#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:16:15 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/41/7224196.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_7224196
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
'C78 H103 Ag4.5 F13.5 O17.5 S6, 0.5(C2 H5 O), 2.5(O)'
_chemical_formula_sum            'C79 H111 Ag4.5 F13.5 O20.5 S6'
_chemical_formula_weight         2322.95
_chemical_name_common
;
n-Ag4.5[C-pentyl tetramethoxy resorcinarene bis-thiacrown][trifluoroacetate]4.5 ethanol solvate hydrate
;
_chemical_name_systematic
'n-Ag4.5[C-pentyl tetramethoxy resorcinarene bis-thiacrown][trifluoroacetate]4.5 ethanol solvate hydrate'
_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             2015-08-13
_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                90
_cell_angle_beta                 94.729(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9657(3)
_cell_length_b                   31.1456(7)
_cell_length_c                   22.3769(6)
_cell_measurement_reflns_used    22952
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      74.1470
_cell_measurement_theta_min      3.9700
_cell_volume                     10394.7(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      120.00(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
  1 omega  -49.00   33.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000 -180.0000 82

  2 omega -114.00  -14.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000   30.0000 100

  3 omega   31.00  139.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -77.0000    0.0000 108

  4 omega   78.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   61.0000  150.0000 100

  5 omega   24.00  108.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000   90.0000 84

  6 omega   25.00  159.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -15.0000  -30.0000 134

  7 omega -114.00  -14.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000 -150.0000 100

  8 omega  -30.00   70.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6513  -57.0000  -90.0000 100

  9 omega   30.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000  120.0000 61

 10 omega   24.00  108.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000 -120.0000 84

 11 omega   78.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   30.0000    0.0000 100

 12 omega   74.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   77.0000   60.0000 104

 13 omega -114.00  -77.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000  -60.0000 37

 14 omega -114.00  -14.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000  120.0000 100
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0705938000
_diffrn_orient_matrix_UB_12      0.0114804000
_diffrn_orient_matrix_UB_13      -0.0438005000
_diffrn_orient_matrix_UB_21      -0.0044485000
_diffrn_orient_matrix_UB_22      0.0474779000
_diffrn_orient_matrix_UB_23      0.0188297000
_diffrn_orient_matrix_UB_31      0.0753230000
_diffrn_orient_matrix_UB_32      -0.0078648000
_diffrn_orient_matrix_UB_33      0.0499327000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77724
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.160
_diffrn_reflns_theta_min         3.426
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48343
_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    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             4712
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, ethanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         20645
_refine_ls_number_restraints     419
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0918
_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)+(0.1644P)²+28.1016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.2876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14529
_reflns_number_total             20645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00243a2.cif
_cod_data_source_block           2-A
_cod_depositor_comments
'Adding full bibliography for 7224194--7224197.cif.'
_cod_original_cell_volume        10394.8(4)
_cod_original_formula_sum        'C79 H111 Ag4.50 F13.50 O20.50 S6'
_cod_database_code               7224196
_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 99.73
_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 O(H) groups
2. Restrained distances
 F9-F8
 2.27 with sigma of 0.02
 F8-F7
 2.27 with sigma of 0.02
 O100-C101
 1.43 with sigma of 0.02
 C101-C102
 1.54 with sigma of 0.02
 O100-C101
 1.43 with sigma of 0.02
 C102-C101
 1.54 with sigma of 0.02
 C52-C51 = C50-C51
 1.54 with sigma of 0.02
 C53-C52
 1.54 with sigma of 0.02
 C62B-C63B
 1.54 with sigma of 0.02
 F7B-F8B
 2.27 with sigma of 0.02
 F9B-F7B
 2.27 with sigma of 0.02
 C77-O17
 1.2 with sigma of 0.02
 O18-C77
 1.2 with sigma of 0.02
 C78-C77
 1.54 with sigma of 0.02
 C78-O17
 2.3 with sigma of 0.02
 F15-C78 = F13-C78 = F14-C78
 1.39 with sigma of 0.02
 F15-F14
 2.27 with sigma of 0.02
 F14-F13
 2.27 with sigma of 0.02
 F13-F15
 2.27 with sigma of 0.02
 O103-C104
 1.43 with sigma of 0.02
 C105-C104
 1.54 with sigma of 0.02
 C53B-C52B
 1.54 with sigma of 0.02
 C68-C67 = C67-C66 = C65-C66 = C65-C64
 1.54 with sigma of 0.02
 C57-C58 = C55-C56 = C56-C57 = C55-C54
 1.54 with sigma of 0.02
 F8-C74 = F7-C74 = F9-C74
 1.39 with sigma of 0.02
 S1-C35 = S1-C34 = S1B-C34 = S1B-C35B
 1.83 with sigma of 0.02
 C61-C62B
 1.54 with sigma of 0.02
 C62-C61 = C63-C62
 1.54 with sigma of 0.02
 C71-C72
 1.54 with sigma of 0.02
 F6-C72 = F4-C72 = F5-C72
 1.39 with sigma of 0.02
 F12-C76
 1.39 with sigma of 0.02
 F8B-C74 = F7B-C74 = F9B-C74
 1.39 with sigma of 0.02
 S5B-C45 = S5-C45 = S5-C44 = S5B-C44B
 1.83 with sigma of 0.02
 C50B-C49 = C51B-C50B = C52B-C51B
 1.54 with sigma of 0.02
 C36-C35 \\sim C36-C35B
 with sigma of 0.02
 C44B-C43B \\sim C44-C43
 with sigma of 0.02
 S4-C43 \\sim S4B-C43B
 with sigma of 0.02
3. Rigid bond restraints
 C102, C101, O100
 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
 C65, C66, C67, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S1, S1B, C35, C35B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C61, C62B, C63, C63B, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S4B, S4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C44B, C43B, C44, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C74, F8, F7B, F7, F9B, F9, F8B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S5, S5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O14, C73, O13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F4, F6, C72, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52B, C51B, C50B, C50, C51, C52, C53B, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C102 \\sim C101 \\sim O100: 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
C65 \\sim C66 \\sim C67 \\sim C68: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
S1 \\sim S1B \\sim C35 \\sim C35B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C61 \\sim C62B \\sim C62 \\sim C63B \\sim C63: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
S4B \\sim S4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C44 \\sim C44B \\sim C43B \\sim C43: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C74 \\sim F8 \\sim F7B \\sim F7 \\sim F9B \\sim F9 \\sim F8B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
S5 \\sim S5B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O14 \\sim C73 \\sim O13: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
F6 \\sim F4 \\sim C72 \\sim F5: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C52 \\sim C52B \\sim C51 \\sim C50 \\sim C50B \\sim C51B \\sim C53B \\sim C53:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O106) \\sim Ueq, Uanis(O110) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F7) = Uanis(F8) = Uanis(F9)
Uanis(F13) = Uanis(F14) = Uanis(F15)
Uanis(O17) = Uanis(O18)
Uanis(C78) = Uanis(C77)
Uanis(C44) = Uanis(C44B)
Uanis(C50B) = Uanis(C50)
5. Others
 Fixed Sof: Ag5(0.5) S1(0.53) S4(0.5) S5(0.5) F7(0.51) F8(0.51) F9(0.51)
 F13(0.5) F14(0.5) F15(0.5) O17(0.5) O18(0.5) H34A(0.53) H34B(0.53) H34C(0.47)
 H34D(0.47) C35(0.53) H35A(0.53) H35B(0.53) H36A(0.53) H36B(0.53) H36C(0.47)
 H36D(0.47) H42C(0.5) H42D(0.5) H42A(0.5) H42B(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) H45C(0.5) H45D(0.5) H45A(0.5) H45B(0.5)
 H49A(0.65) H49B(0.65) H49C(0.35) H49D(0.35) C50(0.65) H50A(0.65) H50B(0.65)
 C51(0.65) H51A(0.65) H51B(0.65) C52(0.65) H52A(0.65) H52B(0.65) C53(0.65)
 H53A(0.65) H53B(0.65) H53C(0.65) H61C(0.47) H61D(0.47) H61A(0.53) H61B(0.53)
 C62(0.53) H62A(0.53) H62B(0.53) C63(0.53) H63A(0.53) H63B(0.53) H63C(0.53)
 C77(0.5) C78(0.5) S1B(0.47) S4B(0.5) S5B(0.5) F7B(0.49) F8B(0.49) F9B(0.49)
 C35B(0.47) H35C(0.47) H35D(0.47) C43B(0.5) H43C(0.5) H43D(0.5) C44B(0.5)
 H44C(0.5) H44D(0.5) C50B(0.35) H50C(0.35) H50D(0.35) C51B(0.35) H51C(0.35)
 H51D(0.35) C52B(0.35) H52C(0.35) H52D(0.35) C53B(0.35) H53D(0.35) H53E(0.35)
 H53F(0.35) C62B(0.47) H62C(0.47) H62D(0.47) C63B(0.47) H63D(0.47) H63E(0.47)
 H63F(0.47) O100(0.5) C101(0.5) H10F(0.5) H10G(0.5) C102(0.5) H10H(0.5)
 H10I(0.5) H10J(0.5) O103(0.5) H13(0.5) C104(0.5) H10A(0.5) H10B(0.5) C105(0.5)
 H10C(0.5) H10D(0.5) H10E(0.5) O106(0.5) O107(0.5) O108(0.5) O109(0.5) O110(0.5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C34(H34C,H34D), C35(H35A,H35B), C36(H36A,
 H36B), C36(H36C,H36D), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42C,H42D), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45C,H45D), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C49(H49C,H49D), C50(H50A,H50B),
 C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C59(H59A,H59B), C60(H60A,H60B), C61(H61C,H61D), C61(H61A,
 H61B), C62(H62A,H62B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C35B(H35C,H35D), C43B(H43C,H43D), C44B(H44C,H44D), C50B(H50C,
 H50D), C51B(H51C,H51D), C52B(H52C,H52D), C62B(H62C,H62D), C101(H10F,H10G),
 C104(H10A,H10B)
6.c Me refined with riding coordinates:
 C53(H53A,H53B,H53C), C53B(H53D,H53E,H53F)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26)
6.e Tetrahedral OH refined with riding coordinates:
 O103(H13)
6.f Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C58(H58A,H58B,H58C), C63(H63A,H63B,H63C), C68(H68A,H68B,H68C),
 C63B(H63D,H63E,H63F), C102(H10H,H10I,H10J), C105(H10C,H10D,H10E)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.47032(4) 0.92944(2) 0.22357(3) 0.05639(19) Uani 1 1 d . . . . .
Ag2 Ag 0.66029(5) 0.93304(2) 0.26772(4) 0.0684(2) Uani 1 1 d . . . . .
Ag3 Ag 0.52338(5) 0.44151(2) 0.23064(4) 0.0702(2) Uani 1 1 d . . . . .
Ag4 Ag 0.34729(4) 0.44761(2) 0.28177(4) 0.0688(2) Uani 1 1 d . . . . .
Ag5 Ag 0.41573(11) 0.59842(5) 0.29908(8) 0.0763(4) Uani 0.5 1 d . . P A 1
S1 S 0.4350(3) 0.85224(13) 0.22503(19) 0.0546(9) Uani 0.53 1 d D U P B 1
S2 S 0.64626(14) 0.86644(7) 0.20280(10) 0.0580(5) Uani 1 1 d . . . . .
S3 S 0.82373(13) 0.90760(6) 0.29700(10) 0.0544(5) Uani 1 1 d . . . . .
S4 S 0.5481(2) 0.51623(12) 0.2581(2) 0.0481(8) Uani 0.5 1 d . U P A 1
S5 S 0.3455(3) 0.53146(16) 0.2504(2) 0.0639(11) Uani 0.5 1 d D U P A 1
S6 S 0.18499(12) 0.46790(6) 0.30966(9) 0.0496(4) Uani 1 1 d . . . . .
F1 F 0.6394(9) 0.9682(5) 0.0445(5) 0.176(6) Uani 1 1 d . . . . .
F2 F 0.5422(5) 1.0178(3) 0.0593(4) 0.112(3) Uani 1 1 d . . . . .
F3 F 0.6780(6) 1.0277(5) 0.0862(7) 0.201(7) Uani 1 1 d . . . . .
F4 F 0.4861(11) 1.0526(3) 0.3673(7) 0.188(5) Uani 1 1 d D U . . .
F5 F 0.5839(12) 1.0273(8) 0.4257(9) 0.311(11) Uani 1 1 d D U . . .
F6 F 0.4488(16) 1.0040(4) 0.4255(8) 0.246(8) Uani 1 1 d D U . . .
F7 F 0.3999(12) 0.3496(9) 0.0757(10) 0.171(6) Uani 0.51 1 d D U P C 1
F8 F 0.2637(14) 0.3474(9) 0.1107(10) 0.171(6) Uani 0.51 1 d D U P C 1
F9 F 0.3028(15) 0.4041(8) 0.0570(10) 0.171(6) Uani 0.51 1 d D U P C 1
F10 F 0.5582(7) 0.3210(3) 0.3666(5) 0.148(5) Uani 1 1 d . . . . .
F11 F 0.4288(8) 0.3223(3) 0.3955(5) 0.142(4) Uani 1 1 d . . . . .
F12 F 0.5193(7) 0.3595(3) 0.4405(4) 0.131(3) Uani 1 1 d D . . . .
F13 F 0.4167(16) 0.7277(9) 0.1688(13) 0.242(10) Uani 0.5 1 d D . P A 1
F14 F 0.5556(19) 0.7047(9) 0.1686(13) 0.242(10) Uani 0.5 1 d D . P A 1
F15 F 0.511(2) 0.7337(8) 0.2529(11) 0.242(10) Uani 0.5 1 d D . P A 1
O1 O 0.3456(4) 0.79045(18) 0.3293(3) 0.0635(16) Uani 1 1 d . . . . .
O2 O 0.2464(4) 0.6443(2) 0.2884(3) 0.0700(18) Uani 1 1 d . . . . .
O3 O 0.7322(4) 0.84531(16) 0.3886(3) 0.0490(12) Uani 1 1 d . . . . .
O4 O 0.4340(5) 0.85978(19) 0.4564(4) 0.0712(19) Uani 1 1 d . . . . .
O5 O 0.6660(4) 0.58521(17) 0.3095(2) 0.0509(12) Uani 1 1 d . . . . .
O6 O 0.7390(5) 0.73315(19) 0.2654(3) 0.0629(16) Uani 1 1 d . . . . .
O7 O 0.2994(3) 0.52997(16) 0.3992(3) 0.0505(13) Uani 1 1 d . . . . .
O8 O 0.6219(3) 0.51383(14) 0.4331(3) 0.0461(12) Uani 1 1 d . . . . .
O9 O 0.5266(5) 0.9720(3) 0.1547(4) 0.099(3) Uani 1 1 d . . . . .
O10 O 0.6722(5) 0.9736(3) 0.1769(5) 0.113(4) Uani 1 1 d . . . . .
O11 O 0.4745(6) 0.9768(4) 0.3074(4) 0.107(3) Uani 1 1 d . . . . .
O12 O 0.6173(7) 0.9729(3) 0.3428(5) 0.118(4) Uani 1 1 d . . . . .
O13 O 0.4481(5) 0.4091(4) 0.1518(5) 0.122(4) Uani 1 1 d . U . . .
O14 O 0.3263(7) 0.4031(6) 0.1940(5) 0.168(6) Uani 1 1 d . U . . .
O15 O 0.5300(5) 0.3910(3) 0.3067(4) 0.080(2) Uani 1 1 d . . . . .
O16 O 0.4072(5) 0.4032(3) 0.3517(4) 0.088(3) Uani 1 1 d . . . . .
O17 O 0.480(3) 0.6586(13) 0.2761(19) 0.244(19) Uani 0.5 1 d D . P A 1
O18 O 0.398(3) 0.6505(12) 0.1925(16) 0.244(19) Uani 0.5 1 d D . P A 1
C1 C 0.3188(5) 0.6631(2) 0.3816(4) 0.0521(19) Uani 1 1 d . . . . .
C2 C 0.3585(5) 0.6944(2) 0.4195(4) 0.0512(19) Uani 1 1 d . . . . .
H2 H 0.3812 0.6861 0.4577 0.061 Uiso 1 1 calc R . . . .
C3 C 0.3662(5) 0.7377(2) 0.4035(4) 0.0495(19) Uani 1 1 d . . . . .
C4 C 0.3324(5) 0.7487(3) 0.3453(5) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.2926(5) 0.7180(3) 0.3062(4) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.2707 0.7257 0.2676 0.069 Uiso 1 1 calc R . . . .
C6 C 0.2857(5) 0.6755(3) 0.3254(4) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.4008(5) 0.7726(3) 0.4469(4) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.3565 0.7959 0.4433 0.066 Uiso 1 1 calc R . . . .
C8 C 0.4896(5) 0.7921(2) 0.4324(4) 0.0464(17) Uani 1 1 d . . . . .
C9 C 0.5605(5) 0.7672(2) 0.4139(3) 0.0421(15) Uani 1 1 d . . . . .
H9 H 0.5516 0.7378 0.4094 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6430(5) 0.7840(2) 0.4021(3) 0.0417(15) Uani 1 1 d . . . . .
C11 C 0.6538(5) 0.8287(2) 0.4072(3) 0.0430(15) Uani 1 1 d . . . . .
C12 C 0.5846(5) 0.8552(3) 0.4248(4) 0.0520(18) Uani 1 1 d . . . . .
H12 H 0.5922 0.8848 0.4278 0.062 Uiso 1 1 calc R . . . .
C13 C 0.5047(6) 0.8359(3) 0.4376(4) 0.056(2) Uani 1 1 d . . . . .
C14 C 0.7221(5) 0.7582(2) 0.3830(4) 0.0441(16) Uani 1 1 d . . . . .
H14 H 0.7452 0.7735 0.3492 0.053 Uiso 1 1 calc R . . . .
C15 C 0.7000(5) 0.7129(2) 0.3617(3) 0.0433(16) Uani 1 1 d . . . . .
C16 C 0.6762(4) 0.6806(2) 0.4003(3) 0.0381(14) Uani 1 1 d . . . . .
H16 H 0.6666 0.6881 0.4395 0.046 Uiso 1 1 calc R . . . .
C17 C 0.6661(4) 0.6379(2) 0.3841(3) 0.0374(14) Uani 1 1 d . . . . .
C18 C 0.6789(4) 0.6274(2) 0.3248(3) 0.0404(14) Uani 1 1 d . . . . .
C19 C 0.7029(5) 0.6590(3) 0.2839(4) 0.0503(18) Uani 1 1 d . . . . .
H19 H 0.7113 0.6517 0.2445 0.060 Uiso 1 1 calc R . . . .
C20 C 0.7137(5) 0.7006(2) 0.3029(4) 0.0470(17) Uani 1 1 d . . . . .
C21 C 0.6511(4) 0.6017(2) 0.4285(3) 0.0385(14) Uani 1 1 d . . . . .
H21 H 0.6928 0.5787 0.4198 0.046 Uiso 1 1 calc R . . . .
C22 C 0.5574(4) 0.5822(2) 0.4206(3) 0.0368(13) Uani 1 1 d . . . . .
C23 C 0.4798(4) 0.6074(2) 0.4125(3) 0.0386(14) Uani 1 1 d . . . . .
H23 H 0.4863 0.6370 0.4102 0.046 Uiso 1 1 calc R . . A .
C24 C 0.3932(4) 0.5902(2) 0.4075(3) 0.0394(14) Uani 1 1 d . . . . .
C25 C 0.3848(5) 0.5457(2) 0.4094(3) 0.0410(15) Uani 1 1 d . . . . .
C26 C 0.4598(5) 0.5191(2) 0.4195(3) 0.0422(15) Uani 1 1 d . . . . .
H26 H 0.4530 0.4896 0.4231 0.051 Uiso 1 1 calc R . . . .
C27 C 0.5459(4) 0.5378(2) 0.4241(3) 0.0379(14) Uani 1 1 d . . . . .
C28 C 0.3068(5) 0.6172(3) 0.4022(4) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.2655 0.6033 0.3719 0.065 Uiso 1 1 calc R . . . .
C29 C 0.1828(10) 0.6583(5) 0.2431(7) 0.103(4) Uani 1 1 d . . . . .
H29A H 0.2123 0.6649 0.2077 0.155 Uiso 1 1 calc GR . . . .
H29B H 0.1535 0.6836 0.2563 0.155 Uiso 1 1 calc GR . . . .
H29C H 0.1392 0.6362 0.2343 0.155 Uiso 1 1 calc GR . . . .
C30 C 0.4440(8) 0.9052(3) 0.4565(7) 0.089(4) Uani 1 1 d . . . . .
H30A H 0.4469 0.9152 0.4162 0.134 Uiso 1 1 calc GR . . . .
H30B H 0.4982 0.9129 0.4800 0.134 Uiso 1 1 calc GR . . . .
H30C H 0.3937 0.9182 0.4735 0.134 Uiso 1 1 calc GR . . . .
C31 C 0.7783(11) 0.7198(4) 0.2117(6) 0.107(5) Uani 1 1 d . . . . .
H31A H 0.7353 0.7035 0.1869 0.161 Uiso 1 1 calc GR . . . .
H31B H 0.8302 0.7024 0.2223 0.161 Uiso 1 1 calc GR . . . .
H31C H 0.7957 0.7447 0.1901 0.161 Uiso 1 1 calc GR . . . .
C32 C 0.6138(5) 0.4682(2) 0.4236(4) 0.0510(18) Uani 1 1 d . . . . .
H32A H 0.5876 0.4628 0.3837 0.077 Uiso 1 1 calc GR . . . .
H32B H 0.5763 0.4562 0.4522 0.077 Uiso 1 1 calc GR . . . .
H32C H 0.6721 0.4553 0.4287 0.077 Uiso 1 1 calc GR . . . .
C33 C 0.3061(6) 0.8041(4) 0.2718(6) 0.083(4) Uani 1 1 d . . . . .
H33A H 0.2413 0.8024 0.2706 0.100 Uiso 1 1 calc R . . . .
H33B H 0.3262 0.7858 0.2405 0.100 Uiso 1 1 calc R . . . .
C34 C 0.3352(5) 0.8501(3) 0.2624(5) 0.075(3) Uani 1 1 d D . . . .
H34A H 0.3450 0.8643 0.3010 0.090 Uiso 0.53 1 calc R . P B 1
H34B H 0.2879 0.8653 0.2389 0.090 Uiso 0.53 1 calc R . P B 1
H34C H 0.3036 0.8686 0.2885 0.090 Uiso 0.47 1 calc R . P B 2
H34D H 0.3170 0.8583 0.2214 0.090 Uiso 0.47 1 calc R . P B 2
C35 C 0.5155(9) 0.8150(5) 0.2404(10) 0.063(4) Uani 0.53 1 d D U P B 1
H35A H 0.5021 0.8022 0.2782 0.075 Uiso 0.53 1 calc R . P B 1
H35B H 0.5039 0.7928 0.2103 0.075 Uiso 0.53 1 calc R . P B 1
C36 C 0.6080(6) 0.8208(3) 0.2451(5) 0.060(2) Uani 1 1 d . . . . .
H36A H 0.6359 0.7949 0.2312 0.072 Uiso 0.53 1 calc R . P B 1
H36B H 0.6283 0.8246 0.2870 0.072 Uiso 0.53 1 calc R . P B 1
H36C H 0.5943 0.7975 0.2171 0.072 Uiso 0.47 1 calc R . P B 2
H36D H 0.6574 0.8115 0.2728 0.072 Uiso 0.47 1 calc R . P B 2
C37 C 0.7661(6) 0.8541(3) 0.2039(4) 0.060(2) Uani 1 1 d . . . . .
H37A H 0.7724 0.8260 0.1860 0.072 Uiso 1 1 calc R . . . .
H37B H 0.7935 0.8748 0.1787 0.072 Uiso 1 1 calc R . . . .
C38 C 0.8176(6) 0.8541(3) 0.2643(4) 0.0543(19) Uani 1 1 d . . . . .
H38A H 0.8778 0.8436 0.2603 0.065 Uiso 1 1 calc R . . . .
H38B H 0.7888 0.8349 0.2908 0.065 Uiso 1 1 calc R . . . .
C39 C 0.8423(6) 0.8983(3) 0.3768(4) 0.062(2) Uani 1 1 d . . . . .
H39A H 0.8854 0.8752 0.3837 0.075 Uiso 1 1 calc R . . . .
H39B H 0.8684 0.9239 0.3957 0.075 Uiso 1 1 calc R . . . .
C40 C 0.7592(7) 0.8870(3) 0.4060(4) 0.060(2) Uani 1 1 d . . . . .
H40A H 0.7707 0.8884 0.4492 0.072 Uiso 1 1 calc R . . . .
H40B H 0.7119 0.9073 0.3939 0.072 Uiso 1 1 calc R . . . .
C41 C 0.6904(6) 0.5710(3) 0.2522(5) 0.066(3) Uani 1 1 d . . . . .
H41A H 0.7546 0.5734 0.2497 0.079 Uiso 1 1 calc R . . . .
H41B H 0.6600 0.5879 0.2203 0.079 Uiso 1 1 calc R . . . .
C42 C 0.6617(5) 0.5250(3) 0.2475(5) 0.060(2) Uani 1 1 d . . . . .
H42C H 0.6674 0.5119 0.2869 0.072 Uiso 0.5 1 calc R . P A 2
H42D H 0.7002 0.5095 0.2221 0.072 Uiso 0.5 1 calc R . P A 2
H42A H 0.6980 0.5084 0.2771 0.072 Uiso 0.5 1 calc R . P A 1
H42B H 0.6735 0.5143 0.2082 0.072 Uiso 0.5 1 calc R . P A 1
C43 C 0.4924(10) 0.5413(7) 0.1900(9) 0.069(5) Uani 0.5 1 d . U P A 1
H43A H 0.4951 0.5723 0.1942 0.082 Uiso 0.5 1 calc R . P A 1
H43B H 0.5245 0.5335 0.1556 0.082 Uiso 0.5 1 calc R . P A 1
C44 C 0.3947(10) 0.5275(6) 0.1784(7) 0.059(3) Uani 0.5 1 d D U P A 1
H44A H 0.3909 0.4983 0.1635 0.071 Uiso 0.5 1 calc R . P A 1
H44B H 0.3633 0.5463 0.1491 0.071 Uiso 0.5 1 calc R . P A 1
C45 C 0.2195(6) 0.5257(4) 0.2208(6) 0.090(4) Uani 1 1 d D . . . .
H45C H 0.2193 0.5561 0.2115 0.108 Uiso 0.5 1 calc R . P A 2
H45D H 0.1792 0.5122 0.1902 0.108 Uiso 0.5 1 calc R . P A 2
H45A H 0.1983 0.5509 0.1984 0.108 Uiso 0.5 1 calc R . P A 1
H45B H 0.2096 0.5004 0.1959 0.108 Uiso 0.5 1 calc R . P A 1
C46 C 0.1755(6) 0.5216(3) 0.2781(4) 0.059(2) Uani 1 1 d . . . . .
H46A H 0.1125 0.5289 0.2708 0.070 Uiso 1 1 calc R . . . .
H46B H 0.2026 0.5419 0.3071 0.070 Uiso 1 1 calc R . . . .
C47 C 0.1857(5) 0.4774(2) 0.3902(4) 0.0487(17) Uani 1 1 d . . . . .
H47A H 0.1458 0.5011 0.3972 0.058 Uiso 1 1 calc R . . . .
H47B H 0.1632 0.4520 0.4092 0.058 Uiso 1 1 calc R . . . .
C48 C 0.2780(5) 0.4875(2) 0.4181(4) 0.0479(17) Uani 1 1 d . . . . .
H48A H 0.2790 0.4863 0.4615 0.058 Uiso 1 1 calc R . . . .
H48B H 0.3211 0.4671 0.4051 0.058 Uiso 1 1 calc R . . . .
C49 C 0.4073(8) 0.7583(3) 0.5127(5) 0.073(3) Uani 1 1 d D . . . .
H49A H 0.3492 0.7472 0.5212 0.087 Uiso 0.65 1 calc R . P D 1
H49B H 0.4495 0.7346 0.5169 0.087 Uiso 0.65 1 calc R . P D 1
H49C H 0.4402 0.7798 0.5369 0.087 Uiso 0.35 1 calc R . P E 2
H49D H 0.4409 0.7317 0.5165 0.087 Uiso 0.35 1 calc R . P E 2
C50 C 0.4346(15) 0.7903(7) 0.5589(10) 0.105(6) Uani 0.65 1 d D U P F 1
H50A H 0.4835 0.8075 0.5460 0.126 Uiso 0.65 1 calc R . P F 1
H50B H 0.4554 0.7759 0.5959 0.126 Uiso 0.65 1 calc R . P F 1
C51 C 0.3559(16) 0.8192(6) 0.5698(11) 0.130(7) Uani 0.65 1 d D U P F 1
H51A H 0.3080 0.8024 0.5849 0.155 Uiso 0.65 1 calc R . P F 1
H51B H 0.3331 0.8327 0.5326 0.155 Uiso 0.65 1 calc R . P F 1
C52 C 0.389(2) 0.8540(8) 0.6166(13) 0.180(12) Uani 0.65 1 d D U P F 1
H52A H 0.4095 0.8403 0.6541 0.216 Uiso 0.65 1 calc R . P F 1
H52B H 0.4392 0.8695 0.6021 0.216 Uiso 0.65 1 calc R . P F 1
C53 C 0.313(3) 0.8856(10) 0.6271(19) 0.212(17) Uani 0.65 1 d D U P F 1
H53A H 0.3343 0.9068 0.6559 0.319 Uiso 0.65 1 calc R . P F 1
H53B H 0.2933 0.8995 0.5900 0.319 Uiso 0.65 1 calc R . P F 1
H53C H 0.2637 0.8703 0.6419 0.319 Uiso 0.65 1 calc R . P F 1
C54 C 0.7986(5) 0.7569(3) 0.4336(4) 0.0530(18) Uani 1 1 d D . . . .
H54A H 0.8090 0.7858 0.4487 0.064 Uiso 1 1 calc R . . . .
H54B H 0.7793 0.7396 0.4662 0.064 Uiso 1 1 calc R . . . .
C55 C 0.8874(6) 0.7388(3) 0.4148(5) 0.075(3) Uani 1 1 d D . . . .
H55A H 0.8780 0.7092 0.4021 0.090 Uiso 1 1 calc R . . . .
H55B H 0.9308 0.7387 0.4495 0.090 Uiso 1 1 calc R . . . .
C56 C 0.9270(6) 0.7640(4) 0.3637(6) 0.085(3) Uani 1 1 d D . . . .
H56A H 0.8826 0.7646 0.3296 0.102 Uiso 1 1 calc R . . . .
H56B H 0.9368 0.7934 0.3770 0.102 Uiso 1 1 calc R . . . .
C57 C 1.0140(9) 0.7470(5) 0.3427(10) 0.163(10) Uani 1 1 d D . . . .
H57A H 1.0068 0.7169 0.3326 0.196 Uiso 1 1 calc R . . . .
H57B H 1.0609 0.7494 0.3751 0.196 Uiso 1 1 calc R . . . .
C58 C 1.0430(10) 0.7716(5) 0.2873(9) 0.148(8) Uani 1 1 d D . . . .
H58A H 0.9937 0.7729 0.2571 0.222 Uiso 1 1 calc GR . . . .
H58B H 1.0924 0.7570 0.2716 0.222 Uiso 1 1 calc GR . . . .
H58C H 1.0609 0.8002 0.2989 0.222 Uiso 1 1 calc GR . . . .
C59 C 0.6744(5) 0.6143(2) 0.4929(3) 0.0436(15) Uani 1 1 d . . . . .
H59A H 0.6549 0.5917 0.5187 0.052 Uiso 1 1 calc R . . . .
H59B H 0.6418 0.6402 0.5014 0.052 Uiso 1 1 calc R . . . .
C60 C 0.7750(6) 0.6222(3) 0.5080(4) 0.060(2) Uani 1 1 d . . . . .
H60A H 0.8068 0.5954 0.5037 0.072 Uiso 1 1 calc R . . . .
H60B H 0.7958 0.6424 0.4792 0.072 Uiso 1 1 calc R . . . .
C61 C 0.7987(10) 0.6396(6) 0.5706(7) 0.113(5) Uani 1 1 d D U . . .
H61C H 0.7647 0.6241 0.5989 0.136 Uiso 0.47 1 calc R . P G 2
H61D H 0.7820 0.6696 0.5720 0.136 Uiso 0.47 1 calc R . P G 2
H61A H 0.7993 0.6169 0.6004 0.136 Uiso 0.53 1 calc R . P H 1
H61B H 0.7570 0.6618 0.5807 0.136 Uiso 0.53 1 calc R . P H 1
C62 C 0.8981(15) 0.6589(10) 0.5654(15) 0.131(8) Uani 0.53 1 d D U P I 1
H62A H 0.8992 0.6748 0.5282 0.157 Uiso 0.53 1 calc R . P I 1
H62B H 0.9127 0.6787 0.5983 0.157 Uiso 0.53 1 calc R . P I 1
C63 C 0.9700(17) 0.6222(10) 0.5671(15) 0.132(10) Uani 0.53 1 d D U P I 1
H63A H 0.9796 0.6111 0.6072 0.198 Uiso 0.53 1 calc GR . P I 1
H63B H 1.0254 0.6334 0.5548 0.198 Uiso 0.53 1 calc GR . P I 1
H63C H 0.9492 0.5995 0.5404 0.198 Uiso 0.53 1 calc GR . P I 1
C64 C 0.2620(6) 0.6157(3) 0.4619(5) 0.075(3) Uani 1 1 d D . . . .
H64A H 0.2972 0.6323 0.4920 0.090 Uiso 1 1 calc R . . . .
H64B H 0.2603 0.5862 0.4759 0.090 Uiso 1 1 calc R . . . .
C65 C 0.1656(7) 0.6338(4) 0.4542(7) 0.103(4) Uani 1 1 d D U . . .
H65A H 0.1691 0.6640 0.4441 0.123 Uiso 1 1 calc R . . . .
H65B H 0.1400 0.6319 0.4925 0.123 Uiso 1 1 calc R . . . .
C66 C 0.0997(8) 0.6117(5) 0.4060(8) 0.130(5) Uani 1 1 d D U . . .
H66A H 0.1249 0.6155 0.3678 0.156 Uiso 1 1 calc R . . . .
H66B H 0.1019 0.5812 0.4147 0.156 Uiso 1 1 calc R . . . .
C67 C 0.0002(9) 0.6237(6) 0.3960(11) 0.172(8) Uani 1 1 d D U . . .
H67A H -0.0031 0.6548 0.3937 0.207 Uiso 1 1 calc R . . . .
H67B H -0.0279 0.6153 0.4317 0.207 Uiso 1 1 calc R . . . .
C68 C -0.0584(12) 0.6057(9) 0.3413(12) 0.221(12) Uani 1 1 d D U . . .
H68A H -0.0788 0.5774 0.3505 0.332 Uiso 1 1 calc GR . . . .
H68B H -0.0236 0.6044 0.3072 0.332 Uiso 1 1 calc GR . . . .
H68C H -0.1091 0.6242 0.3325 0.332 Uiso 1 1 calc GR . . . .
C69 C 0.6047(6) 0.9790(3) 0.1453(5) 0.072(3) Uani 1 1 d . . . . .
C70 C 0.6155(8) 0.9979(5) 0.0836(7) 0.104(5) Uani 1 1 d . . . . .
C71 C 0.5381(11) 0.9844(4) 0.3415(6) 0.095(4) Uani 1 1 d D . . . .
C72 C 0.5152(12) 1.0150(5) 0.3912(8) 0.155(6) Uani 1 1 d D U . . .
C73 C 0.3729(8) 0.3979(6) 0.1559(6) 0.103(4) Uani 1 1 d . U . . .
C74 C 0.3323(10) 0.3738(6) 0.1020(7) 0.175(7) Uani 1 1 d D U . . .
C75 C 0.4762(7) 0.3841(3) 0.3425(4) 0.065(2) Uani 1 1 d . . . . .
C76 C 0.4997(9) 0.3459(4) 0.3846(5) 0.087(4) Uani 1 1 d D . . . .
C77 C 0.464(2) 0.6632(9) 0.2227(18) 0.19(2) Uani 0.5 1 d D . P A 1
C78 C 0.4851(14) 0.7099(7) 0.2039(12) 0.19(2) Uani 0.5 1 d D . P A 1
S1B S 0.4537(3) 0.85970(12) 0.2765(2) 0.0478(9) Uani 0.47 1 d D U P B 2
S4B S 0.5449(3) 0.52118(14) 0.2157(3) 0.0592(10) Uani 0.5 1 d . U P A 2
S5B S 0.3293(2) 0.50675(12) 0.20881(16) 0.0454(7) Uani 0.5 1 d D U P A 2
F7B F 0.332(2) 0.3301(7) 0.1151(12) 0.209(10) Uani 0.49 1 d D U P C 2
F8B F 0.2445(13) 0.3869(10) 0.0894(12) 0.218(11) Uani 0.49 1 d D U P C 2
F9B F 0.355(3) 0.3838(12) 0.0476(9) 0.274(15) Uani 0.49 1 d D U P C 2
C35B C 0.5345(11) 0.8271(6) 0.2773(9) 0.061(4) Uani 0.47 1 d D U P B 2
H35C H 0.5608 0.8289 0.3183 0.073 Uiso 0.47 1 calc R . P B 2
H35D H 0.5047 0.7994 0.2745 0.073 Uiso 0.47 1 calc R . P B 2
C43B C 0.4771(10) 0.5432(6) 0.2714(9) 0.066(5) Uani 0.5 1 d . U P A 2
H43C H 0.4719 0.5224 0.3032 0.080 Uiso 0.5 1 calc R . P A 2
H43D H 0.5058 0.5687 0.2889 0.080 Uiso 0.5 1 calc R . P A 2
C44B C 0.3844(10) 0.5547(5) 0.2432(9) 0.059(3) Uani 0.5 1 d D U P A 2
H44C H 0.3894 0.5766 0.2129 0.071 Uiso 0.5 1 calc R . P A 2
H44D H 0.3484 0.5661 0.2736 0.071 Uiso 0.5 1 calc R . P A 2
C50B C 0.3136(19) 0.7515(11) 0.5371(19) 0.105(6) Uani 0.35 1 d D U P F 2
H50C H 0.2795 0.7315 0.5110 0.126 Uiso 0.35 1 calc R . P F 2
H50D H 0.3222 0.7384 0.5765 0.126 Uiso 0.35 1 calc R . P F 2
C51B C 0.258(3) 0.7926(11) 0.542(2) 0.131(11) Uani 0.35 1 d D U P F 2
H51C H 0.2027 0.7843 0.5580 0.157 Uiso 0.35 1 calc R . P F 2
H51D H 0.2429 0.8025 0.5014 0.157 Uiso 0.35 1 calc R . P F 2
C52B C 0.294(4) 0.8324(13) 0.579(3) 0.146(12) Uani 0.35 1 d D U P F 2
H52C H 0.3395 0.8445 0.5552 0.175 Uiso 0.35 1 calc R . P F 2
H52D H 0.3256 0.8205 0.6142 0.175 Uiso 0.35 1 calc R . P F 2
C53B C 0.243(5) 0.8720(15) 0.601(3) 0.144(18) Uani 0.35 1 d D U P F 2
H53D H 0.2850 0.8910 0.6226 0.217 Uiso 0.35 1 calc R . P F 2
H53E H 0.2134 0.8869 0.5677 0.217 Uiso 0.35 1 calc R . P F 2
H53F H 0.1993 0.8626 0.6275 0.217 Uiso 0.35 1 calc R . P F 2
C62B C 0.9030(15) 0.6348(11) 0.5900(16) 0.111(8) Uani 0.47 1 d D U P I 2
H62C H 0.9133 0.6365 0.6333 0.133 Uiso 0.47 1 calc R . P I 2
H62D H 0.9241 0.6071 0.5773 0.133 Uiso 0.47 1 calc R . P I 2
C63B C 0.956(3) 0.6717(14) 0.5603(19) 0.160(15) Uani 0.47 1 d D U P I 2
H63D H 0.9486 0.6687 0.5175 0.241 Uiso 0.47 1 calc GR . P I 2
H63E H 1.0181 0.6699 0.5738 0.241 Uiso 0.47 1 calc GR . P I 2
H63F H 0.9325 0.6990 0.5715 0.241 Uiso 0.47 1 calc GR . P I 2
O100 O 0.7667(18) 0.8903(8) 0.6110(12) 0.142(8) Uani 0.5 1 d D U P J 2
C101 C 0.688(2) 0.8721(12) 0.5814(14) 0.147(12) Uani 0.5 1 d D U P J 2
H10F H 0.6731 0.8861 0.5432 0.177 Uiso 0.5 1 calc R . P J 2
H10G H 0.6376 0.8751 0.6058 0.177 Uiso 0.5 1 calc R . P J 2
C102 C 0.709(3) 0.8241(12) 0.5720(15) 0.145(13) Uani 0.5 1 d D U P J 2
H10H H 0.6825 0.8149 0.5337 0.218 Uiso 0.5 1 calc GR . P J 2
H10I H 0.6859 0.8074 0.6031 0.218 Uiso 0.5 1 calc GR . P J 2
H10J H 0.7732 0.8203 0.5733 0.218 Uiso 0.5 1 calc GR . P J 2
O103 O 0.286(2) 0.7013(11) 0.1357(14) 0.186(13) Uani 0.5 1 d D U P K 1
H13 H 0.3392 0.7074 0.1396 0.279 Uiso 0.5 1 calc R . P K 1
C104 C 0.237(3) 0.7350(13) 0.103(2) 0.193(18) Uani 0.5 1 d D U P K 1
H10A H 0.2729 0.7473 0.0736 0.231 Uiso 0.5 1 calc R . P K 1
H10B H 0.2223 0.7576 0.1308 0.231 Uiso 0.5 1 calc R . P K 1
C105 C 0.152(3) 0.7157(15) 0.0736(19) 0.164(16) Uani 0.5 1 d D U P K 1
H10C H 0.1510 0.7200 0.0311 0.247 Uiso 0.5 1 calc GR . P K 1
H10D H 0.1013 0.7292 0.0888 0.247 Uiso 0.5 1 calc GR . P K 1
H10E H 0.1514 0.6855 0.0820 0.247 Uiso 0.5 1 calc GR . P K 1
O106 O 0.479(3) 0.627(2) 0.0390(19) 0.32(3) Uani 0.5 1 d . U P L 1
O107 O 0.5211(14) 0.5645(8) 0.1247(9) 0.139(11) Uani 0.5 1 d . . P M 2
O108 O 0.7094(17) 0.4995(8) 0.1047(10) 0.124(7) Uani 0.5 1 d . . P N 2
O109 O 0.484(3) 0.6576(13) 0.2418(15) 0.136(10) Uiso 0.5 1 d . . P O 2
O110 O 0.279(5) 0.509(2) 0.002(4) 0.49(6) Uani 0.5 1 d . U P P 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
S1 Ag1 Ag2 103.65(10) . .
S1 Ag1 S6 105.02(10) . 2
S6 Ag1 Ag2 151.08(5) 2 .
O9 Ag1 Ag2 78.5(2) . .
O9 Ag1 S1 132.6(3) . .
O9 Ag1 S6 84.92(19) . 2
O9 Ag1 O11 100.8(4) . .
O9 Ag1 S1B 153.6(3) . .
O11 Ag1 Ag2 75.5(2) . .
O11 Ag1 S1 125.9(3) . .
O11 Ag1 S6 84.7(2) . 2
O11 Ag1 S1B 99.4(3) . .
S1B Ag1 Ag2 90.28(10) . .
S1B Ag1 S6 113.88(10) . 2
S2 Ag2 Ag1 75.12(5) . .
S2 Ag2 S3 85.80(7) . .
S3 Ag2 Ag1 159.63(6) . .
O10 Ag2 Ag1 82.69(18) . .
O10 Ag2 S2 87.4(3) . .
O10 Ag2 S3 103.8(2) . .
O12 Ag2 Ag1 86.7(3) . .
O12 Ag2 S2 151.0(3) . .
O12 Ag2 S3 107.7(3) . .
O12 Ag2 O10 112.9(4) . .
S3 Ag3 Ag4 158.67(6) 2_645 .
S4 Ag3 Ag4 87.88(9) . .
S4 Ag3 S3 109.01(10) . 2_645
O13 Ag3 Ag4 85.9(2) . .
O13 Ag3 S3 91.4(2) . 2_645
O13 Ag3 S4 133.1(4) . .
O13 Ag3 O15 105.0(4) . .
O13 Ag3 S4B 113.4(4) . .
O15 Ag3 Ag4 75.25(17) . .
O15 Ag3 S3 85.10(17) . 2_645
O15 Ag3 S4 118.0(3) . .
O15 Ag3 S4B 140.1(3) . .
S4B Ag3 Ag4 96.60(10) . .
S4B Ag3 S3 103.86(11) . 2_645
S5 Ag4 Ag3 87.24(9) . .
S6 Ag4 Ag3 166.73(5) . .
S6 Ag4 S5 80.81(10) . .
O14 Ag4 Ag3 73.0(2) . .
O14 Ag4 S5 110.3(4) . .
O14 Ag4 S6 105.7(3) . .
O14 Ag4 S5B 83.7(4) . .
O16 Ag4 Ag3 84.96(18) . .
O16 Ag4 S5 141.2(3) . .
O16 Ag4 S6 107.99(18) . .
O16 Ag4 O14 103.5(5) . .
O16 Ag4 S5B 161.6(3) . .
S5B Ag4 Ag3 81.02(9) . .
S5B Ag4 S6 85.71(9) . .
S5 Ag5 C23 126.92(19) . .
O17 Ag5 S5 141.0(13) . .
O17 Ag5 C23 90.2(13) . .
O17 Ag5 C24 114.5(13) . .
C24 Ag5 S5 104.4(2) . .
C24 Ag5 C23 31.4(2) . .
C34 S1 Ag1 103.5(4) . .
C35 S1 Ag1 121.5(6) . .
C35 S1 C34 119.5(7) . .
C36 S2 Ag2 110.8(3) . .
C36 S2 C37 100.3(4) . .
C37 S2 Ag2 97.5(3) . .
Ag2 S3 Ag3 129.34(8) . 2_655
C38 S3 Ag2 99.3(3) . .
C38 S3 Ag3 106.7(3) . 2_655
C39 S3 Ag2 111.3(3) . .
C39 S3 Ag3 103.3(3) . 2_655
C39 S3 C38 104.5(4) . .
C42 S4 Ag3 104.1(3) . .
C42 S4 C43 101.5(7) . .
C43 S4 Ag3 98.5(7) . .
Ag5 S5 Ag4 133.4(2) . .
C44 S5 Ag4 99.7(6) . .
C44 S5 Ag5 104.5(5) . .
C44 S5 C45 98.2(7) . .
C45 S5 Ag4 89.3(4) . .
C45 S5 Ag5 125.0(5) . .
Ag4 S6 Ag1 128.76(8) . 2_545
C46 S6 Ag1 105.5(3) . 2_545
C46 S6 Ag4 100.0(3) . .
C46 S6 C47 103.2(4) . .
C47 S6 Ag1 106.4(2) . 2_545
C47 S6 Ag4 110.0(3) . .
C4 O1 C33 117.2(8) . .
C6 O2 C29 116.4(9) . .
C11 O3 C40 119.7(6) . .
C13 O4 C30 116.8(7) . .
C18 O5 C41 118.7(6) . .
C20 O6 C31 116.4(7) . .
C25 O7 C48 120.6(6) . .
C27 O8 C32 117.4(5) . .
C69 O9 Ag1 129.7(7) . .
C69 O10 Ag2 116.9(7) . .
C71 O11 Ag1 126.4(9) . .
C71 O12 Ag2 118.8(8) . .
C73 O13 Ag3 119.1(9) . .
C73 O14 Ag4 129.6(10) . .
C75 O15 Ag3 128.3(7) . .
C75 O16 Ag4 118.7(7) . .
C77 O17 Ag5 106(3) . .
C2 C1 C28 122.0(8) . .
C6 C1 C2 117.8(7) . .
C6 C1 C28 120.1(8) . .
C1 C2 H2 118.1 . .
C1 C2 C3 123.9(8) . .
C3 C2 H2 118.1 . .
C2 C3 C7 123.8(8) . .
C4 C3 C2 116.1(8) . .
C4 C3 C7 119.9(7) . .
O1 C4 C3 115.2(9) . .
O1 C4 C5 123.5(9) . .
C5 C4 C3 121.3(7) . .
C4 C5 H5 120.2 . .
C4 C5 C6 119.6(9) . .
C6 C5 H5 120.2 . .
O2 C6 C5 121.5(8) . .
C1 C6 O2 117.3(7) . .
C1 C6 C5 121.2(9) . .
C3 C7 H7 106.5 . .
C3 C7 C8 114.0(6) . .
C3 C7 C49 113.4(7) . .
C8 C7 H7 106.5 . .
C8 C7 C49 109.5(8) . .
C49 C7 H7 106.5 . .
C9 C8 C7 122.5(7) . .
C13 C8 C7 120.9(7) . .
C13 C8 C9 116.5(7) . .
C8 C9 H9 118.1 . .
C10 C9 C8 123.7(7) . .
C10 C9 H9 118.1 . .
C9 C10 C11 117.1(6) . .
C9 C10 C14 125.5(6) . .
C11 C10 C14 117.3(6) . .
O3 C11 C10 116.3(6) . .
O3 C11 C12 121.9(6) . .
C10 C11 C12 121.5(7) . .
C11 C12 H12 121.0 . .
C13 C12 C11 118.0(7) . .
C13 C12 H12 121.0 . .
O4 C13 C8 115.5(7) . .
O4 C13 C12 121.5(7) . .
C8 C13 C12 123.0(7) . .
C10 C14 H14 107.0 . .
C10 C14 C54 110.9(6) . .
C15 C14 C10 115.1(6) . .
C15 C14 H14 107.0 . .
C15 C14 C54 109.5(6) . .
C54 C14 H14 107.0 . .
C16 C15 C14 122.5(7) . .
C16 C15 C20 116.8(7) . .
C20 C15 C14 120.2(6) . .
C15 C16 H16 118.0 . .
C17 C16 C15 124.0(7) . .
C17 C16 H16 118.0 . .
C16 C17 C18 117.0(6) . .
C16 C17 C21 123.7(6) . .
C18 C17 C21 119.0(6) . .
O5 C18 C17 115.8(6) . .
O5 C18 C19 123.1(7) . .
C17 C18 C19 121.1(6) . .
C18 C19 H19 120.4 . .
C20 C19 C18 119.2(7) . .
C20 C19 H19 120.4 . .
O6 C20 C15 115.9(7) . .
C19 C20 O6 122.3(7) . .
C19 C20 C15 121.8(7) . .
C17 C21 H21 106.2 . .
C22 C21 C17 113.6(6) . .
C22 C21 H21 106.2 . .
C59 C21 C17 113.3(6) . .
C59 C21 H21 106.2 . .
C59 C21 C22 110.6(5) . .
C23 C22 C21 122.4(6) . .
C27 C22 C21 120.3(6) . .
C27 C22 C23 117.2(6) . .
Ag5 C23 H23 94.8 . .
C22 C23 Ag5 107.2(5) . .
C22 C23 H23 118.3 . .
C24 C23 Ag5 68.0(4) . .
C24 C23 C22 123.4(6) . .
C24 C23 H23 118.3 . .
C23 C24 Ag5 80.7(4) . .
C23 C24 C28 124.4(6) . .
C25 C24 Ag5 98.6(5) . .
C25 C24 C23 117.6(6) . .
C25 C24 C28 118.0(6) . .
C28 C24 Ag5 92.8(5) . .
O7 C25 C24 115.8(6) . .
O7 C25 C26 122.8(6) . .
C24 C25 C26 121.4(6) . .
C25 C26 H26 120.5 . .
C25 C26 C27 119.0(6) . .
C27 C26 H26 120.5 . .
O8 C27 C22 116.5(6) . .
O8 C27 C26 122.1(6) . .
C22 C27 C26 121.3(6) . .
C1 C28 C24 114.7(6) . .
C1 C28 H28 106.9 . .
C1 C28 C64 111.3(7) . .
C24 C28 H28 106.9 . .
C24 C28 C64 109.7(7) . .
C64 C28 H28 106.9 . .
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 110.2 . .
O1 C33 H33B 110.2 . .
O1 C33 C34 107.6(10) . .
H33A C33 H33B 108.5 . .
C34 C33 H33A 110.2 . .
C34 C33 H33B 110.2 . .
S1 C34 H34A 109.4 . .
S1 C34 H34B 109.4 . .
C33 C34 S1 111.3(8) . .
C33 C34 H34A 109.4 . .
C33 C34 H34B 109.4 . .
C33 C34 H34C 108.5 . .
C33 C34 H34D 108.5 . .
C33 C34 S1B 115.0(6) . .
H34A C34 H34B 108.0 . .
H34C C34 H34D 107.5 . .
S1B C34 H34C 108.5 . .
S1B C34 H34D 108.5 . .
S1 C35 H35A 105.3 . .
S1 C35 H35B 105.3 . .
H35A C35 H35B 106.0 . .
C36 C35 S1 128.0(11) . .
C36 C35 H35A 105.3 . .
C36 C35 H35B 105.3 . .
S2 C36 H36A 108.6 . .
S2 C36 H36B 108.6 . .
S2 C36 H36C 108.0 . .
S2 C36 H36D 108.0 . .
C35 C36 S2 114.5(8) . .
C35 C36 H36A 108.6 . .
C35 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
H36C C36 H36D 107.2 . .
C35B C36 S2 117.3(9) . .
C35B C36 H36C 108.0 . .
C35B C36 H36D 108.0 . .
S2 C37 H37A 108.2 . .
S2 C37 H37B 108.2 . .
H37A C37 H37B 107.4 . .
C38 C37 S2 116.2(6) . .
C38 C37 H37A 108.2 . .
C38 C37 H37B 108.2 . .
S3 C38 H38A 109.3 . .
S3 C38 H38B 109.3 . .
C37 C38 S3 111.7(6) . .
C37 C38 H38A 109.3 . .
C37 C38 H38B 109.3 . .
H38A C38 H38B 107.9 . .
S3 C39 H39A 108.8 . .
S3 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
C40 C39 S3 113.8(7) . .
C40 C39 H39A 108.8 . .
C40 C39 H39B 108.8 . .
O3 C40 C39 109.1(8) . .
O3 C40 H40A 109.9 . .
O3 C40 H40B 109.9 . .
C39 C40 H40A 109.9 . .
C39 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
O5 C41 H41A 110.7 . .
O5 C41 H41B 110.7 . .
O5 C41 C42 105.5(7) . .
H41A C41 H41B 108.8 . .
C42 C41 H41A 110.7 . .
C42 C41 H41B 110.7 . .
S4 C42 H42A 108.6 . .
S4 C42 H42B 108.6 . .
C41 C42 S4 114.5(6) . .
C41 C42 H42C 109.6 . .
C41 C42 H42D 109.6 . .
C41 C42 H42A 108.6 . .
C41 C42 H42B 108.6 . .
C41 C42 S4B 110.4(7) . .
H42C C42 H42D 108.1 . .
H42A C42 H42B 107.6 . .
S4B C42 H42C 109.6 . .
S4B C42 H42D 109.6 . .
S4 C43 H43A 109.1 . .
S4 C43 H43B 109.1 . .
H43A C43 H43B 107.8 . .
C44 C43 S4 112.4(12) . .
C44 C43 H43A 109.1 . .
C44 C43 H43B 109.1 . .
S5 C44 H44A 110.5 . .
S5 C44 H44B 110.5 . .
C43 C44 S5 106.4(12) . .
C43 C44 H44A 110.5 . .
C43 C44 H44B 110.5 . .
H44A C44 H44B 108.6 . .
S5 C45 H45A 111.5 . .
S5 C45 H45B 111.5 . .
H45C C45 H45D 106.3 . .
H45A C45 H45B 109.3 . .
C46 C45 S5 101.5(7) . .
C46 C45 H45C 106.0 . .
C46 C45 H45D 106.0 . .
C46 C45 H45A 111.5 . .
C46 C45 H45B 111.5 . .
C46 C45 S5B 125.2(7) . .
S5B C45 H45C 106.0 . .
S5B C45 H45D 106.0 . .
S6 C46 H46A 109.0 . .
S6 C46 H46B 109.0 . .
C45 C46 S6 112.8(8) . .
C45 C46 H46A 109.0 . .
C45 C46 H46B 109.0 . .
H46A C46 H46B 107.8 . .
S6 C47 H47A 109.2 . .
S6 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
C48 C47 S6 112.1(5) . .
C48 C47 H47A 109.2 . .
C48 C47 H47B 109.2 . .
O7 C48 C47 107.0(6) . .
O7 C48 H48A 110.3 . .
O7 C48 H48B 110.3 . .
C47 C48 H48A 110.3 . .
C47 C48 H48B 110.3 . .
H48A C48 H48B 108.6 . .
C7 C49 H49A 107.8 . .
C7 C49 H49B 107.8 . .
C7 C49 H49C 109.0 . .
C7 C49 H49D 109.0 . .
C7 C49 C50B 112.8(18) . .
H49A C49 H49B 107.1 . .
H49C C49 H49D 107.8 . .
C50 C49 C7 118.1(11) . .
C50 C49 H49A 107.8 . .
C50 C49 H49B 107.8 . .
C50B C49 H49C 109.0 . .
C50B C49 H49D 109.0 . .
C49 C50 H50A 109.7 . .
C49 C50 H50B 109.7 . .
C49 C50 C51 109.9(19) . .
H50A C50 H50B 108.2 . .
C51 C50 H50A 109.7 . .
C51 C50 H50B 109.7 . .
C50 C51 H51A 110.1 . .
C50 C51 H51B 110.1 . .
C50 C51 C52 108(2) . .
H51A C51 H51B 108.4 . .
C52 C51 H51A 110.1 . .
C52 C51 H51B 110.1 . .
C51 C52 H52A 109.6 . .
C51 C52 H52B 109.6 . .
H52A C52 H52B 108.1 . .
C53 C52 C51 110(2) . .
C53 C52 H52A 109.6 . .
C53 C52 H52B 109.6 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C14 C54 H54A 108.6 . .
C14 C54 H54B 108.6 . .
H54A C54 H54B 107.6 . .
C55 C54 C14 114.6(8) . .
C55 C54 H54A 108.6 . .
C55 C54 H54B 108.6 . .
C54 C55 H55A 108.7 . .
C54 C55 H55B 108.7 . .
C54 C55 C56 114.2(7) . .
H55A C55 H55B 107.6 . .
C56 C55 H55A 108.7 . .
C56 C55 H55B 108.7 . .
C55 C56 H56A 108.2 . .
C55 C56 H56B 108.2 . .
H56A C56 H56B 107.3 . .
C57 C56 C55 116.4(9) . .
C57 C56 H56A 108.2 . .
C57 C56 H56B 108.2 . .
C56 C57 H57A 109.1 . .
C56 C57 H57B 109.1 . .
C56 C57 C58 112.4(10) . .
H57A C57 H57B 107.9 . .
C58 C57 H57A 109.1 . .
C58 C57 H57B 109.1 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C21 C59 H59A 108.9 . .
C21 C59 H59B 108.9 . .
C21 C59 C60 113.4(6) . .
H59A C59 H59B 107.7 . .
C60 C59 H59A 108.9 . .
C60 C59 H59B 108.9 . .
C59 C60 H60A 108.7 . .
C59 C60 H60B 108.7 . .
H60A C60 H60B 107.6 . .
C61 C60 C59 114.3(9) . .
C61 C60 H60A 108.7 . .
C61 C60 H60B 108.7 . .
C60 C61 H61C 109.3 . .
C60 C61 H61D 109.3 . .
C60 C61 H61A 111.3 . .
C60 C61 H61B 111.3 . .
C60 C61 C62 102.2(15) . .
C60 C61 C62B 111.6(18) . .
H61C C61 H61D 108.0 . .
H61A C61 H61B 109.2 . .
C62 C61 H61A 111.3 . .
C62 C61 H61B 111.3 . .
C62B C61 H61C 109.3 . .
C62B C61 H61D 109.3 . .
C61 C62 H62A 109.4 . .
C61 C62 H62B 109.4 . .
H62A C62 H62B 108.0 . .
C63 C62 C61 111(2) . .
C63 C62 H62A 109.4 . .
C63 C62 H62B 109.4 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C28 C64 H64A 109.4 . .
C28 C64 H64B 109.4 . .
C28 C64 C65 111.1(9) . .
H64A C64 H64B 108.0 . .
C65 C64 H64A 109.4 . .
C65 C64 H64B 109.4 . .
C64 C65 H65A 108.1 . .
C64 C65 H65B 108.1 . .
C64 C65 C66 116.6(10) . .
H65A C65 H65B 107.3 . .
C66 C65 H65A 108.1 . .
C66 C65 H65B 108.1 . .
C65 C66 H66A 106.6 . .
C65 C66 H66B 106.6 . .
H66A C66 H66B 106.5 . .
C67 C66 C65 123.0(15) . .
C67 C66 H66A 106.6 . .
C67 C66 H66B 106.6 . .
C66 C67 H67A 107.2 . .
C66 C67 H67B 107.2 . .
C66 C67 C68 120.4(17) . .
H67A C67 H67B 106.8 . .
C68 C67 H67A 107.2 . .
C68 C67 H67B 107.2 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O9 C69 C70 113.5(9) . .
O10 C69 O9 130.3(11) . .
O10 C69 C70 116.2(9) . .
F1 C70 C69 112.2(12) . .
F2 C70 F1 107.9(14) . .
F2 C70 C69 113.8(10) . .
F3 C70 F1 106.8(13) . .
F3 C70 F2 104.3(12) . .
F3 C70 C69 111.2(14) . .
O11 C71 O12 132.0(12) . .
O11 C71 C72 112.0(13) . .
O12 C71 C72 116.0(13) . .
F4 C72 F6 102.6(15) . .
F4 C72 C71 109.8(14) . .
F5 C72 F4 101.2(17) . .
F5 C72 F6 109(2) . .
F5 C72 C71 114.0(15) . .
F6 C72 C71 118.5(14) . .
O13 C73 C74 114.0(12) . .
O14 C73 O13 130.3(14) . .
O14 C73 C74 115.6(11) . .
F7 C74 C73 109.9(14) . .
F8 C74 F7 108.1(16) . .
F8 C74 F9 108.2(14) . .
F8 C74 C73 117.0(15) . .
F9 C74 F7 104.3(18) . .
F9 C74 C73 108.7(17) . .
F7B C74 C73 109.1(17) . .
F8B C74 C73 109.4(16) . .
F8B C74 F7B 107.8(14) . .
F9B C74 C73 120.1(18) . .
F9B C74 F7B 115.3(19) . .
F9B C74 F8B 93(3) . .
O15 C75 O16 130.4(10) . .
O15 C75 C76 114.4(9) . .
O16 C75 C76 115.2(9) . .
F10 C76 F11 107.7(12) . .
F10 C76 F12 113.1(12) . .
F10 C76 C75 114.2(9) . .
F11 C76 F12 97.0(10) . .
F11 C76 C75 113.2(11) . .
F12 C76 C75 110.5(10) . .
O17 C77 O18 127(4) . .
O17 C77 C78 110(2) . .
O18 C77 C78 109(3) . .
F13 C78 F14 107.0(17) . .
F13 C78 C77 112(2) . .
F14 C78 C77 103(2) . .
F15 C78 F13 113.5(18) . .
F15 C78 F14 110.3(17) . .
F15 C78 C77 110(2) . .
C34 S1B Ag1 101.3(3) . .
C35B S1B Ag1 117.4(7) . .
C35B S1B C34 129.6(9) . .
C42 S4B Ag3 98.0(4) . .
C43B S4B Ag3 101.4(7) . .
C43B S4B C42 106.2(7) . .
C45 S5B Ag4 101.5(4) . .
C45 S5B C44B 93.2(7) . .
C44B S5B Ag4 108.0(6) . .
C36 C35B S1B 136.8(14) . .
C36 C35B H35C 102.9 . .
C36 C35B H35D 102.9 . .
S1B C35B H35C 102.9 . .
S1B C35B H35D 102.9 . .
H35C C35B H35D 105.1 . .
S4B C43B H43C 109.6 . .
S4B C43B H43D 109.6 . .
H43C C43B H43D 108.1 . .
C44B C43B S4B 110.3(13) . .
C44B C43B H43C 109.6 . .
C44B C43B H43D 109.6 . .
S5B C44B H44C 109.6 . .
S5B C44B H44D 109.6 . .
C43B C44B S5B 110.2(11) . .
C43B C44B H44C 109.6 . .
C43B C44B H44D 109.6 . .
H44C C44B H44D 108.1 . .
C49 C50B H50C 108.6 . .
C49 C50B H50D 108.6 . .
H50C C50B H50D 107.6 . .
C51B C50B C49 115(2) . .
C51B C50B H50C 108.6 . .
C51B C50B H50D 108.6 . .
C50B C51B H51C 106.6 . .
C50B C51B H51D 106.6 . .
C50B C51B C52B 123(4) . .
H51C C51B H51D 106.6 . .
C52B C51B H51C 106.6 . .
C52B C51B H51D 106.6 . .
C51B C52B H52C 104.6 . .
C51B C52B H52D 104.6 . .
C51B C52B C53B 131(5) . .
H52C C52B H52D 105.7 . .
C53B C52B H52C 104.6 . .
C53B C52B H52D 104.6 . .
C52B C53B H53D 109.5 . .
C52B C53B H53E 109.5 . .
C52B C53B H53F 109.5 . .
H53D C53B H53E 109.5 . .
H53D C53B H53F 109.5 . .
H53E C53B H53F 109.5 . .
C61 C62B H62C 109.8 . .
C61 C62B H62D 109.8 . .
H62C C62B H62D 108.3 . .
C63B C62B C61 109(2) . .
C63B C62B H62C 109.8 . .
C63B C62B H62D 109.8 . .
C62B C63B H63D 109.5 . .
C62B C63B H63E 109.5 . .
C62B C63B H63F 109.5 . .
H63D C63B H63E 109.5 . .
H63D C63B H63F 109.5 . .
H63E C63B H63F 109.5 . .
O100 C101 H10F 110.6 . .
O100 C101 H10G 110.6 . .
O100 C101 C102 106(3) . .
H10F C101 H10G 108.7 . .
C102 C101 H10F 110.6 . .
C102 C101 H10G 110.6 . .
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 H13 109.5 . .
O103 C104 H10A 110.2 . .
O103 C104 H10B 110.2 . .
O103 C104 C105 108(3) . .
H10A C104 H10B 108.5 . .
C105 C104 H10A 110.2 . .
C105 C104 H10B 110.2 . .
C104 C105 H10C 109.5 . .
C104 C105 H10D 109.5 . .
C104 C105 H10E 109.5 . .
H10C C105 H10D 109.5 . .
H10C C105 H10E 109.5 . .
H10D C105 H10E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag2 2.9341(9) .
Ag1 S1 2.463(4) .
Ag1 S6 2.6654(19) 2
Ag1 O9 2.248(7) .
Ag1 O11 2.384(9) .
Ag1 S1B 2.496(4) .
Ag2 S2 2.531(3) .
Ag2 S3 2.603(2) .
Ag2 O10 2.413(9) .
Ag2 O12 2.225(10) .
Ag3 Ag4 2.9643(9) .
Ag3 S3 2.6396(19) 2_645
Ag3 S4 2.427(4) .
Ag3 O13 2.252(9) .
Ag3 O15 2.314(8) .
Ag3 S4B 2.528(5) .
Ag4 S5 2.704(5) .
Ag4 S6 2.6340(19) .
Ag4 O14 2.403(11) .
Ag4 O16 2.222(7) .
Ag4 S5B 2.461(4) .
Ag5 S5 2.540(6) .
Ag5 O17 2.19(4) .
Ag5 C23 2.652(8) .
Ag5 C24 2.491(7) .
S1 C34 1.772(9) .
S1 C35 1.687(13) .
S2 C36 1.825(8) .
S2 C37 1.833(9) .
S3 Ag3 2.6397(19) 2_655
S3 C38 1.818(9) .
S3 C39 1.807(10) .
S4 C42 1.756(8) .
S4 C43 1.849(16) .
S5 C44 1.829(14) .
S5 C45 1.955(10) .
S6 Ag1 2.6653(19) 2_545
S6 C46 1.815(9) .
S6 C47 1.825(9) .
F1 C70 1.34(2) .
F2 C70 1.337(14) .
F3 C70 1.315(18) .
F4 C72 1.345(16) .
F5 C72 1.293(16) .
F6 C72 1.348(16) .
F7 C74 1.428(17) .
F8 C74 1.343(16) .
F9 C74 1.423(17) .
F10 C76 1.261(13) .
F11 C76 1.330(17) .
F12 C76 1.330(12) .
F13 C78 1.357(18) .
F14 C78 1.380(17) .
F15 C78 1.354(18) .
O1 C4 1.368(9) .
O1 C33 1.436(13) .
O2 C6 1.378(12) .
O2 C29 1.402(14) .
O3 C11 1.378(9) .
O3 C40 1.405(10) .
O4 C13 1.386(9) .
O4 C30 1.422(12) .
O5 C18 1.368(9) .
O5 C41 1.433(10) .
O6 C20 1.389(9) .
O6 C31 1.442(11) .
O7 C25 1.370(8) .
O7 C48 1.432(8) .
O8 C27 1.361(8) .
O8 C32 1.440(8) .
O9 C69 1.224(11) .
O10 C69 1.195(13) .
O11 C71 1.193(16) .
O12 C71 1.237(17) .
O13 C73 1.189(13) .
O14 C73 1.157(15) .
O15 C75 1.202(12) .
O16 C75 1.223(11) .
O17 C77 1.21(2) .
O18 C77 1.21(2) .
C1 C2 1.393(13) .
C1 C6 1.368(13) .
C1 C28 1.517(10) .
C2 H2 0.9300 .
C2 C3 1.403(10) .
C3 C4 1.401(13) .
C3 C7 1.518(13) .
C4 C5 1.396(14) .
C5 H5 0.9300 .
C5 C6 1.397(11) .
C7 H7 0.9800 .
C7 C8 1.521(10) .
C7 C49 1.533(13) .
C8 C9 1.403(9) .
C8 C13 1.387(11) .
C9 H9 0.9300 .
C9 C10 1.386(9) .
C10 C11 1.404(10) .
C10 C14 1.521(9) .
C11 C12 1.406(10) .
C12 H12 0.9300 .
C12 C13 1.390(12) .
C14 H14 0.9800 .
C14 C15 1.518(10) .
C14 C54 1.542(11) .
C15 C16 1.392(9) .
C15 C20 1.401(11) .
C16 H16 0.9300 .
C16 C17 1.384(9) .
C17 C18 1.393(10) .
C17 C21 1.530(9) .
C18 C19 1.411(11) .
C19 H19 0.9300 .
C19 C20 1.369(11) .
C21 H21 0.9800 .
C21 C22 1.526(9) .
C21 C59 1.507(11) .
C22 C23 1.401(9) .
C22 C27 1.395(9) .
C23 H23 0.9300 .
C23 C24 1.398(9) .
C24 C25 1.393(9) .
C24 C28 1.538(9) .
C25 C26 1.398(10) .
C26 H26 0.9300 .
C26 C27 1.410(9) .
C28 H28 0.9800 .
C28 C64 1.545(12) .
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 1.517(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
C34 H34D 0.9700 .
C34 S1B 1.801(9) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.391(16) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 H36C 0.9700 .
C36 H36D 0.9700 .
C36 C35B 1.378(16) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C38 1.499(13) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C40 1.495(12) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.497(13) .
C42 H42C 0.9700 .
C42 H42D 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 S4B 1.836(10) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44 1.525(19) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 H45C 0.9700 .
C45 H45D 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 C46 1.495(14) .
C45 S5B 1.788(9) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 C48 1.502(10) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 H49C 0.9700 .
C49 H49D 0.9700 .
C49 C50 1.47(3) .
C49 C50B 1.562(18) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 C51 1.516(17) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 C52 1.560(18) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C52 C53 1.538(19) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C54 C55 1.533(11) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C55 C56 1.545(12) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C56 C57 1.516(12) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C57 C58 1.548(15) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 C60 1.535(11) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C60 C61 1.516(15) .
C61 H61C 0.9700 .
C61 H61D 0.9700 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C61 C62 1.618(18) .
C61 C62B 1.593(18) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C62 C63 1.570(19) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C64 C65 1.545(11) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C65 C66 1.559(16) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C66 C67 1.533(14) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C67 C68 1.550(18) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 C70 1.522(17) .
C71 C72 1.523(15) .
C73 C74 1.50(2) .
C74 F7B 1.393(17) .
C74 F8B 1.382(17) .
C74 F9B 1.329(17) .
C75 C76 1.541(16) .
C77 C78 1.555(19) .
S1B C35B 1.578(14) .
S4B C43B 1.806(15) .
S5B C44B 1.842(14) .
C35B H35C 0.9700 .
C35B H35D 0.9700 .
C43B H43C 0.9700 .
C43B H43D 0.9700 .
C43B C44B 1.52(2) .
C44B H44C 0.9700 .
C44B H44D 0.9700 .
C50B H50C 0.9700 .
C50B H50D 0.9700 .
C50B C51B 1.533(19) .
C51B H51C 0.9700 .
C51B H51D 0.9700 .
C51B C52B 1.55(2) .
C52B H52C 0.9700 .
C52B H52D 0.9700 .
C52B C53B 1.56(2) .
C53B H53D 0.9600 .
C53B H53E 0.9600 .
C53B H53F 0.9600 .
C62B H62C 0.9700 .
C62B H62D 0.9700 .
C62B C63B 1.572(19) .
C63B H63D 0.9600 .
C63B H63E 0.9600 .
C63B H63F 0.9600 .
O100 C101 1.423(14) .
C101 H10F 0.9700 .
C101 H10G 0.9700 .
C101 C102 1.545(14) .
C102 H10H 0.9600 .
C102 H10I 0.9600 .
C102 H10J 0.9600 .
O103 H13 0.8200 .
O103 C104 1.440(19) .
C104 H10A 0.9700 .
C104 H10B 0.9700 .
C104 C105 1.51(2) .
C105 H10C 0.9600 .
C105 H10D 0.9600 .
C105 H10E 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
C34 H34C O14 0.97 2.28 3.148(14) 147.8 2
C38 H38B O3 0.97 2.43 3.169(10) 132.3 .
C46 H46B O7 0.97 2.45 3.166(11) 130.5 .
C51 H51B O4 0.97 2.51 3.15(2) 122.6 .
C43B H43D O5 0.97 2.46 3.167(17) 129.7 .
O103 H13 F13 0.82 1.43 2.20(4) 153.8 .
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 -175.8(8) .
Ag1 S1 C35 C36 -10(2) .
Ag1 S6 C46 C45 -98.6(7) 2_545
Ag1 S6 C47 C48 164.2(5) 2_545
Ag1 O9 C69 O10 -19(2) .
Ag1 O9 C69 C70 161.6(10) .
Ag1 O11 C71 O12 4(3) .
Ag1 O11 C71 C72 -177.8(10) .
Ag1 S1B C35B C36 -19(3) .
Ag2 S2 C36 C35 92.5(12) .
Ag2 S2 C36 C35B 48.8(13) .
Ag2 S2 C37 C38 48.7(7) .
Ag2 S3 C38 C37 41.3(6) .
Ag2 S3 C39 C40 26.4(8) .
Ag2 O10 C69 O9 11(2) .
Ag2 O10 C69 C70 -170.1(10) .
Ag2 O12 C71 O11 4(3) .
Ag2 O12 C71 C72 -174.5(10) .
Ag3 S3 C38 C37 -94.8(6) 2_655
Ag3 S3 C39 C40 168.7(6) 2_655
Ag3 S4 C42 C41 170.8(7) .
Ag3 S4 C43 C44 57.4(14) .
Ag3 O13 C73 O14 6(3) .
Ag3 O13 C73 C74 -175.8(11) .
Ag3 O15 C75 O16 -5.5(19) .
Ag3 O15 C75 C76 176.4(8) .
Ag3 S4B C43B C44B -95.9(13) .
Ag4 S5 C44 C43 -101.6(11) .
Ag4 S6 C46 C45 36.5(7) .
Ag4 S6 C47 C48 20.9(6) .
Ag4 O14 C73 O13 9(4) .
Ag4 O14 C73 C74 -169.6(13) .
Ag4 O16 C75 O15 17.0(18) .
Ag4 O16 C75 C76 -164.8(8) .
Ag4 S5B C44B C43B 47.4(15) .
Ag5 S5 C44 C43 38.1(13) .
Ag5 O17 C77 O18 30(5) .
Ag5 O17 C77 C78 165.7(18) .
Ag5 C23 C24 C25 94.9(7) .
Ag5 C23 C24 C28 -87.0(7) .
Ag5 C24 C25 O7 -90.6(6) .
Ag5 C24 C25 C26 87.9(7) .
Ag5 C24 C28 C1 -60.9(8) .
Ag5 C24 C28 C64 173.0(6) .
S1 C35 C36 S2 -26(2) .
S2 C36 C35B S1B 21(3) .
S2 C37 C38 S3 -66.5(8) .
S3 C39 C40 O3 71.5(9) .
S4 C43 C44 S5 45.8(16) .
S5 C45 C46 S6 -79.4(8) .
S6 C47 C48 O7 72.3(7) .
O1 C4 C5 C6 176.9(7) .
O1 C33 C34 S1 91.6(10) .
O1 C33 C34 S1B 49.5(12) .
O3 C11 C12 C13 174.2(8) .
O5 C18 C19 C20 179.4(7) .
O5 C41 C42 S4 54.9(10) .
O5 C41 C42 S4B 88.0(9) .
O7 C25 C26 C27 174.3(7) .
O9 C69 C70 F1 -100.0(14) .
O9 C69 C70 F2 23(2) .
O9 C69 C70 F3 140.4(13) .
O10 C69 C70 F1 80.6(17) .
O10 C69 C70 F2 -156.4(14) .
O10 C69 C70 F3 -38.9(19) .
O11 C71 C72 F4 -61(2) .
O11 C71 C72 F5 -174(2) .
O11 C71 C72 F6 56(2) .
O12 C71 C72 F4 117.6(17) .
O12 C71 C72 F5 5(3) .
O12 C71 C72 F6 -125(2) .
O13 C73 C74 F7 33(2) .
O13 C73 C74 F8 157(2) .
O13 C73 C74 F9 -81(2) .
O13 C73 C74 F7B 103(2) .
O13 C73 C74 F8B -139(2) .
O13 C73 C74 F9B -33(3) .
O14 C73 C74 F7 -148(2) .
O14 C73 C74 F8 -25(3) .
O14 C73 C74 F9 98(2) .
O14 C73 C74 F7B -78(2) .
O14 C73 C74 F8B 39(3) .
O14 C73 C74 F9B 145(3) .
O15 C75 C76 F10 -16.8(18) .
O15 C75 C76 F11 -140.5(11) .
O15 C75 C76 F12 111.9(12) .
O16 C75 C76 F10 164.7(13) .
O16 C75 C76 F11 41.1(15) .
O16 C75 C76 F12 -66.5(15) .
O17 C77 C78 F13 -131(3) .
O17 C77 C78 F14 114(4) .
O17 C77 C78 F15 -4(4) .
O18 C77 C78 F13 13(4) .
O18 C77 C78 F14 -102(3) .
O18 C77 C78 F15 140(3) .
C1 C2 C3 C4 -1.1(10) .
C1 C2 C3 C7 173.5(7) .
C1 C28 C64 C65 64.4(11) .
C2 C1 C6 O2 -179.8(7) .
C2 C1 C6 C5 1.0(11) .
C2 C1 C28 C24 -75.0(10) .
C2 C1 C28 C64 50.4(10) .
C2 C3 C4 O1 -176.1(6) .
C2 C3 C4 C5 0.8(10) .
C2 C3 C7 C8 113.6(8) .
C2 C3 C7 C49 -12.6(10) .
C3 C4 C5 C6 0.3(12) .
C3 C7 C8 C9 -41.6(11) .
C3 C7 C8 C13 139.3(8) .
C3 C7 C49 C50 -176.2(11) .
C3 C7 C49 C50B -69.5(17) .
C4 O1 C33 C34 -176.0(7) .
C4 C3 C7 C8 -72.0(9) .
C4 C3 C7 C49 161.8(7) .
C4 C5 C6 O2 179.6(7) .
C4 C5 C6 C1 -1.3(12) .
C6 C1 C2 C3 0.1(11) .
C6 C1 C28 C24 108.9(9) .
C6 C1 C28 C64 -125.7(9) .
C7 C3 C4 O1 9.1(9) .
C7 C3 C4 C5 -174.0(7) .
C7 C8 C9 C10 -178.0(8) .
C7 C8 C13 O4 -0.3(13) .
C7 C8 C13 C12 -179.9(9) .
C7 C49 C50 C51 78.4(16) .
C7 C49 C50B C51B -67(4) .
C8 C7 C49 C50 55.3(13) .
C8 C7 C49 C50B 161.9(16) .
C8 C9 C10 C11 -2.2(12) .
C8 C9 C10 C14 179.0(7) .
C9 C8 C13 O4 -179.5(8) .
C9 C8 C13 C12 0.9(14) .
C9 C10 C11 O3 -172.7(7) .
C9 C10 C11 C12 1.3(12) .
C9 C10 C14 C15 14.9(11) .
C9 C10 C14 C54 -110.1(8) .
C10 C11 C12 C13 0.5(13) .
C10 C14 C15 C16 -69.6(9) .
C10 C14 C15 C20 118.3(8) .
C10 C14 C54 C55 -169.4(6) .
C11 O3 C40 C39 -176.2(7) .
C11 C10 C14 C15 -164.0(7) .
C11 C10 C14 C54 71.0(8) .
C11 C12 C13 O4 178.7(8) .
C11 C12 C13 C8 -1.7(14) .
C13 C8 C9 C10 1.1(12) .
C14 C10 C11 O3 6.3(10) .
C14 C10 C11 C12 -179.7(7) .
C14 C15 C16 C17 -172.0(6) .
C14 C15 C20 O6 -6.3(11) .
C14 C15 C20 C19 173.5(7) .
C14 C54 C55 C56 59.5(11) .
C15 C14 C54 C55 62.5(8) .
C15 C16 C17 C18 -1.4(10) .
C15 C16 C17 C21 172.3(6) .
C16 C15 C20 O6 -178.8(7) .
C16 C15 C20 C19 1.0(11) .
C16 C17 C18 O5 -178.2(6) .
C16 C17 C18 C19 1.2(10) .
C16 C17 C21 C22 110.9(7) .
C16 C17 C21 C59 -16.5(9) .
C17 C18 C19 C20 0.1(11) .
C17 C21 C22 C23 -45.0(9) .
C17 C21 C22 C27 138.0(7) .
C17 C21 C59 C60 -67.3(8) .
C18 O5 C41 C42 -175.7(7) .
C18 C17 C21 C22 -75.5(8) .
C18 C17 C21 C59 157.1(6) .
C18 C19 C20 O6 178.6(7) .
C18 C19 C20 C15 -1.2(12) .
C20 C15 C16 C17 0.3(11) .
C21 C17 C18 O5 7.8(9) .
C21 C17 C18 C19 -172.8(6) .
C21 C22 C23 Ag5 108.1(6) .
C21 C22 C23 C24 -177.3(7) .
C21 C22 C27 O8 -1.8(10) .
C21 C22 C27 C26 177.3(7) .
C21 C59 C60 C61 173.7(9) .
C22 C21 C59 C60 163.8(6) .
C22 C23 C24 Ag5 -96.6(7) .
C22 C23 C24 C25 -1.7(11) .
C22 C23 C24 C28 176.4(7) .
C23 C22 C27 O8 -178.9(6) .
C23 C22 C27 C26 0.3(10) .
C23 C24 C25 O7 -174.6(7) .
C23 C24 C25 C26 3.9(11) .
C23 C24 C28 C1 19.7(12) .
C23 C24 C28 C64 -106.4(9) .
C24 C25 C26 C27 -4.1(11) .
C24 C28 C64 C65 -167.5(8) .
C25 O7 C48 C47 -169.3(7) .
C25 C24 C28 C1 -162.2(8) .
C25 C24 C28 C64 71.7(10) .
C25 C26 C27 O8 -179.0(7) .
C25 C26 C27 C22 1.9(11) .
C27 C22 C23 Ag5 -74.9(7) .
C27 C22 C23 C24 -0.3(11) .
C28 C1 C2 C3 -176.1(6) .
C28 C1 C6 O2 -3.5(11) .
C28 C1 C6 C5 177.3(7) .
C28 C24 C25 O7 7.2(10) .
C28 C24 C25 C26 -174.3(7) .
C28 C64 C65 C66 57.4(13) .
C29 O2 C6 C1 155.1(10) .
C29 O2 C6 C5 -25.8(13) .
C30 O4 C13 C8 -174.0(10) .
C30 O4 C13 C12 5.6(15) .
C31 O6 C20 C15 162.4(10) .
C31 O6 C20 C19 -17.4(14) .
C32 O8 C27 C22 -166.4(7) .
C32 O8 C27 C26 14.4(10) .
C33 O1 C4 C3 -175.3(7) .
C33 O1 C4 C5 7.9(11) .
C33 C34 S1B Ag1 162.0(9) .
C33 C34 S1B C35B 21.3(15) .
C34 S1 C35 C36 -141.6(17) .
C34 S1B C35B C36 117(2) .
C35 S1 C34 C33 -36.8(13) .
C36 S2 C37 C38 -64.2(8) .
C37 S2 C36 C35 -165.4(12) .
C37 S2 C36 C35B 150.9(13) .
C38 S3 C39 C40 -79.8(8) .
C39 S3 C38 C37 156.3(6) .
C40 O3 C11 C10 -163.7(7) .
C40 O3 C11 C12 22.3(11) .
C41 O5 C18 C17 -171.1(7) .
C41 O5 C18 C19 9.5(11) .
C41 C42 S4B Ag3 -172.5(6) .
C41 C42 S4B C43B -68.2(10) .
C42 S4 C43 C44 163.8(13) .
C42 S4B C43B C44B 162.2(12) .
C43 S4 C42 C41 68.9(11) .
C45 S5 C44 C43 167.6(12) .
C45 S5B C44B C43B 150.6(14) .
C46 S6 C47 C48 -85.0(6) .
C46 C45 S5B Ag4 26.5(12) .
C46 C45 S5B C44B -82.5(13) .
C47 S6 C46 C45 150.0(7) .
C48 O7 C25 C24 -160.0(7) .
C48 O7 C25 C26 21.5(11) .
C49 C7 C8 C9 86.6(10) .
C49 C7 C8 C13 -92.5(10) .
C49 C50 C51 C52 -177.1(16) .
C49 C50B C51B C52B -56(5) .
C50 C51 C52 C53 177(2) .
C54 C14 C15 C16 56.1(9) .
C54 C14 C15 C20 -116.0(8) .
C54 C55 C56 C57 -179.0(13) .
C55 C56 C57 C58 174.2(14) .
C59 C21 C22 C23 83.7(8) .
C59 C21 C22 C27 -93.2(8) .
C59 C60 C61 C62 -162.0(14) .
C59 C60 C61 C62B 164.1(14) .
C60 C61 C62 C63 -77(2) .
C60 C61 C62B C63B 79(3) .
C64 C65 C66 C67 175.5(14) .
C65 C66 C67 C68 170.6(18) .
S4B C43B C44B S5B 58.5(17) .
S5B C45 C46 S6 -47.1(13) .
C50B C51B C52B C53B -164(5) .
