#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:16:15 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/41/7224197.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_7224197
loop_
_publ_author_name
'Helttunen, Kaisa'
'Nissinen, Maija'
_publ_section_title
;
 Inverted molecular cups: 1-D and 2-D Ag(i) coordination polymers from
 resorcinarene bis-thiacrowns
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4944
_journal_paper_doi               10.1039/C6CE00243A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C142 H192 Ag5 F15 O26 S8, 5.5(C2 H6 O), O'
_chemical_formula_sum            'C153 H227 Ag5 F15 O32.5 S8'
_chemical_formula_weight         3667.16
_chemical_name_common
;
n-Ag5[C-pentyl tetramethoxy resorcinarene bis-thiacrown]2[trifluoroacetate]5 ethanol solvate hydrate
;
_chemical_name_systematic
'n-Ag5[C-pentyl tetramethoxy resorcinarene bis-thiacrown]2[trifluoroacetate]5 ethanol solvate hydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2016-01-25 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.255(2)
_cell_angle_beta                 98.785(2)
_cell_angle_gamma                106.258(3)
_cell_formula_units_Z            2
_cell_length_a                   17.7963(6)
_cell_length_b                   20.7997(6)
_cell_length_c                   24.3087(5)
_cell_measurement_reflns_used    17752
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.0270
_cell_measurement_theta_min      3.8940
_cell_volume                     8504.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details
;
  1 omega -112.00  -14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000 -180.0000 98

  2 omega  -70.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   57.0000  -30.0000 100

  3 omega  -93.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  125.0000   30.0000 91

  4 omega   30.00   91.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000  -60.0000 61

  5 omega   30.00   91.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000  120.0000 61

  6 omega   24.00  101.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000  -60.0000 77

  7 omega   40.00   91.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000 -120.0000 51

  8 omega   78.00  177.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   30.0000  -90.0000 99

  9 omega   52.00  122.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601 -125.0000  -90.0000 70

 10 omega   32.00   91.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000   60.0000 59

 11 omega   30.00   88.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000    0.0000 58

 12 omega   44.00  108.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000    0.0000 64

 13 omega   36.00  134.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -77.0000   60.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0759951000
_diffrn_orient_matrix_UB_12      0.0187526000
_diffrn_orient_matrix_UB_13      0.0071545000
_diffrn_orient_matrix_UB_21      -0.0452209000
_diffrn_orient_matrix_UB_22      -0.0750541000
_diffrn_orient_matrix_UB_23      -0.0009392000
_diffrn_orient_matrix_UB_31      0.0235565000
_diffrn_orient_matrix_UB_32      0.0035453000
_diffrn_orient_matrix_UB_33      0.0639631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52066
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.578
_diffrn_reflns_theta_min         3.304
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             3806
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, ethanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.390
_refine_diff_density_min         -2.023
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.00028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1997
_refine_ls_number_reflns         32678
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1327P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20529
_reflns_number_total             32678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00243a2.cif
_cod_data_source_block           3-A
_cod_depositor_comments
'Adding full bibliography for 7224194--7224197.cif.'
_cod_original_cell_volume        8504.8(4)
_cod_original_formula_sum        'C153 H227 Ag5 F15 O32.50 S8'
_cod_database_code               7224197
_shelxl_version_number           2014/6
_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.
;
_reflns_odcompleteness_completeness 98.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Shared sites
{C61, C61B}
3. Restrained distances
 F11-C74
 1.39 with sigma of 0.02
 C52A-C53A = C54A-C53A = C54A-C55A = C56A-C55A
 1.54 with sigma of 0.02
 O109-C110
 1.43 with sigma of 0.02
 C111-C110
 1.54 with sigma of 0.02
 C113-C114
 1.54 with sigma of 0.02
 C113-O112
 1.43 with sigma of 0.02
 C104-C105
 1.54 with sigma of 0.02
 O103-C104
 1.43 with sigma of 0.02
 C101-O100
 1.43 with sigma of 0.02
 C101-C102
 1.54 with sigma of 0.02
 C116-O117
 1.43 with sigma of 0.02
 C115-C116
 1.54 with sigma of 0.02
 C55B-C54A = C56A-C55B
 1.54 with sigma of 0.02
 C66A-C65A = C65A-C64A
 1.54 with sigma of 0.02
 C66B-C65A
 1.54 with sigma of 0.02
 F10-C74 = F12-C74
 1.39 with sigma of 0.02
 O106-C107
 1.43 with sigma of 0.02
 C108-C107
 1.54 with sigma of 0.02
 O109-C111
 2.42 with sigma of 0.02
 O103-C105
 2.42 with sigma of 0.02
 O100-C102
 2.42 with sigma of 0.02
 O106-C108
 2.42 with sigma of 0.02
 O112-C114
 2.42 with sigma of 0.02
 C115-O117
 2.42 with sigma of 0.02
 C59B-C60B
 1.54 with sigma of 0.02
 C58-C59B
 1.54 with sigma of 0.02
 C58-C59 = C60-C59 = C58-C57
 1.54 with sigma of 0.02
 C61-C60B = C61-C60
 1.54 with sigma of 0.02
 C61B-C60B
 1.54 with sigma of 0.02
 O1-C33 \\sim O1-C33B
 with sigma of 0.02
 C33-C34 \\sim C33B-C34
 with sigma of 0.02
4. Rigid bond restraints
 C52A, C53A, C54A, C55A, C55B, C56A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66A, C66B, C65A, C64A, C63A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F12, F11, F10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C108, C107, O106
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O100, C101, C102
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C111, C110, O109
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O112, C113, C114
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C105, C104, O103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C115, C116, O117
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59B, C59, C60B, C60, C61, C58, C61B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C52A \\sim C53A \\sim C54A \\sim C55A \\sim C55B \\sim C56A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C66A \\sim C66B \\sim C65A \\sim C64A \\sim C63A: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
F12 \\sim F11 \\sim F10: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C108 \\sim C107 \\sim O106: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O100 \\sim C101 \\sim C102: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C111 \\sim C110 \\sim O109: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O112 \\sim C113 \\sim C114: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C105 \\sim C104 \\sim O103: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O117 \\sim C116 \\sim C115: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C61 \\sim C60 \\sim C60B \\sim C59 \\sim C59B \\sim C58 \\sim C61B: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C114) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C102) \\sim Ueq, Uanis(C101) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O118) \\sim Ueq, Uanis(O119) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C33B) = Uanis(C33)
Uanis(C61) = Uanis(C61B)
Uanis(C66B) = Uanis(C66A)
6. Others
 Sof(H34C)=Sof(H34D)=Sof(C33B)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H34A)=Sof(H34B)=FVAR(1)
 Sof(H54E)=Sof(H54F)=Sof(H56G)=Sof(H56H)=Sof(H56I)=Sof(C55B)=Sof(H55E)=
 Sof(H55F)=1-FVAR(2)
 Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(H56D)=Sof(H56E)=
 Sof(H56F)=FVAR(2)
 Sof(H58C)=Sof(H58D)=Sof(H65E)=Sof(H65F)=Sof(C59B)=Sof(H59E)=Sof(H59F)=
 Sof(C60B)=Sof(H60E)=Sof(H60F)=Sof(C61B)=Sof(H61G)=Sof(H61H)=Sof(H61I)=
 Sof(C66B)=Sof(H66G)=Sof(H66H)=Sof(H66I)=1-FVAR(3)
 Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66D)=
 Sof(H66E)=Sof(H66F)=FVAR(3)
 Fixed Sof: O117(0.5) H117(0.5) C115(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
 C116(0.5) H11D(0.5) H11E(0.5) O118(0.5) O119(0.5)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28), C7A(H7A), C14A(H14A), C21A(H21A),
 C28A(H28A)
7.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C34(H34C,H34D), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
  C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,
 H50B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C57(H57A,H57B), C58(H58A,H58B), C58(H58C,H58D), C59(H59A,H59B), C60(H60A,H60B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C33A(H33C,
 H33D), C34A(H34E,H34F), C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D),
 C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,
 H42D), C43A(H43C,H43D), C44A(H44C,H44D), C45A(H45C,H45D), C46A(H46C,H46D),
 C47A(H47C,H47D), C48A(H48C,H48D), C49A(H49C,H49D), C50A(H50C,H50D), C52A(H52C,
 H52D), C53A(H53C,H53D), C54A(H54C,H54D), C54A(H54E,H54F), C55A(H55C,H55D),
 C57A(H57C,H57D), C58A(H58E,H58F), C59A(H59C,H59D), C60A(H60C,H60D), C62A(H62C,
 H62D), C63A(H63C,H63D), C64A(H64C,H64D), C65A(H65C,H65D), C65A(H65E,H65F),
 C33B(H33E,H33F), C55B(H55E,H55F), C59B(H59E,H59F), C60B(H60E,H60F), C107(H10A,
 H10B), C116(H11D,H11E), C110(H11F,H11G), C113(H11K,H11L), C101(H10F,H10G),
 C104(H10K,H10L)
7.c Me refined with riding coordinates:
 C61(H61A,H61B,H61C), C56A(H56D,H56E,H56F), C56A(H56G,H56H,H56I), C61A(H61D,
 H61E,H61F), C66A(H66D,H66E,H66F), C61B(H61G,H61H,H61I), C66B(H66G,H66H,H66I),
 C108(H10C,H10D,H10E), C115(H11A,H11B,H11C), C105(H10M,H10N,H10O)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26),
 C2A(H2A), C5A(H5A), C9A(H9A), C12A(H12A), C16A(H16A), C19A(H19A), C23A(H23A),
 C26A(H26A)
7.e Tetrahedral OH refined with riding coordinates:
 O106(H106), O117(H117), O109(H109), O112(H112), O100(H100), O103(H103)
7.f Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C), C66(H66A,H66B,H66C),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C32A(H32D,
 H32E,H32F), C51A(H51D,H51E,H51F), C111(H11H,H11I,H11J), C114(H11M,H11N,H11O),
 C102(H10H,H10I,H10J)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.43242(3) 0.27912(3) 0.59150(2) 0.05297(16) Uani 1 1 d . . . . .
Ag2 Ag 0.51768(3) 0.38028(3) 0.78567(3) 0.05705(17) Uani 1 1 d . . . . .
Ag3 Ag 0.51828(3) 0.09655(3) 0.58819(2) 0.05023(15) Uani 1 1 d . . . . .
Ag4 Ag 0.35980(3) 0.08577(3) 0.65230(2) 0.04756(14) Uani 1 1 d . . . . .
Ag5 Ag 1.43978(3) 0.40465(3) 0.93277(2) 0.04782(14) Uani 1 1 d . . . . .
S1 S 0.32108(8) 0.18317(8) 0.61762(7) 0.0414(4) Uani 1 1 d . . . . .
S2 S 0.39988(9) 0.31559(9) 0.82484(8) 0.0508(4) Uani 1 1 d . . . . .
S3 S -0.33465(9) 0.14282(9) 0.57786(9) 0.0549(5) Uani 1 1 d . . . . .
S4 S -0.41245(8) -0.12024(8) 0.47928(7) 0.0446(4) Uani 1 1 d . . . . .
F1 F 0.2738(4) 0.3767(4) 0.4528(3) 0.112(2) Uani 1 1 d . . . . .
F2 F 0.3865(5) 0.4246(5) 0.4319(4) 0.142(3) Uani 1 1 d . . . . .
F3 F 0.3188(5) 0.3291(5) 0.3923(3) 0.126(3) Uani 1 1 d . . . . .
F4 F 0.3734(4) 0.4659(5) 0.6159(4) 0.131(3) Uani 1 1 d . . . . .
F5 F 0.4915(5) 0.5292(3) 0.6381(3) 0.107(2) Uani 1 1 d . . . . .
F6 F 0.4675(4) 0.4461(3) 0.5781(2) 0.0867(17) Uani 1 1 d . . . . .
F7 F 0.5554(4) 0.0944(3) 0.8174(2) 0.0847(16) Uani 1 1 d . . . . .
F8 F 0.5762(3) 0.2012(3) 0.8152(2) 0.0696(13) Uani 1 1 d . . . . .
F9 F 0.6531(3) 0.1536(3) 0.7815(2) 0.0788(16) Uani 1 1 d . . . . .
F10 F 0.4521(3) -0.1414(3) 0.6414(3) 0.0766(14) Uani 1 1 d D U . . .
F11 F 0.3328(4) -0.1450(3) 0.6482(4) 0.132(3) Uani 1 1 d D U . . .
F12 F 0.3673(4) -0.1541(3) 0.5702(3) 0.106(2) Uani 1 1 d D U . . .
F13 F 1.5666(3) 0.6339(2) 0.8576(2) 0.0664(12) Uani 1 1 d . . . . .
F14 F 1.6211(3) 0.6238(2) 0.9406(2) 0.0665(12) Uani 1 1 d . . . . .
F15 F 1.6706(3) 0.5989(3) 0.8711(2) 0.0725(14) Uani 1 1 d . . . . .
O1 O 0.1519(2) 0.0855(3) 0.6033(2) 0.0524(12) Uani 1 1 d . . . . .
O2 O -0.1322(3) 0.0103(3) 0.5399(2) 0.0505(12) Uani 1 1 d . . . . .
O3 O 0.2842(3) 0.1875(3) 0.8638(2) 0.0549(13) Uani 1 1 d . . . . .
O4 O 0.3018(2) 0.0157(2) 0.73018(19) 0.0435(10) Uani 1 1 d . . . . .
O5 O -0.1821(3) 0.1506(3) 0.7152(3) 0.0735(18) Uani 1 1 d . . . . .
O6 O 0.1045(3) 0.2464(2) 0.7406(3) 0.0583(14) Uani 1 1 d . . . . .
O7 O -0.3159(2) -0.1344(3) 0.5912(2) 0.0512(12) Uani 1 1 d . . . . .
O8 O -0.3386(3) -0.0031(3) 0.7539(3) 0.0639(16) Uani 1 1 d . . . . .
O9 O 0.3471(4) 0.3127(4) 0.5216(3) 0.0770(18) Uani 1 1 d . . . . .
O10 O 0.4484(4) 0.3312(3) 0.4754(3) 0.0794(19) Uani 1 1 d . . . . .
O11 O 0.4233(4) 0.3607(3) 0.6618(3) 0.0820(19) Uani 1 1 d . . . . .
O12 O 0.5100(4) 0.4479(3) 0.7149(3) 0.0742(17) Uani 1 1 d . . . . .
O13 O 0.5510(3) 0.1293(3) 0.6876(2) 0.0655(16) Uani 1 1 d . . . . .
O14 O 0.4527(3) 0.1302(3) 0.7340(2) 0.0663(16) Uani 1 1 d . . . . .
O15 O 0.4765(3) -0.0189(3) 0.6060(2) 0.0565(13) Uani 1 1 d . . . . .
O16 O 0.3571(3) -0.0200(3) 0.6253(2) 0.0584(14) Uani 1 1 d . . . . .
O17 O 1.4905(3) 0.5159(3) 0.9095(2) 0.0572(13) Uani 1 1 d . . . . .
O18 O 1.5669(3) 0.4792(3) 0.8588(2) 0.0636(15) Uani 1 1 d . . . . .
C1 C -0.0731(3) -0.0427(3) 0.6116(3) 0.0394(14) Uani 1 1 d . . . . .
C2 C -0.0038(3) -0.0455(3) 0.6462(3) 0.0373(13) Uani 1 1 d . . . . .
H2 H -0.0083 -0.0777 0.6720 0.045 Uiso 1 1 calc R . . . .
C3 C 0.0720(3) -0.0027(3) 0.6442(3) 0.0360(13) Uani 1 1 d . . . . .
C4 C 0.0772(3) 0.0460(3) 0.6067(3) 0.0375(13) Uani 1 1 d . . . . .
C5 C 0.0100(3) 0.0524(3) 0.5732(3) 0.0408(14) Uani 1 1 d . . . . .
H5 H 0.0144 0.0867 0.5494 0.049 Uiso 1 1 calc R . . . .
C6 C -0.0641(3) 0.0079(3) 0.5749(3) 0.0399(14) Uani 1 1 d . . . . .
C7 C 0.1462(3) -0.0109(3) 0.6803(3) 0.0388(14) Uani 1 1 d . . . . .
H7 H 0.1867 -0.0050 0.6563 0.047 Uiso 1 1 calc R . . . .
C8 C 0.1811(3) 0.0417(3) 0.7300(3) 0.0403(14) Uani 1 1 d . . . . .
C9 C 0.1382(4) 0.0791(3) 0.7536(3) 0.0419(15) Uani 1 1 d . . . . .
H9 H 0.0853 0.0724 0.7379 0.050 Uiso 1 1 calc R . . . .
C10 C 0.1715(3) 0.1265(3) 0.7999(3) 0.0432(15) Uani 1 1 d . . . . .
C11 C 0.2515(4) 0.1361(4) 0.8218(3) 0.0460(16) Uani 1 1 d . . . . .
C12 C 0.2951(4) 0.0983(4) 0.8016(3) 0.0451(16) Uani 1 1 d . . . . .
H12 H 0.3473 0.1035 0.8184 0.054 Uiso 1 1 calc R . . . .
C13 C 0.2593(4) 0.0516(3) 0.7553(3) 0.0422(15) Uani 1 1 d . . . . .
C14 C 0.1251(4) 0.1666(3) 0.8264(3) 0.0475(17) Uani 1 1 d . . . . .
H14 H 0.1557 0.2140 0.8277 0.057 Uiso 1 1 calc R . . . .
C15 C 0.0437(4) 0.1598(3) 0.7913(3) 0.0468(17) Uani 1 1 d . . . . .
C16 C -0.0250(4) 0.1118(4) 0.8004(4) 0.0534(19) Uani 1 1 d . . . . .
H16 H -0.0194 0.0818 0.8270 0.064 Uiso 1 1 calc R . . . .
C17 C -0.1005(4) 0.1059(4) 0.7725(4) 0.059(2) Uani 1 1 d . . . . .
C18 C -0.1063(4) 0.1515(4) 0.7354(4) 0.064(2) Uani 1 1 d . . . . .
C19 C -0.0398(4) 0.1977(4) 0.7220(4) 0.062(2) Uani 1 1 d . . . . .
H19 H -0.0458 0.2262 0.6942 0.075 Uiso 1 1 calc R . . . .
C20 C 0.0351(4) 0.2013(3) 0.7499(4) 0.053(2) Uani 1 1 d . . . . .
C21 C -0.1757(4) 0.0533(4) 0.7823(4) 0.072(3) Uani 1 1 d . . . . .
H21 H -0.2136 0.0780 0.7886 0.087 Uiso 1 1 calc R . . . .
C22 C -0.2139(4) 0.0054(4) 0.7289(4) 0.0536(19) Uani 1 1 d . . . . .
C23 C -0.1692(4) -0.0150(4) 0.6936(3) 0.0480(17) Uani 1 1 d . . . . .
H23 H -0.1143 0.0034 0.7008 0.058 Uiso 1 1 calc R . . . .
C24 C -0.2032(4) -0.0623(3) 0.6474(3) 0.0431(15) Uani 1 1 d . . . . .
C25 C -0.2854(4) -0.0878(3) 0.6365(3) 0.0451(15) Uani 1 1 d . . . . .
C26 C -0.3327(4) -0.0681(4) 0.6703(3) 0.0510(18) Uani 1 1 d . . . . .
H26 H -0.3878 -0.0848 0.6618 0.061 Uiso 1 1 calc R . . . .
C27 C -0.2966(4) -0.0230(4) 0.7172(3) 0.0528(18) Uani 1 1 d . . . . .
C28 C -0.1539(4) -0.0919(4) 0.6129(3) 0.0443(15) Uani 1 1 d . . . . .
H28 H -0.1828 -0.1014 0.5744 0.053 Uiso 1 1 calc R . . . .
C29 C -0.1239(4) 0.0578(4) 0.4984(3) 0.0483(16) Uani 1 1 d . . . . .
H29A H -0.1740 0.0504 0.4741 0.072 Uiso 1 1 calc GR . . . .
H29B H -0.0849 0.0520 0.4769 0.072 Uiso 1 1 calc GR . . . .
H29C H -0.1073 0.1026 0.5163 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.3542(4) -0.0110(4) 0.7675(3) 0.0570(19) Uani 1 1 d . . . . .
H30A H 0.3740 -0.0408 0.7465 0.086 Uiso 1 1 calc GR . . . .
H30B H 0.3257 -0.0353 0.7943 0.086 Uiso 1 1 calc GR . . . .
H30C H 0.3979 0.0252 0.7866 0.086 Uiso 1 1 calc GR . . . .
C31 C 0.1025(5) 0.2799(4) 0.6901(4) 0.059(2) Uani 1 1 d . . . . .
H31A H 0.0854 0.2471 0.6584 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.1547 0.3085 0.6885 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.0662 0.3065 0.6896 0.089 Uiso 1 1 calc GR . . . .
C32 C -0.4229(4) -0.0337(5) 0.7448(4) 0.076(3) Uani 1 1 d . . . . .
H32A H -0.4465 -0.0206 0.7105 0.114 Uiso 1 1 calc GR . . . .
H32B H -0.4446 -0.0193 0.7752 0.114 Uiso 1 1 calc GR . . . .
H32C H -0.4339 -0.0817 0.7425 0.114 Uiso 1 1 calc GR . . . .
C33 C 0.1588(5) 0.1357(5) 0.5656(4) 0.044(2) Uani 0.765(13) 1 d . . P A 1
H33A H 0.1413 0.1721 0.5802 0.053 Uiso 0.765(13) 1 calc R . P A 1
H33B H 0.1246 0.1171 0.5302 0.053 Uiso 0.765(13) 1 calc R . P A 1
C34 C 0.2426(4) 0.1627(4) 0.5562(3) 0.0458(16) Uani 1 1 d . . . . .
H34A H 0.2464 0.2030 0.5368 0.055 Uiso 0.765(13) 1 calc R . P A 1
H34B H 0.2533 0.1299 0.5314 0.055 Uiso 0.765(13) 1 calc R . P A 1
H34C H 0.2171 0.1983 0.5537 0.055 Uiso 0.235(13) 1 calc R . P A 2
H34D H 0.2665 0.1613 0.5231 0.055 Uiso 0.235(13) 1 calc R . P A 2
C35 C 0.2799(4) 0.2220(4) 0.6696(3) 0.0467(17) Uani 1 1 d . . . . .
H35A H 0.2682 0.2621 0.6563 0.056 Uiso 1 1 calc R . . . .
H35B H 0.2311 0.1910 0.6767 0.056 Uiso 1 1 calc R . . . .
C36 C 0.3409(4) 0.2397(4) 0.7220(3) 0.0479(16) Uani 1 1 d . . . . .
H36A H 0.3923 0.2624 0.7126 0.058 Uiso 1 1 calc R . . . .
H36B H 0.3448 0.1988 0.7384 0.058 Uiso 1 1 calc R . . . .
C37 C 0.3207(4) 0.2847(4) 0.7643(3) 0.0489(17) Uani 1 1 d . . . . .
H37A H 0.2726 0.2599 0.7770 0.059 Uiso 1 1 calc R . . . .
H37B H 0.3101 0.3228 0.7462 0.059 Uiso 1 1 calc R . . . .
C38 C 0.4212(4) 0.2399(4) 0.8487(3) 0.0516(18) Uani 1 1 d . . . . .
H38A H 0.4170 0.2094 0.8165 0.062 Uiso 1 1 calc R . . . .
H38B H 0.4756 0.2517 0.8684 0.062 Uiso 1 1 calc R . . . .
C39 C 0.3666(4) 0.2043(4) 0.8867(3) 0.056(2) Uani 1 1 d . . . . .
H39A H 0.3797 0.1633 0.8959 0.068 Uiso 1 1 calc R . . . .
H39B H 0.3765 0.2326 0.9212 0.068 Uiso 1 1 calc R . . . .
C40 C -0.2017(5) 0.1646(5) 0.6603(4) 0.071(3) Uani 1 1 d . . . . .
H40A H -0.1721 0.1475 0.6359 0.085 Uiso 1 1 calc R . . . .
H40B H -0.1918 0.2126 0.6575 0.085 Uiso 1 1 calc R . . . .
C41 C -0.2906(4) 0.1278(4) 0.6461(4) 0.058(2) Uani 1 1 d . . . . .
H41A H -0.3175 0.1423 0.6739 0.069 Uiso 1 1 calc R . . . .
H41B H -0.2983 0.0799 0.6477 0.069 Uiso 1 1 calc R . . . .
C42 C -0.3090(4) 0.0802(4) 0.5360(4) 0.062(2) Uani 1 1 d . . . . .
H42A H -0.3035 0.0957 0.4993 0.074 Uiso 1 1 calc R . . . .
H42B H -0.2580 0.0760 0.5533 0.074 Uiso 1 1 calc R . . . .
C43 C -0.3690(4) 0.0125(3) 0.5293(3) 0.0490(18) Uani 1 1 d . . . . .
H43A H -0.4185 0.0150 0.5077 0.059 Uiso 1 1 calc R . . . .
H43B H -0.3792 -0.0013 0.5658 0.059 Uiso 1 1 calc R . . . .
C44 C -0.3393(3) -0.0395(3) 0.4998(3) 0.0431(15) Uani 1 1 d . . . . .
H44A H -0.2945 -0.0465 0.5244 0.052 Uiso 1 1 calc R . . . .
H44B H -0.3203 -0.0213 0.4667 0.052 Uiso 1 1 calc R . . . .
C45 C -0.4503(4) -0.1434(4) 0.5434(3) 0.0496(18) Uani 1 1 d . . . . .
H45A H -0.4551 -0.1038 0.5632 0.060 Uiso 1 1 calc R . . . .
H45B H -0.5029 -0.1752 0.5341 0.060 Uiso 1 1 calc R . . . .
C46 C -0.3971(4) -0.1742(4) 0.5809(3) 0.0511(17) Uani 1 1 d . . . . .
H46A H -0.4159 -0.1805 0.6162 0.061 Uiso 1 1 calc R . . . .
H46B H -0.4006 -0.2182 0.5639 0.061 Uiso 1 1 calc R . . . .
C47 C 0.1359(4) -0.0814(3) 0.7024(3) 0.0419(15) Uani 1 1 d . . . . .
H47A H 0.1802 -0.0788 0.7320 0.050 Uiso 1 1 calc R . . . .
H47B H 0.0877 -0.0937 0.7185 0.050 Uiso 1 1 calc R . . . .
C48 C 0.1316(4) -0.1365(4) 0.6579(3) 0.0518(18) Uani 1 1 d . . . . .
H48A H 0.0877 -0.1391 0.6280 0.062 Uiso 1 1 calc R . . . .
H48B H 0.1802 -0.1249 0.6422 0.062 Uiso 1 1 calc R . . . .
C49 C 0.1204(5) -0.2047(4) 0.6810(4) 0.063(2) Uani 1 1 d . . . . .
H49A H 0.1158 -0.2379 0.6506 0.076 Uiso 1 1 calc R . . . .
H49B H 0.0709 -0.2166 0.6954 0.076 Uiso 1 1 calc R . . . .
C50 C 0.1872(5) -0.2085(4) 0.7273(4) 0.065(2) Uani 1 1 d . . . . .
H50A H 0.2376 -0.1916 0.7145 0.078 Uiso 1 1 calc R . . . .
H50B H 0.1878 -0.1792 0.7596 0.078 Uiso 1 1 calc R . . . .
C51 C 0.1801(7) -0.2776(5) 0.7450(5) 0.091(3) Uani 1 1 d . . . . .
H51A H 0.1830 -0.3063 0.7140 0.136 Uiso 1 1 calc GR . . . .
H51B H 0.1302 -0.2950 0.7573 0.136 Uiso 1 1 calc GR . . . .
H51C H 0.2227 -0.2759 0.7750 0.136 Uiso 1 1 calc GR . . . .
C52 C 0.1184(4) 0.1516(4) 0.8873(3) 0.0518(18) Uani 1 1 d . . . . .
H52A H 0.0805 0.1078 0.8874 0.062 Uiso 1 1 calc R . . . .
H52B H 0.1696 0.1496 0.9065 0.062 Uiso 1 1 calc R . . . .
C53 C 0.0927(4) 0.2034(4) 0.9191(3) 0.058(2) Uani 1 1 d . . . . .
H53A H 0.1345 0.2456 0.9234 0.069 Uiso 1 1 calc R . . . .
H53B H 0.0460 0.2103 0.8967 0.069 Uiso 1 1 calc R . . . .
C54 C 0.0739(6) 0.1862(5) 0.9755(4) 0.078(3) Uani 1 1 d . . . . .
H54A H 0.1195 0.1766 0.9970 0.094 Uiso 1 1 calc R . . . .
H54B H 0.0299 0.1454 0.9709 0.094 Uiso 1 1 calc R . . . .
C55 C 0.0528(7) 0.2391(7) 1.0089(5) 0.093(4) Uani 1 1 d . . . . .
H55A H 0.0289 0.2189 1.0397 0.111 Uiso 1 1 calc R . . . .
H55B H 0.0133 0.2544 0.9853 0.111 Uiso 1 1 calc R . . . .
C56 C 0.1222(8) 0.2991(5) 1.0320(5) 0.097(4) Uani 1 1 d . . . . .
H56A H 0.1431 0.3222 1.0018 0.146 Uiso 1 1 calc GR . . . .
H56B H 0.1627 0.2844 1.0542 0.146 Uiso 1 1 calc GR . . . .
H56C H 0.1049 0.3290 1.0549 0.146 Uiso 1 1 calc GR . . . .
C57 C -0.1666(5) 0.0136(6) 0.8331(4) 0.089(4) Uani 1 1 d D . . . .
H57A H -0.1224 -0.0046 0.8316 0.107 Uiso 1 1 calc R . . . .
H57B H -0.2141 -0.0241 0.8302 0.107 Uiso 1 1 calc R . . . .
C58 C -0.1530(7) 0.0523(7) 0.8906(4) 0.122(5) Uani 1 1 d D U . . .
H58A H -0.1983 0.0685 0.8941 0.146 Uiso 0.67(3) 1 calc R . P B 1
H58B H -0.1063 0.0908 0.8943 0.146 Uiso 0.67(3) 1 calc R . P B 1
H58C H -0.2030 0.0594 0.8961 0.146 Uiso 0.33(3) 1 calc R . P B 2
H58D H -0.1160 0.0962 0.8894 0.146 Uiso 0.33(3) 1 calc R . P B 2
C59 C -0.141(2) 0.0057(11) 0.9376(9) 0.169(9) Uani 0.67(3) 1 d D U P B 1
H59A H -0.1830 -0.0369 0.9311 0.203 Uiso 0.67(3) 1 calc R . P B 1
H59B H -0.0902 -0.0028 0.9405 0.203 Uiso 0.67(3) 1 calc R . P B 1
C60 C -0.147(2) 0.0464(13) 0.9902(8) 0.179(11) Uani 0.67(3) 1 d D U P B 1
H60A H -0.0977 0.0822 1.0017 0.215 Uiso 0.67(3) 1 calc R . P B 1
H60B H -0.1898 0.0666 0.9822 0.215 Uiso 0.67(3) 1 calc R . P B 1
C61 C -0.1612(18) 0.0010(13) 1.0360(8) 0.269(13) Uani 0.67(3) 1 d D U P B 1
H61A H -0.1646 0.0264 1.0689 0.403 Uiso 0.67(3) 1 calc R . P B 1
H61B H -0.2102 -0.0340 1.0245 0.403 Uiso 0.67(3) 1 calc R . P B 1
H61C H -0.1183 -0.0185 1.0440 0.403 Uiso 0.67(3) 1 calc R . P B 1
C62 C -0.1506(4) -0.1589(3) 0.6345(3) 0.0435(15) Uani 1 1 d . . . . .
H62A H -0.1192 -0.1501 0.6718 0.052 Uiso 1 1 calc R . . . .
H62B H -0.2041 -0.1846 0.6379 0.052 Uiso 1 1 calc R . . . .
C63 C -0.1166(4) -0.2023(4) 0.5996(3) 0.0488(17) Uani 1 1 d . . . . .
H63A H -0.1517 -0.2167 0.5639 0.059 Uiso 1 1 calc R . . . .
H63B H -0.0655 -0.1755 0.5923 0.059 Uiso 1 1 calc R . . . .
C64 C -0.1062(4) -0.2633(4) 0.6275(3) 0.0539(18) Uani 1 1 d . . . . .
H64A H -0.1572 -0.2888 0.6358 0.065 Uiso 1 1 calc R . . . .
H64B H -0.0704 -0.2483 0.6628 0.065 Uiso 1 1 calc R . . . .
C65 C -0.0742(5) -0.3101(4) 0.5942(4) 0.067(2) Uani 1 1 d . . . . .
H65A H -0.1111 -0.3270 0.5596 0.080 Uiso 1 1 calc R . . . .
H65B H -0.0241 -0.2845 0.5846 0.080 Uiso 1 1 calc R . . . .
C66 C -0.0616(7) -0.3688(5) 0.6246(5) 0.082(3) Uani 1 1 d . . . . .
H66A H -0.0213 -0.3527 0.6571 0.123 Uiso 1 1 calc GR . . . .
H66B H -0.0451 -0.3978 0.6003 0.123 Uiso 1 1 calc GR . . . .
H66C H -0.1103 -0.3934 0.6357 0.123 Uiso 1 1 calc GR . . . .
C67 C 0.3833(6) 0.3331(4) 0.4847(4) 0.072(3) Uani 1 1 d . . . . .
C68 C 0.3386(5) 0.3665(6) 0.4412(5) 0.077(3) Uani 1 1 d . . . . .
C69 C 0.4620(5) 0.4208(5) 0.6727(4) 0.069(2) Uani 1 1 d . . . . .
C70 C 0.4483(6) 0.4676(6) 0.6263(5) 0.082(3) Uani 1 1 d . . . . .
C71 C 0.5220(4) 0.1341(4) 0.7289(3) 0.0460(16) Uani 1 1 d . . . . .
C72 C 0.5782(4) 0.1460(4) 0.7852(4) 0.057(2) Uani 1 1 d . . . . .
C73 C 0.4108(4) -0.0442(4) 0.6182(3) 0.0536(18) Uani 1 1 d . . . . .
C74 C 0.3906(4) -0.1198(4) 0.6231(4) 0.063(2) Uani 1 1 d D . . . .
C75 C 1.5476(4) 0.5222(4) 0.8849(3) 0.0455(15) Uani 1 1 d . . . . .
C76 C 1.6028(4) 0.5951(4) 0.8872(3) 0.0520(18) Uani 1 1 d . . . . .
S1A S 0.64833(10) 0.35291(9) 0.81279(8) 0.0482(4) Uani 1 1 d . . . . .
S2A S 0.56934(9) 0.28541(10) 0.58093(8) 0.0525(4) Uani 1 1 d . . . . .
S3A S 1.29421(9) 0.38735(9) 0.93648(8) 0.0460(4) Uani 1 1 d . . . . .
S4A S 1.45096(9) 0.64520(9) 1.03537(8) 0.0491(4) Uani 1 1 d . . . . .
O1A O 0.8299(3) 0.5148(2) 0.8656(2) 0.0469(11) Uani 1 1 d . . . . .
O2A O 1.0922(3) 0.5048(3) 0.9460(2) 0.0563(13) Uani 1 1 d . . . . .
O3A O 0.7162(3) 0.4217(2) 0.6323(2) 0.0483(11) Uani 1 1 d . . . . .
O4A O 0.7373(3) 0.6188(3) 0.7523(2) 0.0510(12) Uani 1 1 d . . . . .
O5A O 1.1640(3) 0.4084(2) 0.7949(2) 0.0479(12) Uani 1 1 d . . . . .
O6A O 0.8756(3) 0.3339(3) 0.7665(3) 0.0591(14) Uani 1 1 d . . . . .
O7A O 1.3286(3) 0.6588(3) 0.9282(2) 0.0515(12) Uani 1 1 d . . . . .
O8A O 1.3346(3) 0.5483(3) 0.7501(2) 0.0652(16) Uani 1 1 d . . . . .
C1A C 1.0747(4) 0.5939(4) 0.8936(3) 0.0464(16) Uani 1 1 d . . . . .
C2A C 1.0248(4) 0.6228(4) 0.8587(3) 0.0468(16) Uani 1 1 d . . . . .
H2A H 1.0480 0.6621 0.8430 0.056 Uiso 1 1 calc R . . . .
C3A C 0.9427(4) 0.5957(3) 0.8462(3) 0.0423(15) Uani 1 1 d . . . . .
C4A C 0.9110(4) 0.5381(3) 0.8722(3) 0.0433(15) Uani 1 1 d . . . . .
C5A C 0.9582(4) 0.5050(4) 0.9041(3) 0.0469(16) Uani 1 1 d . . . . .
H5A H 0.9353 0.4646 0.9182 0.056 Uiso 1 1 calc R . . . .
C6A C 1.0409(4) 0.5339(4) 0.9144(3) 0.0460(15) Uani 1 1 d . . . . .
C7A C 0.8868(4) 0.6231(3) 0.8070(3) 0.0420(15) Uani 1 1 d . . . . .
H7A H 0.8463 0.6294 0.8280 0.050 Uiso 1 1 calc R . . . .
C8A C 0.8435(4) 0.5716(3) 0.7579(3) 0.0437(15) Uani 1 1 d . . . . .
C9A C 0.8747(4) 0.5225(3) 0.7387(3) 0.0430(15) Uani 1 1 d . . . . .
H9A H 0.9253 0.5226 0.7555 0.052 Uiso 1 1 calc R . . . .
C10A C 0.8339(4) 0.4728(3) 0.6955(3) 0.0450(16) Uani 1 1 d . . . . .
C11A C 0.7580(4) 0.4738(3) 0.6715(3) 0.0437(15) Uani 1 1 d . . . . .
C12A C 0.7252(4) 0.5227(4) 0.6886(3) 0.0453(15) Uani 1 1 d . . . . .
H12A H 0.6750 0.5231 0.6712 0.054 Uiso 1 1 calc R . . . .
C13A C 0.7673(4) 0.5712(3) 0.7319(3) 0.0448(15) Uani 1 1 d . . . . .
C14A C 0.8670(4) 0.4166(4) 0.6776(3) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.8280 0.3743 0.6823 0.066 Uiso 1 1 calc R . . . .
C15A C 0.9449(4) 0.4166(3) 0.7135(3) 0.0495(18) Uani 1 1 d . . . . .
C16A C 1.0174(4) 0.4599(3) 0.7037(3) 0.0488(17) Uani 1 1 d . . . . .
H16A H 1.0157 0.4902 0.6767 0.059 Uiso 1 1 calc R . . . .
C17A C 1.0906(4) 0.4597(3) 0.7320(3) 0.0475(17) Uani 1 1 d . . . . .
C18A C 1.0898(4) 0.4119(3) 0.7717(3) 0.0472(17) Uani 1 1 d . . . . .
C19A C 1.0203(4) 0.3707(4) 0.7854(3) 0.0511(18) Uani 1 1 d . . . . .
H19A H 1.0221 0.3418 0.8135 0.061 Uiso 1 1 calc R . . . .
C20A C 0.9467(4) 0.3736(3) 0.7558(3) 0.0505(19) Uani 1 1 d . . . . .
C21A C 1.1699(4) 0.5058(3) 0.7226(3) 0.0496(18) Uani 1 1 d . . . . .
H21A H 1.2023 0.4767 0.7145 0.060 Uiso 1 1 calc R . . . .
C22A C 1.2137(4) 0.5497(3) 0.7759(3) 0.0436(15) Uani 1 1 d . . . . .
C23A C 1.1731(4) 0.5717(3) 0.8143(3) 0.0452(16) Uani 1 1 d . . . . .
H23A H 1.1180 0.5605 0.8057 0.054 Uiso 1 1 calc R . . . .
C24A C 1.2101(4) 0.6089(3) 0.8643(3) 0.0412(14) Uani 1 1 d . . . . .
C25A C 1.2926(4) 0.6252(4) 0.8757(3) 0.0453(16) Uani 1 1 d . . . . .
C26A C 1.3360(4) 0.6062(4) 0.8387(3) 0.0459(16) Uani 1 1 d . . . . .
H26A H 1.3912 0.6182 0.8470 0.055 Uiso 1 1 calc R . . . .
C27A C 1.2958(4) 0.5689(4) 0.7889(3) 0.0492(17) Uani 1 1 d . . . . .
C28A C 1.1641(4) 0.6285(4) 0.9079(3) 0.0502(17) Uani 1 1 d . . . . .
H28A H 1.1836 0.6137 0.9437 0.060 Uiso 1 1 calc R . . . .
C29A C 1.0589(5) 0.4387(4) 0.9612(4) 0.0583(19) Uani 1 1 d . . . . .
H29D H 1.0354 0.4089 0.9280 0.087 Uiso 1 1 calc GR . . . .
H29E H 1.0189 0.4391 0.9835 0.087 Uiso 1 1 calc GR . . . .
H29F H 1.0999 0.4235 0.9822 0.087 Uiso 1 1 calc GR . . . .
C30A C 0.6530(5) 0.6087(5) 0.7371(4) 0.070(3) Uani 1 1 d . . . . .
H30D H 0.6413 0.6193 0.6992 0.104 Uiso 1 1 calc GR . . . .
H30E H 0.6366 0.6374 0.7616 0.104 Uiso 1 1 calc GR . . . .
H30F H 0.6252 0.5626 0.7403 0.104 Uiso 1 1 calc GR . . . .
C31A C 0.8749(4) 0.2950(4) 0.8129(4) 0.063(2) Uani 1 1 d . . . . .
H31D H 0.9051 0.2640 0.8088 0.094 Uiso 1 1 calc GR . . . .
H31E H 0.8211 0.2705 0.8150 0.094 Uiso 1 1 calc GR . . . .
H31F H 0.8979 0.3242 0.8465 0.094 Uiso 1 1 calc GR . . . .
C32A C 1.4183(5) 0.5592(7) 0.7658(4) 0.097(4) Uani 1 1 d . . . . .
H32D H 1.4386 0.5431 0.7353 0.146 Uiso 1 1 calc GR . . . .
H32E H 1.4282 0.5354 0.7979 0.146 Uiso 1 1 calc GR . . . .
H32F H 1.4441 0.6064 0.7747 0.146 Uiso 1 1 calc GR . . . .
C33A C 0.7932(4) 0.4439(4) 0.8554(3) 0.0489(16) Uani 1 1 d . . . . .
H33C H 0.7878 0.4233 0.8903 0.059 Uiso 1 1 calc R . . . .
H33D H 0.8239 0.4228 0.8349 0.059 Uiso 1 1 calc R . . . .
C34A C 0.7128(4) 0.4377(4) 0.8213(3) 0.0482(16) Uani 1 1 d . . . . .
H34E H 0.7198 0.4531 0.7848 0.058 Uiso 1 1 calc R . . . .
H34F H 0.6879 0.4666 0.8394 0.058 Uiso 1 1 calc R . . . .
C35A C 0.6723(4) 0.3187(4) 0.7492(3) 0.0517(18) Uani 1 1 d . . . . .
H35C H 0.7238 0.3463 0.7432 0.062 Uiso 1 1 calc R . . . .
H35D H 0.6763 0.2737 0.7545 0.062 Uiso 1 1 calc R . . . .
C36A C 0.6121(4) 0.3159(4) 0.6983(3) 0.0474(16) Uani 1 1 d . . . . .
H36C H 0.6112 0.3612 0.6910 0.057 Uiso 1 1 calc R . . . .
H36D H 0.5599 0.2912 0.7052 0.057 Uiso 1 1 calc R . . . .
C37A C 0.6301(4) 0.2820(4) 0.6468(3) 0.0504(17) Uani 1 1 d . . . . .
H37C H 0.6243 0.2352 0.6528 0.060 Uiso 1 1 calc R . . . .
H37D H 0.6852 0.3027 0.6438 0.060 Uiso 1 1 calc R . . . .
C38A C 0.6165(4) 0.3644(4) 0.5575(3) 0.0578(19) Uani 1 1 d . . . . .
H38C H 0.6618 0.3595 0.5419 0.069 Uiso 1 1 calc R . . . .
H38D H 0.5797 0.3732 0.5271 0.069 Uiso 1 1 calc R . . . .
C39A C 0.6451(4) 0.4255(4) 0.5983(3) 0.0516(17) Uani 1 1 d . . . . .
H39C H 0.6556 0.4659 0.5786 0.062 Uiso 1 1 calc R . . . .
H39D H 0.6052 0.4267 0.6211 0.062 Uiso 1 1 calc R . . . .
C40A C 1.1752(4) 0.3897(4) 0.8497(3) 0.0509(18) Uani 1 1 d . . . . .
H40C H 1.1532 0.3416 0.8506 0.061 Uiso 1 1 calc R . . . .
H40D H 1.1505 0.4128 0.8737 0.061 Uiso 1 1 calc R . . . .
C41A C 1.2650(4) 0.4110(4) 0.8678(3) 0.0445(15) Uani 1 1 d . . . . .
H41C H 1.2853 0.4594 0.8675 0.053 Uiso 1 1 calc R . . . .
H41D H 1.2886 0.3905 0.8411 0.053 Uiso 1 1 calc R . . . .
C42A C 1.2877(4) 0.4576(4) 0.9802(3) 0.0458(16) Uani 1 1 d . . . . .
H42C H 1.2418 0.4712 0.9642 0.055 Uiso 1 1 calc R . . . .
H42D H 1.2801 0.4433 1.0169 0.055 Uiso 1 1 calc R . . . .
C43A C 1.3626(4) 0.5181(4) 0.9860(3) 0.0433(15) Uani 1 1 d . . . . .
H43C H 1.4088 0.5040 1.0005 0.052 Uiso 1 1 calc R . . . .
H43D H 1.3690 0.5334 0.9494 0.052 Uiso 1 1 calc R . . . .
C44A C 1.3591(4) 0.5758(4) 1.0241(3) 0.0472(16) Uani 1 1 d . . . . .
H44C H 1.3485 0.5596 1.0599 0.057 Uiso 1 1 calc R . . . .
H44D H 1.3154 0.5922 1.0081 0.057 Uiso 1 1 calc R . . . .
C45A C 1.4656(4) 0.6662(4) 0.9639(3) 0.0543(19) Uani 1 1 d . . . . .
H45C H 1.5192 0.6952 0.9654 0.065 Uiso 1 1 calc R . . . .
H45D H 1.4603 0.6252 0.9413 0.065 Uiso 1 1 calc R . . . .
C46A C 1.4089(4) 0.7001(4) 0.9363(3) 0.0572(19) Uani 1 1 d . . . . .
H46C H 1.4136 0.7409 0.9590 0.069 Uiso 1 1 calc R . . . .
H46D H 1.4227 0.7127 0.9004 0.069 Uiso 1 1 calc R . . . .
C47A C 0.9243(4) 0.6908(3) 0.7864(3) 0.0476(16) Uani 1 1 d . . . . .
H47C H 0.9723 0.6890 0.7729 0.057 Uiso 1 1 calc R . . . .
H47D H 0.8880 0.6982 0.7550 0.057 Uiso 1 1 calc R . . . .
C48A C 0.9451(5) 0.7500(4) 0.8297(3) 0.0538(18) Uani 1 1 d . . . . .
H48C H 0.8975 0.7511 0.8440 0.065 Uiso 1 1 calc R . . . .
H48D H 0.9828 0.7432 0.8607 0.065 Uiso 1 1 calc R . . . .
C49A C 0.9802(6) 0.8171(4) 0.8084(4) 0.061(2) Uani 1 1 d . . . . .
H49C H 0.9455 0.8217 0.7749 0.073 Uiso 1 1 calc R . . . .
H49D H 1.0310 0.8179 0.7982 0.073 Uiso 1 1 calc R . . . .
C50A C 0.9925(7) 0.8774(4) 0.8504(4) 0.074(3) Uani 1 1 d . . . . .
H50C H 0.9417 0.8772 0.8604 0.088 Uiso 1 1 calc R . . . .
H50D H 1.0270 0.8730 0.8841 0.088 Uiso 1 1 calc R . . . .
C51A C 1.0284(8) 0.9437(4) 0.8280(5) 0.104(4) Uani 1 1 d . . . . .
H51D H 0.9963 0.9472 0.7934 0.156 Uiso 1 1 calc GR . . . .
H51E H 1.0811 0.9462 0.8219 0.156 Uiso 1 1 calc GR . . . .
H51F H 1.0306 0.9799 0.8545 0.156 Uiso 1 1 calc GR . . . .
C52A C 0.8746(5) 0.4151(5) 0.6156(4) 0.074(3) Uani 1 1 d D U . . .
H52C H 0.9230 0.4482 0.6103 0.089 Uiso 1 1 calc R . . . .
H52D H 0.8299 0.4255 0.5937 0.089 Uiso 1 1 calc R . . . .
C53A C 0.8764(9) 0.3432(7) 0.5969(5) 0.120(5) Uani 1 1 d D U . . .
H53C H 0.9243 0.3353 0.6165 0.144 Uiso 1 1 calc R . . . .
H53D H 0.8312 0.3104 0.6072 0.144 Uiso 1 1 calc R . . . .
C54A C 0.8740(10) 0.3333(7) 0.5355(5) 0.136(5) Uani 1 1 d D U . . .
H54C H 0.9240 0.3587 0.5255 0.163 Uiso 0.70(3) 1 calc R . P C 1
H54D H 0.8316 0.3483 0.5152 0.163 Uiso 0.70(3) 1 calc R . P C 1
H54E H 0.8951 0.3778 0.5236 0.163 Uiso 0.30(3) 1 calc R . P C 2
H54F H 0.8182 0.3184 0.5190 0.163 Uiso 0.30(3) 1 calc R . P C 2
C55A C 0.8590(16) 0.2555(9) 0.5208(8) 0.129(7) Uani 0.70(3) 1 d D U P C 1
H55C H 0.9034 0.2412 0.5389 0.155 Uiso 0.70(3) 1 calc R . P C 1
H55D H 0.8111 0.2299 0.5333 0.155 Uiso 0.70(3) 1 calc R . P C 1
C56A C 0.8504(13) 0.2446(10) 0.4580(7) 0.184(8) Uani 1 1 d D U . . .
H56D H 0.8412 0.1978 0.4473 0.276 Uiso 0.70(3) 1 calc R . P C 1
H56E H 0.8064 0.2590 0.4406 0.276 Uiso 0.70(3) 1 calc R . P C 1
H56F H 0.8982 0.2702 0.4462 0.276 Uiso 0.70(3) 1 calc R . P C 1
H56G H 0.8734 0.2156 0.4389 0.276 Uiso 0.30(3) 1 calc R . P C 2
H56H H 0.8059 0.2180 0.4728 0.276 Uiso 0.30(3) 1 calc R . P C 2
H56I H 0.8329 0.2735 0.4323 0.276 Uiso 0.30(3) 1 calc R . P C 2
C57A C 1.1625(4) 0.5468(4) 0.6723(3) 0.0563(19) Uani 1 1 d . . . . .
H57C H 1.1196 0.5669 0.6731 0.068 Uiso 1 1 calc R . . . .
H57D H 1.2114 0.5826 0.6734 0.068 Uiso 1 1 calc R . . . .
C58A C 1.1462(6) 0.5014(6) 0.6202(4) 0.081(3) Uani 1 1 d . . . . .
H58E H 1.1035 0.4612 0.6226 0.097 Uiso 1 1 calc R . . . .
H58F H 1.1932 0.4879 0.6161 0.097 Uiso 1 1 calc R . . . .
C59A C 1.1229(8) 0.5369(7) 0.5694(5) 0.100(4) Uani 1 1 d . . . . .
H59C H 1.1614 0.5808 0.5711 0.119 Uiso 1 1 calc R . . . .
H59D H 1.0716 0.5439 0.5711 0.119 Uiso 1 1 calc R . . . .
C60A C 1.1182(8) 0.4978(7) 0.5131(5) 0.104(4) Uani 1 1 d . . . . .
H60C H 1.0871 0.4514 0.5138 0.125 Uiso 1 1 calc R . . . .
H60D H 1.0910 0.5170 0.4833 0.125 Uiso 1 1 calc R . . . .
C61A C 1.2009(9) 0.4993(9) 0.5003(6) 0.130(6) Uani 1 1 d . . . . .
H61D H 1.1950 0.4745 0.4651 0.195 Uiso 1 1 calc R . . . .
H61E H 1.2314 0.5451 0.4988 0.195 Uiso 1 1 calc R . . . .
H61F H 1.2276 0.4795 0.5293 0.195 Uiso 1 1 calc R . . . .
C62A C 1.1827(4) 0.7066(4) 0.9156(4) 0.061(2) Uani 1 1 d . . . . .
H62C H 1.1648 0.7227 0.8805 0.073 Uiso 1 1 calc R . . . .
H62D H 1.2397 0.7266 0.9254 0.073 Uiso 1 1 calc R . . . .
C63A C 1.1410(5) 0.7298(5) 0.9625(4) 0.082(3) Uani 1 1 d . U . . .
H63C H 1.1572 0.7785 0.9667 0.099 Uiso 1 1 calc R . . . .
H63D H 1.0841 0.7149 0.9495 0.099 Uiso 1 1 calc R . . . .
C64A C 1.1576(7) 0.7049(7) 1.0200(5) 0.099(3) Uani 1 1 d D U . . .
H64C H 1.1273 0.7212 1.0443 0.119 Uiso 1 1 calc R . . . .
H64D H 1.1384 0.6562 1.0165 0.119 Uiso 1 1 calc R . . . .
C65A C 1.2441(7) 0.7261(6) 1.0475(6) 0.106(4) Uani 1 1 d D U . . .
H65C H 1.2774 0.7217 1.0204 0.127 Uiso 0.67(3) 1 calc R . P B 1
H65D H 1.2523 0.6978 1.0773 0.127 Uiso 0.67(3) 1 calc R . P B 1
H65E H 1.2717 0.7009 1.0279 0.127 Uiso 0.33(3) 1 calc R . P B 2
H65F H 1.2469 0.7130 1.0855 0.127 Uiso 0.33(3) 1 calc R . P B 2
C66A C 1.265(3) 0.7987(11) 1.071(2) 0.172(15) Uani 0.67(3) 1 d D U P B 1
H66D H 1.3200 0.8133 1.0888 0.259 Uiso 0.67(3) 1 calc R . P B 1
H66E H 1.2571 0.8263 1.0413 0.259 Uiso 0.67(3) 1 calc R . P B 1
H66F H 1.2321 0.8025 1.0979 0.259 Uiso 0.67(3) 1 calc R . P B 1
C33B C 0.1821(14) 0.0988(11) 0.5566(9) 0.044(2) Uani 0.235(13) 1 d . . P A 2
H33E H 0.1385 0.0965 0.5267 0.053 Uiso 0.235(13) 1 calc R . P A 2
H33F H 0.2047 0.0631 0.5477 0.053 Uiso 0.235(13) 1 calc R . P A 2
C55B C 0.913(2) 0.288(3) 0.506(2) 0.141(11) Uani 0.30(3) 1 d D U P C 2
H55E H 0.9314 0.2591 0.5324 0.169 Uiso 0.30(3) 1 calc R . P C 2
H55F H 0.9585 0.3148 0.4917 0.169 Uiso 0.30(3) 1 calc R . P C 2
C59B C -0.121(4) 0.021(3) 0.943(2) 0.176(11) Uani 0.33(3) 1 d D U P B 2
H59E H -0.1611 -0.0224 0.9342 0.211 Uiso 0.33(3) 1 calc R . P B 2
H59F H -0.0763 0.0142 0.9282 0.211 Uiso 0.33(3) 1 calc R . P B 2
C60B C -0.092(2) 0.009(3) 1.0029(12) 0.205(12) Uani 0.33(3) 1 d D U P B 2
H60E H -0.0475 0.0462 1.0199 0.246 Uiso 0.33(3) 1 calc R . P B 2
H60F H -0.0754 -0.0318 1.0033 0.246 Uiso 0.33(3) 1 calc R . P B 2
C61B C -0.1612(18) 0.0010(13) 1.0360(8) 0.269(13) Uani 0.33(3) 1 d D U P B 2
H61G H -0.1440 -0.0068 1.0739 0.403 Uiso 0.33(3) 1 calc R . P B 2
H61H H -0.1774 0.0414 1.0356 0.403 Uiso 0.33(3) 1 calc R . P B 2
H61I H -0.2053 -0.0363 1.0191 0.403 Uiso 0.33(3) 1 calc R . P B 2
C66B C 1.289(6) 0.8011(16) 1.050(4) 0.172(15) Uani 0.33(3) 1 d D U P B 2
H66G H 1.3430 0.8086 1.0682 0.259 Uiso 0.33(3) 1 calc R . P B 2
H66H H 1.2887 0.8148 1.0126 0.259 Uiso 0.33(3) 1 calc R . P B 2
H66I H 1.2638 0.8269 1.0704 0.259 Uiso 0.33(3) 1 calc R . P B 2
O106 O 0.5891(8) 0.7476(7) 0.7325(7) 0.204(6) Uani 1 1 d D U . . .
H106 H 0.5623 0.7274 0.7033 0.307 Uiso 1 1 calc R . . . .
C107 C 0.6727(10) 0.7728(11) 0.7255(7) 0.157(7) Uani 1 1 d D U . . .
H10A H 0.6782 0.8052 0.6977 0.189 Uiso 1 1 calc R . . . .
H10B H 0.6913 0.7359 0.7132 0.189 Uiso 1 1 calc R . . . .
C108 C 0.7211(13) 0.8056(10) 0.7814(9) 0.231(11) Uani 1 1 d D U . . .
H10C H 0.7760 0.8224 0.7779 0.346 Uiso 1 1 calc R . . . .
H10D H 0.7024 0.8421 0.7932 0.346 Uiso 1 1 calc R . . . .
H10E H 0.7155 0.7730 0.8086 0.346 Uiso 1 1 calc R . . . .
O117 O 0.606(3) 0.9579(19) 0.0750(12) 0.30(2) Uani 0.5 1 d D U P . .
H117 H 0.6171 0.9962 0.0653 0.446 Uiso 0.5 1 calc R . P . .
C115 C 0.521(3) 0.882(2) -0.0034(18) 0.26(2) Uani 0.5 1 d D U P . .
H11A H 0.4664 0.8588 -0.0188 0.392 Uiso 0.5 1 calc R . P . .
H11B H 0.5443 0.9108 -0.0296 0.392 Uiso 0.5 1 calc R . P . .
H11C H 0.5493 0.8491 0.0042 0.392 Uiso 0.5 1 calc R . P . .
C116 C 0.525(3) 0.923(2) 0.0504(15) 0.27(2) Uani 0.5 1 d D U P . .
H11D H 0.4950 0.9549 0.0427 0.319 Uiso 0.5 1 calc R . P . .
H11E H 0.5000 0.8932 0.0766 0.319 Uiso 0.5 1 calc R . P . .
O109 O 0.4902(7) 0.6816(6) 0.6246(5) 0.162(5) Uani 1 1 d D U . . .
H109 H 0.5171 0.6612 0.6108 0.243 Uiso 1 1 calc R . . . .
C110 C 0.4047(9) 0.6431(11) 0.6095(11) 0.211(10) Uani 1 1 d D U . . .
H11F H 0.3982 0.6132 0.5764 0.253 Uiso 1 1 calc R . . . .
H11G H 0.3904 0.6153 0.6396 0.253 Uiso 1 1 calc R . . . .
C111 C 0.3489(12) 0.6828(12) 0.5989(12) 0.250(13) Uani 1 1 d D U . . .
H11H H 0.3652 0.7137 0.5717 0.375 Uiso 1 1 calc GR . . . .
H11I H 0.3482 0.7073 0.6330 0.375 Uiso 1 1 calc GR . . . .
H11J H 0.2967 0.6534 0.5849 0.375 Uiso 1 1 calc GR . . . .
O112 O 0.2067(8) 0.3049(10) 0.5671(7) 0.225(9) Uani 1 1 d D U . . .
H112 H 0.2390 0.3131 0.5457 0.338 Uiso 1 1 calc R . . . .
C113 C 0.1647(13) 0.3531(13) 0.5645(12) 0.298(15) Uani 1 1 d D U . . .
H11K H 0.1732 0.3790 0.5325 0.358 Uiso 1 1 calc R . . . .
H11L H 0.1807 0.3836 0.5982 0.358 Uiso 1 1 calc R . . . .
C114 C 0.0732(11) 0.3093(18) 0.5586(11) 0.35(2) Uani 1 1 d D U . . .
H11M H 0.0547 0.2882 0.5212 0.532 Uiso 1 1 calc GR . . . .
H11N H 0.0416 0.3380 0.5664 0.532 Uiso 1 1 calc GR . . . .
H11O H 0.0687 0.2753 0.5846 0.532 Uiso 1 1 calc GR . . . .
O100 O 0.5085(8) 0.7700(8) 0.8115(7) 0.200(6) Uani 1 1 d D U . . .
H100 H 0.5390 0.7626 0.7917 0.301 Uiso 1 1 calc R . . . .
C101 C 0.4361(12) 0.7749(11) 0.7762(9) 0.258(13) Uani 1 1 d D U . . .
H10F H 0.3962 0.7315 0.7684 0.309 Uiso 1 1 calc R . . . .
H10G H 0.4472 0.7930 0.7412 0.309 Uiso 1 1 calc R . . . .
C102 C 0.4084(15) 0.8256(15) 0.8143(11) 0.298(16) Uani 1 1 d D U . . .
H10H H 0.3876 0.8551 0.7912 0.446 Uiso 1 1 calc GR . . . .
H10I H 0.4531 0.8516 0.8411 0.446 Uiso 1 1 calc GR . . . .
H10J H 0.3680 0.8004 0.8336 0.446 Uiso 1 1 calc GR . . . .
O103 O 0.5790(11) 0.8165(14) 0.9220(10) 0.406(19) Uani 1 1 d D U . . .
H103 H 0.5489 0.8067 0.8918 0.610 Uiso 1 1 calc R . . . .
C104 C 0.6610(16) 0.8231(19) 0.9133(13) 0.38(2) Uani 1 1 d D U . . .
H10K H 0.6869 0.8691 0.9068 0.452 Uiso 1 1 calc R . . . .
H10L H 0.6603 0.7941 0.8808 0.452 Uiso 1 1 calc R . . . .
C105 C 0.7054(15) 0.8035(15) 0.9644(15) 0.36(2) Uani 1 1 d D U . . .
H10M H 0.7589 0.8075 0.9592 0.543 Uiso 1 1 calc R . . . .
H10N H 0.7062 0.8326 0.9963 0.543 Uiso 1 1 calc R . . . .
H10O H 0.6796 0.7578 0.9704 0.543 Uiso 1 1 calc R . . . .
O118 O 0.407(3) 0.998(3) 0.0795(19) 0.46(5) Uani 0.5 1 d . U P . .
O119 O 0.310(4) 0.926(3) 0.9059(12) 0.41(4) Uani 0.5 1 d . U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O9 Ag1 S1 94.20(18) . .
O9 Ag1 O11 93.0(3) . .
O9 Ag1 S2A 121.19(19) . .
O11 Ag1 S1 94.69(17) . .
O11 Ag1 S2A 113.82(18) . .
S2A Ag1 S1 131.24(6) . .
S2 Ag2 O18 98.32(13) . 1_455
S2 Ag2 S1A 118.27(7) . .
O12 Ag2 S2 123.55(18) . .
O12 Ag2 O18 92.4(2) . 1_455
O12 Ag2 S1A 117.15(18) . .
O18 Ag2 S1A 89.06(13) 1_455 .
S4 Ag3 S3 120.59(7) 2_556 1_655
O13 Ag3 S3 91.02(13) . 1_655
O13 Ag3 S4 127.06(14) . 2_556
O15 Ag3 S3 115.52(13) . 1_655
O15 Ag3 S4 108.60(14) . 2_556
O15 Ag3 O13 90.3(2) . .
S1 Ag4 O4 125.09(10) . .
O14 Ag4 S1 104.09(17) . .
O14 Ag4 O4 75.54(18) . .
O16 Ag4 S1 141.96(16) . .
O16 Ag4 O4 76.23(18) . .
O16 Ag4 O14 112.3(2) . .
O17 Ag5 S3A 106.57(12) . .
O17 Ag5 S4A 111.09(13) . 2_867
S4A Ag5 S3A 140.50(7) 2_867 .
Ag4 S1 Ag1 116.19(6) . .
C34 S1 Ag1 105.2(2) . .
C34 S1 Ag4 114.1(2) . .
C35 S1 Ag1 105.0(2) . .
C35 S1 Ag4 111.1(3) . .
C35 S1 C34 104.0(3) . .
C37 S2 Ag2 105.1(3) . .
C38 S2 Ag2 106.8(2) . .
C38 S2 C37 103.9(3) . .
C41 S3 Ag3 98.1(3) . 1_455
C41 S3 C42 99.1(4) . .
C42 S3 Ag3 108.4(2) . 1_455
C44 S4 Ag3 105.2(2) . 2_556
C44 S4 C45 103.5(3) . .
C45 S4 Ag3 109.0(2) . 2_556
C4 O1 C33 117.8(6) . .
C33B O1 C4 126.3(11) . .
C6 O2 C29 117.9(5) . .
C11 O3 C39 119.9(5) . .
C13 O4 Ag4 106.9(4) . .
C13 O4 C30 116.0(5) . .
C30 O4 Ag4 117.9(4) . .
C18 O5 C40 119.7(7) . .
C20 O6 C31 118.3(6) . .
C25 O7 C46 121.9(5) . .
C27 O8 C32 117.4(6) . .
C67 O9 Ag1 108.6(7) . .
C69 O11 Ag1 129.7(6) . .
C69 O12 Ag2 114.9(7) . .
C71 O13 Ag3 143.0(5) . .
C71 O14 Ag4 113.6(5) . .
C73 O15 Ag3 121.2(5) . .
C73 O16 Ag4 131.1(5) . .
C75 O17 Ag5 112.0(5) . .
C75 O18 Ag2 144.8(5) . 1_655
C2 C1 C28 122.6(6) . .
C6 C1 C2 116.2(6) . .
C6 C1 C28 121.2(6) . .
C1 C2 H2 118.1 . .
C1 C2 C3 123.8(6) . .
C3 C2 H2 118.1 . .
C2 C3 C7 121.6(6) . .
C4 C3 C2 117.2(6) . .
C4 C3 C7 121.1(5) . .
O1 C4 C3 116.7(5) . .
O1 C4 C5 122.3(6) . .
C5 C4 C3 121.0(6) . .
C4 C5 H5 119.8 . .
C4 C5 C6 120.4(6) . .
C6 C5 H5 119.8 . .
O2 C6 C1 116.6(5) . .
O2 C6 C5 122.2(6) . .
C5 C6 C1 121.2(6) . .
C3 C7 H7 106.5 . .
C3 C7 C8 114.5(5) . .
C3 C7 C47 114.5(5) . .
C8 C7 H7 106.5 . .
C8 C7 C47 107.8(6) . .
C47 C7 H7 106.5 . .
C9 C8 C7 124.0(5) . .
C13 C8 C7 118.8(5) . .
C13 C8 C9 117.1(6) . .
C8 C9 H9 118.5 . .
C8 C9 C10 122.9(6) . .
C10 C9 H9 118.5 . .
C9 C10 C14 123.4(6) . .
C11 C10 C9 117.0(6) . .
C11 C10 C14 119.6(5) . .
O3 C11 C10 115.3(6) . .
C12 C11 O3 122.5(6) . .
C12 C11 C10 122.2(6) . .
C11 C12 H12 120.7 . .
C11 C12 C13 118.7(6) . .
C13 C12 H12 120.7 . .
O4 C13 C8 116.3(5) . .
O4 C13 C12 121.6(6) . .
C8 C13 C12 122.0(6) . .
C10 C14 H14 106.3 . .
C10 C14 C15 112.8(5) . .
C10 C14 C52 112.8(6) . .
C15 C14 H14 106.3 . .
C15 C14 C52 111.7(5) . .
C52 C14 H14 106.3 . .
C16 C15 C14 121.7(7) . .
C20 C15 C14 121.1(6) . .
C20 C15 C16 117.2(7) . .
C15 C16 H16 117.8 . .
C17 C16 C15 124.5(9) . .
C17 C16 H16 117.8 . .
C16 C17 C21 124.6(9) . .
C18 C17 C16 115.9(7) . .
C18 C17 C21 119.5(8) . .
O5 C18 C19 123.6(9) . .
C17 C18 O5 114.1(8) . .
C17 C18 C19 122.2(7) . .
C18 C19 H19 119.9 . .
C20 C19 C18 120.2(9) . .
C20 C19 H19 119.9 . .
C15 C20 O6 115.7(6) . .
C15 C20 C19 119.8(7) . .
C19 C20 O6 124.5(8) . .
C17 C21 H21 106.3 . .
C17 C21 C22 110.3(7) . .
C22 C21 H21 106.3 . .
C57 C21 C17 116.1(8) . .
C57 C21 H21 106.3 . .
C57 C21 C22 110.7(7) . .
C23 C22 C21 122.5(6) . .
C23 C22 C27 117.7(6) . .
C27 C22 C21 119.7(6) . .
C22 C23 H23 118.6 . .
C22 C23 C24 122.8(6) . .
C24 C23 H23 118.6 . .
C23 C24 C28 123.0(6) . .
C25 C24 C23 117.6(6) . .
C25 C24 C28 119.1(6) . .
O7 C25 C24 115.5(6) . .
O7 C25 C26 122.8(6) . .
C24 C25 C26 121.6(6) . .
C25 C26 H26 120.4 . .
C25 C26 C27 119.1(6) . .
C27 C26 H26 120.4 . .
O8 C27 C22 116.0(6) . .
O8 C27 C26 122.9(6) . .
C26 C27 C22 121.1(6) . .
C1 C28 C24 112.1(5) . .
C1 C28 H28 107.3 . .
C1 C28 C62 114.3(6) . .
C24 C28 H28 107.3 . .
C62 C28 C24 108.1(6) . .
C62 C28 H28 107.3 . .
O2 C29 H29A 109.5 . .
O2 C29 H29B 109.5 . .
O2 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O4 C30 H30A 109.5 . .
O4 C30 H30B 109.5 . .
O4 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O6 C31 H31A 109.5 . .
O6 C31 H31B 109.5 . .
O6 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O8 C32 H32A 109.5 . .
O8 C32 H32B 109.5 . .
O8 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O1 C33 H33A 109.4 . .
O1 C33 H33B 109.4 . .
O1 C33 C34 111.3(7) . .
H33A C33 H33B 108.0 . .
C34 C33 H33A 109.4 . .
C34 C33 H33B 109.4 . .
S1 C34 H34A 107.9 . .
S1 C34 H34B 107.9 . .
S1 C34 H34C 108.8 . .
S1 C34 H34D 108.8 . .
C33 C34 S1 117.6(6) . .
C33 C34 H34A 107.9 . .
C33 C34 H34B 107.9 . .
H34A C34 H34B 107.2 . .
H34C C34 H34D 107.6 . .
C33B C34 S1 114.0(12) . .
C33B C34 H34C 108.8 . .
C33B C34 H34D 108.8 . .
S1 C35 H35A 110.3 . .
S1 C35 H35B 110.3 . .
H35A C35 H35B 108.5 . .
C36 C35 S1 107.3(4) . .
C36 C35 H35A 110.3 . .
C36 C35 H35B 110.3 . .
C35 C36 H36A 109.2 . .
C35 C36 H36B 109.2 . .
C35 C36 C37 112.1(6) . .
H36A C36 H36B 107.9 . .
C37 C36 H36A 109.2 . .
C37 C36 H36B 109.2 . .
S2 C37 H37A 109.0 . .
S2 C37 H37B 109.0 . .
C36 C37 S2 113.0(5) . .
C36 C37 H37A 109.0 . .
C36 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
S2 C38 H38A 108.9 . .
S2 C38 H38B 108.9 . .
H38A C38 H38B 107.7 . .
C39 C38 S2 113.5(5) . .
C39 C38 H38A 108.9 . .
C39 C38 H38B 108.9 . .
O3 C39 C38 114.6(7) . .
O3 C39 H39A 108.6 . .
O3 C39 H39B 108.6 . .
C38 C39 H39A 108.6 . .
C38 C39 H39B 108.6 . .
H39A C39 H39B 107.6 . .
O5 C40 H40A 111.2 . .
O5 C40 H40B 111.2 . .
O5 C40 C41 102.7(7) . .
H40A C40 H40B 109.1 . .
C41 C40 H40A 111.2 . .
C41 C40 H40B 111.2 . .
S3 C41 H41A 109.1 . .
S3 C41 H41B 109.1 . .
C40 C41 S3 112.5(7) . .
C40 C41 H41A 109.1 . .
C40 C41 H41B 109.1 . .
H41A C41 H41B 107.8 . .
S3 C42 H42A 108.9 . .
S3 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
C43 C42 S3 113.4(5) . .
C43 C42 H42A 108.9 . .
C43 C42 H42B 108.9 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
C42 C43 C44 110.7(5) . .
H43A C43 H43B 108.1 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
S4 C44 H44A 108.5 . .
S4 C44 H44B 108.5 . .
C43 C44 S4 115.0(4) . .
C43 C44 H44A 108.5 . .
C43 C44 H44B 108.5 . .
H44A C44 H44B 107.5 . .
S4 C45 H45A 109.2 . .
S4 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
C46 C45 S4 112.0(5) . .
C46 C45 H45A 109.2 . .
C46 C45 H45B 109.2 . .
O7 C46 C45 113.2(6) . .
O7 C46 H46A 108.9 . .
O7 C46 H46B 108.9 . .
C45 C46 H46A 108.9 . .
C45 C46 H46B 108.9 . .
H46A C46 H46B 107.7 . .
C7 C47 H47A 108.8 . .
C7 C47 H47B 108.8 . .
H47A C47 H47B 107.7 . .
C48 C47 C7 114.0(6) . .
C48 C47 H47A 108.8 . .
C48 C47 H47B 108.8 . .
C47 C48 H48A 109.1 . .
C47 C48 H48B 109.1 . .
H48A C48 H48B 107.9 . .
C49 C48 C47 112.3(7) . .
C49 C48 H48A 109.1 . .
C49 C48 H48B 109.1 . .
C48 C49 H49A 108.6 . .
C48 C49 H49B 108.6 . .
C48 C49 C50 114.8(7) . .
H49A C49 H49B 107.6 . .
C50 C49 H49A 108.6 . .
C50 C49 H49B 108.6 . .
C49 C50 H50A 108.7 . .
C49 C50 H50B 108.7 . .
H50A C50 H50B 107.6 . .
C51 C50 C49 114.1(8) . .
C51 C50 H50A 108.7 . .
C51 C50 H50B 108.7 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C14 C52 H52A 108.9 . .
C14 C52 H52B 108.9 . .
H52A C52 H52B 107.7 . .
C53 C52 C14 113.2(7) . .
C53 C52 H52A 108.9 . .
C53 C52 H52B 108.9 . .
C52 C53 H53A 108.4 . .
C52 C53 H53B 108.4 . .
H53A C53 H53B 107.5 . .
C54 C53 C52 115.5(8) . .
C54 C53 H53A 108.4 . .
C54 C53 H53B 108.4 . .
C53 C54 H54A 108.3 . .
C53 C54 H54B 108.3 . .
C53 C54 C55 115.9(9) . .
H54A C54 H54B 107.4 . .
C55 C54 H54A 108.3 . .
C55 C54 H54B 108.3 . .
C54 C55 H55A 108.7 . .
C54 C55 H55B 108.7 . .
C54 C55 C56 114.3(8) . .
H55A C55 H55B 107.6 . .
C56 C55 H55A 108.7 . .
C56 C55 H55B 108.7 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C21 C57 H57A 108.2 . .
C21 C57 H57B 108.2 . .
C21 C57 C58 116.6(11) . .
H57A C57 H57B 107.3 . .
C58 C57 H57A 108.2 . .
C58 C57 H57B 108.2 . .
C57 C58 H58A 109.7 . .
C57 C58 H58B 109.7 . .
C57 C58 H58C 107.7 . .
C57 C58 H58D 107.7 . .
C57 C58 C59 110.0(14) . .
C57 C58 C59B 118(3) . .
H58A C58 H58B 108.2 . .
H58C C58 H58D 107.1 . .
C59 C58 H58A 109.7 . .
C59 C58 H58B 109.7 . .
C59B C58 H58C 107.7 . .
C59B C58 H58D 107.7 . .
C58 C59 H59A 111.2 . .
C58 C59 H59B 111.2 . .
H59A C59 H59B 109.1 . .
C60 C59 C58 102.9(17) . .
C60 C59 H59A 111.2 . .
C60 C59 H59B 111.2 . .
C59 C60 H60A 109.8 . .
C59 C60 H60B 109.8 . .
H60A C60 H60B 108.2 . .
C61 C60 C59 109(2) . .
C61 C60 H60A 109.8 . .
C61 C60 H60B 109.8 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C28 C62 H62A 108.2 . .
C28 C62 H62B 108.2 . .
H62A C62 H62B 107.3 . .
C63 C62 C28 116.4(6) . .
C63 C62 H62A 108.2 . .
C63 C62 H62B 108.2 . .
C62 C63 H63A 109.0 . .
C62 C63 H63B 109.0 . .
H63A C63 H63B 107.8 . .
C64 C63 C62 112.8(6) . .
C64 C63 H63A 109.0 . .
C64 C63 H63B 109.0 . .
C63 C64 H64A 108.4 . .
C63 C64 H64B 108.4 . .
C63 C64 C65 115.7(7) . .
H64A C64 H64B 107.4 . .
C65 C64 H64A 108.4 . .
C65 C64 H64B 108.4 . .
C64 C65 H65A 108.8 . .
C64 C65 H65B 108.8 . .
H65A C65 H65B 107.7 . .
C66 C65 C64 113.9(8) . .
C66 C65 H65A 108.8 . .
C66 C65 H65B 108.8 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O9 C67 O10 131.9(11) . .
O9 C67 C68 113.6(9) . .
O10 C67 C68 114.6(10) . .
F1 C68 F2 108.3(10) . .
F1 C68 F3 106.7(9) . .
F1 C68 C67 116.5(9) . .
F2 C68 F3 105.6(10) . .
F2 C68 C67 109.4(8) . .
F3 C68 C67 109.8(9) . .
O11 C69 C70 115.3(9) . .
O12 C69 O11 128.6(11) . .
O12 C69 C70 116.1(9) . .
F4 C70 F6 107.5(9) . .
F4 C70 C69 110.4(10) . .
F5 C70 F4 109.1(9) . .
F5 C70 F6 106.0(10) . .
F5 C70 C69 113.6(9) . .
F6 C70 C69 110.0(8) . .
O13 C71 O14 130.8(7) . .
O13 C71 C72 116.4(6) . .
O14 C71 C72 112.7(6) . .
F7 C72 C71 110.9(6) . .
F8 C72 F7 105.1(7) . .
F8 C72 C71 111.5(6) . .
F9 C72 F7 107.4(7) . .
F9 C72 F8 106.6(6) . .
F9 C72 C71 114.8(7) . .
O15 C73 O16 131.6(7) . .
O15 C73 C74 114.4(6) . .
O16 C73 C74 114.0(6) . .
F10 C74 F12 99.6(6) . .
F10 C74 C73 114.7(6) . .
F11 C74 F10 110.8(8) . .
F11 C74 F12 103.7(8) . .
F11 C74 C73 116.1(6) . .
F12 C74 C73 110.1(7) . .
O17 C75 C76 115.1(6) . .
O18 C75 O17 129.4(7) . .
O18 C75 C76 115.5(6) . .
F13 C76 F14 105.7(6) . .
F13 C76 C75 111.4(6) . .
F14 C76 C75 109.8(6) . .
F15 C76 F13 109.5(7) . .
F15 C76 F14 106.0(6) . .
F15 C76 C75 113.9(6) . .
C34A S1A Ag2 97.6(2) . .
C34A S1A C35A 102.2(3) . .
C35A S1A Ag2 107.5(2) . .
C37A S2A Ag1 112.0(2) . .
C38A S2A Ag1 110.3(3) . .
C38A S2A C37A 104.7(4) . .
C41A S3A Ag5 98.1(2) . .
C41A S3A C42A 101.2(3) . .
C42A S3A Ag5 107.1(2) . .
C44A S4A Ag5 106.3(2) . 2_867
C44A S4A C45A 103.6(3) . .
C45A S4A Ag5 103.3(2) . 2_867
C4A O1A C33A 118.4(5) . .
C6A O2A C29A 117.0(6) . .
C11A O3A C39A 119.5(5) . .
C13A O4A C30A 117.2(6) . .
C18A O5A C40A 118.3(5) . .
C20A O6A C31A 119.3(6) . .
C25A O7A C46A 119.7(6) . .
C27A O8A C32A 117.1(6) . .
C2A C1A C28A 120.5(7) . .
C6A C1A C2A 118.3(6) . .
C6A C1A C28A 121.2(7) . .
C1A C2A H2A 118.3 . .
C3A C2A C1A 123.5(7) . .
C3A C2A H2A 118.3 . .
C2A C3A C4A 115.8(7) . .
C2A C3A C7A 125.6(7) . .
C4A C3A C7A 118.6(6) . .
O1A C4A C3A 117.0(6) . .
O1A C4A C5A 120.3(7) . .
C3A C4A C5A 122.7(6) . .
C4A C5A H5A 120.6 . .
C4A C5A C6A 118.7(7) . .
C6A C5A H5A 120.7 . .
O2A C6A C5A 122.5(7) . .
C1A C6A O2A 116.9(6) . .
C1A C6A C5A 120.6(7) . .
C3A C7A H7A 106.6 . .
C3A C7A C8A 110.6(5) . .
C3A C7A C47A 115.3(6) . .
C8A C7A H7A 106.6 . .
C47A C7A H7A 106.6 . .
C47A C7A C8A 110.5(6) . .
C9A C8A C7A 122.9(6) . .
C9A C8A C13A 117.6(6) . .
C13A C8A C7A 119.4(5) . .
C8A C9A H9A 118.2 . .
C8A C9A C10A 123.5(6) . .
C10A C9A H9A 118.2 . .
C9A C10A C14A 122.6(6) . .
C11A C10A C9A 116.8(6) . .
C11A C10A C14A 120.4(6) . .
O3A C11A C10A 116.2(5) . .
O3A C11A C12A 122.0(6) . .
C12A C11A C10A 121.6(6) . .
C11A C12A H12A 120.0 . .
C11A C12A C13A 119.9(6) . .
C13A C12A H12A 120.0 . .
O4A C13A C8A 116.6(6) . .
O4A C13A C12A 123.0(6) . .
C12A C13A C8A 120.4(6) . .
C10A C14A H14A 106.5 . .
C10A C14A C52A 112.5(7) . .
C15A C14A C10A 114.0(5) . .
C15A C14A H14A 106.5 . .
C15A C14A C52A 110.4(6) . .
C52A C14A H14A 106.5 . .
C16A C15A C14A 120.2(8) . .
C20A C15A C14A 121.3(7) . .
C20A C15A C16A 118.6(6) . .
C15A C16A H16A 118.2 . .
C17A C16A C15A 123.5(8) . .
C17A C16A H16A 118.2 . .
C16A C17A C18A 115.9(7) . .
C16A C17A C21A 124.9(7) . .
C18A C17A C21A 119.2(6) . .
O5A C18A C17A 114.1(6) . .
O5A C18A C19A 122.7(7) . .
C19A C18A C17A 123.1(6) . .
C18A C19A H19A 120.7 . .
C18A C19A C20A 118.6(8) . .
C20A C19A H19A 120.7 . .
O6A C20A C15A 117.9(6) . .
O6A C20A C19A 122.1(8) . .
C15A C20A C19A 120.0(7) . .
C17A C21A H21A 106.7 . .
C17A C21A C57A 113.3(6) . .
C22A C21A C17A 110.6(6) . .
C22A C21A H21A 106.7 . .
C22A C21A C57A 112.4(6) . .
C57A C21A H21A 106.7 . .
C23A C22A C21A 121.8(6) . .
C27A C22A C21A 121.2(6) . .
C27A C22A C23A 116.9(6) . .
C22A C23A H23A 118.1 . .
C24A C23A C22A 123.8(6) . .
C24A C23A H23A 118.1 . .
C23A C24A C25A 116.6(6) . .
C23A C24A C28A 123.0(6) . .
C25A C24A C28A 120.2(6) . .
C24A C25A O7A 115.7(6) . .
C26A C25A O7A 122.1(6) . .
C26A C25A C24A 122.1(6) . .
C25A C26A H26A 120.6 . .
C25A C26A C27A 118.9(6) . .
C27A C26A H26A 120.6 . .
O8A C27A C22A 116.1(6) . .
O8A C27A C26A 122.3(6) . .
C22A C27A C26A 121.6(6) . .
C1A C28A C24A 112.6(5) . .
C1A C28A H28A 107.4 . .
C1A C28A C62A 111.6(6) . .
C24A C28A H28A 107.4 . .
C24A C28A C62A 110.0(6) . .
C62A C28A H28A 107.4 . .
O2A C29A H29D 109.5 . .
O2A C29A H29E 109.5 . .
O2A C29A H29F 109.5 . .
H29D C29A H29E 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
O4A C30A H30D 109.5 . .
O4A C30A H30E 109.5 . .
O4A C30A H30F 109.5 . .
H30D C30A H30E 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
O6A C31A H31D 109.5 . .
O6A C31A H31E 109.5 . .
O6A C31A H31F 109.5 . .
H31D C31A H31E 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
O8A C32A H32D 109.5 . .
O8A C32A H32E 109.5 . .
O8A C32A H32F 109.5 . .
H32D C32A H32E 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
O1A C33A H33C 110.9 . .
O1A C33A H33D 110.9 . .
O1A C33A C34A 104.2(6) . .
H33C C33A H33D 108.9 . .
C34A C33A H33C 110.9 . .
C34A C33A H33D 110.9 . .
S1A C34A H34E 109.1 . .
S1A C34A H34F 109.1 . .
C33A C34A S1A 112.6(5) . .
C33A C34A H34E 109.1 . .
C33A C34A H34F 109.1 . .
H34E C34A H34F 107.8 . .
S1A C35A H35C 109.0 . .
S1A C35A H35D 109.0 . .
H35C C35A H35D 107.8 . .
C36A C35A S1A 113.1(4) . .
C36A C35A H35C 109.0 . .
C36A C35A H35D 109.0 . .
C35A C36A H36C 109.2 . .
C35A C36A H36D 109.2 . .
C35A C36A C37A 112.0(5) . .
H36C C36A H36D 107.9 . .
C37A C36A H36C 109.2 . .
C37A C36A H36D 109.2 . .
S2A C37A H37C 108.3 . .
S2A C37A H37D 108.3 . .
C36A C37A S2A 116.1(5) . .
C36A C37A H37C 108.3 . .
C36A C37A H37D 108.3 . .
H37C C37A H37D 107.4 . .
S2A C38A H38C 107.5 . .
S2A C38A H38D 107.5 . .
H38C C38A H38D 107.0 . .
C39A C38A S2A 119.2(6) . .
C39A C38A H38C 107.5 . .
C39A C38A H38D 107.5 . .
O3A C39A C38A 107.1(6) . .
O3A C39A H39C 110.3 . .
O3A C39A H39D 110.3 . .
C38A C39A H39C 110.3 . .
C38A C39A H39D 110.3 . .
H39C C39A H39D 108.6 . .
O5A C40A H40C 110.9 . .
O5A C40A H40D 110.9 . .
O5A C40A C41A 104.3(6) . .
H40C C40A H40D 108.9 . .
C41A C40A H40C 110.9 . .
C41A C40A H40D 110.9 . .
S3A C41A H41C 109.1 . .
S3A C41A H41D 109.1 . .
C40A C41A S3A 112.3(5) . .
C40A C41A H41C 109.1 . .
C40A C41A H41D 109.1 . .
H41C C41A H41D 107.9 . .
S3A C42A H42C 109.1 . .
S3A C42A H42D 109.1 . .
H42C C42A H42D 107.9 . .
C43A C42A S3A 112.3(4) . .
C43A C42A H42C 109.1 . .
C43A C42A H42D 109.1 . .
C42A C43A H43C 109.1 . .
C42A C43A H43D 109.1 . .
H43C C43A H43D 107.8 . .
C44A C43A C42A 112.6(5) . .
C44A C43A H43C 109.1 . .
C44A C43A H43D 109.1 . .
S4A C44A H44C 109.1 . .
S4A C44A H44D 109.1 . .
C43A C44A S4A 112.7(4) . .
C43A C44A H44C 109.1 . .
C43A C44A H44D 109.1 . .
H44C C44A H44D 107.8 . .
S4A C45A H45C 108.8 . .
S4A C45A H45D 108.8 . .
H45C C45A H45D 107.7 . .
C46A C45A S4A 113.7(5) . .
C46A C45A H45C 108.8 . .
C46A C45A H45D 108.8 . .
O7A C46A C45A 112.7(7) . .
O7A C46A H46C 109.0 . .
O7A C46A H46D 109.0 . .
C45A C46A H46C 109.0 . .
C45A C46A H46D 109.0 . .
H46C C46A H46D 107.8 . .
C7A C47A H47C 108.6 . .
C7A C47A H47D 108.6 . .
H47C C47A H47D 107.5 . .
C48A C47A C7A 114.8(6) . .
C48A C47A H47C 108.6 . .
C48A C47A H47D 108.6 . .
C47A C48A H48C 108.7 . .
C47A C48A H48D 108.7 . .
H48C C48A H48D 107.6 . .
C49A C48A C47A 114.4(6) . .
C49A C48A H48C 108.7 . .
C49A C48A H48D 108.7 . .
C48A C49A H49C 108.7 . .
C48A C49A H49D 108.7 . .
C48A C49A C50A 114.2(7) . .
H49C C49A H49D 107.6 . .
C50A C49A H49C 108.7 . .
C50A C49A H49D 108.7 . .
C49A C50A H50C 109.0 . .
C49A C50A H50D 109.0 . .
H50C C50A H50D 107.8 . .
C51A C50A C49A 112.8(7) . .
C51A C50A H50C 109.0 . .
C51A C50A H50D 109.0 . .
C50A C51A H51D 109.5 . .
C50A C51A H51E 109.5 . .
C50A C51A H51F 109.5 . .
H51D C51A H51E 109.5 . .
H51D C51A H51F 109.5 . .
H51E C51A H51F 109.5 . .
C14A C52A H52C 110.2 . .
C14A C52A H52D 110.2 . .
C14A C52A C53A 107.5(9) . .
H52C C52A H52D 108.5 . .
C53A C52A H52C 110.2 . .
C53A C52A H52D 110.2 . .
C52A C53A H53C 109.1 . .
C52A C53A H53D 109.1 . .
H53C C53A H53D 107.9 . .
C54A C53A C52A 112.3(11) . .
C54A C53A H53C 109.1 . .
C54A C53A H53D 109.1 . .
C53A C54A H54C 110.4 . .
C53A C54A H54D 110.4 . .
C53A C54A H54E 105.8 . .
C53A C54A H54F 105.8 . .
C53A C54A C55A 106.8(12) . .
C53A C54A C55B 126(3) . .
H54C C54A H54D 108.6 . .
H54E C54A H54F 106.2 . .
C55A C54A H54C 110.4 . .
C55A C54A H54D 110.4 . .
C55B C54A H54E 105.8 . .
C55B C54A H54F 105.8 . .
C54A C55A H55C 110.3 . .
C54A C55A H55D 110.3 . .
H55C C55A H55D 108.6 . .
C56A C55A C54A 106.9(14) . .
C56A C55A H55C 110.3 . .
C56A C55A H55D 110.3 . .
C55A C56A H56D 109.5 . .
C55A C56A H56E 109.5 . .
C55A C56A H56F 109.5 . .
H56D C56A H56E 109.5 . .
H56D C56A H56F 109.5 . .
H56E C56A H56F 109.5 . .
H56G C56A H56H 109.5 . .
H56G C56A H56I 109.5 . .
H56H C56A H56I 109.5 . .
C55B C56A H56G 109.5 . .
C55B C56A H56H 109.5 . .
C55B C56A H56I 109.5 . .
C21A C57A H57C 109.9 . .
C21A C57A H57D 109.9 . .
H57C C57A H57D 108.3 . .
C58A C57A C21A 108.8(7) . .
C58A C57A H57C 109.9 . .
C58A C57A H57D 109.9 . .
C57A C58A H58E 109.6 . .
C57A C58A H58F 109.6 . .
C57A C58A C59A 110.3(9) . .
H58E C58A H58F 108.1 . .
C59A C58A H58E 109.6 . .
C59A C58A H58F 109.6 . .
C58A C59A H59C 108.9 . .
C58A C59A H59D 108.9 . .
C58A C59A C60A 113.6(11) . .
H59C C59A H59D 107.7 . .
C60A C59A H59C 108.9 . .
C60A C59A H59D 108.9 . .
C59A C60A H60C 109.1 . .
C59A C60A H60D 109.1 . .
H60C C60A H60D 107.9 . .
C61A C60A C59A 112.4(11) . .
C61A C60A H60C 109.1 . .
C61A C60A H60D 109.1 . .
C60A C61A H61D 109.5 . .
C60A C61A H61E 109.5 . .
C60A C61A H61F 109.5 . .
H61D C61A H61E 109.5 . .
H61D C61A H61F 109.5 . .
H61E C61A H61F 109.5 . .
C28A C62A H62C 109.2 . .
C28A C62A H62D 109.2 . .
C28A C62A C63A 112.2(8) . .
H62C C62A H62D 107.9 . .
C63A C62A H62C 109.2 . .
C63A C62A H62D 109.2 . .
C62A C63A H63C 108.1 . .
C62A C63A H63D 108.1 . .
H63C C63A H63D 107.3 . .
C64A C63A C62A 116.7(8) . .
C64A C63A H63C 108.1 . .
C64A C63A H63D 108.1 . .
C63A C64A H64C 108.5 . .
C63A C64A H64D 108.5 . .
H64C C64A H64D 107.5 . .
C65A C64A C63A 115.1(11) . .
C65A C64A H64C 108.5 . .
C65A C64A H64D 108.5 . .
C64A C65A H65C 110.1 . .
C64A C65A H65D 110.1 . .
C64A C65A H65E 108.1 . .
C64A C65A H65F 108.1 . .
C64A C65A C66A 108(2) . .
C64A C65A C66B 117(5) . .
H65C C65A H65D 108.4 . .
H65E C65A H65F 107.3 . .
C66A C65A H65C 110.1 . .
C66A C65A H65D 110.1 . .
C66B C65A H65E 108.1 . .
C66B C65A H65F 108.1 . .
C65A C66A H66D 109.5 . .
C65A C66A H66E 109.5 . .
C65A C66A H66F 109.5 . .
H66D C66A H66E 109.5 . .
H66D C66A H66F 109.5 . .
H66E C66A H66F 109.5 . .
O1 C33B C34 118.3(15) . .
O1 C33B H33E 107.7 . .
O1 C33B H33F 107.7 . .
C34 C33B H33E 107.7 . .
C34 C33B H33F 107.7 . .
H33E C33B H33F 107.1 . .
C54A C55B C56A 107.7(18) . .
C54A C55B H55E 110.2 . .
C54A C55B H55F 110.2 . .
C56A C55B H55E 110.2 . .
C56A C55B H55F 110.2 . .
H55E C55B H55F 108.5 . .
C58 C59B H59E 95.2 . .
C58 C59B H59F 95.2 . .
H59E C59B H59F 103.2 . .
C60B C59B C58 163(6) . .
C60B C59B H59E 95.2 . .
C60B C59B H59F 95.2 . .
C59B C60B H60E 110.0 . .
C59B C60B H60F 110.0 . .
C59B C60B C61B 108(4) . .
H60E C60B H60F 108.4 . .
C61B C60B H60E 110.0 . .
C61B C60B H60F 110.0 . .
C60B C61B H61G 109.5 . .
C60B C61B H61H 109.5 . .
C60B C61B H61I 109.5 . .
H61G C61B H61H 109.5 . .
H61G C61B H61I 109.5 . .
H61H C61B H61I 109.5 . .
C65A C66B H66G 109.5 . .
C65A C66B H66H 109.5 . .
C65A C66B H66I 109.5 . .
H66G C66B H66H 109.5 . .
H66G C66B H66I 109.5 . .
H66H C66B H66I 109.5 . .
C107 O106 H106 109.5 . .
O106 C107 H10A 110.1 . .
O106 C107 H10B 110.1 . .
O106 C107 C108 107.9(13) . .
H10A C107 H10B 108.4 . .
C108 C107 H10A 110.1 . .
C108 C107 H10B 110.1 . .
C107 C108 H10C 109.5 . .
C107 C108 H10D 109.5 . .
C107 C108 H10E 109.5 . .
H10C C108 H10D 109.5 . .
H10C C108 H10E 109.5 . .
H10D C108 H10E 109.5 . .
C116 O117 H117 109.5 . .
H11A C115 H11B 109.5 . .
H11A C115 H11C 109.5 . .
H11B C115 H11C 109.5 . .
C116 C115 H11A 109.5 . .
C116 C115 H11B 109.5 . .
C116 C115 H11C 109.5 . .
O117 C116 C115 111(2) . .
O117 C116 H11D 109.4 . .
O117 C116 H11E 109.4 . .
C115 C116 H11D 109.4 . .
C115 C116 H11E 109.4 . .
H11D C116 H11E 108.0 . .
C110 O109 H109 109.5 . .
O109 C110 H11F 108.2 . .
O109 C110 H11G 108.2 . .
H11F C110 H11G 107.4 . .
C111 C110 O109 116.2(17) . .
C111 C110 H11F 108.2 . .
C111 C110 H11G 108.2 . .
C110 C111 H11H 109.5 . .
C110 C111 H11I 109.5 . .
C110 C111 H11J 109.5 . .
H11H C111 H11I 109.5 . .
H11H C111 H11J 109.5 . .
H11I C111 H11J 109.5 . .
C113 O112 H112 109.5 . .
O112 C113 H11K 111.0 . .
O112 C113 H11L 111.0 . .
O112 C113 C114 104.0(16) . .
H11K C113 H11L 109.0 . .
C114 C113 H11K 111.0 . .
C114 C113 H11L 111.0 . .
C113 C114 H11M 109.5 . .
C113 C114 H11N 109.5 . .
C113 C114 H11O 109.5 . .
H11M C114 H11N 109.5 . .
H11M C114 H11O 109.5 . .
H11N C114 H11O 109.5 . .
C101 O100 H100 109.5 . .
O100 C101 H10F 111.4 . .
O100 C101 H10G 111.4 . .
O100 C101 C102 102.0(15) . .
H10F C101 H10G 109.2 . .
C102 C101 H10F 111.4 . .
C102 C101 H10G 111.4 . .
C101 C102 H10H 109.5 . .
C101 C102 H10I 109.5 . .
C101 C102 H10J 109.5 . .
H10H C102 H10I 109.5 . .
H10H C102 H10J 109.5 . .
H10I C102 H10J 109.5 . .
C104 O103 H103 109.5 . .
O103 C104 H10K 109.9 . .
O103 C104 H10L 109.9 . .
O103 C104 C105 108.7(18) . .
H10K C104 H10L 108.3 . .
C105 C104 H10K 109.9 . .
C105 C104 H10L 109.9 . .
C104 C105 H10M 109.5 . .
C104 C105 H10N 109.5 . .
C104 C105 H10O 109.5 . .
H10M C105 H10N 109.5 . .
H10M C105 H10O 109.5 . .
H10N C105 H10O 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S1 2.5655(17) .
Ag1 O9 2.363(7) .
Ag1 O11 2.416(6) .
Ag1 S2A 2.4568(16) .
Ag2 S2 2.4986(19) .
Ag2 O12 2.275(7) .
Ag2 O18 2.527(5) 1_455
Ag2 S1A 2.5431(18) .
Ag3 S3 2.5785(17) 1_655
Ag3 S4 2.4737(18) 2_556
Ag3 O13 2.422(6) .
Ag3 O15 2.384(5) .
Ag4 S1 2.4552(18) .
Ag4 O4 2.598(5) .
Ag4 O14 2.352(6) .
Ag4 O16 2.257(5) .
Ag5 O17 2.362(6) .
Ag5 S3A 2.5301(15) .
Ag5 S4A 2.4875(17) 2_867
S1 C34 1.828(7) .
S1 C35 1.822(6) .
S2 C37 1.831(7) .
S2 C38 1.816(8) .
S3 Ag3 2.5784(17) 1_455
S3 C41 1.800(9) .
S3 C42 1.820(7) .
S4 Ag3 2.4738(18) 2_556
S4 C44 1.809(7) .
S4 C45 1.820(8) .
F1 C68 1.299(11) .
F2 C68 1.320(13) .
F3 C68 1.337(13) .
F4 C70 1.310(12) .
F5 C70 1.291(13) .
F6 C70 1.363(11) .
F7 C72 1.360(11) .
F8 C72 1.348(8) .
F9 C72 1.313(9) .
F10 C74 1.320(9) .
F11 C74 1.273(9) .
F12 C74 1.390(10) .
F13 C76 1.333(9) .
F14 C76 1.360(9) .
F15 C76 1.307(8) .
O1 C4 1.370(7) .
O1 C33 1.409(10) .
O1 C33B 1.335(18) .
O2 C6 1.386(8) .
O2 C29 1.434(9) .
O3 C11 1.383(7) .
O3 C39 1.425(8) .
O4 C13 1.386(7) .
O4 C30 1.440(9) .
O5 C18 1.358(9) .
O5 C40 1.390(12) .
O6 C20 1.382(9) .
O6 C31 1.435(10) .
O7 C25 1.374(8) .
O7 C46 1.428(8) .
O8 C27 1.370(8) .
O8 C32 1.434(9) .
O9 C67 1.205(12) .
O10 C67 1.224(11) .
O11 C69 1.242(11) .
O12 C69 1.233(11) .
O13 C71 1.209(9) .
O14 C71 1.238(8) .
O15 C73 1.227(9) .
O16 C73 1.227(8) .
O17 C75 1.235(8) .
O18 Ag2 2.527(5) 1_655
O18 C75 1.231(8) .
C1 C2 1.399(9) .
C1 C6 1.397(10) .
C1 C28 1.520(8) .
C2 H2 0.9300 .
C2 C3 1.402(8) .
C3 C4 1.383(9) .
C3 C7 1.524(8) .
C4 C5 1.381(9) .
C5 H5 0.9300 .
C5 C6 1.390(9) .
C7 H7 0.9800 .
C7 C8 1.526(8) .
C7 C47 1.556(9) .
C8 C9 1.396(8) .
C8 C13 1.387(9) .
C9 H9 0.9300 .
C9 C10 1.404(8) .
C10 C11 1.398(9) .
C10 C14 1.517(8) .
C11 C12 1.373(9) .
C12 H12 0.9300 .
C12 C13 1.403(9) .
C14 H14 0.9800 .
C14 C15 1.532(9) .
C14 C52 1.541(11) .
C15 C16 1.399(10) .
C15 C20 1.369(12) .
C16 H16 0.9300 .
C16 C17 1.378(11) .
C17 C18 1.349(13) .
C17 C21 1.530(11) .
C18 C19 1.391(12) .
C19 H19 0.9300 .
C19 C20 1.381(10) .
C21 H21 0.9800 .
C21 C22 1.547(10) .
C21 C57 1.526(16) .
C22 C23 1.386(9) .
C22 C27 1.402(9) .
C23 H23 0.9300 .
C23 C24 1.402(9) .
C24 C25 1.388(9) .
C24 C28 1.529(9) .
C25 C26 1.389(10) .
C26 H26 0.9300 .
C26 C27 1.396(10) .
C28 H28 0.9800 .
C28 C62 1.522(10) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.495(10) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
C34 H34D 0.9700 .
C34 C33B 1.459(18) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.502(10) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 C37 1.512(9) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 C39 1.506(11) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 C41 1.530(10) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 C43 1.496(9) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44 1.530(8) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 C46 1.503(11) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 C48 1.522(8) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C48 C49 1.518(11) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 C50 1.529(12) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 C51 1.493(13) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C52 C53 1.513(9) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 C54 1.494(12) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C54 C55 1.505(13) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C55 C56 1.505(17) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C57 C58 1.535(12) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C58 H58C 0.9700 .
C58 H58D 0.9700 .
C58 C59 1.553(18) .
C58 C59B 1.548(19) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 C60 1.536(19) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C60 C61 1.494(18) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C62 C63 1.519(9) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C63 C64 1.504(11) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C64 C65 1.521(10) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C65 C66 1.504(14) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 C68 1.530(15) .
C69 C70 1.552(16) .
C71 C72 1.534(11) .
C73 C74 1.526(11) .
C75 C76 1.553(10) .
S1A C34A 1.798(7) .
S1A C35A 1.834(7) .
S2A C37A 1.806(8) .
S2A C38A 1.781(9) .
S3A C41A 1.802(7) .
S3A C42A 1.812(7) .
S4A Ag5 2.4874(17) 2_867
S4A C44A 1.829(7) .
S4A C45A 1.848(9) .
O1A C4A 1.368(8) .
O1A C33A 1.430(8) .
O2A C6A 1.388(9) .
O2A C29A 1.424(10) .
O3A C11A 1.374(7) .
O3A C39A 1.427(8) .
O4A C13A 1.360(8) .
O4A C30A 1.442(9) .
O5A C18A 1.377(7) .
O5A C40A 1.403(9) .
O6A C20A 1.373(9) .
O6A C31A 1.413(10) .
O7A C25A 1.399(8) .
O7A C46A 1.425(9) .
O8A C27A 1.371(8) .
O8A C32A 1.431(10) .
C1A C2A 1.407(10) .
C1A C6A 1.376(11) .
C1A C28A 1.530(9) .
C2A H2A 0.9300 .
C2A C3A 1.391(9) .
C3A C4A 1.394(10) .
C3A C7A 1.513(9) .
C4A C5A 1.396(10) .
C5A H5A 0.9300 .
C5A C6A 1.403(10) .
C7A H7A 0.9800 .
C7A C8A 1.524(9) .
C7A C47A 1.519(10) .
C8A C9A 1.388(9) .
C8A C13A 1.404(9) .
C9A H9A 0.9300 .
C9A C10A 1.399(9) .
C10A C11A 1.393(9) .
C10A C14A 1.525(9) .
C11A C12A 1.386(9) .
C12A H12A 0.9300 .
C12A C13A 1.393(9) .
C14A H14A 0.9800 .
C14A C15A 1.521(9) .
C14A C52A 1.534(12) .
C15A C16A 1.412(10) .
C15A C20A 1.392(12) .
C16A H16A 0.9300 .
C16A C17A 1.377(9) .
C17A C18A 1.413(11) .
C17A C21A 1.524(10) .
C18A C19A 1.389(11) .
C19A H19A 0.9300 .
C19A C20A 1.413(10) .
C21A H21A 0.9800 .
C21A C22A 1.523(9) .
C21A C57A 1.529(12) .
C22A C23A 1.400(9) .
C22A C27A 1.385(9) .
C23A H23A 0.9300 .
C23A C24A 1.380(9) .
C24A C25A 1.392(9) .
C24A C28A 1.543(9) .
C25A C26A 1.385(10) .
C26A H26A 0.9300 .
C26A C27A 1.389(10) .
C28A H28A 0.9800 .
C28A C62A 1.561(10) .
C29A H29D 0.9600 .
C29A H29E 0.9600 .
C29A H29F 0.9600 .
C30A H30D 0.9600 .
C30A H30E 0.9600 .
C30A H30F 0.9600 .
C31A H31D 0.9600 .
C31A H31E 0.9600 .
C31A H31F 0.9600 .
C32A H32D 0.9600 .
C32A H32E 0.9600 .
C32A H32F 0.9600 .
C33A H33C 0.9700 .
C33A H33D 0.9700 .
C33A C34A 1.509(10) .
C34A H34E 0.9700 .
C34A H34F 0.9700 .
C35A H35C 0.9700 .
C35A H35D 0.9700 .
C35A C36A 1.496(10) .
C36A H36C 0.9700 .
C36A H36D 0.9700 .
C36A C37A 1.533(9) .
C37A H37C 0.9700 .
C37A H37D 0.9700 .
C38A H38C 0.9700 .
C38A H38D 0.9700 .
C38A C39A 1.497(10) .
C39A H39C 0.9700 .
C39A H39D 0.9700 .
C40A H40C 0.9700 .
C40A H40D 0.9700 .
C40A C41A 1.522(9) .
C41A H41C 0.9700 .
C41A H41D 0.9700 .
C42A H42C 0.9700 .
C42A H42D 0.9700 .
C42A C43A 1.540(9) .
C43A H43C 0.9700 .
C43A H43D 0.9700 .
C43A C44A 1.507(9) .
C44A H44C 0.9700 .
C44A H44D 0.9700 .
C45A H45C 0.9700 .
C45A H45D 0.9700 .
C45A C46A 1.480(11) .
C46A H46C 0.9700 .
C46A H46D 0.9700 .
C47A H47C 0.9700 .
C47A H47D 0.9700 .
C47A C48A 1.512(9) .
C48A H48C 0.9700 .
C48A H48D 0.9700 .
C48A C49A 1.509(11) .
C49A H49C 0.9700 .
C49A H49D 0.9700 .
C49A C50A 1.530(10) .
C50A H50C 0.9700 .
C50A H50D 0.9700 .
C50A C51A 1.510(13) .
C51A H51D 0.9600 .
C51A H51E 0.9600 .
C51A H51F 0.9600 .
C52A H52C 0.9700 .
C52A H52D 0.9700 .
C52A C53A 1.558(12) .
C53A H53C 0.9700 .
C53A H53D 0.9700 .
C53A C54A 1.492(13) .
C54A H54C 0.9700 .
C54A H54D 0.9700 .
C54A H54E 0.9700 .
C54A H54F 0.9700 .
C54A C55A 1.580(16) .
C54A C55B 1.534(19) .
C55A H55C 0.9700 .
C55A H55D 0.9700 .
C55A C56A 1.512(16) .
C56A H56D 0.9600 .
C56A H56E 0.9600 .
C56A H56F 0.9600 .
C56A H56G 0.9600 .
C56A H56H 0.9600 .
C56A H56I 0.9600 .
C56A C55B 1.54(2) .
C57A H57C 0.9700 .
C57A H57D 0.9700 .
C57A C58A 1.489(11) .
C58A H58E 0.9700 .
C58A H58F 0.9700 .
C58A C59A 1.527(16) .
C59A H59C 0.9700 .
C59A H59D 0.9700 .
C59A C60A 1.545(16) .
C60A H60C 0.9700 .
C60A H60D 0.9700 .
C60A C61A 1.541(17) .
C61A H61D 0.9600 .
C61A H61E 0.9600 .
C61A H61F 0.9600 .
C62A H62C 0.9700 .
C62A H62D 0.9700 .
C62A C63A 1.580(11) .
C63A H63C 0.9700 .
C63A H63D 0.9700 .
C63A C64A 1.524(16) .
C64A H64C 0.9700 .
C64A H64D 0.9700 .
C64A C65A 1.515(13) .
C65A H65C 0.9700 .
C65A H65D 0.9700 .
C65A H65E 0.9700 .
C65A H65F 0.9700 .
C65A C66A 1.516(18) .
C65A C66B 1.54(2) .
C66A H66D 0.9600 .
C66A H66E 0.9600 .
C66A H66F 0.9600 .
C33B H33E 0.9700 .
C33B H33F 0.9700 .
C55B H55E 0.9700 .
C55B H55F 0.9700 .
C59B H59E 0.9700 .
C59B H59F 0.9700 .
C59B C60B 1.53(2) .
C60B H60E 0.9700 .
C60B H60F 0.9700 .
C60B C61B 1.542(14) .
C61B H61G 0.9600 .
C61B H61H 0.9600 .
C61B H61I 0.9600 .
C66B H66G 0.9600 .
C66B H66H 0.9600 .
C66B H66I 0.9600 .
O106 H106 0.8200 .
O106 C107 1.471(15) .
C107 H10A 0.9700 .
C107 H10B 0.9700 .
C107 C108 1.515(16) .
C108 H10C 0.9600 .
C108 H10D 0.9600 .
C108 H10E 0.9600 .
O117 H117 0.8200 .
O117 C116 1.44(2) .
C115 H11A 0.9600 .
C115 H11B 0.9600 .
C115 H11C 0.9600 .
C115 C116 1.515(19) .
C116 H11D 0.9700 .
C116 H11E 0.9700 .
O109 H109 0.8200 .
O109 C110 1.487(16) .
C110 H11F 0.9700 .
C110 H11G 0.9700 .
C110 C111 1.460(16) .
C111 H11H 0.9600 .
C111 H11I 0.9600 .
C111 H11J 0.9600 .
O112 H112 0.8200 .
O112 C113 1.408(17) .
C113 H11K 0.9700 .
C113 H11L 0.9700 .
C113 C114 1.609(18) .
C114 H11M 0.9600 .
C114 H11N 0.9600 .
C114 H11O 0.9600 .
O100 H100 0.8200 .
O100 C101 1.466(16) .
C101 H10F 0.9700 .
C101 H10G 0.9700 .
C101 C102 1.602(18) .
C102 H10H 0.9600 .
C102 H10I 0.9600 .
C102 H10J 0.9600 .
O103 H103 0.8200 .
O103 C104 1.475(19) .
C104 H10K 0.9700 .
C104 H10L 0.9700 .
C104 C105 1.503(19) .
C105 H10M 0.9600 .
C105 H10N 0.9600 .
C105 H10O 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C36 H36A O11 0.97 2.41 3.083(11) 126.4 .
C41 H41A O13 0.97 2.36 3.143(9) 137.9 1_455
C44 H44A O7 0.97 2.48 3.086(10) 120.2 .
C34A H34F O18 0.97 2.35 3.199(8) 145.3 1_455
C52A H52D O3A 0.97 2.34 2.948(9) 120.1 .
C62A H62D O7A 0.97 2.39 3.008(9) 121.0 .
O106 H106 O109 0.82 2.15 2.97(2) 175.4 .
O117 H117 O119 0.82 1.81 2.45(7) 134.2 2_676
C116 H11D O118 0.97 2.28 3.08(8) 140.1 .
O109 H109 O10 0.82 2.27 2.847(12) 127.5 2_666
O112 H112 O9 0.82 2.10 2.849(15) 152.5 .
O100 H100 O106 0.82 1.86 2.67(2) 165.9 .
O103 H103 O100 0.82 2.02 2.79(3) 158.6 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Ag1 S1 C34 C33 -150.4(6) .
Ag1 S1 C34 C33B 165.5(11) .
Ag1 S1 C35 C36 -70.4(5) .
Ag1 O9 C67 O10 9.8(12) .
Ag1 O9 C67 C68 -171.0(6) .
Ag1 O11 C69 O12 -113.0(10) .
Ag1 O11 C69 C70 66.2(10) .
Ag1 S2A C37A C36A -34.6(6) .
Ag1 S2A C38A C39A 76.6(6) .
Ag2 S2 C37 C36 60.1(6) .
Ag2 S2 C38 C39 164.9(4) .
Ag2 O12 C69 O11 -7.5(12) .
Ag2 O12 C69 C70 173.3(6) .
Ag2 O18 C75 O17 47.5(15) 1_655
Ag2 O18 C75 C76 -132.3(8) 1_655
Ag2 S1A C34A C33A 161.2(5) .
Ag2 S1A C35A C36A 0.7(6) .
Ag3 S3 C41 C40 -166.4(5) 1_455
Ag3 S3 C42 C43 -14.1(8) 1_455
Ag3 S4 C44 C43 62.2(6) 2_556
Ag3 S4 C45 C46 166.4(4) 2_556
Ag3 O13 C71 O14 -11.4(16) .
Ag3 O13 C71 C72 167.6(7) .
Ag3 O15 C73 O16 -2.4(13) .
Ag3 O15 C73 C74 174.7(5) .
Ag4 S1 C34 C33 81.0(6) .
Ag4 S1 C34 C33B 37.0(12) .
Ag4 S1 C35 C36 56.1(5) .
Ag4 O4 C13 C8 85.7(6) .
Ag4 O4 C13 C12 -90.6(7) .
Ag4 O14 C71 O13 13.5(12) .
Ag4 O14 C71 C72 -165.6(5) .
Ag4 O16 C73 O15 -26.5(15) .
Ag4 O16 C73 C74 156.4(6) .
Ag5 O17 C75 O18 21.5(10) .
Ag5 O17 C75 C76 -158.7(5) .
Ag5 S3A C41A C40A 165.4(4) .
Ag5 S3A C42A C43A 19.7(6) .
Ag5 S4A C44A C43A -53.1(6) 2_867
Ag5 S4A C45A C46A -177.3(5) 2_867
S1 C34 C33B O1 47(3) .
S1 C35 C36 C37 168.5(5) .
S2 C38 C39 O3 55.1(7) .
S3 C42 C43 C44 -173.3(6) .
S4 C45 C46 O7 51.5(7) .
O1 C4 C5 C6 175.0(6) .
O1 C33 C34 S1 -45.7(9) .
O3 C11 C12 C13 -173.8(7) .
O5 C18 C19 C20 171.3(7) .
O5 C40 C41 S3 175.4(5) .
O7 C25 C26 C27 176.8(7) .
O9 C67 C68 F1 8.7(13) .
O9 C67 C68 F2 131.9(10) .
O9 C67 C68 F3 -112.7(9) .
O10 C67 C68 F1 -172.1(9) .
O10 C67 C68 F2 -48.9(12) .
O10 C67 C68 F3 66.6(11) .
O11 C69 C70 F4 59.5(11) .
O11 C69 C70 F5 -177.6(8) .
O11 C69 C70 F6 -59.0(11) .
O12 C69 C70 F4 -121.3(10) .
O12 C69 C70 F5 1.7(12) .
O12 C69 C70 F6 120.3(9) .
O13 C71 C72 F7 -118.0(8) .
O13 C71 C72 F8 125.2(8) .
O13 C71 C72 F9 3.9(11) .
O14 C71 C72 F7 61.2(9) .
O14 C71 C72 F8 -55.6(9) .
O14 C71 C72 F9 -176.9(7) .
O15 C73 C74 F10 32.5(11) .
O15 C73 C74 F11 163.8(9) .
O15 C73 C74 F12 -78.8(9) .
O16 C73 C74 F10 -149.9(7) .
O16 C73 C74 F11 -18.6(13) .
O16 C73 C74 F12 98.8(8) .
O17 C75 C76 F13 -68.7(9) .
O17 C75 C76 F14 48.1(9) .
O17 C75 C76 F15 166.9(7) .
O18 C75 C76 F13 111.2(7) .
O18 C75 C76 F14 -132.1(7) .
O18 C75 C76 F15 -13.3(10) .
C1 C2 C3 C4 1.7(9) .
C1 C2 C3 C7 -176.0(5) .
C1 C28 C62 C63 -64.6(8) .
C2 C1 C6 O2 179.0(5) .
C2 C1 C6 C5 0.2(9) .
C2 C1 C28 C24 99.2(7) .
C2 C1 C28 C62 -24.3(9) .
C2 C3 C4 O1 -177.1(5) .
C2 C3 C4 C5 1.0(8) .
C2 C3 C7 C8 -105.3(7) .
C2 C3 C7 C47 19.9(8) .
C3 C4 C5 C6 -2.9(9) .
C3 C7 C8 C9 21.6(10) .
C3 C7 C8 C13 -161.0(6) .
C3 C7 C47 C48 73.0(7) .
C4 O1 C33 C34 -165.9(6) .
C4 O1 C33B C34 151.0(14) .
C4 C3 C7 C8 77.1(7) .
C4 C3 C7 C47 -157.6(5) .
C4 C5 C6 O2 -176.4(6) .
C4 C5 C6 C1 2.3(10) .
C6 C1 C2 C3 -2.2(9) .
C6 C1 C28 C24 -81.5(8) .
C6 C1 C28 C62 155.1(6) .
C7 C3 C4 O1 0.6(8) .
C7 C3 C4 C5 178.6(6) .
C7 C8 C9 C10 179.1(7) .
C7 C8 C13 O4 4.6(10) .
C7 C8 C13 C12 -179.1(7) .
C7 C47 C48 C49 -179.2(6) .
C8 C7 C47 C48 -158.3(5) .
C8 C9 C10 C11 1.0(11) .
C8 C9 C10 C14 -178.9(7) .
C9 C8 C13 O4 -177.8(6) .
C9 C8 C13 C12 -1.6(11) .
C9 C10 C11 O3 174.1(7) .
C9 C10 C11 C12 -4.0(12) .
C9 C10 C14 C15 -10.7(10) .
C9 C10 C14 C52 116.9(8) .
C10 C11 C12 C13 4.1(12) .
C10 C14 C15 C16 93.7(8) .
C10 C14 C15 C20 -87.0(8) .
C10 C14 C52 C53 164.4(6) .
C11 O3 C39 C38 72.7(9) .
C11 C10 C14 C15 169.4(7) .
C11 C10 C14 C52 -63.0(8) .
C11 C12 C13 O4 174.8(7) .
C11 C12 C13 C8 -1.2(11) .
C13 C8 C9 C10 1.7(11) .
C14 C10 C11 O3 -6.0(11) .
C14 C10 C11 C12 175.9(7) .
C14 C15 C16 C17 175.9(6) .
C14 C15 C20 O6 3.1(9) .
C14 C15 C20 C19 -174.7(6) .
C14 C52 C53 C54 171.5(6) .
C15 C14 C52 C53 -67.4(7) .
C15 C16 C17 C18 -1.8(10) .
C15 C16 C17 C21 179.9(6) .
C16 C15 C20 O6 -177.6(6) .
C16 C15 C20 C19 4.6(9) .
C16 C17 C18 O5 -170.6(6) .
C16 C17 C18 C19 6.0(11) .
C16 C17 C21 C22 -116.2(9) .
C16 C17 C21 C57 10.8(11) .
C17 C18 C19 C20 -4.9(12) .
C17 C21 C22 C23 36.1(12) .
C17 C21 C22 C27 -148.8(8) .
C17 C21 C57 C58 70.6(10) .
C18 O5 C40 C41 154.4(7) .
C18 C17 C21 C22 65.6(9) .
C18 C17 C21 C57 -167.3(8) .
C18 C19 C20 O6 -178.4(7) .
C18 C19 C20 C15 -0.8(11) .
C20 C15 C16 C17 -3.4(10) .
C21 C17 C18 O5 7.8(10) .
C21 C17 C18 C19 -175.7(7) .
C21 C22 C23 C24 175.1(8) .
C21 C22 C27 O8 2.8(13) .
C21 C22 C27 C26 -177.9(8) .
C21 C57 C58 C59 -177.6(15) .
C21 C57 C58 C59B -164(3) .
C22 C21 C57 C58 -162.6(7) .
C22 C23 C24 C25 1.8(12) .
C22 C23 C24 C28 -171.8(8) .
C23 C22 C27 O8 178.1(8) .
C23 C22 C27 C26 -2.6(13) .
C23 C24 C25 O7 -179.5(7) .
C23 C24 C25 C26 -0.9(12) .
C23 C24 C28 C1 -30.7(10) .
C23 C24 C28 C62 96.1(8) .
C24 C25 C26 C27 -1.7(12) .
C24 C28 C62 C63 169.8(5) .
C25 O7 C46 C45 92.4(8) .
C25 C24 C28 C1 155.8(7) .
C25 C24 C28 C62 -77.3(8) .
C25 C26 C27 O8 -177.2(8) .
C25 C26 C27 C22 3.5(13) .
C27 C22 C23 C24 -0.1(13) .
C28 C1 C2 C3 177.1(6) .
C28 C1 C6 O2 -0.4(9) .
C28 C1 C6 C5 -179.2(6) .
C28 C24 C25 O7 -5.6(10) .
C28 C24 C25 C26 173.0(7) .
C28 C62 C63 C64 172.9(6) .
C29 O2 C6 C1 -174.6(6) .
C29 O2 C6 C5 4.1(9) .
C30 O4 C13 C8 -140.5(7) .
C30 O4 C13 C12 43.2(9) .
C31 O6 C20 C15 165.6(6) .
C31 O6 C20 C19 -16.8(10) .
C32 O8 C27 C22 -176.9(8) .
C32 O8 C27 C26 3.8(13) .
C33 O1 C4 C3 -179.6(6) .
C33 O1 C4 C5 2.4(10) .
C34 S1 C35 C36 179.3(5) .
C35 S1 C34 C33 -40.3(7) .
C35 S1 C34 C33B -84.3(12) .
C35 C36 C37 S2 -172.9(5) .
C37 S2 C38 C39 -84.3(5) .
C38 S2 C37 C36 -52.0(6) .
C39 O3 C11 C10 -176.1(7) .
C39 O3 C11 C12 2.0(11) .
C40 O5 C18 C17 -145.8(8) .
C40 O5 C18 C19 37.8(11) .
C41 S3 C42 C43 87.7(7) .
C42 S3 C41 C40 83.5(6) .
C42 C43 C44 S4 -170.6(6) .
C44 S4 C45 C46 -82.1(5) .
C45 S4 C44 C43 -52.1(6) .
C46 O7 C25 C24 168.0(7) .
C46 O7 C25 C26 -10.6(11) .
C47 C7 C8 C9 -107.1(7) .
C47 C7 C8 C13 70.2(7) .
C47 C48 C49 C50 -60.8(9) .
C48 C49 C50 C51 -173.3(8) .
C52 C14 C15 C16 -34.5(8) .
C52 C14 C15 C20 144.8(6) .
C52 C53 C54 C55 176.6(8) .
C53 C54 C55 C56 -73.0(13) .
C57 C21 C22 C23 -93.9(10) .
C57 C21 C22 C27 81.3(10) .
C57 C58 C59 C60 -168.3(16) .
C57 C58 C59B C60B -179(17) .
C58 C59 C60 C61 163(3) .
C58 C59B C60B C61B 64(19) .
C62 C63 C64 C65 178.5(6) .
C63 C64 C65 C66 177.6(7) .
S1A C35A C36A C37A -175.4(5) .
S2A C38A C39A O3A 75.8(7) .
S3A C42A C43A C44A -177.7(5) .
S4A C45A C46A O7A -63.3(7) .
O1A C4A C5A C6A -174.0(6) .
O1A C33A C34A S1A -170.4(5) .
O3A C11A C12A C13A 174.3(7) .
O5A C18A C19A C20A -174.3(6) .
O5A C40A C41A S3A -176.6(4) .
O7A C25A C26A C27A 175.6(7) .
C1A C2A C3A C4A 2.0(9) .
C1A C2A C3A C7A -177.3(6) .
C1A C28A C62A C63A 57.6(9) .
C2A C1A C6A O2A 176.3(6) .
C2A C1A C6A C5A -4.5(10) .
C2A C1A C28A C24A -87.1(8) .
C2A C1A C28A C62A 37.3(9) .
C2A C3A C4A O1A 173.0(5) .
C2A C3A C4A C5A -6.6(9) .
C2A C3A C7A C8A 117.9(7) .
C2A C3A C7A C47A -8.4(9) .
C3A C4A C5A C6A 5.6(10) .
C3A C7A C8A C9A -26.3(10) .
C3A C7A C8A C13A 150.9(7) .
C3A C7A C47A C48A -72.6(8) .
C4A O1A C33A C34A -150.8(6) .
C4A C3A C7A C8A -61.4(8) .
C4A C3A C7A C47A 172.2(5) .
C4A C5A C6A O2A 179.4(6) .
C4A C5A C6A C1A 0.3(10) .
C6A C1A C2A C3A 3.4(10) .
C6A C1A C28A C24A 92.8(8) .
C6A C1A C28A C62A -142.9(7) .
C7A C3A C4A O1A -7.6(8) .
C7A C3A C4A C5A 172.8(6) .
C7A C8A C9A C10A 176.7(7) .
C7A C8A C13A O4A 1.2(10) .
C7A C8A C13A C12A -177.1(7) .
C7A C47A C48A C49A -178.4(7) .
C8A C7A C47A C48A 161.0(6) .
C8A C9A C10A C11A -0.4(11) .
C8A C9A C10A C14A -175.9(7) .
C9A C8A C13A O4A 178.5(6) .
C9A C8A C13A C12A 0.2(11) .
C9A C10A C11A O3A -174.8(7) .
C9A C10A C11A C12A 1.6(11) .
C9A C10A C14A C15A 4.1(11) .
C9A C10A C14A C52A -122.6(8) .
C10A C11A C12A C13A -1.9(12) .
C10A C14A C15A C16A -81.7(9) .
C10A C14A C15A C20A 99.5(8) .
C10A C14A C52A C53A -158.5(8) .
C11A O3A C39A C38A 176.1(6) .
C11A C10A C14A C15A -171.2(7) .
C11A C10A C14A C52A 62.1(9) .
C11A C12A C13A O4A -177.2(7) .
C11A C12A C13A C8A 1.0(11) .
C13A C8A C9A C10A -0.5(11) .
C14A C10A C11A O3A 0.7(11) .
C14A C10A C11A C12A 177.2(7) .
C14A C15A C16A C17A -175.7(6) .
C14A C15A C20A O6A -3.9(9) .
C14A C15A C20A C19A 174.8(6) .
C14A C52A C53A C54A 173.2(11) .
C15A C14A C52A C53A 73.0(9) .
C15A C16A C17A C18A 1.2(9) .
C15A C16A C17A C21A -179.8(6) .
C16A C15A C20A O6A 177.3(6) .
C16A C15A C20A C19A -4.0(9) .
C16A C17A C18A O5A 173.6(5) .
C16A C17A C18A C19A -5.0(9) .
C16A C17A C21A C22A 119.1(7) .
C16A C17A C21A C57A -8.2(9) .
C17A C18A C19A C20A 4.2(10) .
C17A C21A C22A C23A -32.1(10) .
C17A C21A C22A C27A 146.8(7) .
C17A C21A C57A C58A -73.4(8) .
C18A O5A C40A C41A -163.5(5) .
C18A C17A C21A C22A -62.0(7) .
C18A C17A C21A C57A 170.7(6) .
C18A C19A C20A O6A 179.2(6) .
C18A C19A C20A C15A 0.5(9) .
C20A C15A C16A C17A 3.2(9) .
C21A C17A C18A O5A -5.4(8) .
C21A C17A C18A C19A 176.0(6) .
C21A C22A C23A C24A 176.9(7) .
C21A C22A C27A O8A 2.5(11) .
C21A C22A C27A C26A -176.8(7) .
C21A C57A C58A C59A 169.3(8) .
C22A C21A C57A C58A 160.2(6) .
C22A C23A C24A C25A 0.5(11) .
C22A C23A C24A C28A -175.8(7) .
C23A C22A C27A O8A -178.5(7) .
C23A C22A C27A C26A 2.2(12) .
C23A C24A C25A O7A -175.7(6) .
C23A C24A C25A C26A 1.0(11) .
C23A C24A C28A C1A 8.4(11) .
C23A C24A C28A C62A -116.8(7) .
C24A C25A C26A C27A -0.9(12) .
C24A C28A C62A C63A -176.6(7) .
C25A O7A C46A C45A -100.2(8) .
C25A C24A C28A C1A -167.8(7) .
C25A C24A C28A C62A 67.0(9) .
C25A C26A C27A O8A 179.9(7) .
C25A C26A C27A C22A -0.8(12) .
C27A C22A C23A C24A -2.1(11) .
C28A C1A C2A C3A -176.8(6) .
C28A C1A C6A O2A -3.6(9) .
C28A C1A C6A C5A 175.6(6) .
C28A C24A C25A O7A 0.7(10) .
C28A C24A C25A C26A 177.4(7) .
C28A C62A C63A C64A 54.8(11) .
C29A O2A C6A C1A -171.8(6) .
C29A O2A C6A C5A 9.0(10) .
C30A O4A C13A C8A -163.8(7) .
C30A O4A C13A C12A 14.4(11) .
C31A O6A C20A C15A -173.2(6) .
C31A O6A C20A C19A 8.2(9) .
C32A O8A C27A C22A -171.4(9) .
C32A O8A C27A C26A 7.9(13) .
C33A O1A C4A C3A 138.2(6) .
C33A O1A C4A C5A -42.2(9) .
C34A S1A C35A C36A -101.5(6) .
C35A S1A C34A C33A -89.0(6) .
C35A C36A C37A S2A -172.1(5) .
C37A S2A C38A C39A -44.1(7) .
C38A S2A C37A C36A 84.9(6) .
C39A O3A C11A C10A -168.0(7) .
C39A O3A C11A C12A 15.6(11) .
C40A O5A C18A C17A 150.1(6) .
C40A O5A C18A C19A -31.3(9) .
C41A S3A C42A C43A -82.5(6) .
C42A S3A C41A C40A -85.2(5) .
C42A C43A C44A S4A 175.6(5) .
C44A S4A C45A C46A 72.0(6) .
C45A S4A C44A C43A 55.3(6) .
C46A O7A C25A C24A -155.5(7) .
C46A O7A C25A C26A 27.8(11) .
C47A C7A C8A C9A 102.7(8) .
C47A C7A C8A C13A -80.1(8) .
C47A C48A C49A C50A 173.5(8) .
C48A C49A C50A C51A 179.4(10) .
C52A C14A C15A C16A 46.0(8) .
C52A C14A C15A C20A -132.8(7) .
C52A C53A C54A C55A -169.0(14) .
C52A C53A C54A C55B 148(3) .
C53A C54A C55A C56A 175.8(17) .
C53A C54A C55B C56A 131(3) .
C57A C21A C22A C23A 95.7(8) .
C57A C21A C22A C27A -85.4(8) .
C57A C58A C59A C60A 170.6(9) .
C58A C59A C60A C61A -72.6(16) .
C62A C63A C64A C65A 60.2(13) .
C63A C64A C65A C66A 78(2) .
C63A C64A C65A C66B 50(5) .
C33B O1 C4 C3 130.5(16) .
C33B O1 C4 C5 -47.5(18) .
