data_hy_sq
_audit_creation_date               2020-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '1(C166 H204 Ag30 B80 P12 S24)'
_chemical_formula_sum              'C166 H204 Ag30 B80 P12 S24'
_chemical_formula_weight           7441.11
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C N H S Ag'
_chemical_oxdiff_usercomment       ' '
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'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 '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'

_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.
;
_space_group_crystal_system        'trigonal'
_space_group_IT_number             163
_space_group_name_H-M_alt          'P -3 1 c'
_space_group_name_Hall             '-P 3 2c'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-y, -x, -z+1/2'
 '-x+y, y, -z+1/2'
 'x, x-y, -z+1/2'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'y, x, z-1/2'
 'x-y, -y, z-1/2'
 '-x, -x+y, z-1/2'

_cell_length_a                     22.0840(16)
_cell_length_b                     22.0840(16)
_cell_length_c                     35.7682(13)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       15107(2)
_cell_formula_units_Z              2.00004
_cell_measurement_reflns_used      7782
_cell_measurement_temperature      200.00(10)
_cell_measurement_theta_max        68.6290
_cell_measurement_theta_min        3.3600
_shelx_estimated_absorpt_T_max     0.720
_shelx_estimated_absorpt_T_min     0.720
_exptl_absorpt_coefficient_mu      17.610
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.29551
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear yellowish yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     yellowish
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.636
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               7148
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.17
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1607
_diffrn_reflns_av_unetI/netI       0.1019
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -25
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         41
_diffrn_reflns_limit_l_min         -34
_diffrn_reflns_number              44730
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          62.497
_diffrn_reflns_theta_max           62.497
_diffrn_reflns_theta_min           2.310
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        200.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -73.00 -33.00   0.50    1.00    --    0.90 -57.00 150.00   80
  2  ω    -28.00   7.00   0.50    1.00    --    0.90  57.00 -90.00   70
  3  ω     32.00  90.00   0.50    1.00    --    0.90  57.00 -90.00  116
  4  ω      2.00  27.00   0.50    1.00    --    0.90 -57.00 150.00   50
  5  ω      9.00 100.00   0.50   12.00    --   98.40 -45.00-150.00  182
  6  ω     67.00 184.00   0.50   12.00    --   98.40  30.00 120.00  234
  7  ω     63.00  98.00   0.50   12.00    --   98.40 -61.00 150.00   70
  8  ω     12.00 117.00   0.50   12.00    --   98.40 -82.00 150.00  210
  9  ω     18.00  60.00   0.50   12.00    --   98.40 -61.00 150.00   84
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0520211000
_diffrn_orient_matrix_UB_12        0.0238636000
_diffrn_orient_matrix_UB_13        -0.0122183000
_diffrn_orient_matrix_UB_21        0.0183614000
_diffrn_orient_matrix_UB_22        -0.0032926000
_diffrn_orient_matrix_UB_23        -0.0412117000
_diffrn_orient_matrix_UB_31        -0.0589979000
_diffrn_orient_matrix_UB_32        -0.0764629000
_diffrn_orient_matrix_UB_33        -0.0020453000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4158
_reflns_number_total               8046
_reflns_odcompleteness_completeness  99.96
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.017
_refine_diff_density_min           -0.845
_refine_diff_density_rms           0.155
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.179
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       422
_refine_ls_number_reflns           8046
_refine_ls_number_restraints       1214
_refine_ls_R_factor_all            0.1551
_refine_ls_R_factor_gt             0.1137
_refine_ls_restrained_S_all        1.171
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3578
_refine_ls_wR_factor_ref           0.3837
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All B(H,H) groups, All C(H) groups, All C(H,H) groups
2. Shared sites
{C1, B4}
3. Restrained distances
 B10-B9
 1.7 with sigma of 0.01
 B11-B12
 1.7 with sigma of 0.01
 B12-B7
 1.7 with sigma of 0.01
 B9-C27
 1.7 with sigma of 0.01
 C27-B14
 1.7 with sigma of 0.01
 C28-B9
 1.7 with sigma of 0.01
 C28-B6
 3.34 with sigma of 0.01
 B13-B8
 1.7 with sigma of 0.01
 B8-B9
 1.7 with sigma of 0.01
 B5-B8
 1.7 with sigma of 0.01
 B6-B10 \\sim B6-B5 \\sim B6-B11 \\sim B6-B12 \\sim B6-B7 \\sim B7-B12 \\sim
B7-B13 \\sim B13-B12 \\sim B9-B10
 \\sim B12-B11 \\sim B10-B11 \\sim C27-B11 \\sim C27-B10 \\sim C27-B14 \\sim
C28-B14 \\sim B11-B14 \\sim C27-B9
 \\sim C28-C27 \\sim C28-B9 \\sim B9-B8 \\sim C28-B8 \\sim B9-B5 \\sim B8-B5
\\sim B5-B10 \\sim B7-B5 \\sim B7-B8 ~
 B8-B13 \\sim B13-B14
 with sigma of 0.02
4. Restrained planarity
 P2, C21, C22, C23, C24, C25, C26
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Ag3 \\sim P2 \\sim C2 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2.5A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Ag1 \\sim Ag2 \\sim Ag3 \\sim S1 \\sim C1 \\sim B1 \\sim B2 \\sim B3: within
2.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
S2 \\sim S3 \\sim S4 \\sim C27 \\sim C28 \\sim B5 \\sim B6 \\sim B7 \\sim B8
\\sim B9 \\sim B10 \\sim B11 \\sim B12 \\sim B13 \\sim B14: within 2.9A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S4) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(B9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C15) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(B13) \\sim Ueq, Uanis(B11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(B5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(B10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(B5) \\sim Ueq, Uanis(B8) \\sim Ueq, Uanis(B7) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(B6) \\sim Ueq, Uanis(B14) \\sim Ueq, Uanis(B10)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) = Uanis(B4)
6. Others
 Fixed Sof: C1(0.66667) H1(0.66667) H1a(0.66667) H1b(0.33333) H2aa(0.66667)
 H2bb(0.33333) B4(0.33333) H4(0.33333)
7.a Riding coordinates:
 B4(H4)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26)
7.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C9(C10,C11,C12,C13,C14), C15(C16,C17,C18,C19,C20),
 C21(C22,C23,C24,C25,C26)
7.e Boron cage BH refined with riding coordinates:
 C1(H1), C27(H27), C28(H28), B1(H1a), B1(H1b), B2(H2aa), B2(H2bb), B8(H8a),
 B9(H9a), B10(H10a), B11(H11), B12(H12a), B13(H13a), B14(H14a)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.37914(5) 0.75828(10) 0.750000 0.1065(7) Uani 1 2 d S TU P . .
 Ag2 Ag 0.51463(9) 0.68743(11) 0.70981(3) 0.1299(7) Uani 1 1 d . U . . .
 Ag3 Ag 0.56226(9) 0.83914(10) 0.66961(3) 0.1338(7) Uani 1 1 d . U . . .
 Ag4 Ag 0.59418(12) 0.72538(14) 0.64021(4) 0.1613(9) Uani 1 1 d . . . . .
 Ag5 Ag 0.44486(15) 0.53101(13) 0.70878(4) 0.1649(10) Uani 1 1 d . . . . .
 Ag6 Ag 0.63032(16) 0.81516(8) 0.750000 0.1925(16) Uani 1 2 d S T P . .
 S1 S 0.4448(3) 0.7431(3) 0.69672(9) 0.1078(13) Uani 1 1 d . U . . .
 S2 S 0.5444(4) 0.6012(4) 0.66983(13) 0.1425(19) Uani 1 1 d . U . . .
 S3 S 0.5641(4) 0.6625(4) 0.76829(13) 0.149(2) Uani 1 1 d . U . . .
 S4 S 0.6749(4) 0.7881(5) 0.69355(18) 0.175(3) Uani 1 1 d . U . . .
 P1 P 0.5959(4) 0.7551(4) 0.57616(12) 0.140(2) Uani 1 1 d . . . . .
 P2 P 0.6220(4) 0.8917(4) 0.61162(14) 0.1421(19) Uani 1 1 d . U . . .
 C1 C 0.3646(12) 0.6512(13) 0.5854(4) 0.124(4) Uani 0.6667 1 d . U . A 1
 H1 H 0.386008 0.639454 0.560409 0.149 Uiso 0.6667 1 calc R . . A 1
 C2 C 0.5968(12) 0.8398(12) 0.5703(5) 0.122(4) Uani 1 1 d . U . . .
 H2A H 0.628834 0.866250 0.550342 0.146 Uiso 1 1 calc R . . . .
 H2B H 0.550459 0.829985 0.562978 0.146 Uiso 1 1 calc R . . . .
 C3 C 0.5024(7) 0.7166(6) 0.5155(4) 0.107(5) Uani 1 1 d . U . . .
 H3 H 0.522380 0.763784 0.509605 0.128 Uiso 1 1 calc R . . . .
 C4 C 0.5274(6) 0.6960(7) 0.5457(3) 0.118(6) Uani 1 1 d G U . . .
 C5 C 0.4975(8) 0.6255(8) 0.5546(3) 0.119(6) Uani 1 1 d G U . . .
 H5 H 0.514238 0.611682 0.574788 0.142 Uiso 1 1 calc R . . . .
 C6 C 0.4426(8) 0.5756(6) 0.5332(5) 0.163(9) Uani 1 1 d G U . . .
 H6 H 0.422580 0.528443 0.539129 0.195 Uiso 1 1 calc R . . . .
 C7 C 0.4176(7) 0.5962(7) 0.5030(5) 0.171(10) Uani 1 1 d G U . . .
 H7 H 0.380822 0.562873 0.488707 0.205 Uiso 1 1 calc R . . . .
 C8 C 0.4475(8) 0.6667(8) 0.4942(3) 0.131(7) Uani 1 1 d G U . . .
 H8 H 0.430721 0.680543 0.473945 0.158 Uiso 1 1 calc R . . . .
 C9 C 0.7471(11) 0.7997(11) 0.4975(4) 0.179(11) Uani 1 1 d . U . . .
 H9 H 0.752774 0.807820 0.471882 0.214 Uiso 1 1 calc R . . . .
 C10 C 0.6851(9) 0.7865(10) 0.5147(5) 0.147(8) Uani 1 1 d G U . . .
 H10 H 0.649440 0.785741 0.500525 0.176 Uiso 1 1 calc R . . . .
 C11 C 0.6766(8) 0.7744(9) 0.5529(5) 0.133(7) Uani 1 1 d G U . . .
 C12 C 0.7300(11) 0.7755(11) 0.5741(4) 0.189(12) Uani 1 1 d G U . . .
 H12 H 0.724268 0.767341 0.599686 0.227 Uiso 1 1 calc R . . . .
 C13 C 0.7919(10) 0.7887(12) 0.5569(7) 0.203(13) Uani 1 1 d G U . . .
 H13 H 0.827603 0.789420 0.571043 0.244 Uiso 1 1 calc R . . . .
 C14 C 0.8004(9) 0.8008(11) 0.5186(7) 0.212(13) Uani 1 1 d G U . . .
 H14 H 0.841857 0.809660 0.507142 0.254 Uiso 1 1 calc R . . . .
 C15 C 0.6346(9) 0.9967(10) 0.5638(5) 0.162(5) Uani 1 1 d . U . . .
 H15 H 0.660050 0.983812 0.548315 0.194 Uiso 1 1 calc R . . . .
 C16 C 0.6252(10) 1.0523(9) 0.5540(4) 0.161(5) Uani 1 1 d G U . . .
 H16 H 0.644319 1.076670 0.531917 0.193 Uiso 1 1 calc R . . . .
 C17 C 0.5872(10) 1.0716(8) 0.5772(5) 0.166(5) Uani 1 1 d G U . . .
 H17 H 0.580845 1.108818 0.570638 0.199 Uiso 1 1 calc R . . . .
 C18 C 0.5585(9) 1.0352(10) 0.6102(5) 0.165(5) Uani 1 1 d G U . . .
 H18 H 0.533101 1.048109 0.625756 0.197 Uiso 1 1 calc R . . . .
 C19 C 0.5680(9) 0.9796(10) 0.6201(4) 0.158(4) Uani 1 1 d G U . . .
 H19 H 0.548831 0.955251 0.642155 0.190 Uiso 1 1 calc R . . . .
 C20 C 0.6060(10) 0.9603(8) 0.5969(5) 0.154(4) Uani 1 1 d G U . . .
 C21 C 0.8318(11) 0.9906(12) 0.5893(5) 0.189(5) Uani 1 1 d . U . . .
 H21 H 0.861801 0.993420 0.570217 0.227 Uiso 1 1 calc R . . . .
 C22 C 0.7600(11) 0.9474(10) 0.5853(5) 0.183(5) Uani 1 1 d G U . . .
 H22 H 0.741966 0.921314 0.563527 0.219 Uiso 1 1 calc R . . . .
 C23 C 0.7152(8) 0.9431(7) 0.6137(6) 0.179(4) Uani 1 1 d G U . . .
 C24 C 0.7422(11) 0.9820(11) 0.6462(5) 0.184(5) Uani 1 1 d G U . . .
 H24 H 0.712238 0.979143 0.665282 0.221 Uiso 1 1 calc R . . . .
 C25 C 0.8140(12) 1.0252(11) 0.6502(5) 0.186(5) Uani 1 1 d G U . . .
 H25 H 0.832072 1.051248 0.671973 0.224 Uiso 1 1 calc R . . . .
 C26 C 0.8588(8) 1.0295(10) 0.6218(6) 0.190(5) Uani 1 1 d G U . . .
 H26 H 0.906854 1.058388 0.624441 0.228 Uiso 1 1 calc R . . . .
 C27 C 0.7630(9) 0.6503(11) 0.7013(6) 0.188(4) Uani 1 1 d D U . . .
 H27 H 0.807541 0.649998 0.687743 0.226 Uiso 1 1 calc R . . . .
 C28 C 0.7131(11) 0.5848(10) 0.7326(6) 0.187(4) Uani 1 1 d D U . . .
 H28 H 0.724602 0.542721 0.738632 0.225 Uiso 1 1 calc R . . . .
 B1 B 0.3919(13) 0.6414(13) 0.6278(4) 0.111(4) Uani 1 1 d . U . . .
 H1A H 0.430592 0.625020 0.633372 0.134 Uiso 0.6667 1 calc R . . A 1
 H1B H 0.430592 0.625020 0.633372 0.134 Uiso 0.3333 1 calc R . . A 2
 B2 B 0.4170(13) 0.7237(14) 0.6100(4) 0.116(4) Uani 1 1 d . U . . .
 H2AA H 0.471891 0.760887 0.603054 0.139 Uiso 0.6667 1 calc R . . A 1
 H2BB H 0.462188 0.764633 0.594733 0.139 Uiso 0.3333 1 calc R . . A 2
 B3 B 0.3884(13) 0.7053(13) 0.6561(4) 0.109(4) Uani 1 1 d . U . . .
 B4 B 0.3646(12) 0.6512(13) 0.5854(4) 0.124(4) Uani 0.3333 1 d . . . A 2
 H4 H 0.385505 0.634772 0.563043 0.149 Uiso 0.3333 1 d R . . A 2
 B5 B 0.6306(10) 0.6319(12) 0.6986(6) 0.185(3) Uani 1 1 d D U . . .
 B6 B 0.6858(12) 0.7161(10) 0.7122(6) 0.186(3) Uani 1 1 d D U . . .
 B7 B 0.6350(10) 0.6519(12) 0.7447(6) 0.182(3) Uani 1 1 d D U . . .
 B8 B 0.6311(12) 0.5757(11) 0.7313(6) 0.186(4) Uani 1 1 d D U . . .
 H8A H 0.584767 0.524256 0.736542 0.224 Uiso 1 1 calc R . . . .
 B9 B 0.6783(11) 0.5913(10) 0.6912(5) 0.187(4) Uani 1 1 d D U . . .
 H9A H 0.663902 0.550805 0.669633 0.224 Uiso 1 1 calc R . . . .
 B10 B 0.7116(11) 0.6770(11) 0.6789(5) 0.187(3) Uani 1 1 d D U . . .
 H10A H 0.719008 0.693309 0.649406 0.224 Uiso 1 1 calc R . . . .
 B11 B 0.7697(11) 0.7286(11) 0.7123(7) 0.188(4) Uani 1 1 d D U . . .
 H11 H 0.816032 0.779138 0.705386 0.225 Uiso 1 1 calc R . . . .
 B12 B 0.7220(12) 0.7056(13) 0.7525(6) 0.187(4) Uani 1 1 d D U . . .
 H12A H 0.741247 0.746103 0.774291 0.224 Uiso 1 1 calc R . . . .
 B13 B 0.6813(13) 0.6211(14) 0.7686(7) 0.187(4) Uani 1 1 d D U . . .
 H13A H 0.669850 0.602425 0.797643 0.225 Uiso 1 1 calc R . . . .
 B14 B 0.7602(15) 0.6707(12) 0.7469(6) 0.186(4) Uani 1 1 d D U . . .
 H14A H 0.805295 0.686393 0.765534 0.223 Uiso 1 1 calc R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ag1 Ag1 3.035(3) 3_565 ?
 Ag1 Ag1 3.035(3) 2_665 ?
 Ag1 Ag2 2.9637(19) 2_665 ?
 Ag1 Ag2 2.9637(19) 6_566 ?
 Ag1 Ag5 3.331(3) 2_665 ?
 Ag1 Ag5 3.331(3) 6_566 ?
 Ag1 S1 2.517(4) 5_556 ?
 Ag1 S1 2.516(4) . ?
 Ag2 Ag3 3.298(3) . ?
 Ag2 Ag4 2.918(2) . ?
 Ag2 Ag5 2.998(3) . ?
 Ag2 Ag6 3.057(3) . ?
 Ag2 S1 2.451(5) . ?
 Ag2 S2 2.713(6) . ?
 Ag2 S3 2.544(5) . ?
 Ag3 Ag4 3.112(3) . ?
 Ag3 S1 2.582(5) . ?
 Ag3 S3 2.605(5) 6_566 ?
 Ag3 P2 2.420(5) . ?
 Ag4 S2 2.616(7) . ?
 Ag4 S4 2.503(8) . ?
 Ag4 P1 2.378(5) . ?
 Ag5 Ag5 2.997(3) 4_666 ?
 Ag5 S2 2.402(7) . ?
 Ag5 S3 2.392(9) 4_666 ?
 Ag6 S4 2.447(7) 6_566 ?
 Ag6 S4 2.447(7) . ?
 S1 B3 1.82(2) . ?
 S2 B5 1.96(2) . ?
 S3 B7 1.894(19) . ?
 S4 B6 1.849(19) . ?
 P1 C2 1.87(2) . ?
 P1 C4 1.789(13) . ?
 P1 C11 1.815(16) . ?
 P2 C2 1.78(2) . ?
 P2 C20 1.799(16) . ?
 P2 C23 1.788(17) . ?
 C1 C1 1.58(4) 2_665 ?
 C1 C1 1.58(4) 3_565 ?
 C1 B1 1.69(2) . ?
 C1 B2 1.68(3) . ?
 C1 B2 1.66(3) 3_565 ?
 C3 C4 1.3900 . ?
 C3 C8 1.3900 . ?
 C4 C5 1.3900 . ?
 C5 C6 1.3900 . ?
 C6 C7 1.3900 . ?
 C7 C8 1.3900 . ?
 C9 C10 1.3900 . ?
 C9 C14 1.3900 . ?
 C10 C11 1.3900 . ?
 C11 C12 1.3900 . ?
 C12 C13 1.3900 . ?
 C13 C14 1.3900 . ?
 C15 C16 1.3900 . ?
 C15 C20 1.3900 . ?
 C16 C17 1.3900 . ?
 C17 C18 1.3900 . ?
 C18 C19 1.3900 . ?
 C19 C20 1.3900 . ?
 C21 C22 1.3900 . ?
 C21 C26 1.3900 . ?
 C22 C23 1.3900 . ?
 C23 C24 1.3900 . ?
 C24 C25 1.3900 . ?
 C25 C26 1.3900 . ?
 C27 C28 1.722(14) . ?
 C27 B9 1.700(9) . ?
 C27 B10 1.717(15) . ?
 C27 B11 1.707(15) . ?
 C27 B14 1.701(9) . ?
 C28 B8 1.719(14) . ?
 C28 B9 1.707(8) . ?
 C28 B13 1.83(4) . ?
 C28 B14 1.724(14) . ?
 B1 B2 1.78(3) 3_565 ?
 B1 B2 1.73(4) . ?
 B1 B3 1.76(3) 3_565 ?
 B1 B3 1.77(3) . ?
 B1 B4 1.69(2) . ?
 B2 B3 1.74(2) . ?
 B2 B4 1.68(3) . ?
 B3 B3 1.87(4) 3_565 ?
 B3 B3 1.87(4) 2_665 ?
 B5 B6 1.709(14) . ?
 B5 B7 1.698(15) . ?
 B5 B8 1.709(8) . ?
 B5 B9 1.710(15) . ?
 B5 B10 1.704(15) . ?
 B6 B7 1.740(14) . ?
 B6 B10 1.728(14) . ?
 B6 B11 1.730(14) . ?
 B6 B12 1.717(14) . ?
 B7 B8 1.711(15) . ?
 B7 B12 1.702(9) . ?
 B7 B13 1.714(15) . ?
 B8 B9 1.704(9) . ?
 B8 B13 1.704(9) . ?
 B9 B10 1.710(9) . ?
 B10 B11 1.706(15) . ?
 B11 B12 1.703(9) . ?
 B11 B14 1.717(15) . ?
 B12 B13 1.716(15) . ?
 B12 B14 1.41(5) . ?
 B13 B14 1.712(15) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Ag1 Ag1 Ag1 60.0 2_665 3_565 ?
 Ag1 Ag1 Ag5 137.18(5) 2_665 6_566 ?
 Ag1 Ag1 Ag5 137.18(5) 3_565 2_665 ?
 Ag1 Ag1 Ag5 144.43(4) 3_565 6_566 ?
 Ag1 Ag1 Ag5 144.44(4) 2_665 2_665 ?
 Ag2 Ag1 Ag1 139.61(4) 2_665 3_565 ?
 Ag2 Ag1 Ag1 90.50(5) 6_566 3_565 ?
 Ag2 Ag1 Ag1 90.51(5) 2_665 2_665 ?
 Ag2 Ag1 Ag1 139.61(4) 6_566 2_665 ?
 Ag2 Ag1 Ag2 127.18(10) 6_566 2_665 ?
 Ag2 Ag1 Ag5 56.51(7) 6_566 6_566 ?
 Ag2 Ag1 Ag5 56.51(7) 2_665 2_665 ?
 Ag2 Ag1 Ag5 75.95(6) 2_665 6_566 ?
 Ag2 Ag1 Ag5 75.95(6) 6_566 2_665 ?
 Ag5 Ag1 Ag5 53.46(6) 6_566 2_665 ?
 S1 Ag1 Ag1 102.79(12) . 2_665 ?
 S1 Ag1 Ag1 65.09(12) . 3_565 ?
 S1 Ag1 Ag1 102.80(12) 5_556 3_565 ?
 S1 Ag1 Ag1 65.09(12) 5_556 2_665 ?
 S1 Ag1 Ag2 86.27(11) . 6_566 ?
 S1 Ag1 Ag2 99.66(11) . 2_665 ?
 S1 Ag1 Ag2 99.66(11) 5_556 6_566 ?
 S1 Ag1 Ag2 86.27(11) 5_556 2_665 ?
 S1 Ag1 Ag5 73.52(13) . 2_665 ?
 S1 Ag1 Ag5 119.32(14) . 6_566 ?
 S1 Ag1 Ag5 119.32(13) 5_556 2_665 ?
 S1 Ag1 Ag5 73.52(13) 5_556 6_566 ?
 S1 Ag1 S1 166.8(3) . 5_556 ?
 Ag1 Ag2 Ag3 116.46(7) 3_565 . ?
 Ag1 Ag2 Ag5 67.95(7) 3_565 . ?
 Ag1 Ag2 Ag6 113.60(6) 3_565 . ?
 Ag4 Ag2 Ag1 150.45(7) . 3_565 ?
 Ag4 Ag2 Ag3 59.72(7) . . ?
 Ag4 Ag2 Ag5 102.08(8) . . ?
 Ag4 Ag2 Ag6 91.77(8) . . ?
 Ag5 Ag2 Ag3 152.19(6) . . ?
 Ag5 Ag2 Ag6 141.27(7) . . ?
 Ag6 Ag2 Ag3 64.70(5) . . ?
 S1 Ag2 Ag1 66.98(12) . 3_565 ?
 S1 Ag2 Ag3 50.81(13) . . ?
 S1 Ag2 Ag4 97.61(11) . . ?
 S1 Ag2 Ag5 119.08(14) . . ?
 S1 Ag2 Ag6 94.14(13) . . ?
 S1 Ag2 S2 133.31(16) . . ?
 S1 Ag2 S3 135.36(16) . . ?
 S2 Ag2 Ag1 116.52(18) . 3_565 ?
 S2 Ag2 Ag3 114.68(15) . . ?
 S2 Ag2 Ag4 55.21(15) . . ?
 S2 Ag2 Ag5 49.43(17) . . ?
 S2 Ag2 Ag6 120.78(18) . . ?
 S3 Ag2 Ag1 85.97(16) . 3_565 ?
 S3 Ag2 Ag3 128.7(2) . . ?
 S3 Ag2 Ag4 120.12(15) . . ?
 S3 Ag2 Ag5 77.8(2) . . ?
 S3 Ag2 Ag6 64.03(19) . . ?
 S3 Ag2 S2 90.02(19) . . ?
 Ag4 Ag3 Ag2 54.06(5) . . ?
 S1 Ag3 Ag2 47.37(12) . . ?
 S1 Ag3 Ag4 90.23(13) . . ?
 S1 Ag3 S3 81.82(17) . 6_566 ?
 S3 Ag3 Ag2 94.53(15) 6_566 . ?
 S3 Ag3 Ag4 140.01(18) 6_566 . ?
 P2 Ag3 Ag2 132.9(2) . . ?
 P2 Ag3 Ag4 78.9(2) . . ?
 P2 Ag3 S1 142.99(19) . . ?
 P2 Ag3 S3 128.1(2) . 6_566 ?
 Ag2 Ag4 Ag3 66.21(6) . . ?
 S2 Ag4 Ag2 58.41(12) . . ?
 S2 Ag4 Ag3 124.31(13) . . ?
 S4 Ag4 Ag2 70.63(18) . . ?
 S4 Ag4 Ag3 71.4(2) . . ?
 S4 Ag4 S2 94.7(3) . . ?
 P1 Ag4 Ag2 145.60(18) . . ?
 P1 Ag4 Ag3 94.65(19) . . ?
 P1 Ag4 S2 128.3(2) . . ?
 P1 Ag4 S4 132.3(3) . . ?
 Ag2 Ag5 Ag1 55.54(4) . 3_565 ?
 Ag5 Ag5 Ag1 63.27(3) 4_666 3_565 ?
 Ag5 Ag5 Ag2 80.78(10) 4_666 . ?
 S2 Ag5 Ag1 113.79(17) . 3_565 ?
 S2 Ag5 Ag2 59.10(16) . . ?
 S2 Ag5 Ag5 115.6(2) . 4_666 ?
 S3 Ag5 Ag1 80.52(16) 4_666 3_565 ?
 S3 Ag5 Ag2 136.05(17) 4_666 . ?
 S3 Ag5 Ag5 80.13(15) 4_666 4_666 ?
 S3 Ag5 S2 161.9(2) 4_666 . ?
 Ag2 Ag6 Ag2 87.27(10) 6_566 . ?
 S4 Ag6 Ag2 149.8(2) 6_566 . ?
 S4 Ag6 Ag2 68.8(2) . . ?
 S4 Ag6 Ag2 149.8(2) . 6_566 ?
 S4 Ag6 Ag2 68.8(2) 6_566 6_566 ?
 S4 Ag6 S4 139.3(4) 6_566 . ?
 Ag1 S1 Ag3 125.7(2) . . ?
 Ag2 S1 Ag1 118.11(15) . . ?
 Ag2 S1 Ag3 81.83(17) . . ?
 B3 S1 Ag1 111.0(7) . . ?
 B3 S1 Ag2 112.3(8) . . ?
 B3 S1 Ag3 104.6(7) . . ?
 Ag4 S2 Ag2 66.38(17) . . ?
 Ag5 S2 Ag2 71.47(15) . . ?
 Ag5 S2 Ag4 132.9(2) . . ?
 B5 S2 Ag2 90.9(7) . . ?
 B5 S2 Ag4 91.3(7) . . ?
 B5 S2 Ag5 109.6(7) . . ?
 Ag2 S3 Ag3 118.1(3) . 6_566 ?
 Ag5 S3 Ag2 103.7(3) 4_666 . ?
 Ag5 S3 Ag3 89.18(19) 4_666 6_566 ?
 B7 S3 Ag2 97.5(7) . . ?
 B7 S3 Ag3 132.0(8) . 6_566 ?
 B7 S3 Ag5 113.6(8) . 4_666 ?
 Ag6 S4 Ag4 120.2(3) . . ?
 B6 S4 Ag4 99.4(8) . . ?
 B6 S4 Ag6 98.8(8) . . ?
 C2 P1 Ag4 112.0(6) . . ?
 C4 P1 Ag4 119.6(6) . . ?
 C4 P1 C2 104.2(8) . . ?
 C4 P1 C11 105.4(8) . . ?
 C11 P1 Ag4 112.5(7) . . ?
 C11 P1 C2 101.4(9) . . ?
 C2 P2 Ag3 118.8(8) . . ?
 C2 P2 C20 99.7(9) . . ?
 C2 P2 C23 109.5(11) . . ?
 C20 P2 Ag3 111.5(7) . . ?
 C23 P2 Ag3 116.5(7) . . ?
 C23 P2 C20 97.3(8) . . ?
 C1 C1 C1 59.996(2) 3_565 2_665 ?
 C1 C1 B1 113.1(12) 3_565 . ?
 C1 C1 B1 111.1(14) 2_665 . ?
 C1 C1 B2 62.5(18) 3_565 3_565 ?
 C1 C1 B2 61.2(19) 2_665 . ?
 C1 C1 B2 111.5(17) 3_565 . ?
 C1 C1 B2 112.6(16) 2_665 3_565 ?
 B2 C1 B1 64.4(13) 3_565 . ?
 B2 C1 B1 61.9(13) . . ?
 B2 C1 B2 115.9(16) 3_565 . ?
 P2 C2 P1 113.3(10) . . ?
 C4 C3 C8 120.0 . . ?
 C3 C4 P1 124.2(9) . . ?
 C3 C4 C5 120.0 . . ?
 C5 C4 P1 115.7(9) . . ?
 C4 C5 C6 120.0 . . ?
 C5 C6 C7 120.0 . . ?
 C8 C7 C6 120.0 . . ?
 C7 C8 C3 120.0 . . ?
 C10 C9 C14 120.0 . . ?
 C9 C10 C11 120.0 . . ?
 C10 C11 P1 121.2(12) . . ?
 C12 C11 P1 118.7(12) . . ?
 C12 C11 C10 120.0 . . ?
 C11 C12 C13 120.0 . . ?
 C14 C13 C12 120.0 . . ?
 C13 C14 C9 120.0 . . ?
 C16 C15 C20 120.0 . . ?
 C15 C16 C17 120.0 . . ?
 C16 C17 C18 120.0 . . ?
 C19 C18 C17 120.0 . . ?
 C18 C19 C20 120.0 . . ?
 C15 C20 P2 120.8(11) . . ?
 C19 C20 P2 119.1(11) . . ?
 C19 C20 C15 120.0 . . ?
 C22 C21 C26 120.0 . . ?
 C21 C22 C23 120.0 . . ?
 C22 C23 P2 124.5(14) . . ?
 C22 C23 C24 120.0 . . ?
 C24 C23 P2 115.4(14) . . ?
 C23 C24 C25 120.0 . . ?
 C26 C25 C24 120.0 . . ?
 C25 C26 C21 120.0 . . ?
 B9 C27 C28 59.9(4) . . ?
 B9 C27 B10 60.1(5) . . ?
 B9 C27 B11 109.3(9) . . ?
 B9 C27 B14 103.7(11) . . ?
 B10 C27 C28 109.7(8) . . ?
 B11 C27 C28 113.4(10) . . ?
 B11 C27 B10 59.8(6) . . ?
 B14 C27 C28 60.5(6) . . ?
 B14 C27 B10 103.8(12) . . ?
 B14 C27 B11 60.5(6) . . ?
 C27 C28 B13 108.3(9) . . ?
 C27 C28 B14 59.2(5) . . ?
 B8 C28 C27 105.9(7) . . ?
 B8 C28 B13 57.3(8) . . ?
 B8 C28 B14 99.1(16) . . ?
 B9 C28 C27 59.4(4) . . ?
 B9 C28 B8 59.6(4) . . ?
 B9 C28 B13 106.6(8) . . ?
 B9 C28 B14 102.4(10) . . ?
 B14 C28 B13 57.5(9) . . ?
 C1 B1 B2 58.8(13) . . ?
 C1 B1 B2 57.0(13) . 3_565 ?
 C1 B1 B3 104.6(17) . . ?
 C1 B1 B3 103.6(16) . 3_565 ?
 B2 B1 B2 107.2(19) . 3_565 ?
 B2 B1 B3 59.5(12) . . ?
 B2 B1 B3 110.6(17) . 3_565 ?
 B3 B1 B2 109.3(17) . 3_565 ?
 B3 B1 B2 58.7(11) 3_565 3_565 ?
 B3 B1 B3 64.1(17) 3_565 . ?
 B4 B1 B2 58.8(13) . . ?
 B4 B1 B3 104.6(17) . . ?
 B4 B1 B3 103.6(16) . 3_565 ?
 C1 B2 C1 56.3(17) 2_665 . ?
 C1 B2 B1 59.2(13) . . ?
 C1 B2 B1 105.0(18) 2_665 . ?
 C1 B2 B1 103.6(17) . 2_665 ?
 C1 B2 B1 58.5(12) 2_665 2_665 ?
 C1 B2 B3 106.2(17) . . ?
 C1 B2 B3 105.8(17) 2_665 . ?
 B1 B2 B1 108.1(18) . 2_665 ?
 B1 B2 B3 61.2(13) . . ?
 B3 B2 B1 60.0(12) . 2_665 ?
 B4 B2 B1 103.6(17) . 2_665 ?
 B4 B2 B1 59.2(13) . . ?
 B4 B2 B3 106.2(17) . . ?
 S1 B3 B3 122.1(10) . 2_665 ?
 S1 B3 B3 120.8(11) . 3_565 ?
 B1 B3 S1 124.1(16) 2_665 . ?
 B1 B3 S1 122.0(16) . . ?
 B1 B3 B1 107.6(16) 2_665 . ?
 B1 B3 B3 106.1(14) 2_665 3_565 ?
 B1 B3 B3 105.9(14) . 2_665 ?
 B1 B3 B3 58.1(15) 2_665 2_665 ?
 B1 B3 B3 57.8(15) . 3_565 ?
 B2 B3 S1 124.4(16) . . ?
 B2 B3 B1 61.3(12) . 2_665 ?
 B2 B3 B1 59.3(12) . . ?
 B2 B3 B3 105.4(13) . 3_565 ?
 B2 B3 B3 106.6(12) . 2_665 ?
 B3 B3 B3 60.001(12) 2_665 3_565 ?
 B2 B4 B1 64.4(13) 3_565 . ?
 B2 B4 B1 61.9(13) . . ?
 B2 B4 B2 115.9(16) 3_565 . ?
 B6 B5 S2 124.5(13) . . ?
 B6 B5 B8 109.5(10) . . ?
 B6 B5 B9 108.9(9) . . ?
 B7 B5 S2 121.2(13) . . ?
 B7 B5 B6 61.4(7) . . ?
 B7 B5 B8 60.3(6) . . ?
 B7 B5 B9 108.5(9) . . ?
 B7 B5 B10 110.0(10) . . ?
 B8 B5 S2 117.7(14) . . ?
 B8 B5 B9 59.8(4) . . ?
 B9 B5 S2 118.9(13) . . ?
 B10 B5 S2 122.6(13) . . ?
 B10 B5 B6 60.8(7) . . ?
 B10 B5 B8 108.8(9) . . ?
 B10 B5 B9 60.1(5) . . ?
 B5 B6 S4 120.3(13) . . ?
 B5 B6 B7 59.0(6) . . ?
 B5 B6 B10 59.4(6) . . ?
 B5 B6 B11 107.3(9) . . ?
 B5 B6 B12 102.7(10) . . ?
 B7 B6 S4 129.3(14) . . ?
 B10 B6 S4 113.5(13) . . ?
 B10 B6 B7 107.0(9) . . ?
 B10 B6 B11 59.1(6) . . ?
 B11 B6 S4 116.9(14) . . ?
 B11 B6 B7 109.5(9) . . ?
 B12 B6 S4 133.6(17) . . ?
 B12 B6 B7 59.0(5) . . ?
 B12 B6 B10 102.7(11) . . ?
 B12 B6 B11 59.2(5) . . ?
 B5 B7 S3 121.5(13) . . ?
 B5 B7 B6 59.6(7) . . ?
 B5 B7 B8 60.2(5) . . ?
 B5 B7 B12 103.8(11) . . ?
 B5 B7 B13 110.4(10) . . ?
 B6 B7 S3 115.7(13) . . ?
 B8 B7 S3 127.5(14) . . ?
 B8 B7 B6 108.0(9) . . ?
 B8 B7 B13 59.7(5) . . ?
 B12 B7 S3 123.8(17) . . ?
 B12 B7 B6 59.8(6) . . ?
 B12 B7 B8 102.4(13) . . ?
 B12 B7 B13 60.3(6) . . ?
 B13 B7 S3 121.4(15) . . ?
 B13 B7 B6 112.7(10) . . ?
 B5 B8 C28 108.8(8) . . ?
 B5 B8 B7 59.5(6) . . ?
 B7 B8 C28 110.2(14) . . ?
 B9 B8 C28 59.8(5) . . ?
 B9 B8 B5 60.2(6) . . ?
 B9 B8 B7 108.2(9) . . ?
 B9 B8 B13 112.8(16) . . ?
 B13 B8 C28 64.7(16) . . ?
 B13 B8 B5 110.3(11) . . ?
 B13 B8 B7 60.2(6) . . ?
 C27 B9 C28 60.7(6) . . ?
 C27 B9 B5 107.2(9) . . ?
 C27 B9 B8 107.7(10) . . ?
 C27 B9 B10 60.5(6) . . ?
 C28 B9 B5 109.3(8) . . ?
 C28 B9 B10 110.7(9) . . ?
 B8 B9 C28 60.5(6) . . ?
 B8 B9 B5 60.1(5) . . ?
 B8 B9 B10 108.7(9) . . ?
 B10 B9 B5 59.8(6) . . ?
 C27 B10 B6 106.8(9) . . ?
 B5 B10 C27 106.7(8) . . ?
 B5 B10 B6 59.7(7) . . ?
 B5 B10 B9 60.1(6) . . ?
 B5 B10 B11 108.7(10) . . ?
 B9 B10 C27 59.5(4) . . ?
 B9 B10 B6 108.0(9) . . ?
 B11 B10 C27 59.8(7) . . ?
 B11 B10 B6 60.5(7) . . ?
 B11 B10 B9 108.9(9) . . ?
 C27 B11 B6 107.1(9) . . ?
 C27 B11 B14 59.6(5) . . ?
 B10 B11 C27 60.4(7) . . ?
 B10 B11 B6 60.4(7) . . ?
 B10 B11 B14 103.6(11) . . ?
 B12 B11 C27 99.4(16) . . ?
 B12 B11 B6 60.0(6) . . ?
 B12 B11 B10 104.2(12) . . ?
 B12 B11 B14 48.8(18) . . ?
 B14 B11 B6 99.2(16) . . ?
 B7 B12 B6 61.2(6) . . ?
 B7 B12 B11 112.6(11) . . ?
 B7 B12 B13 60.2(6) . . ?
 B11 B12 B6 60.8(6) . . ?
 B11 B12 B13 121(2) . . ?
 B13 B12 B6 113.8(10) . . ?
 B14 B12 B6 113.6(14) . . ?
 B14 B12 B7 111.8(15) . . ?
 B14 B12 B11 66.1(11) . . ?
 B14 B12 B13 65.5(12) . . ?
 B7 B13 C28 105.0(11) . . ?
 B7 B13 B12 59.5(5) . . ?
 B8 B13 C28 58.1(10) . . ?
 B8 B13 B7 60.1(6) . . ?
 B8 B13 B12 102.1(12) . . ?
 B8 B13 B14 100.2(18) . . ?
 B12 B13 C28 97.7(17) . . ?
 B14 B13 C28 58.1(10) . . ?
 B14 B13 B7 98.0(16) . . ?
 B14 B13 B12 48.7(18) . . ?
 C27 B14 C28 60.4(6) . . ?
 C27 B14 B11 59.9(6) . . ?
 C27 B14 B13 115.1(17) . . ?
 B11 B14 C28 112.8(10) . . ?
 B12 B14 C27 113.0(14) . . ?
 B12 B14 C28 116.4(19) . . ?
 B12 B14 B11 65.1(10) . . ?
 B12 B14 B13 65.8(12) . . ?
 B13 B14 C28 64.4(16) . . ?
 B13 B14 B11 121(2) . . ?

_platon_squeeze_details            ?
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 0.000 0.000 -0.002 1331 287 ' '
 2 0.333 0.667 0.250 1759 412 ' '
 3 -0.333 0.333 0.750 1757 411 ' '

_platon_squeeze_void_probe_radius  1.20
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  3.313
_oxdiff_exptl_absorpt_empirical_full_min  0.568
