154.78(6) . .
Ag20 Ag18 Ag19 100.64(5) . .
S24 Ag18 Ag10 113.88(11) . 3_666
S24 Ag18 Ag16 151.30(11) . .
S24 Ag18 Ag19 51.47(10) . .
S24 Ag18 Ag20 53.65(10) . .
S25 Ag18 Ag10 53.11(11) . 3_666
S25 Ag18 Ag16 47.06(11) . .
S25 Ag18 Ag19 148.38(12) . .
S25 Ag18 Ag20 110.77(12) . .
S25 Ag18 S24 157.53(15) . .
O55 Ag18 Ag10 102.8(3) . 3_666
O55 Ag18 Ag16 72.9(2) . .
O55 Ag18 Ag19 62.4(2) . .
O55 Ag18 Ag20 107.4(3) . .
O55 Ag18 S24 97.5(3) . .
O55 Ag18 S25 103.2(3) . .
Ag18 Ag19 Ag35 113.83(6) . .
S4 Ag19 Ag18 106.73(11) . .
S4 Ag19 Ag35 48.58(11) . .
S4 Ag19 S24 150.44(15) . .
S4 Ag19 O19 96.0(4) . .
S24 Ag19 Ag18 50.19(10) . .
S24 Ag19 Ag35 117.82(11) . .
S24 Ag19 O19 102.1(4) . .
O17 Ag19 Ag18 144.2(4) . .
O17 Ag19 Ag35 58.3(4) . .
O17 Ag19 S4 92.6(3) . .
O17 Ag19 S24 99.7(4) . .
O17 Ag19 O19 116.7(6) . .
O19 Ag19 Ag18 91.5(3) . .
O19 Ag19 Ag35 140.1(3) . .
Ag10 Ag20 Ag21 146.59(6) 3_666 .
Ag10 Ag20 Ag22 97.26(5) 3_666 .
Ag18 Ag20 Ag10 61.21(4) . 3_666
Ag18 Ag20 Ag21 94.62(5) . .
Ag18 Ag20 Ag22 157.03(6) . .
Ag22 Ag20 Ag21 101.20(5) . .
S23 Ag20 Ag10 52.76(10) 3_666 3_666
S23 Ag20 Ag18 112.83(11) 3_666 .
S23 Ag20 Ag21 149.74(11) 3_666 .
S23 Ag20 Ag22 48.87(10) 3_666 .
S24 Ag20 Ag10 114.74(11) . 3_666
S24 Ag20 Ag18 53.55(11) . .
S24 Ag20 Ag21 47.68(10) . .
S24 Ag20 Ag22 147.26(12) . .
S24 Ag20 S23 162.41(15) . 3_666
O43 Ag20 Ag10 84.0(2) . 3_666
O43 Ag20 Ag18 103.3(2) . .
O43 Ag20 Ag21 79.4(2) . .
O43 Ag20 Ag22 64.0(2) . .
O43 Ag20 S23 82.0(2) . 3_666
O43 Ag20 S24 110.7(2) . .
Ag23 Ag21 Ag20 70.69(4) . .
S2 Ag21 Ag20 121.37(11) . .
S2 Ag21 Ag23 52.39(10) . .
S2 Ag21 S24 151.97(15) . .
S2 Ag21 O15 108.4(4) . .
S2 Ag21 O16 99.3(4) . .
S24 Ag21 Ag20 47.63(10) . .
S24 Ag21 Ag23 115.95(11) . .
S24 Ag21 O15 96.7(4) . .
S24 Ag21 O16 93.9(4) . .
O15 Ag21 Ag20 84.3(3) . .
O15 Ag21 Ag23 92.2(4) . .
O15 Ag21 O16 87.8(4) . .
O16 Ag21 Ag20 139.0(4) . .
O16 Ag21 Ag23 150.0(4) . .
Ag9 Ag22 Ag20 88.91(5) 3_666 .
Ag24 Ag22 Ag9 60.54(5) . 3_666
Ag24 Ag22 Ag20 129.73(6) . .
S7 Ag22 Ag9 104.36(11) . 3_666
S7 Ag22 Ag20 112.57(11) . .
S7 Ag22 Ag24 50.08(11) . .
S7 Ag22 S23 142.04(14) . 3_666
S23 Ag22 Ag9 50.99(10) 3_666 3_666
S23 Ag22 Ag20 49.05(10) 3_666 .
S23 Ag22 Ag24 111.15(11) 3_666 .
O31 Ag22 Ag9 110.5(3) . 3_666
O31 Ag22 Ag20 118.2(4) . .
O31 Ag22 Ag24 110.0(4) . .
O31 Ag22 S7 117.4(4) . .
O31 Ag22 S23 99.6(4) . 3_666
Ag21 Ag23 Ag40 158.69(6) . .
Ag36 Ag23 Ag21 102.18(5) . .
Ag36 Ag23 Ag40 61.19(4) . .
S2 Ag23 Ag21 52.47(11) . .
S2 Ag23 Ag36 54.73(11) . .
S2 Ag23 Ag40 115.32(11) . .
S2 Ag23 S7 145.14(15) . .
S7 Ag23 Ag21 146.51(12) . .
S7 Ag23 Ag36 109.31(12) . .
S7 Ag23 Ag40 54.21(11) . .
O43 Ag23 Ag21 87.6(2) . .
O43 Ag23 Ag36 110.3(2) . .
O43 Ag23 Ag40 86.4(2) . .
O43 Ag23 S2 122.1(3) . .
O43 Ag23 S7 91.9(3) . .
Ag9 Ag24 Ag40 111.27(5) 3_666 .
Ag22 Ag24 Ag9 59.99(5) . 3_666
Ag22 Ag24 Ag40 93.70(5) . .
S7 Ag24 Ag9 104.37(13) . 3_666
S7 Ag24 Ag22 50.66(12) . .
S7 Ag24 Ag40 53.81(10) . .
S12 Ag24 Ag9 51.69(11) . 3_666
S12 Ag24 Ag22 100.82(12) . .
S12 Ag24 Ag40 142.66(11) . .
S12 Ag24 S7 151.47(17) . .
Ag13 Ag25 Ag9 144.84(5) 3_666 3_666
Ag13 Ag25 Ag26 54.44(4) 3_666 .
Ag26 Ag25 Ag9 92.27(5) . 3_666
S12 Ag25 Ag9 50.17(10) . 3_666
S12 Ag25 Ag13 95.11(10) . 3_666
S12 Ag25 Ag26 49.31(10) . .
S13 Ag25 Ag9 140.72(10) . 3_666
S13 Ag25 Ag13 53.25(9) . 3_666
S13 Ag25 Ag26 102.40(10) . .
S13 Ag25 S12 116.86(13) . .
S13 Ag25 O27 106.0(3) . 3_666
O27 Ag25 Ag9 48.7(3) 3_666 3_666
O27 Ag25 Ag13 159.1(2) 3_666 3_666
O27 Ag25 Ag26 140.5(3) 3_666 .
O27 Ag25 S12 92.9(3) 3_666 .
O47 Ag25 Ag9 70.1(2) . 3_666
O47 Ag25 Ag13 109.1(3) . 3_666
O47 Ag25 Ag26 79.2(2) . .
O47 Ag25 S12 88.7(3) . .
O47 Ag25 S13 148.1(3) . .
O47 Ag25 O27 90.4(4) . 3_666
Ag13 Ag26 Ag25 62.30(5) 3_666 .
S11 Ag26 Ag13 58.94(11) . 3_666
S11 Ag26 Ag25 103.67(11) . .
S12 Ag26 Ag13 106.29(11) . 3_666
S12 Ag26 Ag25 54.75(10) . .
S12 Ag26 S11 158.28(15) . .
S12 Ag26 O46 89.1(3) . .
O46 Ag26 Ag13 128.2(2) . 3_666
O46 Ag26 Ag25 91.8(2) . .
O46 Ag26 S11 89.3(3) . .
S2 Ag27 Ag35 117.73(11) . .
S2 Ag27 O18 96.8(4) . .
S20 Ag27 Ag35 48.73(11) . .
S20 Ag27 S2 156.47(15) . .
S20 Ag27 O18 102.7(4) . .
O1 Ag27 Ag35 148.7(5) . .
O1 Ag27 S2 93.6(5) . .
O1 Ag27 S20 101.7(5) . .
O1 Ag27 O18 82.7(4) . .
O18 Ag27 Ag35 93.2(3) . .
Ag36 Ag28 Ag31 115.05(5) . .
S8 Ag28 Ag31 108.07(11) . .
S8 Ag28 Ag36 49.06(10) . .
S8 Ag28 S16 147.15(13) . .
S8 Ag28 O1A 115.8(7) . .
S8 Ag28 O7 111.7(3) . .
S16 Ag28 Ag31 48.03(10) . .
S16 Ag28 Ag36 114.30(11) . .
S16 Ag28 O1A 91.1(7) . .
O1A Ag28 Ag31 136.1(7) . .
O1A Ag28 Ag36 94.3(6) . .
O7 Ag28 Ag31 88.8(3) . .
O7 Ag28 Ag36 152.1(3) . .
O7 Ag28 S16 92.2(3) . .
O7 Ag28 O1A 75.6(7) . .
Ag30 Ag29 Ag34 73.62(4) . .
S16 Ag29 Ag30 50.05(10) . .
S16 Ag29 Ag34 123.67(11) . .
S16 Ag29 S20 172.29(15) . .
S16 Ag29 O40 103.1(3) . .
S20 Ag29 Ag30 122.25(11) . .
S20 Ag29 Ag34 48.64(11) . .
S20 Ag29 O40 77.5(3) . .
O40 Ag29 Ag30 99.0(2) . .
O40 Ag29 Ag34 83.1(2) . .
Ag8 Ag30 Ag29 134.00(5) . .
Ag8 Ag30 Ag31 59.61(4) . .
Ag31 Ag30 Ag29 90.84(5) . .
S16 Ag30 Ag8 111.91(10) . .
S16 Ag30 Ag29 48.61(10) . .
S16 Ag30 Ag31 52.46(10) . .
S16 Ag30 S17 163.33(14) . .
S16 Ag30 O60 106.5(2) . .
S17 Ag30 Ag8 54.93(9) . .
S17 Ag30 Ag29 147.32(10) . .
S17 Ag30 Ag31 112.86(10) . .
S17 Ag30 O60 83.8(2) . .
O60 Ag30 Ag8 84.9(2) . .
O60 Ag30 Ag29 68.2(2) . .
O60 Ag30 Ag31 104.4(2) . .
Ag3 Ag31 Ag28 98.54(5) . .
Ag8 Ag31 Ag3 102.90(5) . .
Ag8 Ag31 Ag28 147.97(6) . .
Ag8 Ag31 Ag30 60.06(4) . .
Ag30 Ag31 Ag3 162.52(6) . .
Ag30 Ag31 Ag28 98.57(5) . .
S14 Ag31 Ag3 50.41(11) . .
S14 Ag31 Ag8 53.38(11) . .
S14 Ag31 Ag28 146.67(11) . .
S14 Ag31 Ag30 112.12(11) . .
S14 Ag31 S16 163.76(14) . .
S14 Ag31 O36 102.8(3) . .
S16 Ag31 Ag3 144.26(11) . .
S16 Ag31 Ag8 112.84(10) . .
S16 Ag31 Ag28 49.55(9) . .
S16 Ag31 Ag30 52.94(10) . .
S16 Ag31 O36 87.5(3) . .
O36 Ag31 Ag3 86.2(2) . .
O36 Ag31 Ag8 100.3(2) . .
O36 Ag31 Ag28 57.5(2) . .
O36 Ag31 Ag30 100.1(2) . .
Ag12 Ag32 Ag11 62.48(4) . .
Ag12 Ag32 Ag34 98.44(5) . .
Ag34 Ag32 Ag11 120.78(4) . .
S17 Ag32 Ag11 51.19(9) . .
S17 Ag32 Ag12 113.53(10) . .
S17 Ag32 Ag34 116.88(10) . .
S17 Ag32 S19 153.50(12) . .
S17 Ag32 O5 106.2(3) . .
S19 Ag32 Ag11 109.77(9) . .
S19 Ag32 Ag12 53.53(9) . .
S19 Ag32 Ag34 52.45(9) . .
S19 Ag32 O5 97.3(3) . .
O5 Ag32 Ag11 150.4(3) . .
O5 Ag32 Ag12 132.7(3) . .
O5 Ag32 Ag34 85.0(3) . .
Ag17 Ag33 Ag34 153.63(6) . .
Ag17 Ag33 Ag35 97.17(5) . .
Ag35 Ag33 Ag34 57.51(4) . .
S4 Ag33 Ag17 50.90(10) . .
S4 Ag33 Ag34 103.02(11) . .
S4 Ag33 Ag35 51.67(10) . .
S19 Ag33 Ag17 145.57(10) . .
S19 Ag33 Ag34 51.32(9) . .
S19 Ag33 Ag35 105.87(10) . .
S19 Ag33 S4 130.61(13) . .
S19 Ag33 O58 73.6(2) . .
O58 Ag33 Ag17 121.2(2) . .
O58 Ag33 Ag34 78.9(2) . .
O58 Ag33 Ag35 111.4(2) . .
O58 Ag33 S4 150.7(2) . .
O59 Ag33 Ag17 57.2(2) . .
O59 Ag33 Ag34 132.7(2) . .
O59 Ag33 Ag35 107.3(2) . .
O59 Ag33 S4 94.9(2) . .
O59 Ag33 S19 134.2(2) . .
O59 Ag33 O58 65.5(3) . .
Ag32 Ag34 Ag29 108.65(5) . .
Ag32 Ag34 Ag33 90.82(4) . .
Ag33 Ag34 Ag29 134.56(5) . .
Ag35 Ag34 Ag29 87.30(5) . .
Ag35 Ag34 Ag32 147.37(5) . .
Ag35 Ag34 Ag33 59.30(4) . .
S19 Ag34 Ag29 159.34(10) . .
S19 Ag34 Ag32 51.20(9) . .
S19 Ag34 Ag33 51.90(8) . .
S19 Ag34 Ag35 108.13(10) . .
S20 Ag34 Ag29 47.24(11) . .
S20 Ag34 Ag32 154.51(12) . .
S20 Ag34 Ag33 112.15(11) . .
S20 Ag34 Ag35 52.90(11) . .
S20 Ag34 S19 153.40(15) . .
O60 Ag34 Ag29 66.2(2) . .
O60 Ag34 Ag32 64.8(2) . .
O60 Ag34 Ag33 87.8(2) . .
O60 Ag34 Ag35 98.6(2) . .
O60 Ag34 S19 97.2(2) . .
O60 Ag34 S20 103.7(2) . .
Ag27 Ag35 Ag19 99.76(6) . .
Ag33 Ag35 Ag19 98.99(5) . .
Ag33 Ag35 Ag27 156.91(6) . .
Ag34 Ag35 Ag19 160.51(7) . .
Ag34 Ag35 Ag27 99.48(6) . .
Ag34 Ag35 Ag33 63.19(4) . .
S4 Ag35 Ag19 49.54(10) . .
S4 Ag35 Ag27 147.34(11) . .
S4 Ag35 Ag33 55.01(10) . .
S4 Ag35 Ag34 111.00(11) . .
S20 Ag35 Ag19 142.21(12) . .
S20 Ag35 Ag27 48.78(11) . .
S20 Ag35 Ag33 117.26(12) . .
S20 Ag35 Ag34 54.14(11) . .
S20 Ag35 S4 149.14(14) . .
Ag23 Ag36 Ag28 163.11(6) . .
Ag23 Ag36 Ag40 62.48(4) . .
Ag40 Ag36 Ag28 100.71(5) . .
S2 Ag36 Ag23 53.08(10) . .
S2 Ag36 Ag28 143.03(11) . .
S2 Ag36 Ag40 114.96(11) . .
S8 Ag36 Ag23 114.68(10) . .
S8 Ag36 Ag28 49.08(9) . .
S8 Ag36 Ag40 55.84(9) . .
S8 Ag36 S2 151.71(14) . .
Ag5 Ag37 Ag6 81.42(5) 3_666 3_666
Ag5 Ag37 Ag10 69.29(5) 3_666 3_666
Ag5 Ag37 Ag38 134.80(5) 3_666 .
Ag6 Ag37 Ag10 129.01(5) 3_666 3_666
Ag7 Ag37 Ag5 139.57(6) 3_666 3_666
Ag7 Ag37 Ag6 58.29(4) 3_666 3_666
Ag7 Ag37 Ag10 133.01(5) 3_666 3_666
Ag7 Ag37 Ag38 61.89(4) 3_666 .
Ag7 Ag37 Ag39 83.37(5) 3_666 .
Ag38 Ag37 Ag6 98.51(5) . 3_666
Ag38 Ag37 Ag10 131.81(5) . 3_666
Ag39 Ag37 Ag5 77.77(5) . 3_666
Ag39 Ag37 Ag6 58.52(4) . 3_666
Ag39 Ag37 Ag10 143.06(6) . 3_666
Ag39 Ag37 Ag38 64.81(4) . .
O25 Ag37 Ag5 49.7(3) 3_666 3_666
O25 Ag37 Ag6 82.4(3) 3_666 3_666
O25 Ag37 Ag7 115.4(3) 3_666 3_666
O25 Ag37 Ag10 46.8(3) 3_666 3_666
O25 Ag37 Ag38 175.4(3) 3_666 .
O25 Ag37 Ag39 119.1(3) 3_666 .
O42 Ag37 Ag5 117.4(3) . 3_666
O42 Ag37 Ag6 140.5(2) . 3_666
O42 Ag37 Ag7 94.7(3) . 3_666
O42 Ag37 Ag10 48.4(2) . 3_666
O42 Ag37 Ag38 91.3(2) . .
O42 Ag37 Ag39 153.9(2) . .
O42 Ag37 O25 85.3(3) . 3_666
O42 Ag37 O48 86.0(3) . .
O48 Ag37 Ag5 65.6(2) . 3_666
O48 Ag37 Ag6 133.0(2) . 3_666
O48 Ag37 Ag7 145.9(2) . 3_666
O48 Ag37 Ag10 70.1(2) . 3_666
O48 Ag37 Ag38 84.0(2) . .
O48 Ag37 Ag39 81.5(2) . .
O48 Ag37 O25 98.7(4) . 3_666
Ag6 Ag38 Ag39 116.94(5) . .
Ag7 Ag38 Ag6 117.53(5) 3_666 .
Ag7 Ag38 Ag6 57.11(4) . .
Ag7 Ag38 Ag7 104.42(4) . 3_666
Ag7 Ag38 Ag37 55.47(4) 3_666 .
Ag7 Ag38 Ag37 114.41(5) . .
Ag7 Ag38 Ag39 59.90(4) . .
Ag7 Ag38 Ag39 75.17(4) 3_666 .
Ag7 Ag38 Ag39 78.02(4) . 3_666
Ag7 Ag38 Ag39 60.90(4) 3_666 3_666
Ag37 Ag38 Ag6 168.98(5) . .
Ag37 Ag38 Ag39 54.70(4) . .
Ag39 Ag38 Ag6 57.03(4) 3_666 .
Ag39 Ag38 Ag37 116.31(4) 3_666 .
Ag39 Ag38 Ag39 107.34(4) 3_666 .
O38 Ag38 Ag6 98.6(2) . .
O38 Ag38 Ag7 83.2(2) . 3_666
O38 Ag38 Ag7 155.5(2) . .
O38 Ag38 Ag37 89.2(2) . .
O38 Ag38 Ag39 143.9(2) . .
O38 Ag38 Ag39 85.9(2) . 3_666
O51 Ag38 Ag6 88.6(2) . .
O51 Ag38 Ag7 153.0(2) . 3_666
O51 Ag38 Ag7 83.6(2) . .
O51 Ag38 Ag37 97.7(2) . .
O51 Ag38 Ag39 87.5(2) . .
O51 Ag38 Ag39 145.6(2) . 3_666
O51 Ag38 O38 100.2(3) . .
Ag6 Ag39 Ag4 64.04(4) 3_666 3_666
Ag6 Ag39 Ag7 121.23(5) 3_666 .
Ag6 Ag39 Ag38 62.21(4) 3_666 3_666
Ag6 Ag39 Ag38 99.66(4) 3_666 .
Ag7 Ag39 Ag4 143.10(5) . 3_666
Ag7 Ag39 Ag38 56.87(4) . .
Ag37 Ag39 Ag4 98.38(5) . 3_666
Ag37 Ag39 Ag6 64.77(4) . 3_666
Ag37 Ag39 Ag7 117.16(5) . .
Ag37 Ag39 Ag38 60.49(4) . .
Ag37 Ag39 Ag38 98.18(5) . 3_666
Ag38 Ag39 Ag4 158.30(5) . 3_666
Ag38 Ag39 Ag4 108.32(4) 3_666 3_666
Ag38 Ag39 Ag7 59.45(4) 3_666 .
Ag38 Ag39 Ag38 72.66(4) 3_666 .
O45 Ag39 Ag4 59.0(3) 3_666 3_666
O45 Ag39 Ag6 104.9(2) 3_666 3_666
O45 Ag39 Ag7 86.0(3) 3_666 .
O45 Ag39 Ag37 156.8(3) 3_666 .
O45 Ag39 Ag38 94.3(2) 3_666 3_666
O45 Ag39 Ag38 142.5(3) 3_666 .
O50 Ag39 Ag4 105.2(2) . 3_666
O50 Ag39 Ag6 164.3(3) . 3_666
O50 Ag39 Ag7 74.4(3) . .
O50 Ag39 Ag37 107.9(3) . .
O50 Ag39 Ag38 87.4(2) . .
O50 Ag39 Ag38 133.5(3) . 3_666
O50 Ag39 O45 76.4(3) . 3_666
Ag23 Ag40 Ag2 148.89(5) . .
Ag23 Ag40 Ag24 90.63(5) . .
Ag24 Ag40 Ag2 120.38(6) . .
Ag36 Ag40 Ag2 92.67(4) . .
Ag36 Ag40 Ag23 56.33(4) . .
Ag36 Ag40 Ag24 146.95(6) . .
S7 Ag40 Ag2 155.21(11) . .
S7 Ag40 Ag23 50.09(10) . .
S7 Ag40 Ag24 48.68(10) . .
S7 Ag40 Ag36 101.21(10) . .
S7 Ag40 S8 130.28(13) . .
S8 Ag40 Ag2 48.58(10) . .
S8 Ag40 Ag23 103.44(10) . .
S8 Ag40 Ag24 156.78(10) . .
S8 Ag40 Ag36 50.03(9) . .
O37 Ag40 Ag2 51.1(2) . .
O37 Ag40 Ag23 126.1(2) . .
O37 Ag40 Ag24 100.0(2) . .
O37 Ag40 Ag36 100.9(2) . .
O37 Ag40 S7 142.7(2) . .
O37 Ag40 S8 86.7(2) . .
O37 Mo1 Ag1A 61.9(4) . .
O37 Mo1 O44 76.6(4) . .
O38 Mo1 Ag1A 130.9(4) . .
O38 Mo1 O37 73.0(3) . .
O38 Mo1 O44 72.3(3) . .
O44 Mo1 Ag1A 112.2(4) . .
O45 Mo1 Ag1A 68.2(5) . .
O45 Mo1 O37 90.8(4) . .
O45 Mo1 O38 95.6(4) . .
O45 Mo1 O44 164.5(4) . .
O46 Mo1 Ag1A 43.7(5) . .
O46 Mo1 O37 84.0(4) . .
O46 Mo1 O38 149.7(4) . .
O46 Mo1 O44 83.5(4) . .
O46 Mo1 O45 104.4(5) . .
O46 Mo1 O47 103.3(4) . .
O47 Mo1 Ag1A 133.4(5) . .
O47 Mo1 O37 163.0(4) . .
O47 Mo1 O38 94.4(4) . .
O47 Mo1 O44 88.8(4) . .
O47 Mo1 O45 101.9(5) . .
O35 Mo2 O37 104.4(4) . .
O35 Mo2 O38 91.3(4) . .
O35 Mo2 O39 95.6(4) . .
O35 Mo2 O41 160.4(4) . .
O36 Mo2 O35 103.3(5) . .
O36 Mo2 O37 97.7(4) . .
O36 Mo2 O38 165.1(4) . .
O36 Mo2 O39 96.9(4) . .
O36 Mo2 O41 93.3(4) . .
O37 Mo2 O38 75.7(4) . .
O37 Mo2 O39 151.7(4) . .
O37 Mo2 O41 83.3(4) . .
O38 Mo2 O41 72.9(3) . .
O39 Mo2 O38 84.2(4) . .
O39 Mo2 O41 71.7(3) . .
O26 Mo3 O25 108.0(6) . .
O26 Mo3 O27 110.8(6) . .
O26 Mo3 O28 107.9(5) . .
O27 Mo3 O25 109.1(5) . .
O27 Mo3 O28 110.3(5) . .
O28 Mo3 O25 110.8(5) . .
O39 Mo4 O51 80.4(4) . .
O39 Mo4 O56 73.3(4) . .
O53 Mo4 O39 91.7(4) . .
O53 Mo4 O51 91.9(4) . .
O53 Mo4 O56 161.6(4) . .
O53 Mo4 O58 102.3(5) . .
O53 Mo4 O60 103.6(4) . .
O56 Mo4 O51 75.5(3) . .
O58 Mo4 O39 153.8(4) . .
O58 Mo4 O51 77.2(4) . .
O58 Mo4 O56 88.0(4) . .
O60 Mo4 O39 98.8(4) . .
O60 Mo4 O51 164.6(4) . .
O60 Mo4 O56 89.5(4) . .
O60 Mo4 O58 99.2(4) . .
O48 Mo5 O49 96.2(4) . .
O48 Mo5 O51 95.9(4) . .
O48 Mo5 O56 165.0(4) . .
O48 Mo5 O59 103.2(4) . .
O49 Mo5 O51 83.9(4) . .
O49 Mo5 O56 72.6(3) . .
O51 Mo5 O56 73.5(3) . .
O55 Mo5 O48 103.2(4) . .
O55 Mo5 O49 97.5(5) . .
O55 Mo5 O51 160.6(4) . .
O55 Mo5 O56 88.4(4) . .
O55 Mo5 O59 96.1(5) . .
O59 Mo5 O49 153.1(4) . .
O59 Mo5 O51 75.8(4) . .
O59 Mo5 O56 84.7(4) . .
O39 Mo6 O49 76.0(3) . .
O40 Mo6 O39 90.6(4) . .
O40 Mo6 O41 97.0(4) . .
O40 Mo6 O49 165.9(4) . .
O40 Mo6 O56 104.5(4) . .
O41 Mo6 O39 74.9(4) . .
O41 Mo6 O49 75.3(4) . .
O41 Mo6 O56 142.2(4) . .
O54 Mo6 O39 165.7(4) . .
O54 Mo6 O40 103.3(5) . .
O54 Mo6 O41 106.2(4) . .
O54 Mo6 O49 90.4(4) . .
O54 Mo6 O56 98.8(5) . .
O56 Mo6 O39 74.2(4) . .
O56 Mo6 O49 76.6(4) . .
O38 Mo7 O41 75.6(3) . .
O42 Mo7 O38 96.2(4) . .
O42 Mo7 O41 164.9(4) . .
O42 Mo7 O43 102.5(5) . .
O42 Mo7 O44 102.3(4) . .
O42 Mo7 O49 92.8(4) . .
O43 Mo7 O38 161.3(4) . .
O43 Mo7 O41 86.0(4) . .
O43 Mo7 O44 98.5(5) . .
O43 Mo7 O49 95.8(4) . .
O44 Mo7 O38 77.9(4) . .
O44 Mo7 O41 88.6(4) . .
O44 Mo7 O49 156.4(4) . .
O49 Mo7 O38 82.6(4) . .
O49 Mo7 O41 73.8(3) . .
O50 Mo8 O51 94.8(4) . .
O50 Mo8 O52 102.8(5) . .
O50 Mo8 O57 104.4(5) . .
O50 Mo8 O58 165.2(4) . .
O50 Mo8 O59 91.5(4) . .
O51 Mo8 O58 73.8(3) . .
O51 Mo8 O59 72.7(4) . .
O52 Mo8 O51 94.0(4) . .
O52 Mo8 O57 102.2(5) . .
O52 Mo8 O58 87.5(4) . .
O52 Mo8 O59 161.4(4) . .
O57 Mo8 O51 151.3(4) . .
O57 Mo8 O58 83.3(4) . .
O57 Mo8 O59 85.5(4) . .
O59 Mo8 O58 76.4(4) . .
S1A S1 O1 175.6(17) . .
S1A S1 O2 86(2) . .
S1A S1 O2A 65.0(17) . .
S1A S1 O3 72.2(14) . .
S1A S1 C129 70.9(17) . .
O1 S1 O2A 112.1(10) . .
O1 S1 O3 112.3(9) . .
O1 S1 C129 107.7(15) . .
O2 S1 O1 90(2) . .
O2 S1 O2A 22(2) . .
O2 S1 O3 127(2) . .
O2 S1 C129 113(2) . .
O2A S1 O3 111.2(9) . .
O2A S1 C129 108.6(18) . .
O3 S1 C129 104.6(11) . .
S1 S1A F2A 124.6(19) . .
S1 S1A O1A 169(2) . .
S1 S1A O2 58.8(18) . .
S1 S1A O2A 81.5(16) . .
S1 S1A O3 75.2(13) . .
S1 S1A C129 82.7(18) . .
O1A S1A F2A 61.9(13) . .
O1A S1A C129 101.8(15) . .
O2 S1A F2A 134(2) . .
O2 S1A O1A 111(2) . .
O2 S1A O3 114.3(19) . .
O2 S1A C129 107.7(19) . .
O2A S1A F2A 128.3(17) . .
O2A S1A O1A 87.9(16) . .
O2A S1A O2 23.5(16) . .
O2A S1A O3 120.4(17) . .
O2A S1A C129 120.3(16) . .
O3 S1A F2A 109.9(11) . .
O3 S1A O1A 111.6(17) . .
O3 S1A C129 110.1(11) . .
C129 S1A F2A 42.7(8) . .
Ag21 S2 Ag27 98.50(16) . .
Ag21 S2 Ag36 136.18(17) . .
Ag23 S2 Ag21 75.15(12) . .
Ag23 S2 Ag27 138.62(18) . .
Ag23 S2 Ag36 72.19(12) . .
Ag27 S2 Ag36 87.55(14) . .
C37 S2 Ag21 111.7(6) . .
C37 S2 Ag23 109.7(6) . .
C37 S2 Ag27 110.5(6) . .
C37 S2 Ag36 106.4(6) . .
O16 S3 O17 112.6(8) . .
O16 S3 O18 108.8(8) . .
O16 S3 C128 111.0(12) . .
O17 S3 O18 106.2(8) . .
O17 S3 C128 118.9(13) . .
O18 S3 C128 97.8(12) . .
Ag17 S4 Ag19 104.71(15) . .
Ag17 S4 Ag33 73.62(12) . .
Ag17 S4 Ag35 134.27(18) . .
Ag19 S4 Ag33 139.77(17) . .
Ag35 S4 Ag19 81.88(14) . .
Ag35 S4 Ag33 73.33(12) . .
C55 S4 Ag17 110.0(10) . .
C55 S4 Ag19 115.7(11) . .
C55 S4 Ag33 101.8(11) . .
C55 S4 Ag35 106.9(11) . .
O19 S5 O20 112.0(10) . .
O19 S5 C131 105.9(12) . .
O20 S5 C131 102.2(15) . .
O21 S5 O19 116.6(9) . .
O21 S5 O20 114.6(10) . .
O21 S5 C131 103.6(12) . .
O13 S6 C127 102.8(12) . .
O14 S6 O13 113.5(11) . .
O14 S6 O15 114.5(10) . .
O14 S6 C127 103.6(15) . .
O15 S6 O13 116.2(11) . .
O15 S6 C127 104.0(13) . .
Ag22 S7 Ag23 87.39(16) . .
Ag22 S7 Ag40 129.37(17) . .
Ag23 S7 Ag40 75.70(11) . .
Ag24 S7 Ag22 79.26(13) . .
Ag24 S7 Ag23 131.30(18) . .
Ag24 S7 Ag40 77.51(13) . .
C19 S7 Ag22 108.4(6) . .
C19 S7 Ag23 117.3(6) . .
C19 S7 Ag24 111.4(7) . .
C19 S7 Ag40 121.9(6) . .
Ag2 S8 Ag40 77.64(12) . .
Ag28 S8 Ag2 102.50(16) . .
Ag28 S8 Ag40 143.54(17) . .
Ag36 S8 Ag2 135.42(17) . .
Ag36 S8 Ag28 81.86(13) . .
Ag36 S8 Ag40 74.13(11) . .
C31 S8 Ag2 107.9(7) . .
C31 S8 Ag28 111.6(5) . .
C31 S8 Ag36 111.4(7) . .
C31 S8 Ag40 102.6(5) . .
O10 S9 C133 101.6(10) . .
O11 S9 O10 115.4(9) . .
O11 S9 O12 116.4(10) . .
O11 S9 C133 104.8(11) . .
O12 S9 O10 114.5(8) . .
O12 S9 C133 101.1(9) . .
Ag1A S10 Ag1 21.3(5) . .
Ag1A S10 Ag2 75.7(5) . .
Ag1A S10 Ag3 131.9(5) . .
Ag2 S10 Ag1 96.78(18) . .
Ag2 S10 Ag3 80.77(14) . .
Ag3 S10 Ag1 141.3(2) . .
C1 S10 Ag1 108.8(10) . .
C1 S10 Ag1A 116.7(13) . .
C1 S10 Ag2 103.6(11) . .
C1 S10 Ag3 109.3(11) . .
Ag1 S11 Ag13 148.24(19) . 3_666
Ag14 S11 Ag1 68.95(11) 3_666 .
Ag14 S11 Ag13 113.32(16) 3_666 3_666
Ag14 S11 Ag26 124.28(18) 3_666 .
Ag26 S11 Ag1 84.66(15) . .
Ag26 S11 Ag13 67.81(11) . 3_666
C13 S11 Ag1 100.5(6) . .
C13 S11 Ag13 104.4(6) . 3_666
C13 S11 Ag14 120.0(6) . 3_666
C13 S11 Ag26 112.4(6) . .
Ag9 S12 Ag25 76.65(12) 3_666 .
Ag24 S12 Ag9 79.17(13) . 3_666
Ag24 S12 Ag25 130.42(16) . .
Ag24 S12 Ag26 90.85(15) . .
Ag26 S12 Ag9 133.24(17) . 3_666
Ag26 S12 Ag25 75.94(12) . .
C26 S12 Ag9 110.4(14) . 3_666
C26 S12 Ag24 115.8(13) . .
C26 S12 Ag25 113.1(13) . .
C26 S12 Ag26 115.0(14) . .
Ag11 S13 Ag13 136.79(15) 3_666 3_666
Ag12 S13 Ag11 81.68(12) 3_666 3_666
Ag12 S13 Ag13 79.34(12) 3_666 3_666
Ag12 S13 Ag25 133.17(15) 3_666 .
Ag25 S13 Ag11 90.23(13) . 3_666
Ag25 S13 Ag13 75.68(11) . 3_666
C91 S13 Ag11 114.2(6) . 3_666
C91 S13 Ag12 113.3(5) . 3_666
C91 S13 Ag13 109.0(6) . 3_666
C91 S13 Ag25 112.1(5) . .
Ag3 S14 Ag4 73.59(12) . .
Ag8 S14 Ag3 152.72(19) . .
Ag8 S14 Ag4 108.56(16) . .
Ag31 S14 Ag3 81.60(14) . .
Ag31 S14 Ag4 121.32(16) . .
Ag31 S14 Ag8 74.19(12) . .
C67 S14 Ag3 99.3(6) . .
C67 S14 Ag4 121.1(6) . .
C67 S14 Ag8 102.1(6) . .
C67 S14 Ag31 114.8(6) . .
O7 S15 O9 115.8(9) . .
O7 S15 C134 106.0(8) . .
O8 S15 O7 114.0(9) . .
O8 S15 O9 113.8(10) . .
O8 S15 C134 105.2(10) . .
O9 S15 C134 100.1(10) . .
Ag29 S16 Ag28 93.08(14) . .
Ag29 S16 Ag30 81.34(13) . .
Ag29 S16 Ag31 128.97(16) . .
Ag30 S16 Ag28 144.55(16) . .
Ag31 S16 Ag28 82.42(12) . .
Ag31 S16 Ag30 74.60(12) . .
C73 S16 Ag28 110.1(5) . .
C73 S16 Ag29 115.8(6) . .
C73 S16 Ag30 103.7(5) . .
C73 S16 Ag31 113.3(6) . .
Ag8 S17 Ag11 80.70(11) . .
Ag30 S17 Ag8 72.65(11) . .
Ag30 S17 Ag11 129.14(14) . .
Ag32 S17 Ag8 135.37(15) . .
Ag32 S17 Ag11 81.07(12) . .
Ag32 S17 Ag30 88.46(13) . .
C62 S17 Ag8 111.4(5) . .
C62 S17 Ag11 113.2(6) . .
C62 S17 Ag30 116.6(6) . .
C62 S17 Ag32 113.2(5) . .
O4 S18 C130 103.6(7) . .
O5 S18 O4 112.7(6) . .
O5 S18 O6 115.5(7) . .
O5 S18 C130 104.7(7) . .
O6 S18 O4 114.9(7) . .
O6 S18 C130 103.7(7) . .
Ag12 S19 Ag32 72.56(11) . .
Ag12 S19 Ag33 91.71(12) . .
Ag12 S19 Ag34 132.03(16) . .
Ag32 S19 Ag33 124.37(15) . .
Ag32 S19 Ag34 76.35(12) . .
Ag34 S19 Ag33 76.78(11) . .
C49 S19 Ag12 112.8(5) . .
C49 S19 Ag32 112.4(5) . .
C49 S19 Ag33 122.7(5) . .
C49 S19 Ag34 112.5(5) . .
Ag27 S20 Ag34 144.91(17) . .
Ag29 S20 Ag27 89.44(15) . .
Ag29 S20 Ag34 84.13(15) . .
Ag29 S20 Ag35 123.97(17) . .
Ag35 S20 Ag27 82.49(14) . .
Ag35 S20 Ag34 72.97(12) . .
C43 S20 Ag27 108.7(14) . .
C43 S20 Ag29 119.7(10) . .
C43 S20 Ag34 104.4(13) . .
C43 S20 Ag35 115.3(9) . .
Ag15 S21 Ag16 125.3(2) . .
Ag15 S21 Ag17 77.24(14) . .
Ag16 S21 Ag17 73.58(14) . .
C79 S21 Ag15 111.0(9) . .
C79 S21 Ag16 118.4(9) . .
C79 S21 Ag17 98.7(10) . .
Ag4 S22 Ag5 79.83(14) . .
Ag4 S22 Ag14 103.86(17) . 3_666
Ag5 S22 Ag14 131.3(2) . 3_666
C7 S22 Ag4 110.1(8) . .
C7 S22 Ag5 104.5(6) . .
C7 S22 Ag14 118.6(7) . 3_666
Ag9 S23 Ag20 128.25(16) . 3_666
Ag9 S23 Ag22 77.63(13) . 3_666
Ag10 S23 Ag9 95.30(15) . .
Ag10 S23 Ag20 73.51(12) . 3_666
Ag10 S23 Ag22 142.32(17) . 3_666
Ag22 S23 Ag20 82.08(13) 3_666 3_666
C103 S23 Ag9 113.2(7) . .
C103 S23 Ag10 113.0(8) . .
C103 S23 Ag20 117.7(7) . 3_666
C103 S23 Ag22 103.7(8) . 3_666
Ag18 S24 Ag19 78.34(13) . .
Ag18 S24 Ag20 72.80(12) . .
Ag18 S24 Ag21 137.84(18) . .
Ag20 S24 Ag19 139.71(18) . .
Ag20 S24 Ag21 84.69(14) . .
Ag21 S24 Ag19 99.04(14) . .
C97 S24 Ag18 105.6(7) . .
C97 S24 Ag19 112.5(6) . .
C97 S24 Ag20 102.1(6) . .
C97 S24 Ag21 113.9(7) . .
Ag10 S25 Ag5 86.01(15) 3_666 3_666
Ag16 S25 Ag5 86.02(15) . 3_666
Ag16 S25 Ag10 142.17(19) . 3_666
Ag16 S25 Ag18 85.35(14) . .
Ag18 S25 Ag5 136.33(18) . 3_666
Ag18 S25 Ag10 75.41(13) . 3_666
C85 S25 Ag5 114.7(6) . 3_666
C85 S25 Ag10 104.6(6) . 3_666
C85 S25 Ag16 112.3(6) . .
C85 S25 Ag18 108.2(7) . .
O22 S26 O23 113.1(16) . .
O22 S26 O24 113.7(13) . .
O22 S26 C132 107.1(17) . .
O23 S26 C132 100.7(10) . .
O24 S26 O23 115.6(14) . .
O24 S26 C132 105.0(14) . .
F1A F1 C129 67(3) . .
F1 F1A F2 122(4) . .
F1 F1A C129 67(3) . .
F2 F1A C129 55(2) . .
F1A F2 F2A 143(4) . .
F1A F2 C129 74(3) . .
C129 F2 F2A 69(2) . .
F2 F2A S1A 90(2) . .
F2 F2A C129 52.6(19) . .
C129 F2A S1A 52.4(12) . .
S1 O1 Ag27 113.4(13) . .
S1A O1A Ag28 114.1(14) . .
S1 O2 S1A 34.9(11) . .
O2A O2 S1 104(5) . .
O2A O2 S1A 70(4) . .
S1A O2A S1 33.5(7) . .
O2 O2A S1 54(4) . .
O2 O2A S1A 87(4) . .
S1A O3 S1 32.6(7) . .
S18 O5 Ag32 106.1(5) . .
S15 O7 Ag28 115.6(7) . .
Ag1 O12 Ag1A 21.7(4) . .
S9 O12 Ag1 125.1(7) . .
S9 O12 Ag1A 107.6(8) . .
S6 O15 Ag21 122.2(8) . .
S3 O16 Ag21 116.7(9) . .
S3 O17 Ag19 134.6(10) . .
S3 O18 Ag27 113.6(9) . .
S5 O19 Ag19 108.3(7) . .
S26 O23 Ag15 122.8(10) . .
Ag5 O25 Ag10 98.1(4) . .
Ag5 O25 Ag37 75.1(3) . 3_666
Ag37 O25 Ag10 87.2(4) 3_666 .
Mo3 O25 Ag5 140.3(6) . .
Mo3 O25 Ag10 121.2(5) . .
Mo3 O25 Ag37 109.6(5) . 3_666
Ag9 O27 Ag25 80.4(3) . 3_666
Mo3 O27 Ag9 135.9(6) . .
Mo3 O27 Ag25 139.6(6) . 3_666
Ag6 O28 Ag11 102.5(4) . .
Ag8 O28 Ag6 83.6(4) . .
Ag8 O28 Ag11 83.0(3) . .
Mo3 O28 Ag6 109.8(5) . .
Mo3 O28 Ag8 152.7(6) . .
Mo3 O28 Ag11 115.3(5) . .
C111 O31 Ag22 122.8(16) . .
C118 O33 Ag13 129(2) . .
C112 O34 Ag3 119.1(14) . .
Ag4 O35 Ag6 85.5(3) . .
Mo2 O35 Ag4 136.9(5) . .
Mo2 O35 Ag6 135.2(5) . .
Mo2 O36 Ag31 125.0(5) . .
Ag40 O37 Ag2 79.1(3) . .
Mo1 O37 Ag2 137.0(4) . .
Mo1 O37 Ag40 106.8(4) . .
Mo2 O37 Ag2 108.1(4) . .
Mo2 O37 Ag40 115.2(4) . .
Mo2 O37 Mo1 107.2(4) . .
Mo1 O38 Ag38 121.7(4) . .
Mo1 O38 Mo2 97.6(4) . .
Mo1 O38 Mo7 100.1(3) . .
Mo2 O38 Ag38 111.3(3) . .
Mo7 O38 Ag38 116.2(4) . .
Mo7 O38 Mo2 107.7(4) . .
Mo2 O39 Mo4 147.3(5) . .
Mo2 O39 Mo6 106.9(4) . .
Mo4 O39 Mo6 104.1(4) . .
Mo6 O40 Ag29 155.2(6) . .
Mo6 O41 Mo2 103.1(3) . .
Mo6 O41 Mo7 103.7(4) . .
Mo7 O41 Mo2 103.6(4) . .
Ag37 O42 Ag10 88.3(3) . 3_666
Mo7 O42 Ag10 124.2(5) . 3_666
Mo7 O42 Ag37 129.3(5) . .
Ag23 O43 Ag20 99.9(3) . .
Mo7 O43 Ag20 135.3(5) . .
Mo7 O43 Ag23 124.8(5) . .
Mo7 O44 Mo1 106.8(4) . .
Mo1 O45 Ag39 121.2(5) . 3_666
Ag1A O46 Ag1 22.4(5) . .
Ag1A O46 Ag26 108.8(6) . .
Ag26 O46 Ag1 87.8(3) . .
Mo1 O46 Ag1 110.2(5) . .
Mo1 O46 Ag1A 103.7(6) . .
Mo1 O46 Ag26 122.1(5) . .
Ag7 O47 Ag25 96.7(3) 3_666 .
Mo1 O47 Ag7 118.7(5) . 3_666
Mo1 O47 Ag25 140.3(5) . .
Mo5 O48 Ag37 129.9(5) . .
Mo5 O49 Mo6 106.3(4) . .
Mo5 O49 Mo7 150.1(5) . .
Mo7 O49 Mo6 102.7(4) . .
Ag39 O50 Ag14 101.5(4) . .
Mo8 O50 Ag14 124.8(5) . .
Mo8 O50 Ag39 132.3(5) . .
Mo4 O51 Ag38 118.2(4) . .
Mo5 O51 Ag38 110.9(4) . .
Mo5 O51 Mo4 107.4(4) . .
Mo8 O51 Ag38 120.1(4) . .
Mo8 O51 Mo4 98.2(4) . .
Mo8 O51 Mo5 99.8(4) . .
Mo8 O52 Ag7 109.2(5) . .
Ag6 O53 Ag8 86.9(3) . .
Mo4 O53 Ag6 134.4(5) . .
Mo4 O53 Ag8 127.7(5) . .
Mo5 O55 Ag18 126.2(5) . .
Mo4 O56 Mo5 103.3(4) . .
Mo6 O56 Mo4 104.0(4) . .
Mo6 O56 Mo5 101.2(4) . .
Ag15 O57 Ag13 100.5(4) . .
Mo8 O57 Ag13 124.7(5) . .
Mo8 O57 Ag15 115.9(5) . .
Mo4 O58 Ag33 111.7(4) . .
Mo4 O58 Mo8 106.6(4) . .
Mo8 O58 Ag33 101.5(4) . .
Mo5 O59 Ag33 113.3(4) . .
Mo5 O59 Mo8 106.7(4) . .
Mo8 O59 Ag33 106.7(4) . .
Ag34 O60 Ag30 104.6(3) . .
Mo4 O60 Ag30 131.6(5) . .
Mo4 O60 Ag34 121.9(5) . .
C109 N1 C110 118(3) . .
C111 N1 C109 119(3) . .
C111 N1 C110 122(3) . .
C112 N3 C113 122(2) . .
C112 N3 C114 120(2) . .
C114 N3 C113 119(2) . .
C118 N4 C119 125(3) . .
C118 N4 C120 119(3) . .
C119 N4 C120 115(3) . .
S10 C1 H1 97.0 . .
C2 C1 S10 122(2) . .
C2 C1 H1 97.0 . .
C2 C1 C6 121(3) . .
C6 C1 S10 112.0(19) . .
C6 C1 H1 97.0 . .
C1 C2 H2A 107.7 . .
C1 C2 H2B 107.7 . .
C1 C2 C3 119(3) . .
H2A C2 H2B 107.1 . .
C3 C2 H2A 107.7 . .
C3 C2 H2B 107.7 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C4 C3 C2 111(2) . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
C3 C4 H4A 107.8 . .
C3 C4 H4B 107.8 . .
H4A C4 H4B 107.1 . .
C5 C4 C3 118(3) . .
C5 C4 H4A 107.8 . .
C5 C4 H4B 107.8 . .
C4 C5 H5A 107.1 . .
C4 C5 H5B 107.1 . .
C4 C5 C6 121(3) . .
H5A C5 H5B 106.8 . .
C6 C5 H5A 107.1 . .
C6 C5 H5B 107.1 . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C5 C6 C1 111(2) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
S22 C7 H7 105.6 . .
C8 C7 S22 117.6(17) . .
C8 C7 H7 105.6 . .
C8 C7 C12 110.7(14) . .
C12 C7 S22 110.7(11) . .
C12 C7 H7 105.6 . .
C7 C8 H8A 108.9 . .
C7 C8 H8B 108.9 . .
C7 C8 C9 113.3(16) . .
H8A C8 H8B 107.7 . .
C9 C8 H8A 108.9 . .
C9 C8 H8B 108.9 . .
C8 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C10 C9 C8 111.1(17) . .
C10 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C9 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
C9 C10 C11 111.2(16) . .
H10A C10 H10B 108.0 . .
C11 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
C10 C11 H11A 109.2 . .
C10 C11 H11B 109.2 . .
C10 C11 C12 111.9(17) . .
H11A C11 H11B 107.9 . .
C12 C11 H11A 109.2 . .
C12 C11 H11B 109.2 . .
C7 C12 H12A 109.1 . .
C7 C12 H12B 109.1 . .
C11 C12 C7 112.3(15) . .
C11 C12 H12A 109.1 . .
C11 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
S11 C13 H13 105.7 . .
C14 C13 S11 111.3(12) . .
C14 C13 H13 105.7 . .
C14 C13 C18 116.5(15) . .
C18 C13 S11 111.1(12) . .
C18 C13 H13 105.7 . .
C13 C14 H14A 109.9 . .
C13 C14 H14B 109.9 . .
C13 C14 C15 109.1(16) . .
H14A C14 H14B 108.3 . .
C15 C14 H14A 109.9 . .
C15 C14 H14B 109.9 . .
C14 C15 H15A 108.1 . .
C14 C15 H15B 108.1 . .
H15A C15 H15B 107.3 . .
C16 C15 C14 117(2) . .
C16 C15 H15A 108.1 . .
C16 C15 H15B 108.1 . .
C15 C16 H16A 108.8 . .
C15 C16 H16B 108.8 . .
C15 C16 C17 113.9(19) . .
H16A C16 H16B 107.7 . .
C17 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
C16 C17 H17A 109.3 . .
C16 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
C18 C17 C16 111.7(18) . .
C18 C17 H17A 109.3 . .
C18 C17 H17B 109.3 . .
C13 C18 H18A 109.3 . .
C13 C18 H18B 109.3 . .
C17 C18 C13 111.4(17) . .
C17 C18 H18A 109.3 . .
C17 C18 H18B 109.3 . .
H18A C18 H18B 108.0 . .
S7 C19 H19 108.2 . .
C20 C19 S7 111.4(12) . .
C20 C19 H19 108.2 . .
C24 C19 S7 110.2(12) . .
C24 C19 H19 108.2 . .
C24 C19 C20 110.6(16) . .
C19 C20 H20A 109.8 . .
C19 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
C21 C20 C19 109.5(15) . .
C21 C20 H20A 109.8 . .
C21 C20 H20B 109.8 . .
C20 C21 H21A 109.0 . .
C20 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C22 C21 C20 112.8(17) . .
C22 C21 H21A 109.0 . .
C22 C21 H21B 109.0 . .
C21 C22 H22A 109.2 . .
C21 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C23 C22 C21 112.2(19) . .
C23 C22 H22A 109.2 . .
C23 C22 H22B 109.2 . .
C22 C23 H23A 110.1 . .
C22 C23 H23B 110.1 . .
C22 C23 C24 108.1(15) . .
H23A C23 H23B 108.4 . .
C24 C23 H23A 110.1 . .
C24 C23 H23B 110.1 . .
C19 C24 C23 110.8(15) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
H25A C25 H25B 107.1 . .
C26 C25 H25A 107.8 . .
C26 C25 H25B 107.8 . .
C26 C25 C30 118(3) . .
C30 C25 H25A 107.8 . .
C30 C25 H25B 107.8 . .
S12 C26 H26 107.6 . .
C25 C26 S12 111(3) . .
C25 C26 H26 107.6 . .
C25 C26 C27 110(3) . .
C27 C26 S12 112(2) . .
C27 C26 H26 107.6 . .
C26 C27 H27A 110.5 . .
C26 C27 H27B 110.5 . .
C26 C27 C29 106(3) . .
H27A C27 H27B 108.7 . .
C29 C27 H27A 110.5 . .
C29 C27 H27B 110.5 . .
H28A C28 H28B 107.5 . .
C29 C28 H28A 108.5 . .
C29 C28 H28B 108.5 . .
C30 C28 H28A 108.5 . .
C30 C28 H28B 108.5 . .
C30 C28 C29 115(4) . .
C27 C29 H29A 109.6 . .
C27 C29 H29B 109.6 . .
C28 C29 C27 110(3) . .
C28 C29 H29A 109.6 . .
C28 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
C25 C30 H30A 112.4 . .
C25 C30 H30B 112.4 . .
C28 C30 C25 97(3) . .
C28 C30 H30A 112.4 . .
C28 C30 H30B 112.4 . .
H30A C30 H30B 109.9 . .
S8 C31 H31 108.8 . .
C32 C31 S8 109.5(13) . .
C32 C31 H31 108.8 . .
C36 C31 S8 110.3(13) . .
C36 C31 H31 108.8 . .
C36 C31 C32 110.7(18) . .
C31 C32 H32A 109.6 . .
C31 C32 H32B 109.6 . .
C31 C32 C33 110(2) . .
H32A C32 H32B 108.1 . .
C33 C32 H32A 109.6 . .
C33 C32 H32B 109.6 . .
C32 C33 H33A 109.7 . .
C32 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
C34 C33 C32 110(3) . .
C34 C33 H33A 109.7 . .
C34 C33 H33B 109.7 . .
C33 C34 H34A 108.5 . .
C33 C34 H34B 108.5 . .
C33 C34 C35 115(2) . .
H34A C34 H34B 107.5 . .
C35 C34 H34A 108.5 . .
C35 C34 H34B 108.5 . .
C34 C35 H35A 110.1 . .
C34 C35 H35B 110.1 . .
C34 C35 C36 108(2) . .
H35A C35 H35B 108.5 . .
C36 C35 H35A 110.1 . .
C36 C35 H35B 110.1 . .
C31 C36 C35 109.9(19) . .
C31 C36 H36A 109.7 . .
C31 C36 H36B 109.7 . .
C35 C36 H36A 109.7 . .
C35 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
S2 C37 H37 107.4 . .
C38 C37 S2 110.7(13) . .
C38 C37 H37 107.4 . .
C42 C37 S2 111.1(14) . .
C42 C37 H37 107.4 . .
C42 C37 C38 112.6(18) . .
C37 C38 H38A 110.1 . .
C37 C38 H38B 110.1 . .
C37 C38 C39 108.2(19) . .
H38A C38 H38B 108.4 . .
C39 C38 H38A 110.1 . .
C39 C38 H38B 110.1 . .
C38 C39 H39A 109.8 . .
C38 C39 H39B 109.8 . .
H39A C39 H39B 108.2 . .
C40 C39 C38 109(2) . .
C40 C39 H39A 109.8 . .
C40 C39 H39B 109.8 . .
C39 C40 H40A 108.8 . .
C39 C40 H40B 108.8 . .
H40A C40 H40B 107.7 . .
C41 C40 C39 114(2) . .
C41 C40 H40A 108.8 . .
C41 C40 H40B 108.8 . .
C40 C41 H41A 110.2 . .
C40 C41 H41B 110.2 . .
C40 C41 C42 107(2) . .
H41A C41 H41B 108.5 . .
C42 C41 H41A 110.2 . .
C42 C41 H41B 110.2 . .
C37 C42 C41 112(2) . .
C37 C42 H42A 109.2 . .
C37 C42 H42B 109.2 . .
C41 C42 H42A 109.2 . .
C41 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
S20 C43 H43 96.8 . .
C44 C43 S20 116(2) . .
C44 C43 H43 96.8 . .
C44 C43 C48 126(3) . .
C48 C43 S20 113.5(18) . .
C48 C43 H43 96.8 . .
C43 C44 H44A 108.6 . .
C43 C44 H44B 108.6 . .
C43 C44 C45 115(3) . .
H44A C44 H44B 107.6 . .
C45 C44 H44A 108.6 . .
C45 C44 H44B 108.6 . .
C44 C45 H45A 110.0 . .
C44 C45 H45B 110.0 . .
H45A C45 H45B 108.3 . .
C46 C45 C44 109(2) . .
C46 C45 H45A 110.0 . .
C46 C45 H45B 110.0 . .
C45 C46 H46A 108.8 . .
C45 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C47 C46 C45 114(3) . .
C47 C46 H46A 108.8 . .
C47 C46 H46B 108.8 . .
C46 C47 H47A 107.7 . .
C46 C47 H47B 107.7 . .
C46 C47 C48 118(3) . .
H47A C47 H47B 107.1 . .
C48 C47 H47A 107.7 . .
C48 C47 H47B 107.7 . .
C43 C48 C47 110(2) . .
C43 C48 H48A 109.6 . .
C43 C48 H48B 109.6 . .
C47 C48 H48A 109.6 . .
C47 C48 H48B 109.6 . .
H48A C48 H48B 108.1 . .
S19 C49 H49 108.1 . .
C50 C49 S19 110.3(11) . .
C50 C49 H49 108.1 . .
C54 C49 S19 109.4(11) . .
C54 C49 H49 108.1 . .
C54 C49 C50 112.5(13) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 108.1 . .
C51 C50 C49 110.7(16) . .
C51 C50 H50A 109.5 . .
C51 C50 H50B 109.5 . .
C50 C51 H51A 109.3 . .
C50 C51 H51B 109.3 . .
C50 C51 C52 111.5(15) . .
H51A C51 H51B 108.0 . .
C52 C51 H51A 109.3 . .
C52 C51 H51B 109.3 . .
C51 C52 H52A 109.3 . .
C51 C52 H52B 109.3 . .
H52A C52 H52B 107.9 . .
C53 C52 C51 111.8(15) . .
C53 C52 H52A 109.3 . .
C53 C52 H52B 109.3 . .
C52 C53 H53A 109.1 . .
C52 C53 H53B 109.1 . .
C52 C53 C54 112.5(17) . .
H53A C53 H53B 107.8 . .
C54 C53 H53A 109.1 . .
C54 C53 H53B 109.1 . .
C49 C54 C53 109.7(14) . .
C49 C54 H54A 109.7 . .
C49 C54 H54B 109.7 . .
C53 C54 H54A 109.7 . .
C53 C54 H54B 109.7 . .
H54A C54 H54B 108.2 . .
S4 C55 H55 100.8 . .
C56 C55 S4 117(2) . .
C56 C55 H55 100.8 . .
C56 C55 C60 124(3) . .
C60 C55 S4 108.9(17) . .
C60 C55 H55 100.8 . .
C55 C56 H56A 109.9 . .
C55 C56 H56B 109.9 . .
C55 C56 C57 109(3) . .
H56A C56 H56B 108.3 . .
C57 C56 H56A 109.9 . .
C57 C56 H56B 109.9 . .
C56 C57 H57A 109.2 . .
C56 C57 H57B 109.2 . .
H57A C57 H57B 107.9 . .
C58 C57 C56 112(2) . .
C58 C57 H57A 109.2 . .
C58 C57 H57B 109.2 . .
C57 C58 H58A 106.3 . .
C57 C58 H58B 106.3 . .
H58A C58 H58B 106.4 . .
C59 C58 C57 124(3) . .
C59 C58 H58A 106.3 . .
C59 C58 H58B 106.3 . .
C58 C59 H59A 108.1 . .
C58 C59 H59B 108.1 . .
C58 C59 C60 117(3) . .
H59A C59 H59B 107.3 . .
C60 C59 H59A 108.1 . .
C60 C59 H59B 108.1 . .
C55 C60 H60A 109.3 . .
C55 C60 H60B 109.3 . .
C59 C60 C55 111(2) . .
C59 C60 H60A 109.3 . .
C59 C60 H60B 109.3 . .
H60A C60 H60B 108.0 . .
H61A C61 H61B 108.2 . .
C62 C61 H61A 109.7 . .
C62 C61 H61B 109.7 . .
C66 C61 H61A 109.7 . .
C66 C61 H61B 109.7 . .
C66 C61 C62 109.6(14) . .
S17 C62 H62 108.0 . .
C61 C62 S17 110.6(11) . .
C61 C62 H62 108.0 . .
C63 C62 S17 111.2(11) . .
C63 C62 C61 110.8(13) . .
C63 C62 H62 108.0 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 C64 110.6(14) . .
H63A C63 H63B 108.1 . .
C64 C63 H63A 109.5 . .
C64 C63 H63B 109.5 . .
C63 C64 H64A 109.7 . .
C63 C64 H64B 109.7 . .
C63 C64 C65 109.9(14) . .
H64A C64 H64B 108.2 . .
C65 C64 H64A 109.7 . .
C65 C64 H64B 109.7 . .
C64 C65 H65A 109.8 . .
C64 C65 H65B 109.8 . .
H65A C65 H65B 108.3 . .
C66 C65 C64 109.2(14) . .
C66 C65 H65A 109.8 . .
C66 C65 H65B 109.8 . .
C61 C66 H66A 109.2 . .
C61 C66 H66B 109.2 . .
C65 C66 C61 112.1(15) . .
C65 C66 H66A 109.2 . .
C65 C66 H66B 109.2 . .
H66A C66 H66B 107.9 . .
S14 C67 H67 109.2 . .
C68 C67 S14 110.2(13) . .
C68 C67 H67 109.2 . .
C68 C67 C72 110.3(15) . .
C72 C67 S14 108.8(12) . .
C72 C67 H67 109.2 . .
C67 C68 H68A 109.2 . .
C67 C68 H68B 109.2 . .
C67 C68 C69 112.1(17) . .
H68A C68 H68B 107.9 . .
C69 C68 H68A 109.2 . .
C69 C68 H68B 109.2 . .
C68 C69 H69A 109.4 . .
C68 C69 H69B 109.4 . .
H69A C69 H69B 108.0 . .
C70 C69 C68 111.2(19) . .
C70 C69 H69A 109.4 . .
C70 C69 H69B 109.4 . .
C69 C70 H70A 109.3 . .
C69 C70 H70B 109.3 . .
C69 C70 C71 111.6(18) . .
H70A C70 H70B 108.0 . .
C71 C70 H70A 109.3 . .
C71 C70 H70B 109.3 . .
C70 C71 H71A 109.6 . .
C70 C71 H71B 109.6 . .
C70 C71 C72 110.2(17) . .
H71A C71 H71B 108.1 . .
C72 C71 H71A 109.6 . .
C72 C71 H71B 109.6 . .
C67 C72 C71 109.5(16) . .
C67 C72 H72A 109.8 . .
C67 C72 H72B 109.8 . .
C71 C72 H72A 109.8 . .
C71 C72 H72B 109.8 . .
H72A C72 H72B 108.2 . .
S16 C73 H73 108.2 . .
C74 C73 S16 110.8(12) . .
C74 C73 H73 108.2 . .
C74 C73 C78 112.2(15) . .
C78 C73 S16 109.2(12) . .
C78 C73 H73 108.2 . .
C73 C74 H74A 109.6 . .
C73 C74 H74B 109.6 . .
C73 C74 C75 110.2(18) . .
H74A C74 H74B 108.1 . .
C75 C74 H74A 109.6 . .
C75 C74 H74B 109.6 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 108.1 . .
C76 C75 C74 111(2) . .
C76 C75 H75A 109.5 . .
C76 C75 H75B 109.5 . .
C75 C76 H76A 108.9 . .
C75 C76 H76B 108.9 . .
H76A C76 H76B 107.7 . .
C77 C76 C75 113.6(18) . .
C77 C76 H76A 108.9 . .
C77 C76 H76B 108.9 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
C76 C77 C78 110.9(19) . .
H77A C77 H77B 108.0 . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
C73 C78 C77 109.9(17) . .
C73 C78 H78A 109.7 . .
C73 C78 H78B 109.7 . .
C77 C78 H78A 109.7 . .
C77 C78 H78B 109.7 . .
H78A C78 H78B 108.2 . .
S21 C79 H79 107.3 . .
C80 C79 S21 109(2) . .
C80 C79 H79 107.3 . .
C80 C79 C84 117(3) . .
C84 C79 S21 109.4(18) . .
C84 C79 H79 107.3 . .
C79 C80 H80A 110.0 . .
C79 C80 H80B 110.0 . .
C79 C80 C81 108(3) . .
H80A C80 H80B 108.4 . .
C81 C80 H80A 110.0 . .
C81 C80 H80B 110.0 . .
C80 C81 H81A 110.1 . .
C80 C81 H81B 110.1 . .
H81A C81 H81B 108.5 . .
C82 C81 C80 108(2) . .
C82 C81 H81A 110.1 . .
C82 C81 H81B 110.1 . .
C81 C82 H82A 109.0 . .
C81 C82 H82B 109.0 . .
H82A C82 H82B 107.8 . .
C83 C82 C81 113(3) . .
C83 C82 H82A 109.0 . .
C83 C82 H82B 109.0 . .
C82 C83 H83A 109.8 . .
C82 C83 H83B 109.8 . .
C82 C83 C84 109(3) . .
H83A C83 H83B 108.2 . .
C84 C83 H83A 109.8 . .
C84 C83 H83B 109.8 . .
C79 C84 C83 107(2) . .
C79 C84 H84A 110.3 . .
C79 C84 H84B 110.3 . .
C83 C84 H84A 110.3 . .
C83 C84 H84B 110.3 . .
H84A C84 H84B 108.6 . .
S25 C85 H85 109.7 . .
C86 C85 S25 107.0(14) . .
C86 C85 H85 109.7 . .
C90 C85 S25 109.7(12) . .
C90 C85 H85 109.7 . .
C90 C85 C86 111.1(16) . .
C85 C86 H86A 110.0 . .
C85 C86 H86B 110.0 . .
C85 C86 C87 108.3(16) . .
H86A C86 H86B 108.4 . .
C87 C86 H86A 110.0 . .
C87 C86 H86B 110.0 . .
C86 C87 H87A 109.4 . .
C86 C87 H87B 109.4 . .
H87A C87 H87B 108.0 . .
C88 C87 C86 111.1(18) . .
C88 C87 H87A 109.4 . .
C88 C87 H87B 109.4 . .
C87 C88 H88A 109.2 . .
C87 C88 H88B 109.2 . .
C87 C88 C89 111.9(19) . .
H88A C88 H88B 107.9 . .
C89 C88 H88A 109.2 . .
C89 C88 H88B 109.2 . .
C88 C89 H89A 109.6 . .
C88 C89 H89B 109.6 . .
C88 C89 C90 110.3(19) . .
H89A C89 H89B 108.1 . .
C90 C89 H89A 109.6 . .
C90 C89 H89B 109.6 . .
C85 C90 C89 109.6(17) . .
C85 C90 H90A 109.7 . .
C85 C90 H90B 109.7 . .
C89 C90 H90A 109.7 . .
C89 C90 H90B 109.7 . .
H90A C90 H90B 108.2 . .
S13 C91 H91 107.4 . .
C92 C91 S13 111.3(11) . .
C92 C91 H91 107.4 . .
C96 C91 S13 111.9(11) . .
C96 C91 H91 107.4 . .
C96 C91 C92 111.2(14) . .
C91 C92 H92A 109.4 . .
C91 C92 H92B 109.4 . .
H92A C92 H92B 108.0 . .
C93 C92 C91 111.2(14) . .
C93 C92 H92A 109.4 . .
C93 C92 H92B 109.4 . .
C92 C93 H93A 109.2 . .
C92 C93 H93B 109.2 . .
H93A C93 H93B 107.9 . .
C94 C93 C92 112.1(15) . .
C94 C93 H93A 109.2 . .
C94 C93 H93B 109.2 . .
C93 C94 H94A 109.3 . .
C93 C94 H94B 109.3 . .
C93 C94 C95 111.4(16) . .
H94A C94 H94B 108.0 . .
C95 C94 H94A 109.3 . .
C95 C94 H94B 109.3 . .
C94 C95 H95A 109.6 . .
C94 C95 H95B 109.6 . .
H95A C95 H95B 108.1 . .
C96 C95 C94 110.4(15) . .
C96 C95 H95A 109.6 . .
C96 C95 H95B 109.6 . .
C91 C96 C95 111.4(15) . .
C91 C96 H96A 109.3 . .
C91 C96 H96B 109.3 . .
C95 C96 H96A 109.3 . .
C95 C96 H96B 109.3 . .
H96A C96 H96B 108.0 . .
S24 C97 H97 103.6 . .
C98 C97 S24 114.8(15) . .
C98 C97 H97 103.6 . .
C98 C97 C102 117(2) . .
C102 C97 S24 111.9(14) . .
C102 C97 H97 103.6 . .
C97 C98 H98A 108.2 . .
C97 C98 H98B 108.2 . .
C97 C98 C99 116(2) . .
H98A C98 H98B 107.4 . .
C99 C98 H98A 108.2 . .
C99 C98 H98B 108.2 . .
C98 C99 H99A 110.2 . .
C98 C99 H99B 110.2 . .
H99A C99 H99B 108.5 . .
C100 C99 C98 107(2) . .
C100 C99 H99A 110.2 . .
C100 C99 H99B 110.2 . .
C99 C100 H10C 109.4 . .
C99 C100 H10D 109.4 . .
C99 C100 C101 111(2) . .
H10C C100 H10D 108.0 . .
C101 C100 H10C 109.4 . .
C101 C100 H10D 109.4 . .
C100 C101 H10E 110.7 . .
C100 C101 H10F 110.7 . .
H10E C101 H10F 108.8 . .
C102 C101 C100 105(2) . .
C102 C101 H10E 110.7 . .
C102 C101 H10F 110.7 . .
C97 C102 C101 113.6(18) . .
C97 C102 H10G 108.8 . .
C97 C102 H10H 108.8 . .
C101 C102 H10G 108.8 . .
C101 C102 H10H 108.8 . .
H10G C102 H10H 107.7 . .
S23 C103 H103 106.2 . .
C104 C103 S23 112.5(16) . .
C104 C103 H103 106.2 . .
C104 C103 C108 114(2) . .
C108 C103 S23 111.3(17) . .
C108 C103 H103 106.2 . .
C103 C104 H10I 109.7 . .
C103 C104 H10J 109.7 . .
C103 C104 C105 110(2) . .
H10I C104 H10J 108.2 . .
C105 C104 H10I 109.7 . .
C105 C104 H10J 109.7 . .
C104 C105 H10K 108.9 . .
C104 C105 H10L 108.9 . .
H10K C105 H10L 107.7 . .
C106 C105 C104 113(3) . .
C106 C105 H10K 108.9 . .
C106 C105 H10L 108.9 . .
C105 C106 H10M 109.8 . .
C105 C106 H10N 109.8 . .
C105 C106 C107 109(3) . .
H10M C106 H10N 108.3 . .
C107 C106 H10M 109.8 . .
C107 C106 H10N 109.8 . .
C106 C107 H10O 110.7 . .
C106 C107 H10P 110.7 . .
H10O C107 H10P 108.8 . .
C108 C107 C106 105(3) . .
C108 C107 H10O 110.7 . .
C108 C107 H10P 110.7 . .
C103 C108 C107 114(2) . .
C103 C108 H10Q 108.9 . .
C103 C108 H10R 108.9 . .
C107 C108 H10Q 108.9 . .
C107 C108 H10R 108.9 . .
H10Q C108 H10R 107.7 . .
N1 C109 H10S 109.5 . .
N1 C109 H10T 109.5 . .
N1 C109 H10U 109.5 . .
H10S C109 H10T 109.5 . .
H10S C109 H10U 109.5 . .
H10T C109 H10U 109.5 . .
N1 C110 H11C 109.5 . .
N1 C110 H11D 109.5 . .
N1 C110 H11E 109.5 . .
H11C C110 H11D 109.5 . .
H11C C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
O31 C111 N1 127(3) . .
O31 C111 H111 116.5 . .
N1 C111 H111 116.5 . .
O34 C112 N3 125(2) . .
O34 C112 H112 117.3 . .
N3 C112 H112 117.3 . .
N3 C113 H11F 109.5 . .
N3 C113 H11G 109.5 . .
N3 C113 H11H 109.5 . .
H11F C113 H11G 109.5 . .
H11F C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
N3 C114 H11I 109.5 . .
N3 C114 H11J 109.5 . .
N3 C114 H11K 109.5 . .
H11I C114 H11J 109.5 . .
H11I C114 H11K 109.5 . .
H11J C114 H11K 109.5 . .
O33 C118 N4 127(4) . .
O33 C118 H118 116.3 . .
N4 C118 H118 116.3 . .
N4 C119 H11L 109.5 . .
N4 C119 H11M 109.5 . .
N4 C119 H11N 109.5 . .
H11L C119 H11M 109.5 . .
H11L C119 H11N 109.5 . .
H11M C119 H11N 109.5 . .
N4 C120 H12C 109.5 . .
N4 C120 H12D 109.5 . .
N4 C120 H12E 109.5 . .
H12C C120 H12D 109.5 . .
H12C C120 H12E 109.5 . .
H12D C120 H12E 109.5 . .
F16 C127 S6 110(2) . .
F16 C127 F17 112(3) . .
F16 C127 F18 107(3) . .
F17 C127 S6 107(2) . .
F18 C127 S6 112(2) . .
F18 C127 F17 108(3) . .
F13 C128 S3 108.2(19) . .
F13 C128 F15 109.2(10) . .
F14 C128 S3 114.8(19) . .
F14 C128 F13 109.7(10) . .
F14 C128 F15 108.9(10) . .
F15 C128 S3 106(2) . .
S1A C129 S1 26.4(6) . .
F1 C129 S1 84(2) . .
F1 C129 S1A 110(3) . .
F1 C129 F1A 46(2) . .
F1 C129 F2A 155(2) . .
F1A C129 S1 108.7(18) . .
F1A C129 S1A 124.2(17) . .
F1A C129 F2A 108.5(10) . .
F2 C129 S1 127(2) . .
F2 C129 S1A 118(2) . .
F2 C129 F1 96(3) . .
F2 C129 F1A 50(2) . .
F2 C129 F2A 59(2) . .
F2 C129 F3 121(3) . .
F2A C129 S1 110.9(18) . .
F2A C129 S1A 85.0(17) . .
F3 C129 S1 111.6(14) . .
F3 C129 S1A 117.5(15) . .
F3 C129 F1 84(2) . .
F3 C129 F1A 109.3(10) . .
F3 C129 F2A 107.8(10) . .
F10 C130 S18 110.5(12) . .
F11 C130 S18 110.8(12) . .
F11 C130 F10 107.3(13) . .
F12 C130 S18 111.0(10) . .
F12 C130 F10 107.8(14) . .
F12 C130 F11 109.4(14) . .
F7 C131 S5 114(2) . .
F7 C131 F8 106(3) . .
F8 C131 S5 108(2) . .
F9 C131 S5 113(2) . .
F9 C131 F7 110(3) . .
F9 C131 F8 106(2) . .
F4 C132 S26 109(2) . .
F4 C132 F5 108(3) . .
F4 C132 F6 111(3) . .
F5 C132 S26 107(2) . .
F6 C132 S26 112.5(17) . .
F6 C132 F5 108(2) . .
F19 C133 S9 112.4(17) . .
F19 C133 F20 108(3) . .
F19 C133 F21 110.8(19) . .
F20 C133 S9 109.9(15) . .
F20 C133 F21 108(2) . .
F21 C133 S9 108(2) . .
F22 C134 S15 109.5(14) . .
F23 C134 S15 111.7(13) . .
F23 C134 F22 110.1(19) . .
F23 C134 F24 107.9(17) . .
F24 C134 S15 109.9(15) . .
F24 C134 F22 107.8(15) . .
C123 O29 H29 109.5 . .
H12F C121 H12G 109.5 . .
H12F C121 H12H 109.5 . .
H12G C121 H12H 109.5 . .
C122 C121 H12F 109.5 . .
C122 C121 H12G 109.5 . .
C122 C121 H12H 109.5 . .
C121 C122 H12I 108.2 . .
C121 C122 H12J 108.2 . .
H12I C122 H12J 107.4 . .
C123 C122 C121 116(3) . .
C123 C122 H12I 108.2 . .
C123 C122 H12J 108.2 . .
O29 C123 H12K 108.7 . .
O29 C123 H12L 108.7 . .
C122 C123 O29 114(3) . .
C122 C123 H12K 108.7 . .
C122 C123 H12L 108.7 . .
H12K C123 H12L 107.6 . .
C126 O30 H30 109.5 . .
H12M C124 H12N 109.5 . .
H12M C124 H12O 109.5 . .
H12N C124 H12O 109.5 . .
C125 C124 H12M 109.5 . .
C125 C124 H12N 109.5 . .
C125 C124 H12O 109.5 . .
C124 C125 H12P 109.6 . .
C124 C125 H12Q 109.6 . .
H12P C125 H12Q 108.1 . .
C126 C125 C124 110.5(19) . .
C126 C125 H12P 109.6 . .
C126 C125 H12Q 109.6 . .
O30 C126 C125 113(2) . .
O30 C126 H12R 109.1 . .
O30 C126 H12S 109.1 . .
C125 C126 H12R 109.1 . .
C125 C126 H12S 109.1 . .
H12R C126 H12S 107.8 . .
C115 N2 C116 121(3) . .
C117 N2 C115 114(2) . .
C117 N2 C116 125(3) . .
N2 C115 H11O 109.5 . .
N2 C115 H11P 109.5 . .
N2 C115 H11Q 109.5 . .
H11O C115 H11P 109.5 . .
H11O C115 H11Q 109.5 . .
H11P C115 H11Q 109.5 . .
N2 C116 H11R 109.5 . .
N2 C116 H11S 109.5 . .
N2 C116 H11T 109.5 . .
H11R C116 H11S 109.5 . .
H11R C116 H11T 109.5 . .
H11S C116 H11T 109.5 . .
O32 C117 N2 105(3) . .
O32 C117 H117 127.6 . .
N2 C117 H117 127.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag1A 0.946(17) .
Ag1 Ag14 2.863(2) 3_666
Ag1 S10 2.489(5) .
Ag1 S11 2.603(4) .
Ag1 O12 2.491(14) .
Ag1 O46 2.477(11) .
Ag1A Ag2 2.747(18) .
Ag1A Mo1 3.186(16) .
Ag1A S10 2.046(16) .
Ag1A O12 2.52(2) .
Ag1A O46 2.264(19) .
Ag2 Ag3 3.142(2) .
Ag2 Ag40 3.2065(18) .
Ag2 S8 2.461(4) .
Ag2 S10 2.407(5) .
Ag2 O37 2.541(9) .
Ag3 Ag4 3.058(2) .
Ag3 Ag31 3.255(2) .
Ag3 S10 2.441(4) .
Ag3 S14 2.536(5) .
Ag3 O34 2.458(14) .
Ag4 Ag5 3.076(2) .
Ag4 Ag6 3.2410(18) .
Ag4 Ag39 3.3038(18) 3_666
Ag4 S14 2.570(4) .
Ag4 S22 2.395(4) .
Ag4 O35 2.340(11) .
Ag5 Ag37 2.8523(19) 3_666
Ag5 S22 2.400(5) .
Ag5 S25 2.722(5) 3_666
Ag5 O25 2.252(11) .
Ag6 Ag7 2.7201(16) .
Ag6 Ag8 3.2968(15) .
Ag6 Ag37 2.9090(16) 3_666
Ag6 Ag38 2.8920(15) .
Ag6 Ag39 2.7424(14) 3_666
Ag6 O28 2.490(11) .
Ag6 O35 2.432(10) .
Ag6 O53 2.357(10) .
Ag7 Ag37 2.6588(17) 3_666
Ag7 Ag38 2.7954(15) .
Ag7 Ag38 2.8465(14) 3_666
Ag7 Ag39 2.8882(15) .
Ag7 O47 2.284(10) 3_666
Ag7 O52 2.309(10) .
Ag8 Ag11 3.3289(17) .
Ag8 Ag30 2.9816(17) .
Ag8 Ag31 2.9681(17) .
Ag8 S14 2.476(4) .
Ag8 S17 2.557(4) .
Ag8 O28 2.454(11) .
Ag8 O53 2.437(10) .
Ag9 Ag22 3.1263(19) 3_666
Ag9 Ag24 3.143(2) 3_666
Ag9 Ag25 3.1818(17) 3_666
Ag9 S12 2.511(4) 3_666
Ag9 S23 2.487(4) .
Ag9 O27 2.424(11) .
Ag10 Ag18 3.0106(19) 3_666
Ag10 Ag20 2.9822(18) 3_666
Ag10 Ag37 3.3621(18) 3_666
Ag10 S23 2.476(4) .
Ag10 S25 2.488(5) 3_666
Ag10 O25 2.454(11) .
Ag10 O42 2.515(10) 3_666
Ag11 Ag12 3.2245(18) .
Ag11 Ag32 3.2766(17) .
Ag11 S13 2.486(4) 3_666
Ag11 S17 2.585(4) .
Ag11 O28 2.568(11) .
Ag12 Ag13 3.1892(17) .
Ag12 Ag32 2.9118(17) .
Ag12 S13 2.444(4) 3_666
Ag12 S19 2.454(4) .
Ag13 Ag25 3.0835(19) 3_666
Ag13 Ag26 2.833(2) 3_666
Ag13 S11 2.621(4) 3_666
Ag13 S13 2.550(4) 3_666
Ag13 O33 2.413(16) .
Ag13 O57 2.466(10) .
Ag14 Ag1 2.862(2) 3_666
Ag14 Ag15 3.100(2) .
Ag14 S11 2.450(4) 3_666
Ag14 S22 2.445(4) 3_666
Ag14 O50 2.425(10) .
Ag15 Ag17 3.006(2) .
Ag15 S21 2.389(5) .
Ag15 O23 2.406(15) .
Ag15 O57 2.211(10) .
Ag16 Ag17 2.8999(19) .
Ag16 Ag18 3.286(2) .
Ag16 S21 2.415(5) .
Ag16 S25 2.413(5) .
Ag17 Ag33 3.0020(18) .
Ag17 S4 2.428(4) .
Ag17 S21 2.427(5) .
Ag18 Ag10 3.0106(19) 3_666
Ag18 Ag19 3.1461(19) .
Ag18 Ag20 2.9306(19) .
Ag18 S24 2.468(4) .
Ag18 S25 2.434(4) .
Ag18 O55 2.398(10) .
Ag19 Ag35 3.259(2) .
Ag19 S4 2.505(4) .
Ag19 S24 2.513(4) .
Ag19 O17 2.464(14) .
Ag19 O19 2.600(16) .
Ag20 Ag10 2.9824(18) 3_666
Ag20 Ag21 3.3300(18) .
Ag20 Ag22 3.2885(19) .
Ag20 S23 2.508(4) 3_666
Ag20 S24 2.471(4) .
Ag20 O43 2.422(10) .
Ag21 Ag23 2.9961(19) .
Ag21 S2 2.458(5) .
Ag21 S24 2.473(5) .
Ag21 O15 2.519(14) .
Ag21 O16 2.526(17) .
Ag22 Ag9 3.1263(19) 3_666
Ag22 Ag24 3.110(2) .
Ag22 S7 2.448(5) .
Ag22 S23 2.501(5) 3_666
Ag22 O31 2.390(13) .
Ag23 Ag36 2.9241(18) .
Ag23 Ag40 3.1157(19) .
Ag23 S2 2.455(4) .
Ag23 S7 2.467(4) .
Ag23 O43 2.372(10) .
Ag24 Ag9 3.143(2) 3_666
Ag24 Ag40 3.1555(17) .
Ag24 S7 2.427(4) .
Ag24 S12 2.420(4) .
Ag25 Ag9 3.1818(17) 3_666
Ag25 Ag13 3.0835(19) 3_666
Ag25 Ag26 3.1099(19) .
Ag25 S12 2.618(4) .
Ag25 S13 2.476(4) .
Ag25 O27 2.505(11) 3_666
Ag25 O47 2.363(9) .
Ag26 Ag13 2.833(2) 3_666
Ag26 S11 2.452(5) .
Ag26 S12 2.431(5) .
Ag26 O46 2.435(9) .
Ag27 Ag35 3.254(2) .
Ag27 S2 2.479(4) .
Ag27 S20 2.469(5) .
Ag27 O1 2.43(3) .
Ag27 O18 2.543(19) .
Ag28 Ag31 3.2781(19) .
Ag28 Ag36 3.2147(19) .
Ag28 S8 2.454(4) .
Ag28 S16 2.517(4) .
Ag28 O1A 2.53(3) .
Ag28 O7 2.492(12) .
Ag29 Ag30 3.1912(18) .
Ag29 Ag34 3.3223(18) .
Ag29 S16 2.422(4) .
Ag29 S20 2.452(5) .
Ag29 O40 2.510(10) .
Ag30 Ag31 2.9897(17) .
Ag30 S16 2.475(4) .
Ag30 S17 2.476(4) .
Ag30 O60 2.486(9) .
Ag31 S14 2.445(4) .
Ag31 S16 2.459(4) .
Ag31 O36 2.510(10) .
Ag32 Ag34 3.0756(17) .
Ag32 S17 2.455(4) .
Ag32 S19 2.467(4) .
Ag32 O5 2.583(10) .
Ag33 Ag34 3.1291(17) .
Ag33 Ag35 3.0148(19) .
Ag33 S4 2.578(4) .
Ag33 S19 2.530(4) .
Ag33 O58 2.558(11) .
Ag33 O59 2.440(9) .
Ag34 Ag35 2.9574(18) .
Ag34 S19 2.509(4) .
Ag34 S20 2.507(5) .
Ag34 O60 2.447(10) .
Ag35 S4 2.469(5) .
Ag35 S20 2.467(4) .
Ag36 Ag40 3.0786(18) .
Ag36 S2 2.508(5) .
Ag36 S8 2.453(4) .
Ag37 Ag5 2.8523(19) 3_666
Ag37 Ag6 2.9090(16) 3_666
Ag37 Ag7 2.6587(17) 3_666
Ag37 Ag10 3.3621(18) 3_666
Ag37 Ag38 2.8665(15) .
Ag37 Ag39 2.6880(16) .
Ag37 O25 2.421(11) 3_666
Ag37 O42 2.306(10) .
Ag37 O48 2.379(10) .
Ag38 Ag7 2.8466(14) 3_666
Ag38 Ag39 2.8526(15) 3_666
Ag38 Ag39 2.9804(15) .
Ag38 O38 2.350(9) .
Ag38 O51 2.341(9) .
Ag39 Ag4 3.3036(18) 3_666
Ag39 Ag6 2.7424(14) 3_666
Ag39 Ag38 2.8526(15) 3_666
Ag39 O45 2.334(10) 3_666
Ag39 O50 2.311(10) .
Ag40 S7 2.608(4) .
Ag40 S8 2.648(4) .
Ag40 O37 2.495(10) .
Mo1 O37 2.162(9) .
Mo1 O38 2.074(9) .
Mo1 O44 2.204(10) .
Mo1 O45 1.778(10) .
Mo1 O46 1.769(9) .
Mo1 O47 1.776(9) .
Mo2 O35 1.749(10) .
Mo2 O36 1.743(10) .
Mo2 O37 1.853(9) .
Mo2 O38 2.227(9) .
Mo2 O39 1.956(9) .
Mo2 O41 2.293(9) .
Mo3 O25 1.810(11) .
Mo3 O26 1.723(11) .
Mo3 O27 1.742(12) .
Mo3 O28 1.773(12) .
Mo4 O39 1.956(9) .
Mo4 O51 2.241(8) .
Mo4 O53 1.759(10) .
Mo4 O56 2.193(10) .
Mo4 O58 1.825(10) .
Mo4 O60 1.759(9) .
Mo5 O48 1.746(9) .
Mo5 O49 1.956(9) .
Mo5 O51 2.182(10) .
Mo5 O55 1.741(11) .
Mo5 O56 2.353(9) .
Mo5 O59 1.862(9) .
Mo6 O39 2.173(9) .
Mo6 O40 1.739(10) .
Mo6 O41 1.935(9) .
Mo6 O49 2.197(9) .
Mo6 O54 1.728(10) .
Mo6 O56 1.937(9) .
Mo7 O38 2.163(9) .
Mo7 O41 2.219(9) .
Mo7 O42 1.757(10) .
Mo7 O43 1.765(9) .
Mo7 O44 1.832(10) .
Mo7 O49 1.988(9) .
Mo8 O50 1.765(9) .
Mo8 O51 2.046(9) .
Mo8 O52 1.778(11) .
Mo8 O57 1.798(10) .
Mo8 O58 2.208(9) .
Mo8 O59 2.164(10) .
S1 S1A 0.798(15) .
S1 O1 1.421(9) .
S1 O2 1.19(3) .
S1 O2A 1.431(9) .
S1 O3 1.432(9) .
S1 C129 1.78(2) .
S1A F2A 2.13(3) .
S1A O1A 1.46(3) .
S1A O2 1.39(3) .
S1A O2A 1.31(2) .
S1A O3 1.410(18) .
S1A C129 1.69(2) .
S2 C37 1.860(16) .
S3 O16 1.426(8) .
S3 O17 1.432(8) .
S3 O18 1.479(9) .
S3 C128 1.62(2) .
S4 C55 1.85(2) .
S5 O19 1.440(16) .
S5 O20 1.448(16) .
S5 O21 1.432(17) .
S5 C131 1.78(3) .
S6 O13 1.451(18) .
S6 O14 1.426(16) .
S6 O15 1.444(15) .
S6 C127 1.82(3) .
S7 C19 1.843(16) .
S8 C31 1.842(15) .
S9 O10 1.442(13) .
S9 O11 1.428(16) .
S9 O12 1.429(15) .
S9 C133 1.87(3) .
S10 C1 1.84(3) .
S11 Ag13 2.621(4) 3_666
S11 Ag14 2.450(4) 3_666
S11 C13 1.841(16) .
S12 Ag9 2.511(4) 3_666
S12 C26 1.82(2) .
S13 Ag11 2.486(4) 3_666
S13 Ag12 2.444(4) 3_666
S13 Ag13 2.550(4) 3_666
S13 C91 1.850(15) .
S14 C67 1.835(17) .
S15 O7 1.449(14) .
S15 O8 1.366(15) .
S15 O9 1.500(16) .
S15 C134 1.83(2) .
S16 C73 1.852(14) .
S17 C62 1.840(14) .
S18 O4 1.462(11) .
S18 O5 1.434(12) .
S18 O6 1.443(12) .
S18 C130 1.837(16) .
S19 C49 1.843(15) .
S20 C43 1.86(2) .
S21 C79 1.92(3) .
S22 Ag14 2.445(4) 3_666
S22 C7 1.787(19) .
S23 Ag20 2.508(4) 3_666
S23 Ag22 2.501(5) 3_666
S23 C103 1.848(19) .
S24 C97 1.841(18) .
S25 Ag5 2.722(5) 3_666
S25 Ag10 2.488(5) 3_666
S25 C85 1.852(17) .
S26 O22 1.36(2) .
S26 O23 1.426(17) .
S26 O24 1.394(19) .
S26 C132 1.86(3) .
F1 F1A 1.13(5) .
F1 C129 1.44(6) .
F1A F2 1.15(4) .
F1A C129 1.444(10) .
F2 F2A 1.33(4) .
F2 C129 1.23(4) .
F2A C129 1.449(10) .
F3 C129 1.438(10) .
F4 C132 1.22(3) .
F5 C132 1.32(3) .
F6 C132 1.31(3) .
F7 C131 1.31(4) .
F8 C131 1.41(4) .
F9 C131 1.27(3) .
F10 C130 1.332(19) .
F11 C130 1.31(2) .
F12 C130 1.31(2) .
F13 C128 1.440(10) .
F14 C128 1.437(10) .
F15 C128 1.446(10) .
F16 C127 1.29(3) .
F17 C127 1.37(4) .
F18 C127 1.30(4) .
F19 C133 1.24(3) .
F20 C133 1.32(3) .
F21 C133 1.33(3) .
F22 C134 1.35(2) .
F23 C134 1.31(2) .
F24 C134 1.32(2) .
O2 O2A 0.56(4) .
O25 Ag37 2.421(11) 3_666
O27 Ag25 2.505(11) 3_666
O31 C111 1.19(3) .
O33 C118 1.22(3) .
O34 C112 1.24(3) .
O42 Ag10 2.515(10) 3_666
O45 Ag39 2.334(10) 3_666
O47 Ag7 2.284(10) 3_666
N1 C109 1.36(4) .
N1 C110 1.46(4) .
N1 C111 1.31(3) .
N3 C112 1.37(3) .
N3 C113 1.47(3) .
N3 C114 1.44(3) .
N4 C118 1.31(3) .
N4 C119 1.44(4) .
N4 C120 1.445(10) .
C1 H1 0.9800 .
C1 C2 1.30(4) .
C1 C6 1.51(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.57(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.43(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.38(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.50(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7 0.9800 .
C7 C8 1.46(3) .
C7 C12 1.58(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.52(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.49(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.50(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.52(2) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13 0.9800 .
C13 C14 1.50(2) .
C13 C18 1.50(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.52(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.45(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.52(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.50(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19 0.9800 .
C19 C20 1.53(3) .
C19 C24 1.52(2) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.51(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.51(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C23 1.49(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.55(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.44(5) .
C25 C30 1.56(4) .
C26 H26 0.9800 .
C26 C27 1.51(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C29 1.557(10) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.54(5) .
C28 C30 1.42(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31 0.9800 .
C31 C32 1.52(3) .
C31 C36 1.45(3) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.53(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.43(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 C35 1.52(4) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.58(3) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37 0.9800 .
C37 C38 1.48(3) .
C37 C42 1.46(3) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 C39 1.56(3) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C40 1.50(4) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 C41 1.46(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.58(3) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43 0.9800 .
C43 C44 1.30(4) .
C43 C48 1.43(4) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 C45 1.58(3) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 C46 1.46(4) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 C47 1.38(4) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 C48 1.50(3) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49 0.9800 .
C49 C50 1.54(2) .
C49 C54 1.53(2) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 C51 1.50(2) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 C52 1.54(3) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C52 C53 1.47(3) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 C54 1.55(2) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 H55 0.9800 .
C55 C56 1.38(4) .
C55 C60 1.51(4) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C56 C57 1.57(3) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C57 C58 1.44(4) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C58 C59 1.31(4) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 C60 1.50(3) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C61 C62 1.54(2) .
C61 C66 1.53(2) .
C62 H62 0.9800 .
C62 C63 1.51(2) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C63 C64 1.54(2) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C64 C65 1.57(3) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C65 C66 1.52(2) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 H67 0.9800 .
C67 C68 1.52(2) .
C67 C72 1.53(3) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C68 C69 1.54(3) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C69 C70 1.50(3) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C70 C71 1.53(3) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C71 C72 1.55(2) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 H73 0.9800 .
C73 C74 1.50(3) .
C73 C78 1.53(3) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C74 C75 1.55(2) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C75 C76 1.51(4) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C76 C77 1.46(3) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C77 C78 1.54(3) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 H79 0.9800 .
C79 C80 1.41(4) .
C79 C84 1.48(4) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C80 C81 1.58(3) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C81 C82 1.49(4) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C82 C83 1.43(4) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C83 C84 1.58(3) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 H85 0.9800 .
C85 C86 1.51(3) .
C85 C90 1.50(3) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C86 C87 1.56(3) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C87 C88 1.47(3) .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C88 C89 1.53(3) .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C89 C90 1.54(3) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 H91 0.9800 .
C91 C92 1.54(2) .
C91 C96 1.48(2) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C92 C93 1.51(2) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C93 C94 1.49(3) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C94 C95 1.53(3) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C95 C96 1.53(2) .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
C97 H97 0.9800 .
C97 C98 1.40(3) .
C97 C102 1.45(3) .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C98 C99 1.56(3) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C99 C100 1.52(3) .
C100 H10C 0.9700 .
C100 H10D 0.9700 .
C100 C101 1.56(3) .
C101 H10E 0.9700 .
C101 H10F 0.9700 .
C101 C102 1.53(3) .
C102 H10G 0.9700 .
C102 H10H 0.9700 .
C103 H103 0.9800 .
C103 C104 1.43(3) .
C103 C108 1.46(3) .
C104 H10I 0.9700 .
C104 H10J 0.9700 .
C104 C105 1.53(3) .
C105 H10K 0.9700 .
C105 H10L 0.9700 .
C105 C106 1.46(4) .
C106 H10M 0.9700 .
C106 H10N 0.9700 .
C106 C107 1.59(5) .
C107 H10O 0.9700 .
C107 H10P 0.9700 .
C107 C108 1.53(3) .
C108 H10Q 0.9700 .
C108 H10R 0.9700 .
C109 H10S 0.9600 .
C109 H10T 0.9600 .
C109 H10U 0.9600 .
C110 H11C 0.9600 .
C110 H11D 0.9600 .
C110 H11E 0.9600 .
C111 H111 0.9300 .
C112 H112 0.9300 .
C113 H11F 0.9600 .
C113 H11G 0.9600 .
C113 H11H 0.9600 .
C114 H11I 0.9600 .
C114 H11J 0.9600 .
C114 H11K 0.9600 .
C118 H118 0.9300 .
C119 H11L 0.9600 .
C119 H11M 0.9600 .
C119 H11N 0.9600 .
C120 H12C 0.9600 .
C120 H12D 0.9600 .
C120 H12E 0.9600 .
O29 H29 0.8200 .
O29 C123 1.42(4) .
C121 H12F 0.9600 .
C121 H12G 0.9600 .
C121 H12H 0.9600 .
C121 C122 1.60(6) .
C122 H12I 0.9700 .
C122 H12J 0.9700 .
C122 C123 1.39(4) .
C123 H12K 0.9700 .
C123 H12L 0.9700 .
O30 H30 0.8200 .
O30 C126 1.42(3) .
C124 H12M 0.9600 .
C124 H12N 0.9600 .
C124 H12O 0.9600 .
C124 C125 1.57(3) .
C125 H12P 0.9700 .
C125 H12Q 0.9700 .
C125 C126 1.46(3) .
C126 H12R 0.9700 .
C126 H12S 0.9700 .
O32 C117 1.249(10) .
N2 C115 1.541(10) .
N2 C116 1.548(10) .
N2 C117 1.537(10) .
C115 H11O 0.9600 .
C115 H11P 0.9600 .
C115 H11Q 0.9600 .
C116 H11R 0.9600 .
C116 H11S 0.9600 .
C116 H11T 0.9600 .
C117 H117 0.9300 .
