# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu17_sq
_database_code_depnum_ccdc_archive 'CCDC 1868508'
loop_
_audit_author_name
_audit_author_address
'Li Yan-Ling'
;Zhengzhou University
China
;
_audit_update_record             
;
2018-09-19 deposited with the CCDC.	2019-03-01 downloaded from the CCDC.
;
_audit_creation_date             2018-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C34 H93 B60 Cu17 I3 N11 S13)'
_chemical_formula_sum            'C34 H93 B60 Cu17 I3 N11 S13'
_chemical_formula_weight         3182.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Ag'
_chemical_oxdiff_usercomment     st
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   18.8251(4)
_cell_length_b                   18.8251(4)
_cell_length_c                   24.4114(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7492.0(4)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    7592
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.8430
_cell_measurement_theta_min      3.6230
_shelx_estimated_absorpt_T_max   0.489
_shelx_estimated_absorpt_T_min   0.235
_exptl_absorpt_coefficient_mu    9.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3068
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29293
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.912
_diffrn_reflns_theta_min         3.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  42.00   0.50    0.55    --   45.50 -82.00   0.00  146
  2  ω     13.00  53.00   0.50    6.05    --  100.10 -82.00 150.00   80
  3  ω     57.00 139.00   0.50    6.05    --  100.10 -82.00 150.00  164
  4  ω     83.00 144.00   0.50    6.05    --  100.10 -82.00  30.00  122
  5  ω     31.00  57.00   0.50    6.05    --  100.10 -82.00  30.00   52
  6  ω    -20.00  83.00   0.50    0.55    --   45.50 -82.00-150.00  206
  7  ω     88.00 185.00   0.50    6.05    --  100.10  82.00  90.00  194
  8  ω    121.00 189.00   0.50    6.05    --  100.10  82.00-180.00  136
  9  ω     96.00 168.00   0.50    6.05    --  100.10  82.00 -30.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0909618000
_diffrn_orient_matrix_UB_12      0.0323944000
_diffrn_orient_matrix_UB_13      -0.0138321000
_diffrn_orient_matrix_UB_21      0.0143967000
_diffrn_orient_matrix_UB_22      0.0879435000
_diffrn_orient_matrix_UB_23      -0.0029001000
_diffrn_orient_matrix_UB_31      0.0211192000
_diffrn_orient_matrix_UB_32      0.0114120000
_diffrn_orient_matrix_UB_33      0.0615387000
_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                3530
_reflns_number_total             5052
_reflns_odcompleteness_completeness 99.89
_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.070
_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)+(0.0531P)²+2.1315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C10 = C12-C11
 1.5 with sigma of 0.02
 C12-C11 \\sim C10-C9
 with sigma of 0.01
 C8-C7 \\sim C6-C5
 with sigma of 0.01
 C8-C7 \\sim C10-C9 \\sim C12-C11 \\sim C6-C5
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(B13) \\sim Ueq, Uanis(B1AA) \\sim Ueq, Uanis(B18) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(B5AA) \\sim Ueq, Uanis(B17) \\sim Ueq, Uanis(B9AA) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(B11) \\sim Ueq, Uanis(B16) \\sim Ueq, Uanis(B3AA) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B1AA) = Uanis(B13)
4. Others
 Fixed Sof: I1(0.25) I2(0.25) Cu4(0.25) Cu4A(0.25) S2(0.5) S3(0.5) S4(0.5)
 S5(0.5) N3(0.25) N4(0.25) C1(0.5) C2(0.5) C3(0.5) C4(0.5) H6A(0.33333)
 H6B(0.33333) H6C(0.33333) C9(0.25) C10(0.25) H10A(0.25) H10B(0.25) H10C(0.25)
 C11(0.25) C12(0.25) H12A(0.25) H12B(0.25) H12C(0.25) B0AA(0.5) H0AA(0.5)
 B1AA(0.5) H1AA(0.5) B2AA(0.5) H2AA(0.5) B3AA(0.5) H3AA(0.5) B4AA(0.5)
 H4AA(0.5) B5AA(0.5) H5AA(0.5) B6AA(0.5) H6AA(0.5) B7AA(0.5) H7AA(0.5)
 B8AA(0.5) H8AA(0.5) B9AA(0.5) H9AA(0.5) B11(0.5) H11(0.5) B12(0.5) H12(0.5)
 B13(0.5) H13(0.5) B14(0.5) H14(0.5) B15(0.5) H15(0.5) B16(0.5) H16(0.5)
 B17(0.5) H17(0.5) B18(0.5) H18(0.5) B19(0.5) H19(0.5) B20(0.5) H20(0.5)
5.a Riding coordinates:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
5.c Boron cage BH refined with riding coordinates:
 B0AA(H0AA), B1AA(H1AA), B2AA(H2AA), B3AA(H3AA), B4AA(H4AA), B5AA(H5AA),
 B6AA(H6AA), B7AA(H7AA), B8AA(H8AA), B9AA(H9AA), B11(H11), B12(H12), B13(H13),
 B14(H14), B15(H15), B16(H16), B17(H17), B18(H18), B19(H19), B20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
I1 I 0.10481(4) 0.48470(4) 0.750000 0.0836(2) Uani 0.5 2 d S T P A 2
I2 I 0.37978(4) 0.48464(4) 0.750000 0.0822(2) Uani 0.5 2 d S T P A 1
Cu1 Cu 0.28142(4) 0.56295(3) 0.68807(2) 0.0919(2) Uani 1 1 d . . . . .
Cu2 Cu 0.333333 0.666667 0.55476(5) 0.0961(3) Uani 1 3 d S T P . .
Cu3 Cu 0.12798(4) 0.56406(4) 0.65489(3) 0.0909(2) Uani 1 1 d . . . . .
Cu4 Cu 0.1987(5) 0.4193(5) 0.750000 0.110(2) Uani 0.5 2 d S T P A 2
Cu4A Cu 0.2198(5) 0.4177(5) 0.750000 0.1079(19) Uani 0.5 2 d S T P A 1
S1 S 0.333333 0.666667 0.750000 0.0719(5) Uani 1 6 d S T P A .
S2 S 0.22793(13) 0.55596(12) 0.60208(9) 0.0877(5) Uani 0.5 1 d . . . A 2
S3 S 0.32783(12) 0.55575(12) 0.60196(9) 0.0867(5) Uani 0.5 1 d . . . A 1
S4 S 0.30656(12) 0.45637(12) 0.67583(9) 0.0851(5) Uani 0.5 1 d . . . A 2
S5 S 0.14993(12) 0.45651(12) 0.67594(9) 0.0846(5) Uani 0.5 1 d . . . A 1
N1 N 0.333333 0.666667 0.4734(4) 0.109(2) Uani 1 3 d S T P A .
N2 N 0.0177(2) 0.5089(2) 0.61630(15) 0.0963(9) Uani 1 1 d . . . . .
N3 N 0.1323(10) 0.3026(10) 0.750000 0.101(4) Uani 0.5 2 d S T P A 2
N4 N 0.1723(10) 0.3040(11) 0.750000 0.104(4) Uani 0.5 2 d S T P A 1
C1 C 0.2073(8) 0.4579(7) 0.5788(5) 0.093(3) Uani 0.5 1 d . . . A 2
C2 C 0.2486(9) 0.4583(6) 0.5786(5) 0.088(3) Uani 0.5 1 d . . . A 1
C3 C 0.2506(9) 0.4107(7) 0.6143(7) 0.094(4) Uani 0.5 1 d . . . A 2
C4 C 0.1582(9) 0.4085(8) 0.6140(6) 0.091(3) Uani 0.5 1 d . U . A 1
C5 C 0.333333 0.666667 0.4311(4) 0.118(3) Uani 1 3 d DS T P . .
C6 C 0.333333 0.666667 0.3696(4) 0.175(5) Uani 1 3 d DS T P A .
H6A H 0.308990 0.697706 0.356505 0.263 Uiso 0.3333 1 calc GR . . B -1
H6B H 0.302294 0.611284 0.356505 0.263 Uiso 0.3333 1 calc GR . . B -1
H6C H 0.388716 0.691010 0.356505 0.263 Uiso 0.3333 1 calc GR . . B -1
C7 C -0.0394(3) 0.4803(3) 0.59325(18) 0.0914(11) Uani 1 1 d D . . . .
C8 C -0.1188(4) 0.4412(5) 0.5643(3) 0.172(3) Uani 1 1 d D . . . .
H8A H -0.149940 0.384461 0.574743 0.258 Uiso 1 1 calc GR . . . .
H8B H -0.109401 0.445086 0.525523 0.258 Uiso 1 1 calc GR . . . .
H8C H -0.148613 0.468386 0.573932 0.258 Uiso 1 1 calc GR . . . .
C9 C 0.0932(11) 0.2358(8) 0.750000 0.111(4) Uani 0.5 2 d DS T P A 2
C10 C 0.0436(15) 0.1442(8) 0.750000 0.169(8) Uani 0.5 2 d DS TU P A 2
H10A H 0.017177 0.129411 0.714880 0.253 Uiso 0.25 1 d R . . A 2
H10B H 0.003597 0.133991 0.777850 0.253 Uiso 0.25 1 d R . . A 2
H10C H 0.069087 0.111961 0.757280 0.253 Uiso 0.25 1 d R . . A 2
C11 C 0.1455(13) 0.2366(9) 0.750000 0.112(5) Uani 0.5 2 d DS T P A 1
C12 C 0.1090(16) 0.1456(9) 0.750000 0.175(9) Uani 0.5 2 d DS TU P A 1
H12A H 0.084318 0.126738 0.785350 0.262 Uiso 0.25 1 d R . . A 1
H12B H 0.144118 0.123528 0.742000 0.262 Uiso 0.25 1 d R . . A 1
H12C H 0.066828 0.127688 0.722650 0.262 Uiso 0.25 1 d R . . A 1
B0AA B 0.1605(9) 0.4526(8) 0.5554(5) 0.093(3) Uani 0.5 1 d . . . A 1
H0AA H 0.152294 0.506476 0.553665 0.112 Uiso 0.5 1 calc R . . A 1
B1AA B 0.2299(15) 0.4456(19) 0.5056(13) 0.108(4) Uani 0.5 1 d . U . A 1
H1AA H 0.262583 0.489605 0.472461 0.130 Uiso 0.5 1 calc R . . A 1
B2AA B 0.2705(9) 0.3904(12) 0.5488(7) 0.108(4) Uani 0.5 1 d . . . A 1
H2AA H 0.332964 0.401896 0.541200 0.129 Uiso 0.5 1 calc R . . A 1
B3AA B 0.1874(11) 0.2838(12) 0.5406(9) 0.119(5) Uani 0.5 1 d . U . A 2
H3AA H 0.181085 0.225446 0.526364 0.143 Uiso 0.5 1 calc R . . A 2
B4AA B 0.2285(10) 0.3752(8) 0.6160(8) 0.085(4) Uani 0.5 1 d . . . A 1
H4AA H 0.264936 0.379239 0.652308 0.102 Uiso 0.5 1 calc R . . A 1
B5AA B 0.1199(7) 0.3049(7) 0.6119(6) 0.097(3) Uani 0.5 1 d . U . A 1
H5AA H 0.085485 0.261603 0.645010 0.117 Uiso 0.5 1 calc R . . A 1
B6AA B 0.0798(9) 0.3566(9) 0.5728(7) 0.104(4) Uani 0.5 1 d . . . A 1
H6AA H 0.017588 0.345748 0.580592 0.124 Uiso 0.5 1 calc R . . A 1
B7AA B 0.0983(12) 0.2843(12) 0.5414(9) 0.115(5) Uani 0.5 1 d . . . A 1
H7AA H 0.047029 0.225400 0.527261 0.138 Uiso 0.5 1 calc R . . A 1
B8AA B 0.1890(15) 0.3321(13) 0.5041(9) 0.125(6) Uani 0.5 1 d . . . A 1
H8AA H 0.198844 0.304132 0.467474 0.149 Uiso 0.5 1 calc R . . A 1
B9AA B 0.1212(8) 0.3739(9) 0.5056(7) 0.111(4) Uani 0.5 1 d . U . A 1
H9AA H 0.086018 0.373798 0.469622 0.133 Uiso 0.5 1 calc R . . A 1
B11 B 0.1471(11) 0.3745(9) 0.6165(8) 0.093(4) Uani 0.5 1 d . U . A 2
H11 H 0.116048 0.377674 0.653803 0.111 Uiso 0.5 1 calc R . . A 2
B12 B 0.1172(11) 0.3891(10) 0.5496(6) 0.101(3) Uani 0.5 1 d . . . A 2
H12 H 0.066300 0.400679 0.541942 0.122 Uiso 0.5 1 calc R . . A 2
B13 B 0.2104(15) 0.4347(19) 0.5127(13) 0.108(4) Uani 0.5 1 d . U . A 2
H13 H 0.220754 0.477561 0.478920 0.130 Uiso 0.5 1 calc R . . A 2
B14 B 0.2892(9) 0.4529(8) 0.5559(5) 0.095(3) Uani 0.5 1 d . . . A 2
H14 H 0.349998 0.508492 0.553547 0.114 Uiso 0.5 1 calc R . . A 2
B15 B 0.2773(8) 0.3578(9) 0.5722(7) 0.104(4) Uani 0.5 1 d . . . A 2
H15 H 0.329349 0.348017 0.579811 0.125 Uiso 0.5 1 calc R . . A 2
B16 B 0.1848(7) 0.3060(8) 0.6113(6) 0.100(3) Uani 0.5 1 d . U . A 2
H16 H 0.175690 0.262381 0.644237 0.121 Uiso 0.5 1 calc R . . A 2
B17 B 0.1001(13) 0.2886(13) 0.5703(9) 0.115(6) Uani 0.5 1 d . U . A 2
H17 H 0.038698 0.235050 0.576320 0.138 Uiso 0.5 1 calc R . . A 2
B18 B 0.1863(9) 0.2887(9) 0.5700(9) 0.105(4) Uani 0.5 1 d . U . A 1
H18 H 0.193194 0.234535 0.576026 0.125 Uiso 0.5 1 calc R . . A 1
B19 B 0.1423(16) 0.3324(12) 0.5043(9) 0.129(7) Uani 0.5 1 d . . . A 2
H19 H 0.105250 0.306058 0.467146 0.155 Uiso 0.5 1 calc R . . A 2
B20 B 0.2528(11) 0.3733(10) 0.5057(8) 0.113(4) Uani 0.5 1 d . . . A 2
H20 H 0.288464 0.374212 0.469720 0.136 Uiso 0.5 1 calc R . . A 2


_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
I1 Cu3 2.6761(7) . ?
I1 Cu3 2.6760(7) 10_557 ?
I1 Cu4 2.611(7) . ?
I2 Cu3 2.6754(7) 2_665 ?
I2 Cu3 2.6754(7) 11_667 ?
I2 Cu4A 2.620(8) . ?
Cu1 Cu1 2.9288(10) 2_665 ?
Cu1 Cu1 3.0235(12) 10_557 ?
Cu1 Cu1 2.9288(10) 3_565 ?
Cu1 Cu3 3.0108(9) 2_665 ?
Cu1 Cu3 3.0102(9) . ?
Cu1 Cu4 2.795(7) . ?
Cu1 Cu4A 2.816(6) . ?
Cu1 S1 2.2682(5) . ?
Cu1 S2 2.303(2) . ?
Cu1 S3 2.306(2) . ?
Cu1 S4 2.300(2) . ?
Cu1 S5 2.296(2) . ?
Cu2 S2 2.341(2) 2_665 ?
Cu2 S2 2.341(2) 3_565 ?
Cu2 S2 2.341(2) . ?
Cu2 S3 2.341(2) . ?
Cu2 S3 2.341(2) 2_665 ?
Cu2 S3 2.341(2) 3_565 ?
Cu2 N1 1.987(9) . ?
Cu3 S2 2.348(2) . ?
Cu3 S3 2.350(2) 3_565 ?
Cu3 S4 2.316(2) 3_565 ?
Cu3 S5 2.318(2) . ?
Cu3 N2 2.030(4) . ?
Cu4 S4 2.544(6) . ?
Cu4 S4 2.544(6) 10_557 ?
Cu4 N3 1.909(18) . ?
Cu4A S5 2.547(6) 10_557 ?
Cu4A S5 2.547(6) . ?
Cu4A N4 1.862(19) . ?
S2 C1 1.778(12) . ?
S3 C2 1.783(11) . ?
S4 C3 1.790(16) . ?
S5 C4 1.809(15) . ?
N1 C5 1.031(10) . ?
N2 C7 1.088(5) . ?
N3 C9 1.094(18) . ?
N4 C11 1.107(19) . ?
C1 C3 1.71(2) . ?
C1 B11 1.68(2) . ?
C1 B12 1.693(18) . ?
C1 B13 1.68(3) . ?
C1 B14 1.687(17) . ?
C2 C4 1.709(19) . ?
C2 B0AA 1.705(17) . ?
C2 B1AA 1.81(3) . ?
C2 B2AA 1.691(18) . ?
C2 B4AA 1.682(19) . ?
C3 B11 1.71(2) . ?
C3 B14 1.62(2) . ?
C3 B15 1.67(2) . ?
C3 B16 1.726(16) . ?
C4 B0AA 1.64(2) . ?
C4 B4AA 1.73(2) . ?
C4 B5AA 1.708(16) . ?
C4 B6AA 1.64(2) . ?
C5 C6 1.502(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.473(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.495(9) . ?
C10 H10A 0.9601 10_557 ?
C10 H10A 0.9601 . ?
C10 H10B 0.9603 10_557 ?
C10 H10B 0.9604 . ?
C10 H10C 0.9591 10_557 ?
C10 H10C 0.9591 . ?
C10 H12A 1.30(2) 10_557 ?
C10 H12C 0.93(2) 10_557 ?
C11 C12 1.494(9) . ?
C12 H12A 0.9600 . ?
C12 H12A 0.9600 10_557 ?
C12 H12B 0.9602 . ?
C12 H12B 0.9602 10_557 ?
C12 H12C 0.9603 10_557 ?
C12 H12C 0.9603 . ?
B0AA H0AA 1.1000 . ?
B0AA B1AA 1.84(3) . ?
B0AA B6AA 1.735(18) . ?
B0AA B9AA 1.767(19) . ?
B1AA H1AA 1.1000 . ?
B1AA B2AA 1.89(4) . ?
B1AA B8AA 1.87(4) . ?
B1AA B9AA 1.80(3) . ?
B2AA H2AA 1.1000 . ?
B2AA B4AA 1.78(3) . ?
B2AA B8AA 1.75(2) . ?
B2AA B18 1.85(2) . ?
B3AA H3AA 1.1000 . ?
B3AA B15 1.74(2) . ?
B3AA B16 1.78(2) . ?
B3AA B17 1.84(3) . ?
B3AA B19 1.77(3) . ?
B3AA B20 1.73(3) . ?
B4AA H4AA 1.1000 . ?
B4AA B5AA 1.798(19) . ?
B4AA B18 1.80(2) . ?
B5AA H5AA 1.1000 . ?
B5AA B6AA 1.78(2) . ?
B5AA B7AA 1.77(2) . ?
B5AA B18 1.76(2) . ?
B6AA H6AA 1.1000 . ?
B6AA B7AA 1.74(2) . ?
B6AA B9AA 1.77(2) . ?
B7AA H7AA 1.1000 . ?
B7AA B8AA 1.74(3) . ?
B7AA B9AA 1.75(3) . ?
B7AA B18 1.76(3) . ?
B8AA H8AA 1.1000 . ?
B8AA B9AA 1.80(3) . ?
B8AA B18 1.79(3) . ?
B9AA H9AA 1.1000 . ?
B11 H11 1.1000 . ?
B11 B12 1.79(2) . ?
B11 B16 1.76(2) . ?
B11 B17 1.80(3) . ?
B12 H12 1.1000 . ?
B12 B13 1.77(3) . ?
B12 B17 1.82(3) . ?
B12 B19 1.76(3) . ?
B13 H13 1.1000 . ?
B13 B14 1.71(3) . ?
B13 B19 1.71(3) . ?
B13 B20 1.71(4) . ?
B14 H14 1.1000 . ?
B14 B15 1.736(18) . ?
B14 B20 1.79(2) . ?
B15 H15 1.1000 . ?
B15 B16 1.79(2) . ?
B15 B20 1.75(2) . ?
B16 H16 1.1000 . ?
B16 B17 1.77(2) . ?
B17 H17 1.1000 . ?
B17 B19 1.80(3) . ?
B18 H18 1.1000 . ?
B19 H19 1.1000 . ?
B19 B20 1.82(3) . ?
B20 H20 1.1000 . ?

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
Cu3 I1 Cu3 120.37(4) 10_557 . ?
Cu4 I1 Cu3 107.67(8) . . ?
Cu3 I2 Cu3 120.41(4) 11_667 2_665 ?
Cu4A I2 Cu3 107.87(7) . 2_665 ?
Cu4A I2 Cu3 107.87(7) . 11_667 ?
Cu1 Cu1 Cu1 89.999(1) 2_665 10_557 ?
Cu1 Cu1 Cu1 60.0 2_665 3_565 ?
Cu1 Cu1 Cu1 89.998(1) 3_565 10_557 ?
Cu1 Cu1 Cu3 118.46(3) 3_565 2_665 ?
Cu1 Cu1 Cu3 118.48(3) 2_665 . ?
Cu1 Cu1 Cu3 60.90(3) 3_565 . ?
Cu1 Cu1 Cu3 60.88(3) 2_665 2_665 ?
Cu3 Cu1 Cu1 105.608(17) 2_665 10_557 ?
Cu3 Cu1 Cu1 105.611(17) . 10_557 ?
Cu3 Cu1 Cu3 148.77(3) . 2_665 ?
Cu4 Cu1 Cu1 139.66(13) . 2_665 ?
Cu4 Cu1 Cu3 94.58(15) . . ?
Cu4A Cu1 Cu1 139.89(12) . 3_565 ?
Cu4A Cu1 Cu1 57.54(8) . 10_557 ?
Cu4A Cu1 Cu1 133.71(13) . 2_665 ?
Cu4A Cu1 Cu3 94.49(15) . 2_665 ?
Cu4A Cu1 Cu3 102.71(15) . . ?
S1 Cu1 Cu1 49.786(12) . 3_565 ?
S1 Cu1 Cu1 49.787(12) . 2_665 ?
S1 Cu1 Cu1 48.202(16) . 10_557 ?
S1 Cu1 Cu3 100.10(2) . . ?
S1 Cu1 Cu3 100.08(2) . 2_665 ?
S1 Cu1 Cu4 105.32(9) . . ?
S1 Cu1 Cu4A 105.59(8) . . ?
S1 Cu1 S2 130.12(6) . . ?
S1 Cu1 S3 130.18(6) . . ?
S1 Cu1 S4 130.52(6) . . ?
S1 Cu1 S5 130.53(6) . . ?
S2 Cu1 Cu1 104.32(5) . 2_665 ?
S2 Cu1 Cu3 50.32(5) . . ?
S2 Cu1 Cu4 114.93(13) . . ?
S3 Cu1 Cu1 155.71(5) . 10_557 ?
S3 Cu1 Cu1 104.36(5) . 3_565 ?
S3 Cu1 Cu1 80.78(5) . 2_665 ?
S3 Cu1 Cu3 50.35(5) . 2_665 ?
S3 Cu1 Cu3 98.52(6) . . ?
S3 Cu1 Cu4A 114.62(11) . . ?
S4 Cu1 Cu1 109.44(6) . 2_665 ?
S4 Cu1 Cu3 126.01(6) . . ?
S4 Cu1 Cu4 58.96(14) . . ?
S4 Cu1 S2 96.11(7) . . ?
S5 Cu1 Cu1 167.33(6) . 2_665 ?
S5 Cu1 Cu1 109.53(6) . 3_565 ?
S5 Cu1 Cu1 97.41(5) . 10_557 ?
S5 Cu1 Cu3 49.59(5) . . ?
S5 Cu1 Cu3 125.97(5) . 2_665 ?
S5 Cu1 Cu4A 58.73(14) . . ?
S5 Cu1 S3 96.08(7) . . ?
S2 Cu2 S2 97.74(7) 3_565 2_665 ?
S2 Cu2 S2 97.74(7) . 2_665 ?
S2 Cu2 S2 97.74(7) 3_565 . ?
S2 Cu2 S3 120.76(9) . 2_665 ?
S2 Cu2 S3 55.71(7) . 3_565 ?
S2 Cu2 S3 47.41(7) 3_565 3_565 ?
S2 Cu2 S3 55.71(7) 3_565 2_665 ?
S2 Cu2 S3 120.76(9) 2_665 3_565 ?
S2 Cu2 S3 47.41(7) 2_665 2_665 ?
S3 Cu2 S3 97.86(7) 3_565 . ?
S3 Cu2 S3 97.85(7) 2_665 . ?
S3 Cu2 S3 97.86(7) 3_565 2_665 ?
N1 Cu2 S2 119.57(6) . 2_665 ?
N1 Cu2 S2 119.57(6) . . ?
N1 Cu2 S2 119.57(6) . 3_565 ?
N1 Cu2 S3 119.48(6) . 2_665 ?
N1 Cu2 S3 119.48(6) . . ?
N1 Cu2 S3 119.48(6) . 3_565 ?
I1 Cu3 Cu1 69.62(2) . . ?
I2 Cu3 Cu1 96.63(2) 3_565 . ?
I2 Cu3 Cu1 69.63(2) 3_565 3_565 ?
Cu1 Cu3 Cu1 58.21(2) . 3_565 ?
S2 Cu3 I1 110.63(6) . . ?
S2 Cu3 Cu1 49.03(5) . . ?
S2 Cu3 S3 55.51(7) . 3_565 ?
S3 Cu3 I2 110.66(6) 3_565 3_565 ?
S3 Cu3 Cu1 78.37(5) 3_565 . ?
S3 Cu3 Cu1 49.08(5) 3_565 3_565 ?
S4 Cu3 I1 106.82(6) 3_565 . ?
S4 Cu3 Cu1 106.36(5) 3_565 . ?
S4 Cu3 S2 117.58(8) 3_565 . ?
S4 Cu3 S3 64.29(7) 3_565 3_565 ?
S5 Cu3 I2 106.74(6) . 3_565 ?
S5 Cu3 Cu1 106.26(5) . 3_565 ?
S5 Cu3 Cu1 48.95(5) . . ?
S5 Cu3 S3 117.60(7) . 3_565 ?
N2 Cu3 I1 106.11(11) . . ?
N2 Cu3 I2 106.13(11) . 3_565 ?
N2 Cu3 Cu1 149.47(11) . 3_565 ?
N2 Cu3 Cu1 149.44(11) . . ?
N2 Cu3 S2 111.11(12) . . ?
N2 Cu3 S3 111.05(12) . 3_565 ?
N2 Cu3 S4 103.80(12) . 3_565 ?
N2 Cu3 S5 103.87(12) . . ?
I1 Cu4 Cu1 74.02(18) . . ?
Cu1 Cu4 Cu1 65.48(19) 10_557 . ?
S4 Cu4 I1 120.4(2) . . ?
S4 Cu4 I1 120.4(2) 10_557 . ?
S4 Cu4 Cu1 50.76(12) . . ?
S4 Cu4 Cu1 97.9(3) 10_557 . ?
N3 Cu4 I1 109.6(6) . . ?
N3 Cu4 Cu1 147.26(9) . . ?
N3 Cu4 S4 106.8(4) . . ?
I2 Cu4A Cu1 73.55(18) . 10_557 ?
I2 Cu4A Cu1 73.55(18) . . ?
Cu1 Cu4A Cu1 64.93(16) 10_557 . ?
S5 Cu4A I2 119.8(2) . . ?
S5 Cu4A I2 119.8(2) 10_557 . ?
S5 Cu4A Cu1 50.37(11) . . ?
S5 Cu4A Cu1 97.1(2) 10_557 . ?
S5 Cu4A Cu1 97.1(2) . 10_557 ?
S5 Cu4A Cu1 50.37(11) 10_557 10_557 ?
S5 Cu4A S5 90.4(3) 10_557 . ?
N4 Cu4A I2 109.2(6) . . ?
N4 Cu4A Cu1 147.53(8) . 10_557 ?
N4 Cu4A Cu1 147.53(8) . . ?
N4 Cu4A S5 108.0(4) . 10_557 ?
N4 Cu4A S5 108.0(4) . . ?
Cu1 S1 Cu1 83.59(3) 11_667 2_665 ?
Cu1 S1 Cu1 80.43(2) 3_565 . ?
Cu1 S1 Cu1 80.43(2) 3_565 2_665 ?
Cu1 S1 Cu1 136.229(11) 3_565 10_557 ?
Cu1 S1 Cu1 136.229(11) 12_567 2_665 ?
Cu1 S1 Cu1 80.42(2) 2_665 . ?
Cu1 S1 Cu1 136.229(11) 3_565 11_667 ?
Cu1 S1 Cu1 83.59(3) 12_567 3_565 ?
Cu1 S1 Cu1 136.228(11) 11_667 . ?
Cu1 S1 Cu1 80.43(2) 12_567 11_667 ?
Cu1 S1 Cu1 83.59(3) 10_557 . ?
Cu1 S1 Cu1 80.43(2) 11_667 10_557 ?
Cu1 S1 Cu1 136.229(11) 2_665 10_557 ?
Cu1 S1 Cu1 136.230(11) 12_567 . ?
Cu1 S1 Cu1 80.43(2) 12_567 10_557 ?
Cu1 S2 Cu2 104.31(9) . . ?
Cu1 S2 Cu3 80.65(7) . . ?
Cu2 S2 Cu3 124.28(9) . . ?
C1 S2 Cu1 102.3(4) . . ?
C1 S2 Cu2 114.5(5) . . ?
C1 S2 Cu3 118.4(5) . . ?
Cu1 S3 Cu2 104.21(8) . . ?
Cu1 S3 Cu3 80.57(7) . 2_665 ?
Cu2 S3 Cu3 124.16(9) . 2_665 ?
C2 S3 Cu1 101.8(4) . . ?
C2 S3 Cu2 113.7(5) . . ?
C2 S3 Cu3 119.6(5) . 2_665 ?
Cu1 S4 Cu3 81.44(7) . 2_665 ?
Cu1 S4 Cu4 70.29(18) . . ?
Cu3 S4 Cu4 138.02(19) 2_665 . ?
C3 S4 Cu1 101.5(5) . . ?
C3 S4 Cu4 105.6(5) . . ?
Cu1 S5 Cu3 81.46(7) . . ?
Cu1 S5 Cu4A 70.90(18) . . ?
Cu3 S5 Cu4A 138.65(17) . . ?
C4 S5 Cu1 102.7(5) . . ?
C4 S5 Cu3 110.4(5) . . ?
C4 S5 Cu4A 105.4(5) . . ?
C5 N1 Cu2 180.0 . . ?
C7 N2 Cu3 176.5(4) . . ?
C9 N3 Cu4 179(2) . . ?
C11 N4 Cu4A 178.7(19) . . ?
C3 C1 S2 117.7(8) . . ?
B11 C1 S2 119.5(10) . . ?
B11 C1 C3 60.7(9) . . ?
B11 C1 B12 64.3(9) . . ?
B11 C1 B13 112.2(14) . . ?
B11 C1 B14 109.7(10) . . ?
B12 C1 S2 123.0(10) . . ?
B12 C1 C3 111.7(9) . . ?
B13 C1 S2 123.9(14) . . ?
B13 C1 C3 105.2(15) . . ?
B13 C1 B12 63.1(11) . . ?
B13 C1 B14 61.0(11) . . ?
B14 C1 S2 115.6(9) . . ?
B14 C1 C3 56.8(8) . . ?
B14 C1 B12 114.3(9) . . ?
S3 C2 B1AA 117.2(11) . . ?
C4 C2 S3 119.6(8) . . ?
C4 C2 B1AA 110.5(12) . . ?
B0AA C2 S3 117.2(9) . . ?
B0AA C2 C4 57.5(8) . . ?
B0AA C2 B1AA 62.9(11) . . ?
B2AA C2 S3 121.3(11) . . ?
B2AA C2 C4 110.8(9) . . ?
B2AA C2 B0AA 114.0(9) . . ?
B2AA C2 B1AA 65.2(13) . . ?
B4AA C2 S3 117.8(9) . . ?
B4AA C2 C4 61.2(8) . . ?
B4AA C2 B0AA 111.3(10) . . ?
B4AA C2 B1AA 118.2(13) . . ?
B4AA C2 B2AA 63.7(9) . . ?
C1 C3 S4 119.6(8) . . ?
C1 C3 B11 58.7(9) . . ?
C1 C3 B16 108.4(10) . . ?
B11 C3 S4 116.3(11) . . ?
B11 C3 B16 61.5(8) . . ?
B14 C3 S4 119.5(9) . . ?
B14 C3 C1 60.8(8) . . ?
B14 C3 B11 111.5(12) . . ?
B14 C3 B15 63.7(10) . . ?
B14 C3 B16 114.5(11) . . ?
B15 C3 S4 121.4(11) . . ?
B15 C3 C1 111.2(12) . . ?
B15 C3 B11 113.8(11) . . ?
B15 C3 B16 63.5(8) . . ?
B16 C3 S4 119.8(10) . . ?
C2 C4 S5 117.3(9) . . ?
C2 C4 B4AA 58.6(8) . . ?
B0AA C4 S5 117.5(9) . . ?
B0AA C4 C2 61.1(8) . . ?
B0AA C4 B4AA 112.2(12) . . ?
B0AA C4 B5AA 116.2(11) . . ?
B0AA C4 B6AA 63.7(9) . . ?
B4AA C4 S5 115.5(10) . . ?
B5AA C4 S5 120.2(10) . . ?
B5AA C4 C2 110.3(9) . . ?
B5AA C4 B4AA 63.2(8) . . ?
B6AA C4 S5 122.2(10) . . ?
B6AA C4 C2 111.7(12) . . ?
B6AA C4 B4AA 115.2(11) . . ?
B6AA C4 B5AA 64.1(9) . . ?
N1 C5 C6 180.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 177.4(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 177(3) . . ?
C9 C10 H10A 105.6 . . ?
C9 C10 H10B 101.9 . . ?
C9 C10 H10C 120.5 . . ?
C9 C10 H12C 104.9(18) . 10_557 ?
H10A C10 H10B 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10A C10 H12C 143.6 . 10_557 ?
H10A C10 H12C 61.7 10_557 10_557 ?
H10B C10 H10C 109.4 . . ?
H10B C10 H12C 83.0 . 10_557 ?
H10B C10 H12C 153.2 10_557 10_557 ?
H10C C10 H12C 57.1 10_557 10_557 ?
H10C C10 H12C 36.0 . 10_557 ?
H12A C10 H12C 87.6 10_557 10_557 ?
N4 C11 C12 180(3) . . ?
H10C C12 H12C 63.1 10_557 10_557 ?
C11 C12 H10C 133(3) . 10_557 ?
C11 C12 H12A 106.5 . . ?
C11 C12 H12A 106.5(5) . 10_557 ?
C11 C12 H12B 118.4 . . ?
C11 C12 H12B 118.4(13) . 10_557 ?
C11 C12 H12C 103.2(10) . 10_557 ?
C11 C12 H12C 103.2 . . ?
H12A C12 H10C 78.3 . 10_557 ?
H12A C12 H12A 128.0 . 10_557 ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12B 88.2 . 10_557 ?
H12A C12 H12B 109.5 10_557 10_557 ?
H12A C12 H12C 109.4 . . ?
H12A C12 H12C 23.5 . 10_557 ?
H12A C12 H12C 109.4 10_557 10_557 ?
H12B C12 H10C 102.2 . 10_557 ?
H12B C12 H12A 88.2 . 10_557 ?
H12B C12 H12B 23.5 . 10_557 ?
H12B C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 10_557 10_557 ?
H12B C12 H12C 128.1 . 10_557 ?
H12C C12 H10C 37.4 . 10_557 ?
H12C C12 H12A 23.5 . 10_557 ?
H12C C12 H12B 128.1 . 10_557 ?
H12C C12 H12C 88.1 . 10_557 ?
C2 B0AA H0AA 122.4 . . ?
C2 B0AA B1AA 61.3(11) . . ?
C2 B0AA B6AA 107.5(10) . . ?
C2 B0AA B9AA 105.5(9) . . ?
C4 B0AA C2 61.4(8) . . ?
C4 B0AA H0AA 121.2 . . ?
C4 B0AA B1AA 112.3(14) . . ?
C4 B0AA B6AA 58.1(8) . . ?
C4 B0AA B9AA 106.3(10) . . ?
B1AA B0AA H0AA 118.3 . . ?
B6AA B0AA H0AA 121.1 . . ?
B6AA B0AA B1AA 111.8(12) . . ?
B6AA B0AA B9AA 60.9(8) . . ?
B9AA B0AA H0AA 123.6 . . ?
B9AA B0AA B1AA 60.0(10) . . ?
C2 B1AA B0AA 55.7(10) . . ?
C2 B1AA H1AA 128.8 . . ?
C2 B1AA B2AA 54.3(11) . . ?
C2 B1AA B8AA 96.4(17) . . ?
B0AA B1AA H1AA 125.6 . . ?
B0AA B1AA B2AA 99.7(16) . . ?
B0AA B1AA B8AA 101.1(15) . . ?
B2AA B1AA H1AA 126.7 . . ?
B8AA B1AA H1AA 126.9 . . ?
B8AA B1AA B2AA 55.5(13) . . ?
B9AA B1AA C2 99.9(15) . . ?
B9AA B1AA B0AA 58.1(11) . . ?
B9AA B1AA H1AA 124.2 . . ?
B9AA B1AA B2AA 102.0(17) . . ?
B9AA B1AA B8AA 58.7(12) . . ?
C2 B2AA B1AA 60.4(12) . . ?
C2 B2AA H2AA 124.4 . . ?
C2 B2AA B4AA 57.9(8) . . ?
C2 B2AA B8AA 105.9(11) . . ?
C2 B2AA B18 104.8(10) . . ?
B1AA B2AA H2AA 118.9 . . ?
B4AA B2AA B1AA 109.5(13) . . ?
B4AA B2AA H2AA 122.2 . . ?
B4AA B2AA B18 59.6(9) . . ?
B8AA B2AA B1AA 61.8(13) . . ?
B8AA B2AA H2AA 122.2 . . ?
B8AA B2AA B4AA 107.1(12) . . ?
B8AA B2AA B18 59.7(11) . . ?
B18 B2AA B1AA 110.6(13) . . ?
B18 B2AA H2AA 122.0 . . ?
B15 B3AA H3AA 121.0 . . ?
B15 B3AA B16 60.9(9) . . ?
B15 B3AA B17 108.6(13) . . ?
B15 B3AA B19 109.5(14) . . ?
B16 B3AA H3AA 122.5 . . ?
B16 B3AA B17 58.4(10) . . ?
B17 B3AA H3AA 121.4 . . ?
B19 B3AA H3AA 121.3 . . ?
B19 B3AA B16 106.7(15) . . ?
B19 B3AA B17 60.0(12) . . ?
B20 B3AA H3AA 119.0 . . ?
B20 B3AA B15 60.5(9) . . ?
B20 B3AA B16 109.7(13) . . ?
B20 B3AA B17 111.3(14) . . ?
B20 B3AA B19 62.7(12) . . ?
C2 B4AA C4 60.2(9) . . ?
C2 B4AA B2AA 58.4(9) . . ?
C2 B4AA H4AA 122.0 . . ?
C2 B4AA B5AA 107.3(12) . . ?
C2 B4AA B18 107.2(13) . . ?
C4 B4AA B2AA 106.0(14) . . ?
C4 B4AA H4AA 124.3 . . ?
C4 B4AA B5AA 57.9(8) . . ?
C4 B4AA B18 103.8(11) . . ?
B2AA B4AA H4AA 121.3 . . ?
B2AA B4AA B5AA 108.5(12) . . ?
B2AA B4AA B18 62.1(10) . . ?
B5AA B4AA H4AA 122.3 . . ?
B5AA B4AA B18 58.4(7) . . ?
B18 B4AA H4AA 122.9 . . ?
C4 B5AA B4AA 58.9(8) . . ?
C4 B5AA H5AA 125.5 . . ?
C4 B5AA B6AA 56.2(8) . . ?
C4 B5AA B7AA 101.5(11) . . ?
C4 B5AA B18 106.6(10) . . ?
B4AA B5AA H5AA 122.5 . . ?
B6AA B5AA B4AA 105.4(10) . . ?
B6AA B5AA H5AA 123.1 . . ?
B7AA B5AA B4AA 105.5(11) . . ?
B7AA B5AA H5AA 124.5 . . ?
B7AA B5AA B6AA 58.8(10) . . ?
B18 B5AA B4AA 61.0(9) . . ?
B18 B5AA H5AA 120.4 . . ?
B18 B5AA B6AA 108.4(11) . . ?
B18 B5AA B7AA 60.0(11) . . ?
C4 B6AA B0AA 58.1(8) . . ?
C4 B6AA B5AA 59.7(8) . . ?
C4 B6AA H6AA 124.1 . . ?
C4 B6AA B7AA 105.2(12) . . ?
C4 B6AA B9AA 105.9(11) . . ?
B0AA B6AA B5AA 108.1(10) . . ?
B0AA B6AA H6AA 122.1 . . ?
B0AA B6AA B7AA 107.1(11) . . ?
B0AA B6AA B9AA 60.4(9) . . ?
B5AA B6AA H6AA 120.7 . . ?
B7AA B6AA B5AA 60.2(10) . . ?
B7AA B6AA H6AA 122.8 . . ?
B7AA B6AA B9AA 59.7(9) . . ?
B9AA B6AA B5AA 109.2(10) . . ?
B9AA B6AA H6AA 121.5 . . ?
B5AA B7AA H7AA 121.1 . . ?
B6AA B7AA B5AA 60.9(10) . . ?
B6AA B7AA H7AA 120.5 . . ?
B6AA B7AA B9AA 61.1(10) . . ?
B6AA B7AA B18 109.9(14) . . ?
B8AA B7AA B5AA 109.7(15) . . ?
B8AA B7AA B6AA 110.8(13) . . ?
B8AA B7AA H7AA 119.8 . . ?
B8AA B7AA B9AA 62.3(12) . . ?
B8AA B7AA B18 61.7(12) . . ?
B9AA B7AA B5AA 110.8(12) . . ?
B9AA B7AA H7AA 118.9 . . ?
B9AA B7AA B18 112.3(12) . . ?
B18 B7AA B5AA 59.7(11) . . ?
B18 B7AA H7AA 120.1 . . ?
B1AA B8AA H8AA 119.4 . . ?
B2AA B8AA B1AA 62.7(13) . . ?
B2AA B8AA H8AA 120.2 . . ?
B2AA B8AA B9AA 107.7(11) . . ?
B2AA B8AA B18 62.8(11) . . ?
B7AA B8AA B1AA 108.5(15) . . ?
B7AA B8AA B2AA 108.9(14) . . ?
B7AA B8AA H8AA 122.4 . . ?
B7AA B8AA B9AA 59.3(13) . . ?
B7AA B8AA B18 59.8(12) . . ?
B9AA B8AA B1AA 58.6(11) . . ?
B9AA B8AA H8AA 123.4 . . ?
B18 B8AA B1AA 113.8(14) . . ?
B18 B8AA H8AA 118.9 . . ?
B18 B8AA B9AA 108.4(13) . . ?
B0AA B9AA B1AA 61.9(12) . . ?
B0AA B9AA B6AA 58.7(8) . . ?
B0AA B9AA B8AA 106.8(11) . . ?
B0AA B9AA H9AA 123.4 . . ?
B1AA B9AA B8AA 62.7(14) . . ?
B1AA B9AA H9AA 117.3 . . ?
B6AA B9AA B1AA 111.6(13) . . ?
B6AA B9AA B8AA 106.3(12) . . ?
B6AA B9AA H9AA 121.9 . . ?
B7AA B9AA B0AA 105.2(12) . . ?
B7AA B9AA B1AA 111.2(15) . . ?
B7AA B9AA B6AA 59.2(9) . . ?
B7AA B9AA B8AA 58.5(11) . . ?
B7AA B9AA H9AA 122.6 . . ?
B8AA B9AA H9AA 122.7 . . ?
C1 B11 C3 60.6(9) . . ?
C1 B11 H11 122.1 . . ?
C1 B11 B12 58.3(9) . . ?
C1 B11 B16 108.4(12) . . ?
C1 B11 B17 107.2(13) . . ?
C3 B11 H11 122.4 . . ?
C3 B11 B12 107.0(13) . . ?
C3 B11 B16 59.6(8) . . ?
C3 B11 B17 106.7(13) . . ?
B12 B11 H11 121.9 . . ?
B12 B11 B17 61.0(10) . . ?
B16 B11 H11 121.3 . . ?
B16 B11 B12 108.6(12) . . ?
B16 B11 B17 59.6(10) . . ?
B17 B11 H11 122.1 . . ?
C1 B12 B11 57.5(8) . . ?
C1 B12 H12 124.0 . . ?
C1 B12 B13 58.1(12) . . ?
C1 B12 B17 105.5(11) . . ?
C1 B12 B19 105.0(11) . . ?
B11 B12 H12 123.9 . . ?
B11 B12 B17 59.7(10) . . ?
B13 B12 B11 103.2(14) . . ?
B13 B12 H12 124.6 . . ?
B13 B12 B17 105.2(15) . . ?
B17 B12 H12 122.2 . . ?
B19 B12 B11 106.2(11) . . ?
B19 B12 H12 122.6 . . ?
B19 B12 B13 58.1(14) . . ?
B19 B12 B17 60.4(10) . . ?
C1 B13 B12 58.7(11) . . ?
C1 B13 H13 123.1 . . ?
C1 B13 B14 59.6(12) . . ?
C1 B13 B19 107.7(19) . . ?
C1 B13 B20 111(2) . . ?
B12 B13 H13 120.5 . . ?
B14 B13 B12 109.5(18) . . ?
B14 B13 H13 119.8 . . ?
B14 B13 B19 113(2) . . ?
B14 B13 B20 63.0(14) . . ?
B19 B13 B12 60.7(14) . . ?
B19 B13 H13 119.6 . . ?
B19 B13 B20 64.3(15) . . ?
B20 B13 B12 114(2) . . ?
B20 B13 H13 116.7 . . ?
C1 B14 B13 59.3(12) . . ?
C1 B14 H14 120.7 . . ?
C1 B14 B15 109.3(10) . . ?
C1 B14 B20 107.3(9) . . ?
C3 B14 C1 62.4(9) . . ?
C3 B14 B13 108.3(14) . . ?
C3 B14 H14 120.8 . . ?
C3 B14 B15 59.7(8) . . ?
C3 B14 B20 107.6(10) . . ?
B13 B14 H14 123.0 . . ?
B13 B14 B15 106.4(14) . . ?
B13 B14 B20 58.5(12) . . ?
B15 B14 H14 121.9 . . ?
B15 B14 B20 59.6(8) . . ?
B20 B14 H14 122.8 . . ?
C3 B15 B3AA 106.7(11) . . ?
C3 B15 B14 56.6(8) . . ?
C3 B15 H15 123.7 . . ?
C3 B15 B16 59.7(8) . . ?
C3 B15 B20 106.7(12) . . ?
B3AA B15 H15 122.0 . . ?
B3AA B15 B16 60.6(8) . . ?
B3AA B15 B20 59.4(9) . . ?
B14 B15 B3AA 107.2(12) . . ?
B14 B15 H15 123.1 . . ?
B14 B15 B16 105.8(10) . . ?
B14 B15 B20 61.7(9) . . ?
B16 B15 H15 121.7 . . ?
B20 B15 H15 121.0 . . ?
B20 B15 B16 108.7(10) . . ?
C3 B16 B3AA 102.7(12) . . ?
C3 B16 B11 58.9(9) . . ?
C3 B16 B15 56.8(8) . . ?
C3 B16 H16 125.2 . . ?
C3 B16 B17 107.5(11) . . ?
B3AA B16 B15 58.5(8) . . ?
B3AA B16 H16 123.0 . . ?
B11 B16 B3AA 108.1(12) . . ?
B11 B16 B15 106.2(10) . . ?
B11 B16 H16 121.7 . . ?
B11 B16 B17 61.4(10) . . ?
B15 B16 H16 122.9 . . ?
B17 B16 B3AA 62.4(11) . . ?
B17 B16 B15 109.9(12) . . ?
B17 B16 H16 119.1 . . ?
B3AA B17 H17 124.3 . . ?
B11 B17 B3AA 104.0(13) . . ?
B11 B17 B12 59.3(10) . . ?
B11 B17 H17 123.9 . . ?
B11 B17 B19 104.1(13) . . ?
B12 B17 B3AA 104.1(14) . . ?
B12 B17 H17 123.1 . . ?
B16 B17 B3AA 59.2(9) . . ?
B16 B17 B11 59.0(10) . . ?
B16 B17 B12 106.8(12) . . ?
B16 B17 H17 122.1 . . ?
B16 B17 B19 105.7(13) . . ?
B19 B17 B3AA 58.0(11) . . ?
B19 B17 B12 58.0(11) . . ?
B19 B17 H17 124.1 . . ?
B2AA B18 H18 124.1 . . ?
B4AA B18 B2AA 58.3(9) . . ?
B4AA B18 H18 123.4 . . ?
B5AA B18 B2AA 107.4(10) . . ?
B5AA B18 B4AA 60.7(9) . . ?
B5AA B18 B7AA 60.3(8) . . ?
B5AA B18 B8AA 107.7(11) . . ?
B5AA B18 H18 120.5 . . ?
B7AA B18 B2AA 103.7(12) . . ?
B7AA B18 B4AA 105.6(12) . . ?
B7AA B18 B8AA 58.5(11) . . ?
B7AA B18 H18 123.7 . . ?
B8AA B18 B2AA 57.5(9) . . ?
B8AA B18 B4AA 104.3(11) . . ?
B8AA B18 H18 123.6 . . ?
B3AA B19 B17 62.0(12) . . ?
B3AA B19 H19 122.8 . . ?
B3AA B19 B20 57.8(12) . . ?
B12 B19 B3AA 110.1(14) . . ?
B12 B19 B17 61.7(12) . . ?
B12 B19 H19 119.3 . . ?
B12 B19 B20 109.2(11) . . ?
B13 B19 B3AA 103.9(16) . . ?
B13 B19 B12 61.2(13) . . ?
B13 B19 B17 108.6(16) . . ?
B13 B19 H19 123.7 . . ?
B13 B19 B20 57.9(13) . . ?
B17 B19 H19 119.7 . . ?
B17 B19 B20 109.0(14) . . ?
B20 B19 H19 122.6 . . ?
B3AA B20 B14 105.5(12) . . ?
B3AA B20 B15 60.1(9) . . ?
B3AA B20 B19 59.5(11) . . ?
B3AA B20 H20 122.6 . . ?
B13 B20 B3AA 105.3(14) . . ?
B13 B20 B14 58.5(11) . . ?
B13 B20 B15 105.7(15) . . ?
B13 B20 B19 57.8(12) . . ?
B13 B20 H20 123.8 . . ?
B14 B20 B19 104.2(11) . . ?
B14 B20 H20 124.0 . . ?
B15 B20 B14 58.7(8) . . ?
B15 B20 B19 106.7(13) . . ?
B15 B20 H20 122.2 . . ?
B19 B20 H20 123.4 . . ?

_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 -0.008 -0.006 0.000 2527 654 'around 30 MeCN+THF'

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.524
_oxdiff_exptl_absorpt_empirical_full_min 0.554
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ag17_sq
_database_code_depnum_ccdc_archive 'CCDC 1868509'
loop_
_audit_author_name
_audit_author_address
'Li Yan-Ling'
;Zhengzhou University
China
;
_audit_update_record             
;
2018-09-19 deposited with the CCDC.	2019-03-01 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_ag17_sq             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.035 Ang.  
RESPONSE: The low bond precision on C-C bonds was caused by the bad
disorder of the acetonitrile molecules.
;
# end Validation Reply Form

_audit_creation_date             2018-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C34 H93 Ag17 B60 I3 N11 S13)'
_chemical_formula_sum            'C34 H93 Ag17 B60 I3 N11 S13'
_chemical_formula_weight         3935.98
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H O'
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   19.5485(4)
_cell_length_b                   19.5485(4)
_cell_length_c                   24.1925(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8006.4(4)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    8872
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8550
_cell_measurement_theta_min      3.6320
_shelx_estimated_absorpt_T_max   0.211
_shelx_estimated_absorpt_T_min   0.056
_exptl_absorpt_coefficient_mu    22.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24538
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26402
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.219
_diffrn_reflns_theta_min         3.186
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  20.00   0.50    0.50    --    0.00  57.00 -30.00   50
  2  ω    -15.00  89.00   0.50    0.50    --    0.00  38.00 120.00  208
  3  ω      8.00 124.00   0.50    5.00    --   97.60 -82.00 -90.00  232
  4  ω     34.00 115.00   0.50    5.00    --   97.60 -61.00 -30.00  162
  5  ω      9.00  99.00   0.50    5.00    --   97.60 -61.00 -90.00  180
  6  ω     13.00 120.00   0.50    5.00    --   97.60 -45.00 -30.00  214
;
_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      -0.0718134000
_diffrn_orient_matrix_UB_12      -0.0835660000
_diffrn_orient_matrix_UB_13      -0.0063567000
_diffrn_orient_matrix_UB_21      -0.0124659000
_diffrn_orient_matrix_UB_22      -0.0052136000
_diffrn_orient_matrix_UB_23      0.0631384000
_diffrn_orient_matrix_UB_31      -0.0546119000
_diffrn_orient_matrix_UB_32      0.0352870000
_diffrn_orient_matrix_UB_33      -0.0059281000
_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                4706
_reflns_number_total             5415
_reflns_odcompleteness_completeness 99.92
_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 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.469
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1099
_refine_ls_restrained_S_all      1.370
_refine_ls_shift/su_max          0.000
_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          0.3020
_refine_ls_wR_factor_ref         0.3126
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.611(4)
 0.389(4)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All B(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C3, B2}
{B1, C2}
{C4, B3}
{B4, C1}
4. Restrained distances
 C2-C4
 1.53 with sigma of 0.02
 N3-C9
 1.15 with sigma of 0.01
 C9-C10
 1.42 with sigma of 0.02
 C6-C5
 1.4 with sigma of 0.02
 N1-C5 \\sim N2-C7 \\sim N3-C9
 with sigma of 0.01
 C7-C8 \\sim C6-C5 \\sim C9-C10
 with sigma of 0.01
5. Rigid bond restraints
 N3, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C6 \\sim C5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(B4) \\sim Ueq, Uanis(B9) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(B5) \\sim Ueq, Uanis(B8) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(B7)
\\sim Ueq, Uanis(B6) \\sim Ueq, Uanis(B11) \\sim Ueq, Uanis(B12) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) = Uanis(B2)
Uanis(B1) = Uanis(C2)
Uanis(C4) = Uanis(B3)
Uanis(B4) = Uanis(C1)
7. Others
 Sof(S3)=Sof(S5)=Sof(C1)=Sof(C3)=Sof(B1)=Sof(H1)=Sof(B3)=Sof(H3)=Sof(H5B)=
 Sof(H6BB)=Sof(H7B)=Sof(H8BB)=Sof(H11A)=Sof(H12A)=1-FVAR(1)
 Sof(I2)=0.5*(1-FVAR(2))
 Sof(I1)=0.5*FVAR(2)
 Sof(S2)=Sof(S4)=Sof(C2)=Sof(C4)=Sof(B2)=Sof(H2)=Sof(B4)=Sof(H4)=Sof(H5A)=
 Sof(H6AA)=Sof(H7A)=Sof(H8AA)=Sof(H11)=Sof(H12)=FVAR(1)
 Fixed Sof: N3(0.5) H6A(0.33333) H6C(0.33333) H6B(0.33333) C9(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5)
8.a Riding coordinates:
 C6(H6A,H6C,H6B)
8.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
8.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5A), B5(H5B), B6(H6AA), B6(H6BB), B7(H7A),
  B7(H7B), B8(H8AA), B8(H8BB), B9(H9), B10(H10), B11(H11), B11(H11A), B12(H12),
 B12(H12A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
I1 I 0.36628(10) 0.89764(10) 0.750000 0.0471(5) Uani 0.863(6) 2 d S T P A 1
I2 I 0.0896(7) 0.5779(7) 0.750000 0.053(4) Uani 0.137(6) 2 d S T P A 2
Ag1 Ag 0.27112(8) 0.71118(8) 0.68195(6) 0.0507(4) Uani 1 1 d . . . . .
Ag2 Ag 0.333333 0.666667 0.52582(10) 0.0486(5) Uani 1 3 d S T P . .
Ag3 Ag 0.13053(7) 0.54937(8) 0.64744(6) 0.0538(4) Uani 1 1 d . . . . .
Ag4 Ag 0.19579(15) 0.78385(15) 0.750000 0.0649(6) Uani 1 2 d S T P A .
S1 S 0.333333 0.666667 0.750000 0.0360(16) Uani 1 6 d S T P A .
S2 S 0.3121(3) 0.7648(3) 0.5846(2) 0.0471(11) Uani 0.863(6) 1 d . . . A 1
S3 S 0.221(2) 0.6580(17) 0.5812(19) 0.063(10) Uani 0.137(6) 1 d . . . A 2
S4 S 0.1331(3) 0.6841(3) 0.6693(2) 0.0431(10) Uani 0.863(6) 1 d . . . A 1
S5 S 0.2582(15) 0.8261(13) 0.6698(12) 0.034(5) Uani 0.137(6) 1 d . U . A 2
N1 N 0.333333 0.666667 0.4342(9) 0.046(5) Uani 1 3 d DS T P A .
N2 N 0.0105(8) 0.4838(11) 0.6013(7) 0.060(4) Uani 1 1 d D U . . .
N3 N 0.150(2) 0.871(2) 0.744(3) 0.078(10) Uani 0.5 1 d D U . A -1
C1 C 0.1438(11) 0.6930(12) 0.5449(8) 0.048(4) Uani 0.137(6) 1 d . . . A 2
C2 C 0.1500(12) 0.7376(14) 0.6052(10) 0.067(5) Uani 0.863(6) 1 d D U . A 1
C3 C 0.2110(14) 0.8374(14) 0.6032(10) 0.059(5) Uani 0.137(6) 1 d . . . A 2
C4 C 0.2277(11) 0.7746(11) 0.5668(8) 0.051(4) Uani 0.863(6) 1 d D U . A 1
C5 C 0.333333 0.666667 0.3868(10) 0.060(8) Uani 1 3 d DS TU P . .
C6 C 0.333333 0.666667 0.3281(10) 0.14(2) Uani 1 3 d DS TU P A .
H6A H 0.297400 0.682980 0.314832 0.212 Uiso 0.3333 1 d R . . B -1
H6C H 0.317020 0.614420 0.314832 0.212 Uiso 0.3333 1 d R . . B -1
H6B H 0.385580 0.702600 0.314832 0.212 Uiso 0.3333 1 d R . . B -1
C7 C -0.0491(10) 0.4759(13) 0.5867(9) 0.065(5) Uani 1 1 d D U . . .
C8 C -0.1219(12) 0.4589(18) 0.5615(12) 0.079(7) Uani 1 1 d D U . . .
H8A H -0.118464 0.453658 0.522250 0.118 Uiso 1 1 calc GR . . . .
H8B H -0.132156 0.501148 0.568936 0.118 Uiso 1 1 calc GR . . . .
H8C H -0.163932 0.410479 0.576230 0.118 Uiso 1 1 calc GR . . . .
C9 C 0.117(3) 0.901(3) 0.763(2) 0.091(13) Uani 0.5 1 d D U . A -1
C10 C 0.091(4) 0.954(4) 0.778(3) 0.103(16) Uani 0.5 1 d D U . A -1
H10A H 0.035550 0.931127 0.769596 0.155 Uiso 0.5 1 calc GR . . A -1
H10B H 0.120104 1.002910 0.758214 0.155 Uiso 0.5 1 calc GR . . A -1
H10C H 0.098273 0.964802 0.817230 0.155 Uiso 0.5 1 calc GR . . A -1
B1 B 0.1500(12) 0.7376(14) 0.6052(10) 0.067(5) Uani 0.137(6) 1 d . . . A 2
H1 H 0.147709 0.706062 0.643401 0.080 Uiso 0.137(6) 1 calc R . . A 2
B2 B 0.2110(14) 0.8374(14) 0.6032(10) 0.059(5) Uani 0.863(6) 1 d . U . A 1
H2 H 0.247683 0.870411 0.638783 0.070 Uiso 0.863(6) 1 calc R . . A 1
B3 B 0.2277(11) 0.7746(11) 0.5668(8) 0.051(4) Uani 0.137(6) 1 d . . . A 2
H3 H 0.277900 0.766822 0.578034 0.061 Uiso 0.137(6) 1 calc R . . A 2
B4 B 0.1438(11) 0.6930(12) 0.5449(8) 0.048(4) Uani 0.863(6) 1 d . U . A 1
H4 H 0.135362 0.633155 0.541451 0.058 Uiso 0.863(6) 1 calc R . . A 1
B5 B 0.0657(16) 0.7084(16) 0.5675(11) 0.065(6) Uani 1 1 d . U . . .
H5A H 0.007736 0.659097 0.579838 0.078 Uiso 0.863(6) 1 calc R . . A 1
H5B H 0.007736 0.659097 0.579838 0.078 Uiso 0.137(6) 1 calc R . . A 2
B6 B 0.1019(13) 0.7976(13) 0.6007(10) 0.052(4) Uani 1 1 d . U . . .
H6AA H 0.067193 0.806348 0.632883 0.062 Uiso 0.863(6) 1 calc R . . A 1
H6BB H 0.067193 0.806348 0.632883 0.062 Uiso 0.137(6) 1 calc R . . A 2
B7 B 0.1659(18) 0.8754(18) 0.5586(12) 0.071(7) Uani 1 1 d . U . . .
H7A H 0.172060 0.934079 0.564322 0.086 Uiso 0.863(6) 1 calc R . . A 1
H7B H 0.172060 0.934079 0.564322 0.086 Uiso 0.137(6) 1 calc R . . A 2
B8 B 0.2488(12) 0.8668(12) 0.5372(9) 0.048(4) Uani 1 1 d . U . . .
H8AA H 0.306866 0.919071 0.529288 0.057 Uiso 0.863(6) 1 calc R . . A 1
H8BB H 0.306866 0.919071 0.529288 0.057 Uiso 0.137(6) 1 calc R . . A 2
B9 B 0.0771(15) 0.7924(15) 0.5321(11) 0.061(5) Uani 1 1 d . U . . .
H9 H 0.026040 0.797304 0.518610 0.073 Uiso 1 1 calc R . . . .
B10 B 0.165(2) 0.8308(18) 0.4921(12) 0.075(7) Uani 1 1 d . . . . .
H10 H 0.171008 0.861306 0.452657 0.091 Uiso 1 1 calc R . . . .
B11 B 0.1043(15) 0.7314(15) 0.4971(10) 0.058(5) Uani 1 1 d . U . . .
H11 H 0.069867 0.696077 0.461438 0.070 Uiso 0.863(6) 1 calc R . . A 1
H11A H 0.069867 0.696077 0.461438 0.070 Uiso 0.137(6) 1 calc R . . A 2
B12 B 0.2062(12) 0.7719(13) 0.4979(10) 0.051(4) Uani 1 1 d . U . . .
H12 H 0.239305 0.763874 0.464158 0.062 Uiso 0.863(6) 1 calc R . . A 1
H12A H 0.239305 0.763874 0.464158 0.062 Uiso 0.137(6) 1 calc R . . A 2


_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
I1 Ag3 2.8426(17) 12_567 ?
I1 Ag3 2.8426(17) 3_565 ?
I1 Ag4 2.940(3) . ?
I2 Ag3 2.748(5) 10_557 ?
I2 Ag3 2.748(5) . ?
Ag1 Ag1 3.144(2) 2_665 ?
Ag1 Ag1 3.144(2) 3_565 ?
Ag1 Ag1 3.292(3) 10_557 ?
Ag1 Ag3 3.1104(19) 3_565 ?
Ag1 Ag3 3.092(2) . ?
Ag1 Ag4 2.998(2) . ?
Ag1 S1 2.4504(12) . ?
Ag1 S2 2.538(6) . ?
Ag1 S3 2.64(4) . ?
Ag1 S4 2.494(5) . ?
Ag1 S5 2.40(2) . ?
Ag2 S2 2.583(5) 3_565 ?
Ag2 S2 2.583(5) . ?
Ag2 S2 2.583(5) 2_665 ?
Ag2 S3 2.51(5) . ?
Ag2 S3 2.51(5) 3_565 ?
Ag2 S3 2.51(5) 2_665 ?
Ag2 N1 2.22(2) . ?
Ag3 S2 2.565(5) 2_665 ?
Ag3 S3 2.54(4) . ?
Ag3 S4 2.661(5) . ?
Ag3 S5 2.86(2) 2_665 ?
Ag3 N2 2.321(14) . ?
Ag4 S4 2.594(5) . ?
Ag4 S4 2.594(5) 10_557 ?
Ag4 S5 2.22(3) . ?
Ag4 S5 2.22(3) 10_557 ?
Ag4 N3 2.30(3) . ?
S2 C4 1.807(19) . ?
S3 C1 2.13(3) . ?
S4 C2 1.81(2) . ?
S5 C3 1.92(4) . ?
N1 C5 1.146(13) . ?
N2 C7 1.152(12) . ?
N3 C9 1.149(9) . ?
C1 B1 1.67(3) . ?
C1 B3 1.70(3) . ?
C1 B5 1.78(3) . ?
C1 B11 1.75(3) . ?
C1 B12 1.81(3) . ?
C2 C4 1.610(17) . ?
C2 B2 1.70(3) . ?
C2 B4 1.67(3) . ?
C2 B5 1.71(4) . ?
C2 B6 1.84(3) . ?
C3 B1 1.70(3) . ?
C3 B3 1.67(3) . ?
C3 B6 1.87(3) . ?
C3 B7 1.77(4) . ?
C3 B8 1.73(3) . ?
C4 B2 1.67(3) . ?
C4 B4 1.70(3) . ?
C4 B8 1.79(3) . ?
C4 B12 1.71(3) . ?
C5 C6 1.422(13) . ?
C6 H6A 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6B 0.9600 . ?
C7 C8 1.426(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.422(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B1 H1 1.1000 . ?
B1 B3 1.610(17) . ?
B1 B5 1.71(4) . ?
B1 B6 1.84(3) . ?
B2 H2 1.1000 . ?
B2 B6 1.87(3) . ?
B2 B7 1.77(4) . ?
B2 B8 1.73(3) . ?
B3 H3 1.1000 . ?
B3 B8 1.79(3) . ?
B3 B12 1.71(3) . ?
B4 H4 1.1000 . ?
B4 B5 1.78(3) . ?
B4 B11 1.75(3) . ?
B4 B12 1.81(3) . ?
B5 H5A 1.1000 . ?
B5 H5B 1.1000 . ?
B5 B6 1.72(3) . ?
B5 B9 1.76(4) . ?
B5 B11 1.83(4) . ?
B6 H6AA 1.1000 . ?
B6 H6BB 1.1000 . ?
B6 B7 1.74(4) . ?
B6 B9 1.72(3) . ?
B7 H7A 1.1000 . ?
B7 H7B 1.1000 . ?
B7 B8 1.79(4) . ?
B7 B9 1.80(4) . ?
B7 B10 1.83(4) . ?
B8 H8AA 1.1000 . ?
B8 H8BB 1.1000 . ?
B8 B10 1.79(4) . ?
B8 B12 1.87(3) . ?
B9 H9 1.1000 . ?
B9 B10 1.78(4) . ?
B9 B11 1.75(3) . ?
B10 H10 1.1000 . ?
B10 B11 1.70(4) . ?
B10 B12 1.71(3) . ?
B11 H11 1.1000 . ?
B11 H11A 1.1000 . ?
B11 B12 1.74(3) . ?
B12 H12 1.1000 . ?
B12 H12A 1.1000 . ?

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
Ag3 I1 Ag3 121.58(8) 12_567 3_565 ?
Ag3 I1 Ag4 103.66(5) 12_567 . ?
Ag3 I1 Ag4 103.66(5) 3_565 . ?
Ag3 I2 Ag3 129.1(4) . 10_557 ?
Ag1 Ag1 Ag1 60.0 2_665 3_565 ?
Ag1 Ag1 Ag1 89.999(1) 3_565 10_557 ?
Ag1 Ag1 Ag1 90.000(1) 2_665 10_557 ?
Ag3 Ag1 Ag1 59.26(5) 3_565 3_565 ?
Ag3 Ag1 Ag1 105.66(4) . 10_557 ?
Ag3 Ag1 Ag1 59.83(5) . 2_665 ?
Ag3 Ag1 Ag1 105.57(4) 3_565 10_557 ?
Ag3 Ag1 Ag1 116.85(5) 3_565 2_665 ?
Ag3 Ag1 Ag1 117.39(5) . 3_565 ?
Ag3 Ag1 Ag3 148.58(7) . 3_565 ?
Ag4 Ag1 Ag1 56.69(3) . 10_557 ?
Ag4 Ag1 Ag1 133.29(7) . 3_565 ?
Ag4 Ag1 Ag1 139.17(6) . 2_665 ?
Ag4 Ag1 Ag3 103.71(7) . . ?
Ag4 Ag1 Ag3 96.18(7) . 3_565 ?
S1 Ag1 Ag1 50.10(2) . 2_665 ?
S1 Ag1 Ag1 50.10(2) . 3_565 ?
S1 Ag1 Ag1 47.79(3) . 10_557 ?
S1 Ag1 Ag3 99.39(5) . . ?
S1 Ag1 Ag3 98.91(5) . 3_565 ?
S1 Ag1 Ag4 104.36(5) . . ?
S1 Ag1 S2 131.25(11) . . ?
S1 Ag1 S3 129.3(6) . . ?
S1 Ag1 S4 133.09(13) . . ?
S2 Ag1 Ag1 103.16(11) . 2_665 ?
S2 Ag1 Ag1 158.05(11) . 10_557 ?
S2 Ag1 Ag1 81.79(10) . 3_565 ?
S2 Ag1 Ag3 96.17(12) . . ?
S2 Ag1 Ag3 52.85(12) . 3_565 ?
S2 Ag1 Ag4 116.25(11) . . ?
S3 Ag1 Ag1 79.9(6) . 2_665 ?
S3 Ag1 Ag3 51.9(8) . . ?
S3 Ag1 Ag4 121.3(8) . . ?
S4 Ag1 Ag1 171.23(12) . 3_565 ?
S4 Ag1 Ag1 114.58(12) . 2_665 ?
S4 Ag1 Ag1 97.06(12) . 10_557 ?
S4 Ag1 Ag3 55.66(11) . . ?
S4 Ag1 Ag3 123.08(11) . 3_565 ?
S4 Ag1 Ag4 55.46(12) . . ?
S4 Ag1 S2 93.34(15) . . ?
S5 Ag1 Ag1 172.9(7) . 2_665 ?
S5 Ag1 Ag3 117.9(6) . . ?
S5 Ag1 Ag4 47.0(6) . . ?
S5 Ag1 S1 135.9(7) . . ?
S5 Ag1 S3 93.6(9) . . ?
S2 Ag2 S2 92.55(17) . 2_665 ?
S2 Ag2 S2 92.55(17) 2_665 3_565 ?
S2 Ag2 S2 92.55(17) . 3_565 ?
S3 Ag2 S2 114.0(8) 3_565 2_665 ?
S3 Ag2 S2 54.2(6) . 2_665 ?
S3 Ag2 S2 45.1(7) 2_665 2_665 ?
S3 Ag2 S3 94.1(11) . 2_665 ?
S3 Ag2 S3 94.1(11) 3_565 2_665 ?
N1 Ag2 S2 123.44(12) . . ?
N1 Ag2 S2 123.44(13) . 2_665 ?
N1 Ag2 S2 123.44(13) . 3_565 ?
N1 Ag2 S3 122.3(8) . 3_565 ?
N1 Ag2 S3 122.3(8) . 2_665 ?
N1 Ag2 S3 122.3(8) . . ?
I1 Ag3 Ag1 73.31(5) 2_665 2_665 ?
I1 Ag3 Ag1 99.13(6) 2_665 . ?
I1 Ag3 S5 56.2(5) 2_665 2_665 ?
I2 Ag3 Ag1 97.2(2) . 2_665 ?
I2 Ag3 Ag1 75.5(3) . . ?
Ag1 Ag3 Ag1 60.91(5) . 2_665 ?
S2 Ag3 I1 116.30(13) 2_665 2_665 ?
S2 Ag3 Ag1 82.40(11) 2_665 . ?
S2 Ag3 Ag1 52.05(13) 2_665 2_665 ?
S2 Ag3 S4 120.81(15) 2_665 . ?
S2 Ag3 S5 62.7(5) 2_665 2_665 ?
S3 Ag3 I2 123.4(10) . . ?
S3 Ag3 Ag1 54.8(9) . . ?
S3 Ag3 Ag1 82.0(7) . 2_665 ?
S3 Ag3 S2 54.0(8) . 2_665 ?
S4 Ag3 I1 106.18(12) . 2_665 ?
S4 Ag3 Ag1 50.71(10) . . ?
S4 Ag3 Ag1 110.78(11) . 2_665 ?
S4 Ag3 S5 152.5(5) . 2_665 ?
S5 Ag3 Ag1 107.5(5) 2_665 . ?
S5 Ag3 Ag1 47.2(4) 2_665 2_665 ?
N2 Ag3 I1 104.5(5) . 2_665 ?
N2 Ag3 I2 103.3(5) . . ?
N2 Ag3 Ag1 149.7(4) . 2_665 ?
N2 Ag3 Ag1 146.2(5) . . ?
N2 Ag3 S2 107.5(5) . 2_665 ?
N2 Ag3 S3 104.3(9) . . ?
N2 Ag3 S4 99.0(5) . . ?
N2 Ag3 S5 105.7(6) . 2_665 ?
I1 Ag4 Ag1 73.67(6) . . ?
I1 Ag4 Ag1 73.67(6) . 10_557 ?
Ag1 Ag4 Ag1 66.61(6) 10_557 . ?
S4 Ag4 I1 119.96(11) . . ?
S4 Ag4 I1 119.96(11) 10_557 . ?
S4 Ag4 Ag1 102.48(12) 10_557 . ?
S4 Ag4 Ag1 52.37(10) . . ?
S4 Ag4 Ag1 52.37(10) 10_557 10_557 ?
S4 Ag4 Ag1 102.48(12) . 10_557 ?
S4 Ag4 S4 97.7(2) 10_557 . ?
S5 Ag4 Ag1 52.2(5) . . ?
S5 Ag4 Ag1 110.3(6) 10_557 . ?
S5 Ag4 S5 121.9(14) 10_557 . ?
N3 Ag4 I1 98.9(9) . . ?
N3 Ag4 Ag1 148.6(18) . 10_557 ?
N3 Ag4 Ag1 141.8(17) . . ?
N3 Ag4 S4 113.1(15) . 10_557 ?
N3 Ag4 S4 107.4(16) . . ?
Ag1 S1 Ag1 84.41(6) 10_557 . ?
Ag1 S1 Ag1 84.41(6) 2_665 11_667 ?
Ag1 S1 Ag1 136.52(2) 10_557 2_665 ?
Ag1 S1 Ag1 79.81(5) 10_557 12_567 ?
Ag1 S1 Ag1 84.41(6) 12_567 3_565 ?
Ag1 S1 Ag1 79.81(5) 3_565 2_665 ?
Ag1 S1 Ag1 79.81(5) . 2_665 ?
Ag1 S1 Ag1 79.81(5) 12_567 11_667 ?
Ag1 S1 Ag1 136.52(2) 12_567 2_665 ?
Ag1 S1 Ag1 79.81(5) 10_557 11_667 ?
Ag1 S1 Ag1 136.52(2) . 12_567 ?
Ag1 S1 Ag1 136.52(2) 3_565 11_667 ?
Ag1 S1 Ag1 136.52(2) 10_557 3_565 ?
Ag1 S1 Ag1 79.81(5) . 3_565 ?
Ag1 S1 Ag1 136.52(2) . 11_667 ?
Ag1 S2 Ag2 109.84(18) . . ?
Ag1 S2 Ag3 75.11(16) . 3_565 ?
Ag3 S2 Ag2 123.38(17) 3_565 . ?
C4 S2 Ag1 98.5(6) . . ?
C4 S2 Ag2 116.2(7) . . ?
C4 S2 Ag3 118.6(7) . 3_565 ?
Ag2 S3 Ag1 109.0(12) . . ?
Ag2 S3 Ag3 127.8(11) . . ?
Ag3 S3 Ag1 73.3(12) . . ?
C1 S3 Ag1 116.0(18) . . ?
C1 S3 Ag2 120(2) . . ?
C1 S3 Ag3 102.8(17) . . ?
Ag1 S4 Ag3 73.63(12) . . ?
Ag1 S4 Ag4 72.17(14) . . ?
Ag4 S4 Ag3 131.43(19) . . ?
C2 S4 Ag1 96.8(7) . . ?
C2 S4 Ag3 108.1(8) . . ?
C2 S4 Ag4 109.3(9) . . ?
Ag1 S5 Ag3 71.8(6) . 3_565 ?
Ag4 S5 Ag1 80.8(8) . . ?
Ag4 S5 Ag3 126.3(11) . 3_565 ?
C3 S5 Ag1 119.4(13) . . ?
C3 S5 Ag4 124.7(14) . . ?
C5 N1 Ag2 180.0 . . ?
C7 N2 Ag3 153.9(18) . . ?
C9 N3 Ag4 151(6) . . ?
B1 C1 S3 85.9(16) . . ?
B1 C1 B3 57.0(10) . . ?
B1 C1 B5 59.2(13) . . ?
B1 C1 B11 106.5(16) . . ?
B1 C1 B12 105.2(15) . . ?
B3 C1 S3 70.6(12) . . ?
B3 C1 B5 104.5(15) . . ?
B3 C1 B11 103.2(15) . . ?
B3 C1 B12 58.3(11) . . ?
B5 C1 S3 137(2) . . ?
B5 C1 B12 108.6(15) . . ?
B11 C1 S3 161(2) . . ?
B11 C1 B5 62.1(14) . . ?
B11 C1 B12 58.3(12) . . ?
B12 C1 S3 104.4(15) . . ?
S4 C2 B6 114.7(14) . . ?
C4 C2 S4 127.8(15) . . ?
C4 C2 B2 60.4(13) . . ?
C4 C2 B4 62.4(13) . . ?
C4 C2 B5 112.2(18) . . ?
C4 C2 B6 110.4(15) . . ?
B2 C2 S4 120.5(17) . . ?
B2 C2 B5 111.9(18) . . ?
B2 C2 B6 63.7(14) . . ?
B4 C2 S4 120.1(16) . . ?
B4 C2 B2 113.5(16) . . ?
B4 C2 B5 63.6(14) . . ?
B4 C2 B6 110.8(16) . . ?
B5 C2 S4 113.4(15) . . ?
B5 C2 B6 57.8(13) . . ?
B1 C3 S5 86.9(15) . . ?
B1 C3 B6 61.6(12) . . ?
B1 C3 B7 106.7(19) . . ?
B1 C3 B8 110.2(17) . . ?
B3 C3 S5 94.3(15) . . ?
B3 C3 B1 57.0(11) . . ?
B3 C3 B6 106.2(16) . . ?
B3 C3 B7 108.0(19) . . ?
B3 C3 B8 63.3(13) . . ?
B6 C3 S5 119.5(16) . . ?
B7 C3 S5 157.6(19) . . ?
B7 C3 B6 56.8(14) . . ?
B8 C3 S5 131.3(17) . . ?
B8 C3 B6 108.5(17) . . ?
B8 C3 B7 61.3(15) . . ?
C2 C4 S2 121.4(14) . . ?
C2 C4 B2 62.6(13) . . ?
C2 C4 B4 60.6(14) . . ?
C2 C4 B8 112.0(15) . . ?
C2 C4 B12 112.7(16) . . ?
B2 C4 S2 118.5(15) . . ?
B2 C4 B4 113.8(15) . . ?
B2 C4 B8 60.1(12) . . ?
B2 C4 B12 113.6(15) . . ?
B4 C4 S2 118.5(13) . . ?
B4 C4 B8 116.7(14) . . ?
B4 C4 B12 64.0(13) . . ?
B8 C4 S2 116.2(12) . . ?
B12 C4 S2 116.8(12) . . ?
B12 C4 B8 64.5(12) . . ?
N1 C5 C6 180.000(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6C C6 H6B 109.5 . . ?
N2 C7 C8 171(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 166(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 B1 C3 113.5(16) . . ?
C1 B1 H1 118.0 . . ?
C1 B1 B5 63.6(14) . . ?
C1 B1 B6 110.8(16) . . ?
C3 B1 H1 118.3 . . ?
C3 B1 B5 111.9(18) . . ?
C3 B1 B6 63.7(14) . . ?
B3 B1 C1 62.4(13) . . ?
B3 B1 C3 60.4(13) . . ?
B3 B1 H1 120.0 . . ?
B3 B1 B5 112.2(18) . . ?
B3 B1 B6 110.4(15) . . ?
B5 B1 H1 119.9 . . ?
B5 B1 B6 57.8(13) . . ?
B6 B1 H1 121.2 . . ?
C2 B2 H2 121.8 . . ?
C2 B2 B6 61.6(12) . . ?
C2 B2 B7 106.7(19) . . ?
C2 B2 B8 110.2(17) . . ?
C4 B2 C2 57.0(11) . . ?
C4 B2 H2 122.3 . . ?
C4 B2 B6 106.2(16) . . ?
C4 B2 B7 108.0(19) . . ?
C4 B2 B8 63.3(13) . . ?
B6 B2 H2 122.8 . . ?
B7 B2 H2 123.0 . . ?
B7 B2 B6 56.8(14) . . ?
B8 B2 H2 118.8 . . ?
B8 B2 B6 108.5(17) . . ?
B8 B2 B7 61.3(15) . . ?
C1 B3 H3 117.1 . . ?
C1 B3 B8 116.7(14) . . ?
C1 B3 B12 64.0(13) . . ?
C3 B3 C1 113.8(15) . . ?
C3 B3 H3 119.2 . . ?
C3 B3 B8 60.1(12) . . ?
C3 B3 B12 113.6(15) . . ?
B1 B3 C1 60.6(14) . . ?
B1 B3 C3 62.6(13) . . ?
B1 B3 H3 120.2 . . ?
B1 B3 B8 112.0(15) . . ?
B1 B3 B12 112.7(16) . . ?
B8 B3 H3 117.8 . . ?
B12 B3 H3 117.2 . . ?
B12 B3 B8 64.5(12) . . ?
C2 B4 C4 57.0(10) . . ?
C2 B4 H4 123.6 . . ?
C2 B4 B5 59.2(13) . . ?
C2 B4 B11 106.5(16) . . ?
C2 B4 B12 105.2(15) . . ?
C4 B4 H4 125.6 . . ?
C4 B4 B5 104.5(15) . . ?
C4 B4 B11 103.2(15) . . ?
C4 B4 B12 58.3(11) . . ?
B5 B4 H4 121.1 . . ?
B5 B4 B12 108.6(15) . . ?
B11 B4 H4 122.8 . . ?
B11 B4 B5 62.1(14) . . ?
B11 B4 B12 58.3(12) . . ?
B12 B4 H4 122.5 . . ?
C1 B5 H5B 121.9 . . ?
C1 B5 B11 58.1(13) . . ?
C2 B5 B4 57.2(13) . . ?
C2 B5 H5A 123.1 . . ?
C2 B5 B6 64.8(14) . . ?
C2 B5 B9 107.2(19) . . ?
C2 B5 B11 101.8(18) . . ?
B1 B5 C1 57.2(13) . . ?
B1 B5 H5B 123.1 . . ?
B1 B5 B6 64.8(14) . . ?
B1 B5 B9 107.2(19) . . ?
B1 B5 B11 101.8(18) . . ?
B4 B5 H5A 121.9 . . ?
B4 B5 B11 58.1(13) . . ?
B6 B5 C1 111.3(18) . . ?
B6 B5 B4 111.3(18) . . ?
B6 B5 H5A 118.9 . . ?
B6 B5 H5B 118.9 . . ?
B6 B5 B9 59.1(14) . . ?
B6 B5 B11 106.1(19) . . ?
B9 B5 C1 106.7(18) . . ?
B9 B5 B4 106.7(18) . . ?
B9 B5 H5A 122.9 . . ?
B9 B5 H5B 122.9 . . ?
B9 B5 B11 58.2(14) . . ?
B11 B5 H5A 125.9 . . ?
B11 B5 H5B 125.9 . . ?
C2 B6 B2 54.7(12) . . ?
C2 B6 H6AA 127.5 . . ?
C3 B6 H6BB 125.2 . . ?
B1 B6 C3 54.7(12) . . ?
B1 B6 H6BB 127.5 . . ?
B2 B6 H6AA 125.2 . . ?
B5 B6 C2 57.4(14) . . ?
B5 B6 C3 104.0(16) . . ?
B5 B6 B1 57.4(14) . . ?
B5 B6 B2 104.0(16) . . ?
B5 B6 H6AA 121.0 . . ?
B5 B6 H6BB 121.0 . . ?
B5 B6 B7 111(2) . . ?
B7 B6 C2 102.7(16) . . ?
B7 B6 C3 58.8(14) . . ?
B7 B6 B1 102.7(16) . . ?
B7 B6 B2 58.8(14) . . ?
B7 B6 H6AA 120.6 . . ?
B7 B6 H6BB 120.6 . . ?
B9 B6 C2 103.7(17) . . ?
B9 B6 C3 106.5(17) . . ?
B9 B6 B1 103.7(17) . . ?
B9 B6 B2 106.5(17) . . ?
B9 B6 B5 61.8(15) . . ?
B9 B6 H6AA 121.1 . . ?
B9 B6 H6BB 121.1 . . ?
B9 B6 B7 62.8(16) . . ?
C3 B7 H7B 122.8 . . ?
C3 B7 B8 58.2(13) . . ?
C3 B7 B9 107.2(19) . . ?
C3 B7 B10 102.9(19) . . ?
B2 B7 H7A 122.8 . . ?
B2 B7 B8 58.2(13) . . ?
B2 B7 B9 107.2(19) . . ?
B2 B7 B10 102.9(19) . . ?
B6 B7 C3 64.4(14) . . ?
B6 B7 B2 64.4(14) . . ?
B6 B7 H7A 119.7 . . ?
B6 B7 H7B 119.7 . . ?
B6 B7 B8 112.2(17) . . ?
B6 B7 B9 58.1(15) . . ?
B6 B7 B10 106(2) . . ?
B8 B7 H7A 120.2 . . ?
B8 B7 H7B 120.2 . . ?
B8 B7 B9 109(2) . . ?
B8 B7 B10 59.5(16) . . ?
B9 B7 H7A 122.6 . . ?
B9 B7 H7B 122.6 . . ?
B9 B7 B10 58.7(18) . . ?
B10 B7 H7A 125.3 . . ?
B10 B7 H7B 125.3 . . ?
C3 B8 B3 56.6(11) . . ?
C3 B8 B7 60.5(14) . . ?
C3 B8 H8BB 122.7 . . ?
C3 B8 B10 106.0(17) . . ?
C3 B8 B12 103.6(15) . . ?
C4 B8 B7 102.5(15) . . ?
C4 B8 H8AA 128.2 . . ?
C4 B8 B10 98.2(15) . . ?
C4 B8 B12 55.9(11) . . ?
B2 B8 C4 56.6(11) . . ?
B2 B8 B7 60.5(14) . . ?
B2 B8 H8AA 122.7 . . ?
B2 B8 B10 106.0(17) . . ?
B2 B8 B12 103.6(15) . . ?
B3 B8 B7 102.5(15) . . ?
B3 B8 H8BB 128.2 . . ?
B3 B8 B10 98.2(15) . . ?
B3 B8 B12 55.9(11) . . ?
B7 B8 H8AA 121.7 . . ?
B7 B8 H8BB 121.7 . . ?
B7 B8 B10 61.3(15) . . ?
B7 B8 B12 105.4(16) . . ?
B10 B8 H8AA 125.0 . . ?
B10 B8 H8BB 125.0 . . ?
B10 B8 B12 55.6(12) . . ?
B12 B8 H8AA 125.0 . . ?
B12 B8 H8BB 125.0 . . ?
B5 B9 B7 106.4(18) . . ?
B5 B9 H9 121.8 . . ?
B5 B9 B10 107.7(17) . . ?
B6 B9 B5 59.1(14) . . ?
B6 B9 B7 59.1(15) . . ?
B6 B9 H9 121.5 . . ?
B6 B9 B10 108.5(18) . . ?
B6 B9 B11 109.6(17) . . ?
B7 B9 H9 122.3 . . ?
B10 B9 B7 61.4(17) . . ?
B10 B9 H9 122.0 . . ?
B11 B9 B5 62.6(14) . . ?
B11 B9 B7 107.7(18) . . ?
B11 B9 H9 121.0 . . ?
B11 B9 B10 57.7(15) . . ?
B7 B10 H10 122.2 . . ?
B8 B10 B7 59.2(15) . . ?
B8 B10 H10 119.1 . . ?
B9 B10 B7 59.9(16) . . ?
B9 B10 B8 109.5(19) . . ?
B9 B10 H10 121.3 . . ?
B11 B10 B7 108(2) . . ?
B11 B10 B8 112.5(17) . . ?
B11 B10 B9 60.3(16) . . ?
B11 B10 H10 120.4 . . ?
B11 B10 B12 61.3(14) . . ?
B12 B10 B7 110.8(19) . . ?
B12 B10 B8 64.5(16) . . ?
B12 B10 B9 110.6(19) . . ?
B12 B10 H10 118.5 . . ?
C1 B11 B5 59.8(13) . . ?
C1 B11 H11A 120.8 . . ?
B4 B11 B5 59.8(13) . . ?
B4 B11 H11 120.8 . . ?
B5 B11 H11 122.0 . . ?
B5 B11 H11A 122.0 . . ?
B9 B11 C1 108.8(17) . . ?
B9 B11 B4 108.8(17) . . ?
B9 B11 B5 59.1(14) . . ?
B9 B11 H11 120.6 . . ?
B9 B11 H11A 120.6 . . ?
B10 B11 C1 109.3(19) . . ?
B10 B11 B4 109.3(19) . . ?
B10 B11 B5 108.3(19) . . ?
B10 B11 B9 62.0(16) . . ?
B10 B11 H11 121.2 . . ?
B10 B11 H11A 121.2 . . ?
B10 B11 B12 59.6(16) . . ?
B12 B11 C1 62.5(13) . . ?
B12 B11 B4 62.5(13) . . ?
B12 B11 B5 109.9(18) . . ?
B12 B11 B9 110.7(18) . . ?
B12 B11 H11 119.8 . . ?
B12 B11 H11A 119.8 . . ?
C1 B12 B8 107.5(15) . . ?
C1 B12 H12A 122.5 . . ?
C4 B12 B4 57.7(12) . . ?
C4 B12 B8 59.5(11) . . ?
C4 B12 B11 103.4(16) . . ?
C4 B12 H12 125.0 . . ?
B3 B12 C1 57.7(12) . . ?
B3 B12 B8 59.5(11) . . ?
B3 B12 B11 103.4(16) . . ?
B3 B12 H12A 125.0 . . ?
B4 B12 B8 107.5(15) . . ?
B4 B12 H12 122.5 . . ?
B8 B12 H12 121.1 . . ?
B8 B12 H12A 121.1 . . ?
B10 B12 C1 106.4(17) . . ?
B10 B12 C4 104.4(17) . . ?
B10 B12 B3 104.4(17) . . ?
B10 B12 B4 106.4(17) . . ?
B10 B12 B8 60.0(15) . . ?
B10 B12 B11 59.2(17) . . ?
B10 B12 H12 123.0 . . ?
B10 B12 H12A 123.0 . . ?
B11 B12 C1 59.2(12) . . ?
B11 B12 B4 59.2(12) . . ?
B11 B12 B8 107.3(15) . . ?
B11 B12 H12 123.3 . . ?
B11 B12 H12A 123.3 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S2 C4 C2 -10.6(17) . . . . ?
Ag1 S2 C4 B2 63.1(14) . . . . ?
Ag1 S2 C4 B4 -81.7(13) . . . . ?
Ag1 S2 C4 B8 131.6(12) . . . . ?
Ag1 S2 C4 B12 -155.2(13) . . . . ?
Ag1 S4 C2 C4 10(2) . . . . ?
Ag1 S4 C2 B2 -64.8(16) . . . . ?
Ag1 S4 C2 B4 86.4(14) . . . . ?
Ag1 S4 C2 B5 158.5(15) . . . . ?
Ag1 S4 C2 B6 -137.6(14) . . . . ?
Ag2 S2 C4 C2 106.6(16) . . . . ?
Ag2 S2 C4 B2 -179.8(12) . . . . ?
Ag2 S2 C4 B4 35.5(15) . . . . ?
Ag2 S2 C4 B8 -111.2(12) . . . . ?
Ag2 S2 C4 B12 -38.0(15) . . . . ?
Ag3 S2 C4 C2 -88.2(17) 3_565 . . . ?
Ag3 S2 C4 B2 -14.6(16) 3_565 . . . ?
Ag3 S2 C4 B4 -159.3(11) 3_565 . . . ?
Ag3 S2 C4 B8 54.0(14) 3_565 . . . ?
Ag3 S2 C4 B12 127.2(12) 3_565 . . . ?
Ag3 S4 C2 C4 -65(2) . . . . ?
Ag3 S4 C2 B2 -139.8(15) . . . . ?
Ag3 S4 C2 B4 11.5(16) . . . . ?
Ag3 S4 C2 B5 83.5(15) . . . . ?
Ag3 S4 C2 B6 147.4(13) . . . . ?
Ag4 S4 C2 C4 83(2) . . . . ?
Ag4 S4 C2 B2 8.6(18) . . . . ?
Ag4 S4 C2 B4 159.9(13) . . . . ?
Ag4 S4 C2 B5 -128.1(14) . . . . ?
Ag4 S4 C2 B6 -64.2(15) . . . . ?
Ag4 N3 C9 C10 149(22) . . . . ?
S2 C4 B2 C2 -112.8(16) . . . . ?
S2 C4 B2 B6 -151.7(13) . . . . ?
S2 C4 B2 B7 148.7(15) . . . . ?
S2 C4 B2 B8 105.4(15) . . . . ?
S2 C4 B4 C2 112.0(16) . . . . ?
S2 C4 B4 B5 149.1(14) . . . . ?
S2 C4 B4 B11 -146.7(13) . . . . ?
S2 C4 B4 B12 -107.8(14) . . . . ?
S2 C4 B8 B2 -109.3(16) . . . . ?
S2 C4 B8 B7 -150.8(14) . . . . ?
S2 C4 B8 B10 146.9(15) . . . . ?
S2 C4 B8 B12 108.9(14) . . . . ?
S2 C4 B12 B4 110.4(15) . . . . ?
S2 C4 B12 B8 -107.8(14) . . . . ?
S2 C4 B12 B10 -149.2(17) . . . . ?
S2 C4 B12 B11 149.7(14) . . . . ?
S3 C1 B1 C3 102.9(19) . . . . ?
S3 C1 B1 B3 69.5(14) . . . . ?
S3 C1 B1 B5 -153.3(18) . . . . ?
S3 C1 B1 B6 172.3(16) . . . . ?
S3 C1 B3 C3 -132(2) . . . . ?
S3 C1 B3 B1 -98.0(18) . . . . ?
S3 C1 B3 B8 161(2) . . . . ?
S3 C1 B3 B12 121.9(18) . . . . ?
S3 C1 B5 B1 41(2) . . . . ?
S3 C1 B5 B6 78(3) . . . . ?
S3 C1 B5 B9 141(2) . . . . ?
S3 C1 B5 B11 174(2) . . . . ?
S3 C1 B11 B5 -169(5) . . . . ?
S3 C1 B11 B9 -134(5) . . . . ?
S3 C1 B11 B10 -68(6) . . . . ?
S3 C1 B11 B12 -30(5) . . . . ?
S3 C1 B12 B3 -55.8(16) . . . . ?
S3 C1 B12 B8 -89.8(17) . . . . ?
S3 C1 B12 B10 -152.8(19) . . . . ?
S3 C1 B12 B11 170.1(19) . . . . ?
S4 C2 C4 S2 1(3) . . . . ?
S4 C2 C4 B2 -107(2) . . . . ?
S4 C2 C4 B4 108(2) . . . . ?
S4 C2 C4 B8 -142.7(18) . . . . ?
S4 C2 C4 B12 146.8(18) . . . . ?
S4 C2 B2 C4 118.8(18) . . . . ?
S4 C2 B2 B6 -104.4(18) . . . . ?
S4 C2 B2 B7 -140.2(17) . . . . ?
S4 C2 B2 B8 154.9(15) . . . . ?
S4 C2 B4 C4 -119.7(17) . . . . ?
S4 C2 B4 B5 103.0(18) . . . . ?
S4 C2 B4 B11 145.0(15) . . . . ?
S4 C2 B4 B12 -154.1(13) . . . . ?
S4 C2 B5 B4 -113.3(18) . . . . ?
S4 C2 B5 B6 105.4(18) . . . . ?
S4 C2 B5 B9 147.6(16) . . . . ?
S4 C2 B5 B11 -152.3(15) . . . . ?
S4 C2 B6 B2 113.3(19) . . . . ?
S4 C2 B6 B5 -103.2(18) . . . . ?
S4 C2 B6 B7 149.3(17) . . . . ?
S4 C2 B6 B9 -146.0(16) . . . . ?
S5 C3 B1 C1 -131.4(16) . . . . ?
S5 C3 B1 B3 -97.2(15) . . . . ?
S5 C3 B1 B5 159.0(17) . . . . ?
S5 C3 B1 B6 126.1(15) . . . . ?
S5 C3 B3 C1 117.1(16) . . . . ?
S5 C3 B3 B1 83.5(15) . . . . ?
S5 C3 B3 B8 -134.7(16) . . . . ?
S5 C3 B3 B12 -172.2(15) . . . . ?
S5 C3 B6 B1 -68.0(18) . . . . ?
S5 C3 B6 B5 -99(2) . . . . ?
S5 C3 B6 B7 154(2) . . . . ?
S5 C3 B6 B9 -163.3(16) . . . . ?
S5 C3 B7 B6 -87(5) . . . . ?
S5 C3 B7 B8 130(5) . . . . ?
S5 C3 B7 B9 -128(5) . . . . ?
S5 C3 B7 B10 171(4) . . . . ?
S5 C3 B8 B3 71(2) . . . . ?
S5 C3 B8 B7 -157(3) . . . . ?
S5 C3 B8 B10 160.1(19) . . . . ?
S5 C3 B8 B12 103(2) . . . . ?
C1 B1 B3 C3 144.4(17) . . . . ?
C1 B1 B3 B8 109.1(16) . . . . ?
C1 B1 B3 B12 38.6(15) . . . . ?
C1 B1 B5 B6 -141.3(17) . . . . ?
C1 B1 B5 B9 -99.1(18) . . . . ?
C1 B1 B5 B11 -39.0(14) . . . . ?
C1 B1 B6 C3 -106.7(17) . . . . ?
C1 B1 B6 B5 36.8(17) . . . . ?
C1 B1 B6 B7 -71(2) . . . . ?
C1 B1 B6 B9 -6(2) . . . . ?
C1 B3 B8 C3 103.3(17) . . . . ?
C1 B3 B8 B7 62(2) . . . . ?
C1 B3 B8 B10 0(2) . . . . ?
C1 B3 B8 B12 -38.5(15) . . . . ?
C1 B3 B12 B8 141.8(14) . . . . ?
C1 B3 B12 B10 100.4(19) . . . . ?
C1 B3 B12 B11 39.3(14) . . . . ?
C1 B5 B6 C3 -4(2) . . . . ?
C1 B5 B6 B1 -34.3(15) . . . . ?
C1 B5 B6 B7 57(2) . . . . ?
C1 B5 B6 B9 97.2(19) . . . . ?
C1 B5 B9 B6 -105.2(18) . . . . ?
C1 B5 B9 B7 -68(2) . . . . ?
C1 B5 B9 B10 -4(2) . . . . ?
C1 B5 B9 B11 33.5(16) . . . . ?
C1 B5 B11 B9 -141.5(18) . . . . ?
C1 B5 B11 B10 -102(2) . . . . ?
C1 B5 B11 B12 -38.7(15) . . . . ?
C1 B11 B12 B3 -38.6(14) . . . . ?
C1 B11 B12 B8 -100.4(17) . . . . ?
C1 B11 B12 B10 -137.6(18) . . . . ?
C2 C4 B2 B6 -38.9(15) . . . . ?
C2 C4 B2 B7 -98.6(19) . . . . ?
C2 C4 B2 B8 -141.8(17) . . . . ?
C2 C4 B4 B5 37.0(16) . . . . ?
C2 C4 B4 B11 101.2(16) . . . . ?
C2 C4 B4 B12 140.1(15) . . . . ?
C2 C4 B8 B2 36.3(17) . . . . ?
C2 C4 B8 B7 -5(2) . . . . ?
C2 C4 B8 B10 -68(2) . . . . ?
C2 C4 B8 B12 -105.5(18) . . . . ?
C2 C4 B12 B4 -37.2(15) . . . . ?
C2 C4 B12 B8 104.5(17) . . . . ?
C2 C4 B12 B10 63(2) . . . . ?
C2 C4 B12 B11 2(2) . . . . ?
C2 B2 B6 B5 -31.1(16) . . . . ?
C2 B2 B6 B7 -138(2) . . . . ?
C2 B2 B6 B9 -95.4(18) . . . . ?
C2 B2 B7 B6 38.0(17) . . . . ?
C2 B2 B7 B8 -104.3(18) . . . . ?
C2 B2 B7 B9 -2(2) . . . . ?
C2 B2 B7 B10 -63(2) . . . . ?
C2 B2 B8 C4 -33.5(14) . . . . ?
C2 B2 B8 B7 98(2) . . . . ?
C2 B2 B8 B10 56(2) . . . . ?
C2 B2 B8 B12 -2(2) . . . . ?
C2 B4 B5 B6 37.3(16) . . . . ?
C2 B4 B5 B9 100.0(18) . . . . ?
C2 B4 B5 B11 133.5(18) . . . . ?
C2 B4 B11 B5 -40.5(16) . . . . ?
C2 B4 B11 B9 -6(2) . . . . ?
C2 B4 B11 B10 60(2) . . . . ?
C2 B4 B11 B12 97.9(16) . . . . ?
C2 B4 B12 C4 33.8(12) . . . . ?
C2 B4 B12 B8 -0.2(17) . . . . ?
C2 B4 B12 B10 -63(2) . . . . ?
C2 B4 B12 B11 -100.3(16) . . . . ?
C2 B5 B6 B2 30.0(15) . . . . ?
C2 B5 B6 B7 91.6(18) . . . . ?
C2 B5 B6 B9 131.5(17) . . . . ?
C2 B5 B9 B6 -45.2(16) . . . . ?
C2 B5 B9 B7 -8(2) . . . . ?
C2 B5 B9 B10 56(2) . . . . ?
C2 B5 B9 B11 93.4(19) . . . . ?
C2 B5 B11 B4 38.5(15) . . . . ?
C2 B5 B11 B9 -103.0(19) . . . . ?
C2 B5 B11 B10 -64(2) . . . . ?
C2 B5 B11 B12 0(2) . . . . ?
C2 B6 B7 B2 -34.1(16) . . . . ?
C2 B6 B7 B8 0(2) . . . . ?
C2 B6 B7 B9 99.1(18) . . . . ?
C2 B6 B7 B10 63(2) . . . . ?
C2 B6 B9 B5 40.5(15) . . . . ?
C2 B6 B9 B7 -97.4(18) . . . . ?
C2 B6 B9 B10 -59(2) . . . . ?
C2 B6 B9 B11 2(2) . . . . ?
C3 B1 B3 C1 -144.4(17) . . . . ?
C3 B1 B3 B8 -35.3(16) . . . . ?
C3 B1 B3 B12 -105.8(18) . . . . ?
C3 B1 B5 C1 106.3(18) . . . . ?
C3 B1 B5 B6 -35.1(18) . . . . ?
C3 B1 B5 B9 7(2) . . . . ?
C3 B1 B5 B11 67(2) . . . . ?
C3 B1 B6 B5 143.5(19) . . . . ?
C3 B1 B6 B7 35.9(17) . . . . ?
C3 B1 B6 B9 100.7(18) . . . . ?
C3 B3 B8 B7 -41.5(17) . . . . ?
C3 B3 B8 B10 -103.8(18) . . . . ?
C3 B3 B8 B12 -141.8(16) . . . . ?
C3 B3 B12 C1 -106.0(17) . . . . ?
C3 B3 B12 B8 35.8(15) . . . . ?
C3 B3 B12 B10 -6(2) . . . . ?
C3 B3 B12 B11 -66.7(19) . . . . ?
C3 B6 B7 B8 34.2(17) . . . . ?
C3 B6 B7 B9 133.2(19) . . . . ?
C3 B6 B7 B10 97(2) . . . . ?
C3 B6 B9 B5 97.3(17) . . . . ?
C3 B6 B9 B7 -40.6(16) . . . . ?
C3 B6 B9 B10 -3(2) . . . . ?
C3 B6 B9 B11 59(2) . . . . ?
C3 B7 B8 B3 39.5(15) . . . . ?
C3 B7 B8 B10 132.1(18) . . . . ?
C3 B7 B8 B12 97.2(16) . . . . ?
C3 B7 B9 B5 7(2) . . . . ?
C3 B7 B9 B6 43.5(17) . . . . ?
C3 B7 B9 B10 -95(2) . . . . ?
C3 B7 B9 B11 -59(2) . . . . ?
C3 B7 B10 B8 -40.3(16) . . . . ?
C3 B7 B10 B9 102.4(19) . . . . ?
C3 B7 B10 B11 65(2) . . . . ?
C3 B7 B10 B12 0(3) . . . . ?
C3 B8 B10 B7 42.2(16) . . . . ?
C3 B8 B10 B9 8(2) . . . . ?
C3 B8 B10 B11 -57(2) . . . . ?
C3 B8 B10 B12 -95.7(17) . . . . ?
C3 B8 B12 C1 1.2(17) . . . . ?
C3 B8 B12 B3 -32.1(13) . . . . ?
C3 B8 B12 B10 100.3(19) . . . . ?
C3 B8 B12 B11 63.5(19) . . . . ?
C4 C2 B2 B6 136.7(17) . . . . ?
C4 C2 B2 B7 101.0(19) . . . . ?
C4 C2 B2 B8 36.0(16) . . . . ?
C4 C2 B4 B5 -137.3(17) . . . . ?
C4 C2 B4 B11 -95.3(16) . . . . ?
C4 C2 B4 B12 -34.4(13) . . . . ?
C4 C2 B5 B4 40.5(16) . . . . ?
C4 C2 B5 B6 -100.8(18) . . . . ?
C4 C2 B5 B9 -59(2) . . . . ?
C4 C2 B5 B11 2(2) . . . . ?
C4 C2 B6 B2 -39.5(16) . . . . ?
C4 C2 B6 B5 104(2) . . . . ?
C4 C2 B6 B7 -4(2) . . . . ?
C4 C2 B6 B9 61(2) . . . . ?
C4 B2 B6 C2 36.8(14) . . . . ?
C4 B2 B6 B5 6(2) . . . . ?
C4 B2 B6 B7 -101(2) . . . . ?
C4 B2 B6 B9 -58.6(19) . . . . ?
C4 B2 B7 B6 97.9(18) . . . . ?
C4 B2 B7 B8 -44.3(16) . . . . ?
C4 B2 B7 B9 58(2) . . . . ?
C4 B2 B7 B10 -3(2) . . . . ?
C4 B2 B8 B7 132.0(18) . . . . ?
C4 B2 B8 B10 89.4(16) . . . . ?
C4 B2 B8 B12 31.8(13) . . . . ?
C4 B4 B5 C2 -36.0(14) . . . . ?
C4 B4 B5 B6 1(2) . . . . ?
C4 B4 B5 B9 64.0(18) . . . . ?
C4 B4 B5 B11 97.5(16) . . . . ?
C4 B4 B11 B5 -99.6(16) . . . . ?
C4 B4 B11 B9 -65(2) . . . . ?
C4 B4 B11 B10 1(2) . . . . ?
C4 B4 B11 B12 38.9(14) . . . . ?
C4 B4 B12 B8 -34.0(12) . . . . ?
C4 B4 B12 B10 -97.0(18) . . . . ?
C4 B4 B12 B11 -134.1(16) . . . . ?
C4 B8 B10 B7 99.8(16) . . . . ?
C4 B8 B10 B9 66.0(18) . . . . ?
C4 B8 B10 B11 1(2) . . . . ?
C4 B8 B10 B12 -38.2(15) . . . . ?
C4 B8 B12 B4 33.3(12) . . . . ?
C4 B8 B12 B10 132.4(18) . . . . ?
C4 B8 B12 B11 95.6(17) . . . . ?
B1 C1 B3 C3 -34.3(16) . . . . ?
B1 C1 B3 B8 -101.4(17) . . . . ?
B1 C1 B3 B12 -140.1(15) . . . . ?
B1 C1 B5 B6 37.3(16) . . . . ?
B1 C1 B5 B9 100.0(18) . . . . ?
B1 C1 B5 B11 133.5(18) . . . . ?
B1 C1 B11 B5 -40.5(16) . . . . ?
B1 C1 B11 B9 -6(2) . . . . ?
B1 C1 B11 B10 60(2) . . . . ?
B1 C1 B11 B12 97.9(16) . . . . ?
B1 C1 B12 B3 33.8(12) . . . . ?
B1 C1 B12 B8 -0.2(17) . . . . ?
B1 C1 B12 B10 -63(2) . . . . ?
B1 C1 B12 B11 -100.3(16) . . . . ?
B1 C3 B3 C1 33.6(16) . . . . ?
B1 C3 B3 B8 141.8(17) . . . . ?
B1 C3 B3 B12 104.3(18) . . . . ?
B1 C3 B6 B5 -31.1(16) . . . . ?
B1 C3 B6 B7 -138(2) . . . . ?
B1 C3 B6 B9 -95.4(18) . . . . ?
B1 C3 B7 B6 38.0(17) . . . . ?
B1 C3 B7 B8 -104.3(18) . . . . ?
B1 C3 B7 B9 -2(2) . . . . ?
B1 C3 B7 B10 -63(2) . . . . ?
B1 C3 B8 B3 -33.5(14) . . . . ?
B1 C3 B8 B7 98(2) . . . . ?
B1 C3 B8 B10 56(2) . . . . ?
B1 C3 B8 B12 -2(2) . . . . ?
B1 B3 B8 C3 36.3(17) . . . . ?
B1 B3 B8 B7 -5(2) . . . . ?
B1 B3 B8 B10 -68(2) . . . . ?
B1 B3 B8 B12 -105.5(18) . . . . ?
B1 B3 B12 C1 -37.2(15) . . . . ?
B1 B3 B12 B8 104.5(17) . . . . ?
B1 B3 B12 B10 63(2) . . . . ?
B1 B3 B12 B11 2(2) . . . . ?
B1 B5 B6 C3 30.0(15) . . . . ?
B1 B5 B6 B7 91.6(18) . . . . ?
B1 B5 B6 B9 131.5(17) . . . . ?
B1 B5 B9 B6 -45.2(16) . . . . ?
B1 B5 B9 B7 -8(2) . . . . ?
B1 B5 B9 B10 56(2) . . . . ?
B1 B5 B9 B11 93.4(19) . . . . ?
B1 B5 B11 C1 38.5(15) . . . . ?
B1 B5 B11 B9 -103.0(19) . . . . ?
B1 B5 B11 B10 -64(2) . . . . ?
B1 B5 B11 B12 0(2) . . . . ?
B1 B6 B7 C3 -34.1(16) . . . . ?
B1 B6 B7 B8 0(2) . . . . ?
B1 B6 B7 B9 99.1(18) . . . . ?
B1 B6 B7 B10 63(2) . . . . ?
B1 B6 B9 B5 40.5(15) . . . . ?
B1 B6 B9 B7 -97.4(18) . . . . ?
B1 B6 B9 B10 -59(2) . . . . ?
B1 B6 B9 B11 2(2) . . . . ?
B2 C2 C4 S2 108.3(18) . . . . ?
B2 C2 C4 B4 -144.4(17) . . . . ?
B2 C2 C4 B8 -35.3(16) . . . . ?
B2 C2 C4 B12 -105.8(18) . . . . ?
B2 C2 B4 C4 33.5(16) . . . . ?
B2 C2 B4 B5 -104(2) . . . . ?
B2 C2 B4 B11 -62(2) . . . . ?
B2 C2 B4 B12 -1(2) . . . . ?
B2 C2 B5 B4 106.3(18) . . . . ?
B2 C2 B5 B6 -35.1(18) . . . . ?
B2 C2 B5 B9 7(2) . . . . ?
B2 C2 B5 B11 67(2) . . . . ?
B2 C2 B6 B5 143.5(19) . . . . ?
B2 C2 B6 B7 35.9(17) . . . . ?
B2 C2 B6 B9 100.7(18) . . . . ?
B2 C4 B4 C2 -34.3(16) . . . . ?
B2 C4 B4 B5 3(2) . . . . ?
B2 C4 B4 B11 66.9(19) . . . . ?
B2 C4 B4 B12 105.8(17) . . . . ?
B2 C4 B8 B7 -41.5(17) . . . . ?
B2 C4 B8 B10 -103.8(18) . . . . ?
B2 C4 B8 B12 -141.8(16) . . . . ?
B2 C4 B12 B4 -106.0(17) . . . . ?
B2 C4 B12 B8 35.8(15) . . . . ?
B2 C4 B12 B10 -6(2) . . . . ?
B2 C4 B12 B11 -66.7(19) . . . . ?
B2 B6 B7 B8 34.2(17) . . . . ?
B2 B6 B7 B9 133.2(19) . . . . ?
B2 B6 B7 B10 97(2) . . . . ?
B2 B6 B9 B5 97.3(17) . . . . ?
B2 B6 B9 B7 -40.6(16) . . . . ?
B2 B6 B9 B10 -3(2) . . . . ?
B2 B6 B9 B11 59(2) . . . . ?
B2 B7 B8 C4 39.5(15) . . . . ?
B2 B7 B8 B10 132.1(18) . . . . ?
B2 B7 B8 B12 97.2(16) . . . . ?
B2 B7 B9 B5 7(2) . . . . ?
B2 B7 B9 B6 43.5(17) . . . . ?
B2 B7 B9 B10 -95(2) . . . . ?
B2 B7 B9 B11 -59(2) . . . . ?
B2 B7 B10 B8 -40.3(16) . . . . ?
B2 B7 B10 B9 102.4(19) . . . . ?
B2 B7 B10 B11 65(2) . . . . ?
B2 B7 B10 B12 0(3) . . . . ?
B2 B8 B10 B7 42.2(16) . . . . ?
B2 B8 B10 B9 8(2) . . . . ?
B2 B8 B10 B11 -57(2) . . . . ?
B2 B8 B10 B12 -95.7(17) . . . . ?
B2 B8 B12 C4 -32.1(13) . . . . ?
B2 B8 B12 B4 1.2(17) . . . . ?
B2 B8 B12 B10 100.3(19) . . . . ?
B2 B8 B12 B11 63.5(19) . . . . ?
B3 C1 B1 C3 33.5(16) . . . . ?
B3 C1 B1 B5 137.3(17) . . . . ?
B3 C1 B1 B6 102.8(17) . . . . ?
B3 C1 B5 B1 -36.0(14) . . . . ?
B3 C1 B5 B6 1(2) . . . . ?
B3 C1 B5 B9 64.0(18) . . . . ?
B3 C1 B5 B11 97.5(16) . . . . ?
B3 C1 B11 B5 -99.6(16) . . . . ?
B3 C1 B11 B9 -65(2) . . . . ?
B3 C1 B11 B10 1(2) . . . . ?
B3 C1 B11 B12 38.9(14) . . . . ?
B3 C1 B12 B8 -34.0(12) . . . . ?
B3 C1 B12 B10 -97.0(18) . . . . ?
B3 C1 B12 B11 -134.1(16) . . . . ?
B3 C3 B1 C1 -34.2(16) . . . . ?
B3 C3 B1 B5 -103.9(19) . . . . ?
B3 C3 B1 B6 -136.7(17) . . . . ?
B3 C3 B6 B1 36.8(14) . . . . ?
B3 C3 B6 B5 6(2) . . . . ?
B3 C3 B6 B7 -101(2) . . . . ?
B3 C3 B6 B9 -58.6(19) . . . . ?
B3 C3 B7 B6 97.9(18) . . . . ?
B3 C3 B7 B8 -44.3(16) . . . . ?
B3 C3 B7 B9 58(2) . . . . ?
B3 C3 B7 B10 -3(2) . . . . ?
B3 C3 B8 B7 132.0(18) . . . . ?
B3 C3 B8 B10 89.4(16) . . . . ?
B3 C3 B8 B12 31.8(13) . . . . ?
B3 B1 B5 C1 40.5(16) . . . . ?
B3 B1 B5 B6 -100.8(18) . . . . ?
B3 B1 B5 B9 -59(2) . . . . ?
B3 B1 B5 B11 2(2) . . . . ?
B3 B1 B6 C3 -39.5(16) . . . . ?
B3 B1 B6 B5 104(2) . . . . ?
B3 B1 B6 B7 -4(2) . . . . ?
B3 B1 B6 B9 61(2) . . . . ?
B3 B8 B10 B7 99.8(16) . . . . ?
B3 B8 B10 B9 66.0(18) . . . . ?
B3 B8 B10 B11 1(2) . . . . ?
B3 B8 B10 B12 -38.2(15) . . . . ?
B3 B8 B12 C1 33.3(12) . . . . ?
B3 B8 B12 B10 132.4(18) . . . . ?
B3 B8 B12 B11 95.6(17) . . . . ?
B4 C2 C4 S2 -107.3(16) . . . . ?
B4 C2 C4 B2 144.4(17) . . . . ?
B4 C2 C4 B8 109.1(16) . . . . ?
B4 C2 C4 B12 38.6(15) . . . . ?
B4 C2 B2 C4 -34.2(16) . . . . ?
B4 C2 B2 B6 102.5(18) . . . . ?
B4 C2 B2 B7 67(2) . . . . ?
B4 C2 B2 B8 2(2) . . . . ?
B4 C2 B5 B6 -141.3(17) . . . . ?
B4 C2 B5 B9 -99.1(18) . . . . ?
B4 C2 B5 B11 -39.0(14) . . . . ?
B4 C2 B6 B2 -106.7(17) . . . . ?
B4 C2 B6 B5 36.8(17) . . . . ?
B4 C2 B6 B7 -71(2) . . . . ?
B4 C2 B6 B9 -6(2) . . . . ?
B4 C4 B2 C2 33.6(16) . . . . ?
B4 C4 B2 B6 -5(2) . . . . ?
B4 C4 B2 B7 -65(2) . . . . ?
B4 C4 B2 B8 -108.2(16) . . . . ?
B4 C4 B8 B2 103.3(17) . . . . ?
B4 C4 B8 B7 62(2) . . . . ?
B4 C4 B8 B10 0(2) . . . . ?
B4 C4 B8 B12 -38.5(15) . . . . ?
B4 C4 B12 B8 141.8(14) . . . . ?
B4 C4 B12 B10 100.4(19) . . . . ?
B4 C4 B12 B11 39.3(14) . . . . ?
B4 B5 B6 C2 -34.3(15) . . . . ?
B4 B5 B6 B2 -4(2) . . . . ?
B4 B5 B6 B7 57(2) . . . . ?
B4 B5 B6 B9 97.2(19) . . . . ?
B4 B5 B9 B6 -105.2(18) . . . . ?
B4 B5 B9 B7 -68(2) . . . . ?
B4 B5 B9 B10 -4(2) . . . . ?
B4 B5 B9 B11 33.5(16) . . . . ?
B4 B5 B11 B9 -141.5(18) . . . . ?
B4 B5 B11 B10 -102(2) . . . . ?
B4 B5 B11 B12 -38.7(15) . . . . ?
B4 B11 B12 C4 -38.6(14) . . . . ?
B4 B11 B12 B8 -100.4(17) . . . . ?
B4 B11 B12 B10 -137.6(18) . . . . ?
B5 C1 B1 C3 -104(2) . . . . ?
B5 C1 B1 B3 -137.3(17) . . . . ?
B5 C1 B1 B6 -34.4(16) . . . . ?
B5 C1 B3 C3 3(2) . . . . ?
B5 C1 B3 B1 37.0(15) . . . . ?
B5 C1 B3 B8 -64.4(19) . . . . ?
B5 C1 B3 B12 -103.1(16) . . . . ?
B5 C1 B11 B9 34.3(17) . . . . ?
B5 C1 B11 B10 100(2) . . . . ?
B5 C1 B11 B12 138.5(17) . . . . ?
B5 C1 B12 B3 95.9(16) . . . . ?
B5 C1 B12 B8 61.9(17) . . . . ?
B5 C1 B12 B10 -1(2) . . . . ?
B5 C1 B12 B11 -38.2(16) . . . . ?
B5 C2 C4 S2 -148.4(16) . . . . ?
B5 C2 C4 B2 103(2) . . . . ?
B5 C2 C4 B4 -41.0(17) . . . . ?
B5 C2 C4 B8 68(2) . . . . ?
B5 C2 C4 B12 -2(2) . . . . ?
B5 C2 B2 C4 -103.9(19) . . . . ?
B5 C2 B2 B6 32.9(16) . . . . ?
B5 C2 B2 B7 -3(2) . . . . ?
B5 C2 B2 B8 -68(2) . . . . ?
B5 C2 B4 C4 137.3(17) . . . . ?
B5 C2 B4 B11 42.0(17) . . . . ?
B5 C2 B4 B12 102.8(16) . . . . ?
B5 C2 B6 B2 -143.5(19) . . . . ?
B5 C2 B6 B7 -108(2) . . . . ?
B5 C2 B6 B9 -42.8(17) . . . . ?
B5 B1 B3 C1 -41.0(17) . . . . ?
B5 B1 B3 C3 103(2) . . . . ?
B5 B1 B3 B8 68(2) . . . . ?
B5 B1 B3 B12 -2(2) . . . . ?
B5 B1 B6 C3 -143.5(19) . . . . ?
B5 B1 B6 B7 -108(2) . . . . ?
B5 B1 B6 B9 -42.8(17) . . . . ?
B5 B4 B11 B9 34.3(17) . . . . ?
B5 B4 B11 B10 100(2) . . . . ?
B5 B4 B11 B12 138.5(17) . . . . ?
B5 B4 B12 C4 95.9(16) . . . . ?
B5 B4 B12 B8 61.9(17) . . . . ?
B5 B4 B12 B10 -1(2) . . . . ?
B5 B4 B12 B11 -38.2(16) . . . . ?
B5 B6 B7 C3 -93.7(19) . . . . ?
B5 B6 B7 B2 -93.7(19) . . . . ?
B5 B6 B7 B8 -60(2) . . . . ?
B5 B6 B7 B9 39.4(17) . . . . ?
B5 B6 B7 B10 3(2) . . . . ?
B5 B6 B9 B7 -137.9(19) . . . . ?
B5 B6 B9 B10 -100.0(19) . . . . ?
B5 B6 B9 B11 -38.6(18) . . . . ?
B5 B9 B10 B7 -99.4(19) . . . . ?
B5 B9 B10 B8 -66(2) . . . . ?
B5 B9 B10 B11 39.5(18) . . . . ?
B5 B9 B10 B12 3(3) . . . . ?
B5 B9 B11 C1 -34.6(16) . . . . ?
B5 B9 B11 B4 -34.6(16) . . . . ?
B5 B9 B11 B10 -137(2) . . . . ?
B5 B9 B11 B12 -101(2) . . . . ?
B5 B11 B12 C1 37.5(15) . . . . ?
B5 B11 B12 C4 -1(2) . . . . ?
B5 B11 B12 B3 -1(2) . . . . ?
B5 B11 B12 B4 37.5(15) . . . . ?
B5 B11 B12 B8 -63(2) . . . . ?
B5 B11 B12 B10 -100(2) . . . . ?
B6 C2 C4 S2 149.2(14) . . . . ?
B6 C2 C4 B2 40.9(17) . . . . ?
B6 C2 C4 B4 -103.5(17) . . . . ?
B6 C2 C4 B8 6(2) . . . . ?
B6 C2 C4 B12 -65(2) . . . . ?
B6 C2 B2 C4 -136.7(17) . . . . ?
B6 C2 B2 B7 -35.8(17) . . . . ?
B6 C2 B2 B8 -100.7(19) . . . . ?
B6 C2 B4 C4 102.8(17) . . . . ?
B6 C2 B4 B5 -34.4(16) . . . . ?
B6 C2 B4 B11 8(2) . . . . ?
B6 C2 B4 B12 68.4(17) . . . . ?
B6 C2 B5 B4 141.3(17) . . . . ?
B6 C2 B5 B9 42.3(16) . . . . ?
B6 C2 B5 B11 102.4(19) . . . . ?
B6 C3 B1 C1 102.5(18) . . . . ?
B6 C3 B1 B3 136.7(17) . . . . ?
B6 C3 B1 B5 32.9(16) . . . . ?
B6 C3 B3 C1 -5(2) . . . . ?
B6 C3 B3 B1 -38.9(14) . . . . ?
B6 C3 B3 B8 102.9(17) . . . . ?
B6 C3 B3 B12 65.4(19) . . . . ?
B6 C3 B7 B8 -142.2(19) . . . . ?
B6 C3 B7 B9 -40.4(17) . . . . ?
B6 C3 B7 B10 -101(2) . . . . ?
B6 C3 B8 B3 -99.3(17) . . . . ?
B6 C3 B8 B7 32.7(17) . . . . ?
B6 C3 B8 B10 -10(2) . . . . ?
B6 C3 B8 B12 -67.5(17) . . . . ?
B6 B1 B3 C1 -103.5(17) . . . . ?
B6 B1 B3 C3 40.9(17) . . . . ?
B6 B1 B3 B8 6(2) . . . . ?
B6 B1 B3 B12 -65(2) . . . . ?
B6 B1 B5 C1 141.3(17) . . . . ?
B6 B1 B5 B9 42.3(16) . . . . ?
B6 B1 B5 B11 102.4(19) . . . . ?
B6 B2 B7 B8 -142.2(19) . . . . ?
B6 B2 B7 B9 -40.4(17) . . . . ?
B6 B2 B7 B10 -101(2) . . . . ?
B6 B2 B8 C4 -99.3(17) . . . . ?
B6 B2 B8 B7 32.7(17) . . . . ?
B6 B2 B8 B10 -10(2) . . . . ?
B6 B2 B8 B12 -67.5(17) . . . . ?
B6 B5 B9 B7 36.9(17) . . . . ?
B6 B5 B9 B10 101(2) . . . . ?
B6 B5 B9 B11 138.6(19) . . . . ?
B6 B5 B11 C1 105.4(18) . . . . ?
B6 B5 B11 B4 105.4(18) . . . . ?
B6 B5 B11 B9 -36.2(16) . . . . ?
B6 B5 B11 B10 3(2) . . . . ?
B6 B5 B11 B12 67(2) . . . . ?
B6 B7 B8 C3 -36.6(18) . . . . ?
B6 B7 B8 C4 3(2) . . . . ?
B6 B7 B8 B2 -36.6(18) . . . . ?
B6 B7 B8 B3 3(2) . . . . ?
B6 B7 B8 B10 95(2) . . . . ?
B6 B7 B8 B12 61(2) . . . . ?
B6 B7 B9 B5 -36.9(16) . . . . ?
B6 B7 B9 B10 -138.4(17) . . . . ?
B6 B7 B9 B11 -102.7(19) . . . . ?
B6 B7 B10 B8 -106.9(18) . . . . ?
B6 B7 B10 B9 35.8(16) . . . . ?
B6 B7 B10 B11 -1(3) . . . . ?
B6 B7 B10 B12 -67(3) . . . . ?
B6 B9 B10 B7 -36.9(16) . . . . ?
B6 B9 B10 B8 -3(2) . . . . ?
B6 B9 B10 B11 102(2) . . . . ?
B6 B9 B10 B12 66(2) . . . . ?
B6 B9 B11 C1 2(2) . . . . ?
B6 B9 B11 B4 2(2) . . . . ?
B6 B9 B11 B5 37.0(18) . . . . ?
B6 B9 B11 B10 -100(2) . . . . ?
B6 B9 B11 B12 -64(2) . . . . ?
B7 C3 B1 C1 67(2) . . . . ?
B7 C3 B1 B3 101.0(19) . . . . ?
B7 C3 B1 B5 -3(2) . . . . ?
B7 C3 B1 B6 -35.8(17) . . . . ?
B7 C3 B3 C1 -65(2) . . . . ?
B7 C3 B3 B1 -98.6(19) . . . . ?
B7 C3 B3 B8 43.3(16) . . . . ?
B7 C3 B3 B12 6(2) . . . . ?
B7 C3 B6 B1 138(2) . . . . ?
B7 C3 B6 B5 107(2) . . . . ?
B7 C3 B6 B9 42.6(18) . . . . ?
B7 C3 B8 B3 -132.0(18) . . . . ?
B7 C3 B8 B10 -42.6(17) . . . . ?
B7 C3 B8 B12 -100.2(17) . . . . ?
B7 B2 B6 C2 138(2) . . . . ?
B7 B2 B6 B5 107(2) . . . . ?
B7 B2 B6 B9 42.6(18) . . . . ?
B7 B2 B8 C4 -132.0(18) . . . . ?
B7 B2 B8 B10 -42.6(17) . . . . ?
B7 B2 B8 B12 -100.2(17) . . . . ?
B7 B6 B9 B5 137.9(19) . . . . ?
B7 B6 B9 B10 37.9(17) . . . . ?
B7 B6 B9 B11 99(2) . . . . ?
B7 B8 B10 B9 -33.8(17) . . . . ?
B7 B8 B10 B11 -99(2) . . . . ?
B7 B8 B10 B12 -138.0(19) . . . . ?
B7 B8 B12 C1 -61.5(16) . . . . ?
B7 B8 B12 C4 -94.8(15) . . . . ?
B7 B8 B12 B3 -94.8(15) . . . . ?
B7 B8 B12 B4 -61.5(16) . . . . ?
B7 B8 B12 B10 37.6(18) . . . . ?
B7 B8 B12 B11 1(2) . . . . ?
B7 B9 B10 B8 33.5(17) . . . . ?
B7 B9 B10 B11 138.9(19) . . . . ?
B7 B9 B10 B12 103(2) . . . . ?
B7 B9 B11 C1 65(2) . . . . ?
B7 B9 B11 B4 65(2) . . . . ?
B7 B9 B11 B5 99.7(19) . . . . ?
B7 B9 B11 B10 -37.3(19) . . . . ?
B7 B9 B11 B12 -2(2) . . . . ?
B7 B10 B11 C1 -65(2) . . . . ?
B7 B10 B11 B4 -65(2) . . . . ?
B7 B10 B11 B5 -1(3) . . . . ?
B7 B10 B11 B9 36.8(18) . . . . ?
B7 B10 B11 B12 -104(2) . . . . ?
B7 B10 B12 C1 63(3) . . . . ?
B7 B10 B12 C4 3(3) . . . . ?
B7 B10 B12 B3 3(3) . . . . ?
B7 B10 B12 B4 63(3) . . . . ?
B7 B10 B12 B8 -38.0(19) . . . . ?
B7 B10 B12 B11 100(2) . . . . ?
B8 C3 B1 C1 2(2) . . . . ?
B8 C3 B1 B3 36.0(16) . . . . ?
B8 C3 B1 B5 -68(2) . . . . ?
B8 C3 B1 B6 -100.7(19) . . . . ?
B8 C3 B3 C1 -108.2(16) . . . . ?
B8 C3 B3 B1 -141.8(17) . . . . ?
B8 C3 B3 B12 -37.5(15) . . . . ?
B8 C3 B6 B1 103.4(18) . . . . ?
B8 C3 B6 B5 72.3(19) . . . . ?
B8 C3 B6 B7 -34.5(18) . . . . ?
B8 C3 B6 B9 8(2) . . . . ?
B8 C3 B7 B6 142.2(19) . . . . ?
B8 C3 B7 B9 102(2) . . . . ?
B8 C3 B7 B10 41.0(18) . . . . ?
B8 C4 B2 C2 141.8(17) . . . . ?
B8 C4 B2 B6 102.9(17) . . . . ?
B8 C4 B2 B7 43.3(16) . . . . ?
B8 C4 B4 C2 -101.4(17) . . . . ?
B8 C4 B4 B5 -64.4(19) . . . . ?
B8 C4 B4 B11 0(2) . . . . ?
B8 C4 B4 B12 38.7(14) . . . . ?
B8 C4 B12 B4 -141.8(14) . . . . ?
B8 C4 B12 B10 -41.3(18) . . . . ?
B8 C4 B12 B11 -102.5(15) . . . . ?
B8 B2 B6 C2 103.4(18) . . . . ?
B8 B2 B6 B5 72.3(19) . . . . ?
B8 B2 B6 B7 -34.5(18) . . . . ?
B8 B2 B6 B9 8(2) . . . . ?
B8 B2 B7 B6 142.2(19) . . . . ?
B8 B2 B7 B9 102(2) . . . . ?
B8 B2 B7 B10 41.0(18) . . . . ?
B8 B3 B12 C1 -141.8(14) . . . . ?
B8 B3 B12 B10 -41.3(18) . . . . ?
B8 B3 B12 B11 -102.5(15) . . . . ?
B8 B7 B9 B5 68(2) . . . . ?
B8 B7 B9 B6 105.0(18) . . . . ?
B8 B7 B9 B10 -33.5(16) . . . . ?
B8 B7 B9 B11 2(2) . . . . ?
B8 B7 B10 B9 142.7(18) . . . . ?
B8 B7 B10 B11 106(2) . . . . ?
B8 B7 B10 B12 40(2) . . . . ?
B8 B10 B11 C1 -1(3) . . . . ?
B8 B10 B11 B4 -1(3) . . . . ?
B8 B10 B11 B5 62(2) . . . . ?
B8 B10 B11 B9 100(2) . . . . ?
B8 B10 B11 B12 -40.6(19) . . . . ?
B8 B10 B12 C1 101.1(17) . . . . ?
B8 B10 B12 C4 41.1(15) . . . . ?
B8 B10 B12 B3 41.1(15) . . . . ?
B8 B10 B12 B4 101.1(17) . . . . ?
B8 B10 B12 B11 138.3(18) . . . . ?
B9 B5 B6 C2 -131.5(17) . . . . ?
B9 B5 B6 C3 -101.5(17) . . . . ?
B9 B5 B6 B1 -131.5(17) . . . . ?
B9 B5 B6 B2 -101.5(17) . . . . ?
B9 B5 B6 B7 -39.9(17) . . . . ?
B9 B5 B11 C1 141.5(18) . . . . ?
B9 B5 B11 B4 141.5(18) . . . . ?
B9 B5 B11 B10 39.4(18) . . . . ?
B9 B5 B11 B12 102.8(19) . . . . ?
B9 B6 B7 C3 -133.2(19) . . . . ?
B9 B6 B7 B2 -133.2(19) . . . . ?
B9 B6 B7 B8 -99(2) . . . . ?
B9 B6 B7 B10 -36.1(17) . . . . ?
B9 B7 B8 C3 -99(2) . . . . ?
B9 B7 B8 C4 -60(2) . . . . ?
B9 B7 B8 B2 -99(2) . . . . ?
B9 B7 B8 B3 -60(2) . . . . ?
B9 B7 B8 B10 33.1(17) . . . . ?
B9 B7 B8 B12 -2(2) . . . . ?
B9 B7 B10 B8 -142.7(18) . . . . ?
B9 B7 B10 B11 -37.0(19) . . . . ?
B9 B7 B10 B12 -102(2) . . . . ?
B9 B10 B11 C1 -101.6(19) . . . . ?
B9 B10 B11 B4 -101.6(19) . . . . ?
B9 B10 B11 B5 -38.1(17) . . . . ?
B9 B10 B11 B12 -141(2) . . . . ?
B9 B10 B12 C1 -1(3) . . . . ?
B9 B10 B12 C4 -61(2) . . . . ?
B9 B10 B12 B3 -61(2) . . . . ?
B9 B10 B12 B4 -1(3) . . . . ?
B9 B10 B12 B8 -102(2) . . . . ?
B9 B10 B12 B11 35.8(19) . . . . ?
B9 B11 B12 C1 101.0(19) . . . . ?
B9 B11 B12 C4 62(2) . . . . ?
B9 B11 B12 B3 62(2) . . . . ?
B9 B11 B12 B4 101.0(19) . . . . ?
B9 B11 B12 B8 1(2) . . . . ?
B9 B11 B12 B10 -36.5(19) . . . . ?
B10 B7 B8 C3 -132.1(18) . . . . ?
B10 B7 B8 C4 -92.6(16) . . . . ?
B10 B7 B8 B2 -132.1(18) . . . . ?
B10 B7 B8 B3 -92.6(16) . . . . ?
B10 B7 B8 B12 -35.0(15) . . . . ?
B10 B7 B9 B5 101.5(18) . . . . ?
B10 B7 B9 B6 138.4(17) . . . . ?
B10 B7 B9 B11 35.7(16) . . . . ?
B10 B8 B12 C1 -99.1(18) . . . . ?
B10 B8 B12 C4 -132.4(18) . . . . ?
B10 B8 B12 B3 -132.4(18) . . . . ?
B10 B8 B12 B4 -99.1(18) . . . . ?
B10 B8 B12 B11 -36.8(17) . . . . ?
B10 B9 B11 C1 102(2) . . . . ?
B10 B9 B11 B4 102(2) . . . . ?
B10 B9 B11 B5 137(2) . . . . ?
B10 B9 B11 B12 35.5(18) . . . . ?
B10 B11 B12 C1 137.6(18) . . . . ?
B10 B11 B12 C4 99.0(17) . . . . ?
B10 B11 B12 B3 99.0(17) . . . . ?
B10 B11 B12 B4 137.6(18) . . . . ?
B10 B11 B12 B8 37.1(16) . . . . ?
B11 C1 B1 C3 -62(2) . . . . ?
B11 C1 B1 B3 -95.3(16) . . . . ?
B11 C1 B1 B5 42.0(17) . . . . ?
B11 C1 B1 B6 8(2) . . . . ?
B11 C1 B3 C3 66.9(19) . . . . ?
B11 C1 B3 B1 101.2(16) . . . . ?
B11 C1 B3 B8 0(2) . . . . ?
B11 C1 B3 B12 -38.9(14) . . . . ?
B11 C1 B5 B1 -133.5(18) . . . . ?
B11 C1 B5 B6 -96(2) . . . . ?
B11 C1 B5 B9 -33.5(16) . . . . ?
B11 C1 B12 B3 134.1(16) . . . . ?
B11 C1 B12 B8 100.1(15) . . . . ?
B11 C1 B12 B10 37.1(18) . . . . ?
B11 B4 B5 C2 -133.5(18) . . . . ?
B11 B4 B5 B6 -96(2) . . . . ?
B11 B4 B5 B9 -33.5(16) . . . . ?
B11 B4 B12 C4 134.1(16) . . . . ?
B11 B4 B12 B8 100.1(15) . . . . ?
B11 B4 B12 B10 37.1(18) . . . . ?
B11 B5 B6 C2 -95.7(18) . . . . ?
B11 B5 B6 C3 -66(2) . . . . ?
B11 B5 B6 B1 -95.7(18) . . . . ?
B11 B5 B6 B2 -66(2) . . . . ?
B11 B5 B6 B7 -4(2) . . . . ?
B11 B5 B6 B9 35.8(16) . . . . ?
B11 B5 B9 B6 -138.6(19) . . . . ?
B11 B5 B9 B7 -102(2) . . . . ?
B11 B5 B9 B10 -37.2(19) . . . . ?
B11 B9 B10 B7 -138.9(19) . . . . ?
B11 B9 B10 B8 -105.4(18) . . . . ?
B11 B9 B10 B12 -36.2(19) . . . . ?
B11 B10 B12 C1 -37.1(16) . . . . ?
B11 B10 B12 C4 -97.1(18) . . . . ?
B11 B10 B12 B3 -97.1(18) . . . . ?
B11 B10 B12 B4 -37.1(16) . . . . ?
B11 B10 B12 B8 -138.3(18) . . . . ?
B12 C1 B1 C3 -1(2) . . . . ?
B12 C1 B1 B3 -34.4(13) . . . . ?
B12 C1 B1 B5 102.8(16) . . . . ?
B12 C1 B1 B6 68.4(17) . . . . ?
B12 C1 B3 C3 105.8(17) . . . . ?
B12 C1 B3 B1 140.1(15) . . . . ?
B12 C1 B3 B8 38.7(14) . . . . ?
B12 C1 B5 B1 -97.0(17) . . . . ?
B12 C1 B5 B6 -60(2) . . . . ?
B12 C1 B5 B9 3(2) . . . . ?
B12 C1 B5 B11 36.5(16) . . . . ?
B12 C1 B11 B5 -138.5(17) . . . . ?
B12 C1 B11 B9 -104.1(19) . . . . ?
B12 C1 B11 B10 -38.0(17) . . . . ?
B12 C4 B2 C2 104.3(18) . . . . ?
B12 C4 B2 B6 65.4(19) . . . . ?
B12 C4 B2 B7 6(2) . . . . ?
B12 C4 B2 B8 -37.5(15) . . . . ?
B12 C4 B4 C2 -140.1(15) . . . . ?
B12 C4 B4 B5 -103.1(16) . . . . ?
B12 C4 B4 B11 -38.9(14) . . . . ?
B12 C4 B8 B2 141.8(16) . . . . ?
B12 C4 B8 B7 100.3(16) . . . . ?
B12 C4 B8 B10 38.0(15) . . . . ?
B12 B3 B8 C3 141.8(16) . . . . ?
B12 B3 B8 B7 100.3(16) . . . . ?
B12 B3 B8 B10 38.0(15) . . . . ?
B12 B4 B5 C2 -97.0(17) . . . . ?
B12 B4 B5 B6 -60(2) . . . . ?
B12 B4 B5 B9 3(2) . . . . ?
B12 B4 B5 B11 36.5(16) . . . . ?
B12 B4 B11 B5 -138.5(17) . . . . ?
B12 B4 B11 B9 -104.1(19) . . . . ?
B12 B4 B11 B10 -38.0(17) . . . . ?
B12 B8 B10 B7 138.0(19) . . . . ?
B12 B8 B10 B9 104.2(19) . . . . ?
B12 B8 B10 B11 39.2(17) . . . . ?
B12 B10 B11 C1 39.3(17) . . . . ?
B12 B10 B11 B4 39.3(17) . . . . ?
B12 B10 B11 B5 103(2) . . . . ?
B12 B10 B11 B9 141(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 -0.003 -0.002 0.000 2799 962 'around 40 CH2Cl2+MeCN '

_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 2.942
_oxdiff_exptl_absorpt_empirical_full_min 0.509
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.611(4)
2 0.389(4)

