# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_bpp-1_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 1902904'
loop_
_audit_author_name
_audit_author_address
'Bertram Peters'
;Philipps-Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C4 H12 O4 S20 Sn10, 2(C9 H17 N2), 2(B0.5 F2), C5 H6 N2, 0.5(C6 H7 N2), 0.5(C6 H8 N2), 0.5(C5 H8 N2), 0.25(C3 N2)'
_chemical_formula_sum            'C36.25 H63.50 B F4 N9.50 O4 S20 Sn10'
_chemical_formula_weight         2611.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.727(4)
_cell_length_b                   35.611(7)
_cell_length_c                   31.733(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20032(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    679
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      1.15
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.430
_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.4361
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             9924
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          0.0914
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            152311
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.283
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5781
_reflns_number_total             20058
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.749
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.645
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         20058
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      0.645
_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)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1463
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F04A-B05E
 1.4 with sigma of 0.02
 B05E-F04F
 1.4 with sigma of 0.02
 F03T-B05E
 1.4 with sigma of 0.02
 C9E-N2E
 1.47 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(CI) = Uanis(CIII) = Uanis(CII) = Uanis(CIV)
Uanis(C7) = Uanis(C6)
Uanis(C5A) = Uanis(C6A)
Uanis(C2) = Uanis(C3)
4. Others
 Fixed Sof: H9BB(0.5) H9BC(0.5) H8BB(0.5) H8BC(0.5) H9DA(0.5) H9DB(0.5)
 H9DC(0.5) H8DB(0.5) H8DC(0.5) H8CB(0.5) H8CC(0.5) H9CB(0.5) H9CC(0.5)
 C1F(0.25) N1F(0.25) C3F(0.25) C2F(0.25) N2F(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C5A(H5AA,H5AB), C6A(H6AA,H6AB),
 C4A(H4AA,H4AB)
5.b Me refined with riding coordinates:
 CIV(HIVA,HIVB,HIVC), C8E(H8EA,H8EB,H8EC), C9E(H9EA,H9EB,H9EC), C9B(H9BA,H9BB,
 H9BC), C8B(H8BA,H8BB,H8BC), C8D(H8DA,H8DB,H8DC), C8C(H8CA,H8CB,H8CC), C9C(H9CA,
 H9CB,H9CC)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C2A(H2A), C3A(H3A), C3B(H3B), C3D(H3D), C2D(H2D), C2C(H2C),
 C3C(H3C)
5.d Fitted pentagon refined as free rotating group:
 C1F(N1F,C3F,C2F,N2F), N1E(C1E,N2E,C2E,C3E)
5.e Idealised Me refined as rotating group:
 CIII(HIIA,HIIB,HIIC), CII(HIID,HIIE,HIIF), CI(HIA,HIB,HIC), C8(H8A,H8B,H8C),
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,H8AC),
 C7A(H7AA,H7AB,H7AC), C9D(H9DA,H9DB,H9DC)
;
_atom_sites_solution_hydrogens   geom
_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
Sn9 Sn 0.25513(7) 0.04166(2) 0.02048(2) 0.05067(19) Uani 1 1 d . . . . .
Sn5 Sn 0.35424(6) 0.12866(3) 0.02172(3) 0.0520(3) Uani 1 1 d . . . . .
Sn6 Sn 0.15214(6) 0.06958(3) 0.11233(3) 0.0492(3) Uani 1 1 d . . . . .
Sn7 Sn 0.15237(6) 0.12754(3) 0.01974(3) 0.0519(3) Uani 1 1 d . . . . .
Sn1 Sn 0.44922(6) 0.15842(3) 0.11390(3) 0.0591(3) Uani 1 1 d . . . . .
Sn3 Sn 0.05213(6) 0.15542(3) 0.11038(3) 0.0619(3) Uani 1 1 d . . . . .
Sn8 Sn 0.25465(8) -0.01530(2) 0.11177(2) 0.0587(2) Uani 1 1 d . . . . .
Sn4 Sn 0.35382(6) 0.07086(3) 0.11302(3) 0.0480(3) Uani 1 1 d . . . . .
Sn2 Sn 0.25040(7) 0.15723(2) 0.11269(2) 0.04695(17) Uani 1 1 d . . . . .
Sn10 Sn 0.25883(9) 0.09962(2) -0.07084(2) 0.0664(3) Uani 1 1 d . . . . .
S15 S 0.3938(2) 0.05918(11) 0.03535(11) 0.0551(10) Uani 1 1 d . . . . .
S2 S 0.3505(2) 0.19620(11) 0.14340(11) 0.0537(10) Uani 1 1 d . . . . .
S11 S 0.3702(2) 0.00740(12) 0.14265(11) 0.0597(11) Uani 1 1 d . . . . .
S18 S 0.2557(3) -0.02576(7) 0.03681(8) 0.0623(8) Uani 1 1 d . . . . .
S6 S 0.2503(3) 0.18033(7) 0.03438(7) 0.0533(6) Uani 1 1 d . . . . .
S13 S 0.3747(3) 0.13157(12) -0.05461(11) 0.0655(12) Uani 1 1 d . . . . .
S12 S 0.1400(2) 0.00663(11) 0.14347(11) 0.0582(10) Uani 1 1 d . . . . .
S9 S 0.0324(2) 0.09423(13) 0.14118(12) 0.0663(12) Uani 1 1 d . . . . .
S3 S 0.1461(2) 0.19468(12) 0.14295(11) 0.0602(11) Uani 1 1 d . . . . .
S8 S 0.4701(2) 0.16448(13) 0.03911(12) 0.0656(11) Uani 1 1 d . . . . .
S10 S 0.0340(2) 0.15966(13) 0.03561(12) 0.0657(11) Uani 1 1 d . . . . .
S14 S 0.1423(3) 0.13213(13) -0.05757(11) 0.0696(12) Uani 1 1 d . . . . .
S20 S 0.2811(2) 0.10430(11) -0.14646(10) 0.0726(11) Uani 1 1 d . . . . .
S4 S -0.0576(3) 0.18985(17) 0.13652(16) 0.1040(18) Uani 1 1 d . . . . .
S5 S 0.2517(2) 0.09943(7) 0.16334(6) 0.0468(6) Uani 1 1 d . . . . .
S19 S 0.2555(3) 0.03346(7) -0.05677(7) 0.0622(8) Uani 1 1 d . . . . .
S16 S 0.1129(2) 0.05804(12) 0.03388(11) 0.0578(10) Uani 1 1 d . . . . .
S7 S 0.4703(2) 0.09705(12) 0.14314(11) 0.0579(10) Uani 1 1 d . . . . .
S17 S 0.2475(4) -0.07998(9) 0.13768(10) 0.0979(13) Uani 1 1 d . . . . .
S1 S 0.5559(3) 0.19415(16) 0.14282(16) 0.0966(17) Uani 1 1 d . . . . .
O2 O 0.1651(5) 0.1238(3) 0.0856(2) 0.046(2) Uani 1 1 d . . . . .
O3 O 0.2544(6) 0.05027(17) 0.08646(18) 0.0491(17) Uani 1 1 d . . . . .
O1 O 0.3369(5) 0.1243(2) 0.0877(2) 0.049(2) Uani 1 1 d . . . . .
O4 O 0.2533(6) 0.09950(18) 0.00890(17) 0.0518(17) Uani 1 1 d . . . . .
CIII C 0.3084(12) -0.1005(7) 0.1051(8) 0.151(5) Uani 1 1 d . . . . .
HIIA H 0.281160 -0.110946 0.080944 0.227 Uiso 1 1 calc GR . . . .
HIIB H 0.334662 -0.120810 0.120027 0.227 Uiso 1 1 calc GR . . . .
HIIC H 0.345241 -0.081995 0.095307 0.227 Uiso 1 1 calc GR . . . .
CII C -0.1320(12) 0.1692(7) 0.1047(8) 0.151(5) Uani 1 1 d . . . . .
HIID H -0.113258 0.164926 0.076003 0.227 Uiso 1 1 calc GR . . . .
HIIE H -0.175228 0.186336 0.103708 0.227 Uiso 1 1 calc GR . . . .
HIIF H -0.147597 0.145248 0.117084 0.227 Uiso 1 1 calc GR . . . .
CIV C 0.2215(12) 0.0706(7) -0.1642(7) 0.151(5) Uani 1 1 d . . . . .
HIVA H 0.224464 0.069229 -0.195015 0.227 Uiso 1 1 calc R . . . .
HIVB H 0.235810 0.046307 -0.152103 0.227 Uiso 1 1 calc R . . . .
HIVC H 0.169786 0.076779 -0.155790 0.227 Uiso 1 1 calc R . . . .
CI C 0.6323(12) 0.1658(7) 0.1230(8) 0.151(5) Uani 1 1 d . . . . .
HIA H 0.624025 0.160529 0.093035 0.227 Uiso 1 1 calc GR . . . .
HIB H 0.634289 0.142070 0.138657 0.227 Uiso 1 1 calc GR . . . .
HIC H 0.680019 0.179281 0.126532 0.227 Uiso 1 1 calc GR . . . .
N1 N 0.4173(8) -0.0117(5) -0.0958(4) 0.076(4) Uani 1 1 d . . . . .
N2 N 0.4453(8) 0.0354(4) -0.1303(4) 0.077(4) Uani 1 1 d . . . . .
C1 C 0.4548(10) 0.0201(5) -0.0945(4) 0.067(5) Uani 1 1 d . . . . .
C3 C 0.3792(11) -0.0164(7) -0.1350(5) 0.094(5) Uani 1 1 d . . . . .
H3 H 0.348862 -0.036840 -0.144207 0.112 Uiso 1 1 calc R . . . .
C8 C 0.5010(9) 0.0332(5) -0.0588(4) 0.064(4) Uani 1 1 d . . . . .
H8A H 0.473753 0.052915 -0.043530 0.096 Uiso 1 1 calc GR . . . .
H8B H 0.548842 0.043274 -0.069350 0.096 Uiso 1 1 calc GR . . . .
H8C H 0.511092 0.012141 -0.039721 0.096 Uiso 1 1 calc GR . . . .
C2 C 0.3967(11) 0.0151(6) -0.1556(5) 0.094(5) Uani 1 1 d . . . . .
H2 H 0.379050 0.022226 -0.182652 0.112 Uiso 1 1 calc R . . . .
C4 C 0.4119(10) -0.0379(6) -0.0604(7) 0.104(7) Uani 1 1 d . . . . .
H4A H 0.404683 -0.023334 -0.034186 0.124 Uiso 1 1 calc R . . . .
H4B H 0.460345 -0.051574 -0.057912 0.124 Uiso 1 1 calc R . . . .
C5 C 0.3461(11) -0.0675(5) -0.0642(6) 0.103(6) Uani 1 1 d . . . . .
H5A H 0.296826 -0.054493 -0.063322 0.124 Uiso 1 1 calc R . . . .
H5B H 0.349998 -0.080915 -0.091470 0.124 Uiso 1 1 calc R . . . .
C6 C 0.3510(13) -0.0959(6) -0.0278(7) 0.129(6) Uani 1 1 d . . . . .
H6A H 0.395312 -0.112520 -0.031542 0.155 Uiso 1 1 calc R . . . .
H6B H 0.356279 -0.082589 -0.000545 0.155 Uiso 1 1 calc R . . . .
C7 C 0.2791(12) -0.1188(5) -0.0282(7) 0.129(6) Uani 1 1 d . . . . .
H7A H 0.272040 -0.129877 -0.056184 0.194 Uiso 1 1 calc GR . . . .
H7B H 0.236210 -0.102496 -0.021565 0.194 Uiso 1 1 calc GR . . . .
H7C H 0.282591 -0.138838 -0.007118 0.194 Uiso 1 1 calc GR . . . .
C9 C 0.4797(11) 0.0733(5) -0.1424(4) 0.101(6) Uani 1 1 d . . . . .
H9A H 0.461384 0.092722 -0.123013 0.151 Uiso 1 1 calc GR . . . .
H9B H 0.464830 0.079764 -0.171264 0.151 Uiso 1 1 calc GR . . . .
H9C H 0.534774 0.071802 -0.140658 0.151 Uiso 1 1 calc GR . . . .
F03T F 0.1926(7) -0.0004(3) -0.250000 0.079(3) Uiso 1 2 d DS T P . .
F04A F 0.3234(10) 0.0188(5) -0.250000 0.136(6) Uiso 1 2 d DS T P . .
F04F F 0.2732(9) -0.0357(4) -0.2151(4) 0.191(6) Uiso 1 1 d D . . . .
F04T F 0.3771(10) 0.1521(5) -0.250000 0.139(6) Uiso 1 2 d S T P . .
F040 F 0.4220(8) 0.0951(4) -0.250000 0.111(4) Uiso 1 2 d S T P . .
F049 F 0.4898(6) 0.1381(3) -0.2149(3) 0.118(3) Uiso 1 1 d . . . . .
B05E B 0.2693(9) -0.0118(5) -0.250000 0.070(6) Uiso 1 2 d DS T P . .
B40 B 0.4507(14) 0.1302(7) -0.250000 0.066(6) Uiso 1 2 d S T P . .
N2A N 0.1085(9) -0.0206(5) -0.1279(5) 0.090(5) Uani 1 1 d . . . . .
N1A N 0.0366(9) 0.0177(5) -0.0976(4) 0.083(4) Uani 1 1 d . . . . .
C9A C 0.1611(13) -0.0533(7) -0.1349(6) 0.126(8) Uani 1 1 d . . . . .
H9AA H 0.195125 -0.055746 -0.110697 0.189 Uiso 1 1 calc GR . . . .
H9AB H 0.190759 -0.048983 -0.160494 0.189 Uiso 1 1 calc GR . . . .
H9AC H 0.131626 -0.076412 -0.138031 0.189 Uiso 1 1 calc GR . . . .
C8A C 0.0911(11) -0.0341(6) -0.0515(5) 0.101(7) Uani 1 1 d . . . . .
H8AA H 0.134741 -0.050825 -0.054241 0.151 Uiso 1 1 calc GR . . . .
H8AB H 0.046136 -0.049027 -0.044792 0.151 Uiso 1 1 calc GR . . . .
H8AC H 0.100272 -0.015978 -0.028879 0.151 Uiso 1 1 calc GR . . . .
C2A C 0.0871(13) 0.0034(7) -0.1581(6) 0.111(8) Uani 1 1 d . . . . .
H2A H 0.101336 0.002582 -0.186903 0.133 Uiso 1 1 calc R . . . .
C3A C 0.0429(12) 0.0281(7) -0.1402(5) 0.113(8) Uani 1 1 d . . . . .
H3A H 0.019591 0.049046 -0.153434 0.136 Uiso 1 1 calc R . . . .
C5A C -0.0368(11) 0.0737(5) -0.0774(6) 0.106(4) Uani 1 1 d . . . . .
H5AA H -0.072260 0.070988 -0.101286 0.127 Uiso 1 1 calc R . . . .
H5AB H 0.007021 0.088408 -0.087569 0.127 Uiso 1 1 calc R . . . .
C1A C 0.0789(10) -0.0137(7) -0.0920(6) 0.085(6) Uani 1 1 d . . . . .
C6A C -0.0761(11) 0.0962(5) -0.0424(6) 0.106(4) Uani 1 1 d . . . . .
H6AA H -0.117724 0.080487 -0.031321 0.127 Uiso 1 1 calc R . . . .
H6AB H -0.039377 0.099417 -0.019151 0.127 Uiso 1 1 calc R . . . .
C7A C -0.1076(11) 0.1335(6) -0.0520(7) 0.120(7) Uani 1 1 d . . . . .
H7AA H -0.151486 0.130642 -0.070575 0.181 Uiso 1 1 calc GR . . . .
H7AB H -0.069280 0.148789 -0.066138 0.181 Uiso 1 1 calc GR . . . .
H7AC H -0.123156 0.145793 -0.025812 0.181 Uiso 1 1 calc GR . . . .
C4A C -0.0103(12) 0.0361(5) -0.0650(5) 0.090(6) Uani 1 1 d . . . . .
H4AA H -0.054550 0.020040 -0.059040 0.108 Uiso 1 1 calc R . . . .
H4AB H 0.019467 0.038255 -0.038743 0.108 Uiso 1 1 calc R . . . .
C8E C 0.3764(9) 0.2374(4) -0.0502(5) 0.084(5) Uiso 1 1 d . . . . .
H8EA H 0.322963 0.242447 -0.044662 0.126 Uiso 1 1 calc R . . . .
H8EB H 0.396509 0.220989 -0.028066 0.126 Uiso 1 1 calc R . . . .
H8EC H 0.404451 0.261115 -0.050336 0.126 Uiso 1 1 calc R . . . .
C9E C 0.5326(13) 0.2185(10) -0.0731(9) 0.226(15) Uiso 1 1 d D . . . .
H9EA H 0.577235 0.209802 -0.088474 0.338 Uiso 1 1 calc R . . . .
H9EB H 0.537218 0.245420 -0.067357 0.338 Uiso 1 1 calc R . . . .
H9EC H 0.528481 0.204774 -0.046407 0.338 Uiso 1 1 calc R . . . .
N2B N 0.4123(12) 0.0249(6) 0.250000 0.089(5) Uiso 1 2 d S T P . .
N1B N 0.3964(15) -0.0351(7) 0.250000 0.118(7) Uiso 1 2 d S T P . .
C9B C 0.3912(17) 0.0656(8) 0.250000 0.115(9) Uiso 1 2 d S T P . .
H9BA H 0.437141 0.080982 0.250000 0.173 Uiso 0.5 1 calc RS T P A -1
H9BB H 0.361417 0.071300 0.224784 0.173 Uiso 0.5 1 calc R . . A -1
H9BC H 0.361417 0.071300 0.275216 0.173 Uiso 0.5 1 calc R . . A -1
C1B C 0.3656(14) -0.0006(7) 0.250000 0.079(6) Uiso 1 2 d S T P . .
C2B C 0.4797(14) 0.0116(7) 0.250000 0.082(6) Uiso 1 2 d S T P . .
C3B C 0.4710(15) -0.0273(7) 0.250000 0.089(7) Uiso 1 2 d S T P . .
H3B H 0.510697 -0.045230 0.250000 0.106 Uiso 1 2 calc RS T P . .
C4B C 0.339(3) -0.0642(15) 0.250000 0.212(19) Uiso 1 2 d S T P . .
C8B C 0.288(2) 0.0132(13) 0.250000 0.211(19) Uiso 1 2 d S T P . .
H8BA H 0.253278 -0.008144 0.250000 0.317 Uiso 0.5 1 calc RS T P B -1
H8BB H 0.279631 0.028497 0.275216 0.317 Uiso 0.5 1 calc R . . B -1
H8BC H 0.279631 0.028497 0.224784 0.317 Uiso 0.5 1 calc R . . B -1
N1D N 0.4094(15) 0.2272(8) 0.250000 0.124(8) Uiso 1 2 d S T P . .
N2D N 0.2992(11) 0.2043(5) 0.250000 0.085(5) Uiso 1 2 d S T P . .
C9D C 0.2316(16) 0.1772(7) 0.250000 0.113(9) Uiso 1 2 d S T P . .
H9DA H 0.239013 0.157972 0.228244 0.170 Uiso 0.5 1 calc GR . . C -1
H9DB H 0.185236 0.191180 0.244120 0.170 Uiso 0.5 1 calc GR . . C -1
H9DC H 0.227571 0.165037 0.277636 0.170 Uiso 0.5 1 calc GR . . C -1
C3D C 0.3627(15) 0.2557(8) 0.250000 0.093(7) Uiso 1 2 d S T P . .
H3D H 0.376678 0.281461 0.250000 0.112 Uiso 1 2 calc RS T P . .
C2D C 0.2926(15) 0.2426(7) 0.250000 0.096(7) Uiso 1 2 d S T P . .
H2D H 0.247224 0.256798 0.250000 0.115 Uiso 1 2 calc RS T P . .
C1D C 0.3687(13) 0.1983(6) 0.250000 0.070(5) Uiso 1 2 d S T P . .
C8D C 0.420(2) 0.1637(12) 0.250000 0.185(17) Uiso 1 2 d S T P . .
H8DA H 0.472666 0.171661 0.250000 0.278 Uiso 0.5 1 calc RS T P D -1
H8DB H 0.409663 0.148616 0.275216 0.278 Uiso 0.5 1 calc R . . D -1
H8DC H 0.409663 0.148616 0.224784 0.278 Uiso 0.5 1 calc R . . D -1
C4D C 0.500(2) 0.2291(12) 0.250000 0.172(14) Uiso 1 2 d S T P . .
N2C N 0.0380(11) 0.0697(5) 0.250000 0.079(5) Uiso 1 2 d S T P . .
N1C N -0.0627(19) 0.1082(9) 0.250000 0.160(10) Uiso 1 2 d S T P . .
C2C C -0.0207(16) 0.0486(8) 0.250000 0.101(8) Uiso 1 2 d S T P . .
H2C H -0.020053 0.021932 0.250000 0.122 Uiso 1 2 calc RS T P . .
C3C C -0.077(2) 0.0676(9) 0.250000 0.126(10) Uiso 1 2 d S T P . .
H3C H -0.125844 0.057205 0.250000 0.151 Uiso 1 2 calc RS T P . .
C8C C 0.064(3) 0.1456(13) 0.250000 0.208(19) Uiso 1 2 d S T P . .
H8CA H 0.029214 0.166901 0.250000 0.313 Uiso 0.5 1 calc RS T P E -1
H8CB H 0.096134 0.146778 0.275216 0.313 Uiso 0.5 1 calc R . . E -1
H8CC H 0.096134 0.146778 0.224784 0.313 Uiso 0.5 1 calc R . . E -1
C1C C 0.0154(15) 0.1053(7) 0.250000 0.090(7) Uiso 1 2 d S T P . .
C9C C 0.125(2) 0.0555(11) 0.250000 0.163(15) Uiso 1 2 d S T P . .
H9CA H 0.158766 0.077340 0.250000 0.245 Uiso 0.5 1 calc RS T P F -1
H9CB H 0.134426 0.040356 0.275216 0.245 Uiso 0.5 1 calc R . . F -1
H9CC H 0.134426 0.040356 0.224784 0.245 Uiso 0.5 1 calc R . . F -1
C1F C 0.0566(14) -0.0714(9) 0.2386(12) 0.083(19) Uiso 0.25 1 d . . . . .
N1F N -0.006(2) -0.0532(7) 0.2578(12) 0.064(12) Uiso 0.25 1 d G . . . .
C3F C -0.0725(14) -0.0721(11) 0.2450(16) 0.099(18) Uiso 0.25 1 d G . . . .
C2F C -0.0513(18) -0.1020(10) 0.2178(14) 0.10(2) Uiso 0.25 1 d G . . . .
N2F N 0.0285(19) -0.1016(8) 0.2139(9) 0.052(9) Uiso 0.25 1 d G . . . .
N1E N 0.3377(5) 0.2051(4) -0.1228(4) 0.123(5) Uiso 1 1 d . . . . .
C1E C 0.3841(7) 0.2194(3) -0.0901(3) 0.088(5) Uiso 1 1 d G . . . .
N2E N 0.4603(6) 0.2112(4) -0.1003(4) 0.126(6) Uiso 1 1 d DG . . . .
C2E C 0.4610(6) 0.1917(4) -0.1394(4) 0.121(7) Uiso 1 1 d G . . . .
C3E C 0.3852(8) 0.1880(3) -0.1533(3) 0.085(5) Uiso 1 1 d G . . . .


_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
Sn9 S15 2.580(4) . ?
Sn9 S18 2.456(3) . ?
Sn9 S19 2.468(2) . ?
Sn9 S16 2.623(5) . ?
Sn9 O3 2.116(6) . ?
Sn9 O4 2.092(6) . ?
Sn5 S15 2.608(4) . ?
Sn5 S6 2.635(4) . ?
Sn5 S13 2.451(4) . ?
Sn5 S8 2.479(4) . ?
Sn5 O1 2.122(8) . ?
Sn5 O4 2.108(10) . ?
Sn6 S12 2.459(4) . ?
Sn6 S9 2.473(4) . ?
Sn6 S5 2.620(4) . ?
Sn6 S16 2.617(4) . ?
Sn6 O2 2.120(9) . ?
Sn6 O3 2.106(10) . ?
Sn7 S6 2.601(4) . ?
Sn7 S10 2.443(5) . ?
Sn7 S14 2.465(4) . ?
Sn7 S16 2.611(4) . ?
Sn7 O2 2.107(8) . ?
Sn7 O4 2.078(10) . ?
Sn1 S2 2.398(4) . ?
Sn1 S8 2.412(4) . ?
Sn1 S7 2.403(4) . ?
Sn1 S1 2.457(5) . ?
Sn1 O1 2.477(9) . ?
Sn3 S9 2.414(5) . ?
Sn3 S3 2.409(5) . ?
Sn3 S10 2.399(4) . ?
Sn3 S4 2.444(5) . ?
Sn3 O2 2.429(9) . ?
Sn8 S11 2.410(5) . ?
Sn8 S18 2.408(3) . ?
Sn8 S12 2.398(4) . ?
Sn8 S17 2.449(3) . ?
Sn8 O3 2.469(6) . ?
Sn4 S15 2.598(4) . ?
Sn4 S11 2.465(4) . ?
Sn4 S5 2.620(4) . ?
Sn4 S7 2.458(4) . ?
Sn4 O3 2.086(10) . ?
Sn4 O1 2.086(9) . ?
Sn2 S2 2.455(4) . ?
Sn2 S6 2.617(2) . ?
Sn2 S3 2.473(4) . ?
Sn2 S5 2.612(2) . ?
Sn2 O2 2.108(8) . ?
Sn2 O1 2.087(9) . ?
Sn10 S13 2.404(5) . ?
Sn10 S14 2.406(5) . ?
Sn10 S20 2.438(3) . ?
Sn10 S19 2.398(3) . ?
Sn10 O4 2.532(5) . ?
S20 CIV 1.70(2) . ?
S4 CII 1.82(2) . ?
S17 CIII 1.66(2) . ?
S1 CI 1.80(2) . ?
N1 C1 1.31(2) . ?
N1 C3 1.43(2) . ?
N1 C4 1.46(2) . ?
N2 C1 1.271(18) . ?
N2 C2 1.38(2) . ?
N2 C9 1.53(2) . ?
C1 C8 1.48(2) . ?
C3 C2 1.33(3) . ?
C4 C5 1.58(3) . ?
C5 C6 1.54(2) . ?
C6 C7 1.51(3) . ?
F03T B05E 1.418(16) . ?
F04A B05E 1.451(16) . ?
F04F B05E 1.399(14) . ?
F04T B40 1.52(3) . ?
F040 B40 1.35(3) . ?
F049 B40 1.341(16) . ?
N2A C9A 1.51(3) . ?
N2A C2A 1.34(2) . ?
N2A C1A 1.28(2) . ?
N1A C3A 1.406(19) . ?
N1A C1A 1.36(2) . ?
N1A C4A 1.48(2) . ?
C8A C1A 1.49(2) . ?
C2A C3A 1.31(3) . ?
C5A C6A 1.54(2) . ?
C5A C4A 1.47(2) . ?
C6A C7A 1.47(2) . ?
C8E C1E 1.426(16) . ?
C9E N2E 1.567(17) . ?
N2B C9B 1.50(3) . ?
N2B C1B 1.23(3) . ?
N2B C2B 1.29(3) . ?
N1B C1B 1.34(3) . ?
N1B C3B 1.35(3) . ?
N1B C4B 1.45(5) . ?
C1B C8B 1.46(4) . ?
C2B C3B 1.39(3) . ?
N1D C3D 1.31(3) . ?
N1D C1D 1.26(3) . ?
N1D C4D 1.61(4) . ?
N2D C9D 1.54(3) . ?
N2D C2D 1.37(3) . ?
N2D C1D 1.25(3) . ?
C3D C2D 1.33(3) . ?
C1D C8D 1.53(4) . ?
N2C C2C 1.28(3) . ?
N2C C1C 1.33(3) . ?
N2C C9C 1.62(4) . ?
N1C C3C 1.46(4) . ?
N1C C1C 1.39(3) . ?
C2C C3C 1.20(4) . ?
C8C C1C 1.68(5) . ?
C1F C1F 0.72(7) 6_556 ?
C1F N1F 1.288(7) 6_556 ?
C1F N1F 1.4200 . ?
C1F N2F 1.4200 . ?
C1F N2F 1.92(4) 6_556 ?
N1F N1F 0.49(7) 6_556 ?
N1F C3F 1.4200 . ?
N1F C3F 1.363(7) 6_556 ?
C3F C3F 0.32(10) 6_556 ?
C3F C2F 1.4200 . ?
C3F C2F 1.63(6) 6_556 ?
C2F N2F 1.4200 . ?
N1E C1E 1.4200 . ?
N1E C3E 1.4200 . ?
C1E N2E 1.4200 . ?
N2E C2E 1.4200 . ?
C2E C3E 1.4200 . ?

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
S15 Sn9 S16 146.37(8) . . ?
S18 Sn9 S15 101.18(16) . . ?
S18 Sn9 S19 95.39(9) . . ?
S18 Sn9 S16 100.78(16) . . ?
S19 Sn9 S15 101.99(16) . . ?
S19 Sn9 S16 100.95(16) . . ?
O3 Sn9 S15 77.8(3) . . ?
O3 Sn9 S18 86.15(17) . . ?
O3 Sn9 S19 178.45(18) . . ?
O3 Sn9 S16 78.6(3) . . ?
O4 Sn9 S15 79.0(3) . . ?
O4 Sn9 S18 177.83(18) . . ?
O4 Sn9 S19 86.68(16) . . ?
O4 Sn9 S16 78.2(3) . . ?
O4 Sn9 O3 91.8(2) . . ?
S15 Sn5 S6 145.62(12) . . ?
S13 Sn5 S15 99.45(13) . . ?
S13 Sn5 S6 102.98(13) . . ?
S13 Sn5 S8 94.34(15) . . ?
S8 Sn5 S15 103.20(15) . . ?
S8 Sn5 S6 100.73(14) . . ?
O1 Sn5 S15 78.8(3) . . ?
O1 Sn5 S6 78.4(3) . . ?
O1 Sn5 S13 178.2(3) . . ?
O1 Sn5 S8 86.5(3) . . ?
O4 Sn5 S15 78.0(2) . . ?
O4 Sn5 S6 77.3(2) . . ?
O4 Sn5 S13 87.45(19) . . ?
O4 Sn5 S8 177.6(2) . . ?
O4 Sn5 O1 91.8(3) . . ?
S12 Sn6 S9 95.73(15) . . ?
S12 Sn6 S5 100.39(11) . . ?
S12 Sn6 S16 102.47(13) . . ?
S9 Sn6 S5 101.86(13) . . ?
S9 Sn6 S16 100.36(14) . . ?
S16 Sn6 S5 146.13(12) . . ?
O2 Sn6 S12 178.8(3) . . ?
O2 Sn6 S9 85.3(3) . . ?
O2 Sn6 S5 78.7(2) . . ?
O2 Sn6 S16 78.0(2) . . ?
O3 Sn6 S12 86.23(19) . . ?
O3 Sn6 S9 178.0(2) . . ?
O3 Sn6 S5 78.1(2) . . ?
O3 Sn6 S16 78.9(2) . . ?
O3 Sn6 O2 92.7(3) . . ?
S6 Sn7 S16 146.46(12) . . ?
S10 Sn7 S6 101.43(14) . . ?
S10 Sn7 S14 96.41(16) . . ?
S10 Sn7 S16 100.26(15) . . ?
S14 Sn7 S6 100.27(13) . . ?
S14 Sn7 S16 102.38(14) . . ?
O2 Sn7 S6 78.3(2) . . ?
O2 Sn7 S10 85.3(3) . . ?
O2 Sn7 S14 178.0(3) . . ?
O2 Sn7 S16 78.3(3) . . ?
O4 Sn7 S6 78.6(2) . . ?
O4 Sn7 S10 177.57(19) . . ?
O4 Sn7 S14 86.0(2) . . ?
O4 Sn7 S16 78.7(2) . . ?
O4 Sn7 O2 92.4(3) . . ?
S2 Sn1 S8 116.48(15) . . ?
S2 Sn1 S7 118.21(13) . . ?
S2 Sn1 S1 97.20(16) . . ?
S2 Sn1 O1 79.6(2) . . ?
S8 Sn1 S1 101.73(17) . . ?
S8 Sn1 O1 80.6(2) . . ?
S7 Sn1 S8 115.95(15) . . ?
S7 Sn1 S1 101.96(18) . . ?
S7 Sn1 O1 78.9(2) . . ?
S1 Sn1 O1 176.7(2) . . ?
S9 Sn3 S4 101.54(18) . . ?
S9 Sn3 O2 80.3(2) . . ?
S3 Sn3 S9 116.79(15) . . ?
S3 Sn3 S4 96.52(19) . . ?
S3 Sn3 O2 80.7(2) . . ?
S10 Sn3 S9 115.96(15) . . ?
S10 Sn3 S3 118.74(15) . . ?
S10 Sn3 S4 101.38(17) . . ?
S10 Sn3 O2 79.6(2) . . ?
O2 Sn3 S4 177.1(3) . . ?
S11 Sn8 S17 102.87(19) . . ?
S11 Sn8 O3 79.4(3) . . ?
S18 Sn8 S11 116.56(17) . . ?
S18 Sn8 S17 100.76(10) . . ?
S18 Sn8 O3 79.92(15) . . ?
S12 Sn8 S11 116.11(10) . . ?
S12 Sn8 S18 118.12(17) . . ?
S12 Sn8 S17 97.0(2) . . ?
S12 Sn8 O3 80.1(2) . . ?
S17 Sn8 O3 176.9(3) . . ?
S15 Sn4 S5 145.99(12) . . ?
S11 Sn4 S15 100.55(13) . . ?
S11 Sn4 S5 101.82(11) . . ?
S7 Sn4 S15 101.57(13) . . ?
S7 Sn4 S11 95.79(15) . . ?
S7 Sn4 S5 101.29(12) . . ?
O3 Sn4 S15 77.9(2) . . ?
O3 Sn4 S11 86.0(2) . . ?
O3 Sn4 S5 78.4(2) . . ?
O3 Sn4 S7 178.2(2) . . ?
O3 Sn4 O1 92.5(3) . . ?
O1 Sn4 S15 79.6(2) . . ?
O1 Sn4 S11 178.4(3) . . ?
O1 Sn4 S5 77.4(2) . . ?
O1 Sn4 S7 85.7(3) . . ?
S2 Sn2 S6 101.53(12) . . ?
S2 Sn2 S3 94.65(10) . . ?
S2 Sn2 S5 101.23(12) . . ?
S3 Sn2 S6 101.46(13) . . ?
S3 Sn2 S5 101.11(13) . . ?
S5 Sn2 S6 146.30(7) . . ?
O2 Sn2 S2 179.3(2) . . ?
O2 Sn2 S6 77.9(2) . . ?
O2 Sn2 S3 85.8(3) . . ?
O2 Sn2 S5 79.1(2) . . ?
O1 Sn2 S2 86.4(3) . . ?
O1 Sn2 S6 79.4(2) . . ?
O1 Sn2 S3 178.4(3) . . ?
O1 Sn2 S5 77.5(2) . . ?
O1 Sn2 O2 93.1(2) . . ?
S13 Sn10 S14 117.94(11) . . ?
S13 Sn10 S20 92.31(13) . . ?
S13 Sn10 O4 79.6(3) . . ?
S14 Sn10 S20 106.16(13) . . ?
S14 Sn10 O4 78.0(3) . . ?
S20 Sn10 O4 171.9(3) . . ?
S19 Sn10 S13 116.49(18) . . ?
S19 Sn10 S14 114.77(18) . . ?
S19 Sn10 S20 104.74(11) . . ?
S19 Sn10 O4 79.12(16) . . ?
Sn9 S15 Sn5 86.72(13) . . ?
Sn9 S15 Sn4 87.27(12) . . ?
Sn4 S15 Sn5 86.10(12) . . ?
Sn1 S2 Sn2 93.17(13) . . ?
Sn8 S11 Sn4 93.02(13) . . ?
Sn8 S18 Sn9 93.29(9) . . ?
Sn7 S6 Sn5 86.26(8) . . ?
Sn7 S6 Sn2 86.73(10) . . ?
Sn2 S6 Sn5 85.69(10) . . ?
Sn10 S13 Sn5 93.75(14) . . ?
Sn8 S12 Sn6 93.11(14) . . ?
Sn3 S9 Sn6 92.63(14) . . ?
Sn3 S3 Sn2 92.14(14) . . ?
Sn1 S8 Sn5 92.64(14) . . ?
Sn3 S10 Sn7 93.38(15) . . ?
Sn10 S14 Sn7 94.58(16) . . ?
CIV S20 Sn10 100.2(8) . . ?
CII S4 Sn3 100.7(8) . . ?
Sn4 S5 Sn6 86.06(7) . . ?
Sn2 S5 Sn6 86.19(9) . . ?
Sn2 S5 Sn4 86.39(9) . . ?
Sn10 S19 Sn9 93.95(9) . . ?
Sn6 S16 Sn9 86.20(12) . . ?
Sn7 S16 Sn9 85.72(12) . . ?
Sn7 S16 Sn6 86.76(12) . . ?
Sn1 S7 Sn4 93.71(14) . . ?
CIII S17 Sn8 99.9(9) . . ?
CI S1 Sn1 99.0(8) . . ?
Sn6 O2 Sn3 101.8(3) . . ?
Sn7 O2 Sn6 116.3(4) . . ?
Sn7 O2 Sn3 101.7(3) . . ?
Sn7 O2 Sn2 116.4(4) . . ?
Sn2 O2 Sn6 115.5(4) . . ?
Sn2 O2 Sn3 101.4(3) . . ?
Sn9 O3 Sn8 100.6(2) . . ?
Sn6 O3 Sn9 116.0(5) . . ?
Sn6 O3 Sn8 100.6(3) . . ?
Sn4 O3 Sn9 116.5(4) . . ?
Sn4 O3 Sn6 117.1(3) . . ?
Sn4 O3 Sn8 101.5(3) . . ?
Sn5 O1 Sn1 100.3(3) . . ?
Sn4 O1 Sn5 115.2(4) . . ?
Sn4 O1 Sn1 101.7(4) . . ?
Sn4 O1 Sn2 118.2(4) . . ?
Sn2 O1 Sn5 116.1(4) . . ?
Sn2 O1 Sn1 100.8(3) . . ?
Sn9 O4 Sn5 116.0(5) . . ?
Sn9 O4 Sn10 100.2(2) . . ?
Sn5 O4 Sn10 99.2(3) . . ?
Sn7 O4 Sn9 117.2(5) . . ?
Sn7 O4 Sn5 117.5(3) . . ?
Sn7 O4 Sn10 101.4(3) . . ?
C1 N1 C3 111.6(15) . . ?
C1 N1 C4 124.0(15) . . ?
C3 N1 C4 124.3(18) . . ?
C1 N2 C2 112.2(17) . . ?
C1 N2 C9 123.3(15) . . ?
C2 N2 C9 124.4(14) . . ?
N1 C1 C8 125.3(14) . . ?
N2 C1 N1 105.9(15) . . ?
N2 C1 C8 128.7(18) . . ?
C2 C3 N1 102.5(19) . . ?
C3 C2 N2 107.6(17) . . ?
N1 C4 C5 114.6(17) . . ?
C6 C5 C4 109.9(17) . . ?
C7 C6 C5 107.4(19) . . ?
F03T B05E F04A 114.8(16) . . ?
F04F B05E F03T 102.7(11) 6 . ?
F04F B05E F03T 102.7(11) . . ?
F04F B05E F04A 115.2(11) . . ?
F04F B05E F04A 115.1(11) 6 . ?
F04F B05E F04F 104.7(18) 6 . ?
F040 B40 F04T 98.7(18) . . ?
F049 B40 F04T 109.6(13) 6 . ?
F049 B40 F04T 109.6(13) . . ?
F049 B40 F040 112.9(13) 6 . ?
F049 B40 F040 112.9(13) . . ?
F049 B40 F049 112(2) . 6 ?
C2A N2A C9A 124.1(18) . . ?
C1A N2A C9A 122.2(18) . . ?
C1A N2A C2A 114(2) . . ?
C3A N1A C4A 126.8(19) . . ?
C1A N1A C3A 107.4(19) . . ?
C1A N1A C4A 125.7(15) . . ?
C3A C2A N2A 106.8(17) . . ?
C2A C3A N1A 107(2) . . ?
C4A C5A C6A 115.2(16) . . ?
N2A C1A N1A 105.5(18) . . ?
N2A C1A C8A 128(2) . . ?
N1A C1A C8A 126.5(18) . . ?
C7A C6A C5A 119.4(17) . . ?
C5A C4A N1A 113.3(15) . . ?
C1B N2B C9B 123(2) . . ?
C1B N2B C2B 111(2) . . ?
C2B N2B C9B 126(2) . . ?
C1B N1B C3B 102(2) . . ?
C1B N1B C4B 112(3) . . ?
C3B N1B C4B 146(3) . . ?
N2B C1B N1B 114(3) . . ?
N2B C1B C8B 113(3) . . ?
N1B C1B C8B 134(3) . . ?
N2B C2B C3B 105(2) . . ?
N1B C3B C2B 108(2) . . ?
C3D N1D C4D 127(3) . . ?
C1D N1D C3D 106(3) . . ?
C1D N1D C4D 127(3) . . ?
C2D N2D C9D 124(2) . . ?
C1D N2D C9D 131(2) . . ?
C1D N2D C2D 105(2) . . ?
N1D C3D C2D 109(3) . . ?
C3D C2D N2D 106(2) . . ?
N1D C1D C8D 109(3) . . ?
N2D C1D N1D 115(2) . . ?
N2D C1D C8D 136(3) . . ?
C2C N2C C1C 108(2) . . ?
C2C N2C C9C 126(2) . . ?
C1C N2C C9C 126(2) . . ?
C1C N1C C3C 95(3) . . ?
C3C C2C N2C 110(3) . . ?
C2C C3C N1C 115(3) . . ?
N2C C1C N1C 112(3) . . ?
N2C C1C C8C 131(3) . . ?
N1C C1C C8C 117(3) . . ?
C1F C1F N1F 85(3) 6_556 6_556 ?
C1F C1F N1F 64.6(16) 6_556 . ?
C1F C1F N2F 38.1(16) 6_556 6_556 ?
C1F C1F N2F 123.5(15) 6_556 . ?
N1F C1F N1F 20(3) 6_556 . ?
N1F C1F N2F 97.4(18) 6_556 . ?
N1F C1F N2F 89(3) 6_556 6_556 ?
N1F C1F N2F 108.0 . . ?
N1F C1F N2F 73.5(4) . 6_556 ?
N2F C1F N2F 85.3(10) . 6_556 ?
C1F N1F C1F 31(3) 6_556 . ?
C1F N1F C3F 108.0 . . ?
C1F N1F C3F 120.1(7) 6_556 . ?
C1F N1F C3F 120.1(8) 6_556 6_556 ?
N1F N1F C1F 95(3) 6_556 6_556 ?
N1F N1F C1F 64.6 6_556 . ?
N1F N1F C3F 73.3 6_556 . ?
N1F N1F C3F 86(4) 6_556 6_556 ?
C3F N1F C1F 115(2) 6_556 . ?
C3F N1F C3F 13(4) 6_556 . ?
N1F C3F N1F 20(3) 6_556 . ?
N1F C3F C2F 95.9(19) 6_556 . ?
N1F C3F C2F 108.0 . . ?
N1F C3F C2F 100(2) 6_556 6_556 ?
N1F C3F C2F 84.9(7) . 6_556 ?
C3F C3F N1F 73.4 6_556 . ?
C3F C3F N1F 94(3) 6_556 6_556 ?
C3F C3F C2F 127.3 6_556 . ?
C3F C3F C2F 44(2) 6_556 6_556 ?
C2F C3F C2F 84(2) . 6_556 ?
C3F C2F C3F 9(3) . 6_556 ?
N2F C2F C3F 106.6(5) . 6_556 ?
N2F C2F C3F 108.0 . . ?
C1F N2F C1F 18.4(17) . 6_556 ?
C1F N2F C2F 108.0 . . ?
C2F N2F C1F 101.3(11) . 6_556 ?
C1E N1E C3E 108.0 . . ?
N1E C1E C8E 139.1(11) . . ?
N2E C1E C8E 112.8(11) . . ?
N2E C1E N1E 108.0 . . ?
C1E N2E C9E 128.1(15) . . ?
C1E N2E C2E 108.0 . . ?
C2E N2E C9E 123.7(15) . . ?
N2E C2E C3E 108.0 . . ?
C2E C3E N1E 108.0 . . ?

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
N1 C3 C2 N2 3(2) . . . . ?
N1 C4 C5 C6 174.2(14) . . . . ?
C1 N1 C3 C2 -1(2) . . . . ?
C1 N1 C4 C5 162.9(16) . . . . ?
C1 N2 C2 C3 -5(2) . . . . ?
C3 N1 C1 N2 -2(2) . . . . ?
C3 N1 C1 C8 -179.1(15) . . . . ?
C3 N1 C4 C5 -13(2) . . . . ?
C2 N2 C1 N1 4(2) . . . . ?
C2 N2 C1 C8 -178.9(16) . . . . ?
C4 N1 C1 N2 -178.6(14) . . . . ?
C4 N1 C1 C8 4(3) . . . . ?
C4 N1 C3 C2 175.9(15) . . . . ?
C4 C5 C6 C7 169.5(15) . . . . ?
C9 N2 C1 N1 179.9(14) . . . . ?
C9 N2 C1 C8 -3(3) . . . . ?
C9 N2 C2 C3 179.4(15) . . . . ?
N2A C2A C3A N1A -1(2) . . . . ?
C9A N2A C2A C3A -178.9(18) . . . . ?
C9A N2A C1A N1A 179.0(16) . . . . ?
C9A N2A C1A C8A 2(3) . . . . ?
C2A N2A C1A N1A -2(2) . . . . ?
C2A N2A C1A C8A -178.8(19) . . . . ?
C3A N1A C1A N2A 1(2) . . . . ?
C3A N1A C1A C8A 177.9(18) . . . . ?
C3A N1A C4A C5A -16(3) . . . . ?
C1A N2A C2A C3A 2(2) . . . . ?
C1A N1A C3A C2A 0(2) . . . . ?
C1A N1A C4A C5A 167.8(17) . . . . ?
C6A C5A C4A N1A -171.7(14) . . . . ?
C4A N1A C3A C2A -177.0(17) . . . . ?
C4A N1A C1A N2A 178.3(15) . . . . ?
C4A N1A C1A C8A -5(3) . . . . ?
C4A C5A C6A C7A -177.3(17) . . . . ?
C8E C1E N2E C9E 2(2) . . . . ?
C8E C1E N2E C2E 177.0(13) . . . . ?
C9E N2E C2E C3E 175.6(19) . . . . ?
N2B C2B C3B N1B 0.0 . . . . ?
C9B N2B C1B N1B 180.0 . . . . ?
C9B N2B C1B C8B 0.0 . . . . ?
C9B N2B C2B C3B 180.0 . . . . ?
C1B N2B C2B C3B 0.0 . . . . ?
C1B N1B C3B C2B 0.0 . . . . ?
C2B N2B C1B N1B 0.0 . . . . ?
C2B N2B C1B C8B 180.0 . . . . ?
C3B N1B C1B N2B 0.0 . . . . ?
C3B N1B C1B C8B 180.0 . . . . ?
C4B N1B C1B N2B 180.0 . . . . ?
C4B N1B C1B C8B 0.0 . . . . ?
C4B N1B C3B C2B 180.0 . . . . ?
N1D C3D C2D N2D 0.0 . . . . ?
C9D N2D C2D C3D 180.0 . . . . ?
C9D N2D C1D N1D 180.0 . . . . ?
C9D N2D C1D C8D 0.0 . . . . ?
C3D N1D C1D N2D 0.0 . . . . ?
C3D N1D C1D C8D 180.0 . . . . ?
C2D N2D C1D N1D 0.0 . . . . ?
C2D N2D C1D C8D 180.0 . . . . ?
C1D N1D C3D C2D 0.0 . . . . ?
C1D N2D C2D C3D 0.0 . . . . ?
C4D N1D C3D C2D 180.0 . . . . ?
C4D N1D C1D N2D 180.0 . . . . ?
C4D N1D C1D C8D 0.0 . . . . ?
N2C C2C C3C N1C 0.0 . . . . ?
C2C N2C C1C N1C 0.0 . . . . ?
C2C N2C C1C C8C 180.0 . . . . ?
C3C N1C C1C N2C 0.0 . . . . ?
C3C N1C C1C C8C 180.0 . . . . ?
C1C N2C C2C C3C 0.0 . . . . ?
C1C N1C C3C C2C 0.0 . . . . ?
C9C N2C C2C C3C 180.0 . . . . ?
C9C N2C C1C N1C 180.0 . . . . ?
C9C N2C C1C C8C 0.0 . . . . ?
C1F C1F N1F N1F -180.0(17) 6_556 . . 6_556 ?
C1F C1F N1F C3F -119.2(17) 6_556 . . . ?
C1F C1F N1F C3F -107(4) 6_556 . . 6_556 ?
C1F C1F N2F C2F 71(2) 6_556 . . . ?
C1F N1F C3F N1F -55.4 . . . 6_556 ?
C1F N1F C3F N1F -86(4) 6_556 . . 6_556 ?
C1F N1F C3F C3F 94(4) 6_556 . . 6_556 ?
C1F N1F C3F C3F 124.6 . . . 6_556 ?
C1F N1F C3F C2F -31(4) 6_556 . . . ?
C1F N1F C3F C2F 51(5) 6_556 . . 6_556 ?
C1F N1F C3F C2F 82(2) . . . 6_556 ?
C1F N1F C3F C2F 0.0 . . . . ?
N1F C1F N1F C1F 180.0(17) 6_556 . . 6_556 ?
N1F C1F N1F C3F 73(4) 6_556 . . 6_556 ?
N1F C1F N1F C3F 60.8 6_556 . . . ?
N1F C1F N2F C1F -71(2) . . . 6_556 ?
N1F C1F N2F C1F -89(3) 6_556 . . 6_556 ?
N1F C1F N2F C2F -18(3) 6_556 . . . ?
N1F C1F N2F C2F 0.0 . . . . ?
N1F N1F C3F C3F 180(100) 6_556 . . 6_556 ?
N1F N1F C3F C2F 55.4 6_556 . . . ?
N1F N1F C3F C2F 137(2) 6_556 . . 6_556 ?
N1F C3F C2F C3F 99(3) 6_556 . . 6_556 ?
N1F C3F C2F C3F 82.5 . . . 6_556 ?
N1F C3F C2F N2F 17(2) 6_556 . . . ?
N1F C3F C2F N2F 0.0 . . . . ?
C3F N1F C3F N1F 180(100) 6_556 . . 6_556 ?
C3F N1F C3F C2F -43(2) 6_556 . . 6_556 ?
C3F N1F C3F C2F -124.6 6_556 . . . ?
C3F C3F C2F N2F -82.5 6_556 . . . ?
C3F C2F N2F C1F 8(3) 6_556 . . 6_556 ?
C3F C2F N2F C1F 17.7(15) . . . 6_556 ?
C3F C2F N2F C1F 0.0 . . . . ?
C3F C2F N2F C1F -9(3) 6_556 . . . ?
C2F C3F C2F C3F 0.0 6_556 . . 6_556 ?
C2F C3F C2F N2F -82.5 6_556 . . . ?
N2F C1F N1F C1F 39.9(18) 6_556 . . 6_556 ?
N2F C1F N1F C1F 119.2(17) . . . 6_556 ?
N2F C1F N1F N1F -60.8 . . . 6_556 ?
N2F C1F N1F N1F -140.1(10) 6_556 . . 6_556 ?
N2F C1F N1F C3F 12(4) . . . 6_556 ?
N2F C1F N1F C3F -79.3(10) 6_556 . . . ?
N2F C1F N1F C3F -68(4) 6_556 . . 6_556 ?
N2F C1F N1F C3F 0.0 . . . . ?
N2F C1F N2F C1F 0(2) 6_556 . . 6_556 ?
N2F C1F N2F C2F 71.0 6_556 . . . ?
N1E C1E N2E C9E -175(2) . . . . ?
N1E C1E N2E C2E 0.0 . . . . ?
C1E N1E C3E C2E 0.0 . . . . ?
C1E N2E C2E C3E 0.0 . . . . ?
N2E C2E C3E N1E 0.0 . . . . ?
C3E N1E C1E C8E -175.8(18) . . . . ?
C3E N1E C1E N2E 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.188 0.250 -0.104 2178.2 206.4 ?
2 0.188 0.750 -0.583 2178.2 210.6 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT026_bpp-1_pl_sq         
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 29% Check
RESPONSE: This problem is due to limited crystal quality.
;
_vrf_PLAT315_bpp-1_pl_sq         
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C4B Check
RESPONSE: The substituents of the imidazolium residue can neither be located 
nor unambiguously assigned; the corresponding C atom is part of a butyl 
or a methyl group. 
;
_vrf_PLAT342_bpp-1_pl_sq         
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03256 Ang.
RESPONSE: This problem is due to limited crystal quality based on disorder of the organic counterions.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ss060x_b
_database_code_depnum_ccdc_archive 'CCDC 1902970'
loop_
_audit_author_name
_audit_author_address
'Bertram Peters'
;Philipps-Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H12 Mn4 Se17 Sn4, 6(C6 H14 N O)'
_chemical_formula_sum            'C40 H96 Mn4 N6 O6 Se17 Sn4'
_chemical_formula_weight         2794.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.4857(3)
_cell_length_b                   16.4857(3)
_cell_length_c                   54.2335(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12764.8(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    25569
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.115
_cell_measurement_theta_min      2.475
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.035
_exptl_absorpt_correction_T_max  0.3997
_exptl_absorpt_correction_T_min  0.3342
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Xred32, Stoe & Cie (2002)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.143
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            42399
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.853
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4152
_reflns_number_total             5975
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         3.258
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0955P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Se1 \\sim C19: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 Se1, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Se1(0.33333) C19(0.33333) H19A(0.33333) H19B(0.33333) H19C(0.33333)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_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
Sn1 Sn 0.21732(4) 0.23372(4) 0.56530(2) 0.03413(17) Uani 1 1 d . . . . .
Sn2 Sn 0.000000 0.000000 0.66341(2) 0.0366(3) Uani 1 3 d S T P B .
Se3 Se 0.000000 0.000000 0.58930(3) 0.0307(3) Uani 1 3 d S T P . .
Se4 Se 0.00215(7) 0.14810(7) 0.65169(2) 0.0373(2) Uani 1 1 d . . . . .
Se5 Se 0.14665(6) 0.14286(6) 0.52675(2) 0.0323(2) Uani 1 1 d . . . . .
Se6 Se 0.11613(7) 0.28785(7) 0.58566(2) 0.0381(2) Uani 1 1 d . . . . .
Se7 Se 0.29248(7) 0.17122(7) 0.59404(2) 0.0380(2) Uani 1 1 d . . . . .
Mn8 Mn 0.000000 0.000000 0.54256(4) 0.0279(5) Uani 1 3 d S T P . .
Se9 Se 0.35310(8) 0.37818(8) 0.54520(2) 0.0546(3) Uani 1 1 d . . . A -1
Mn10 Mn -0.01321(10) 0.13760(10) 0.60462(3) 0.0357(3) Uani 1 1 d . . . . .
Se1 Se 0.0296(5) -0.0036(8) 0.70955(6) 0.0594(12) Uani 0.3333 1 d . U . . .
O1 O 0.5824(5) 0.5709(5) 0.52986(14) 0.055(2) Uani 1 1 d . . . . .
N2 N 0.7505(6) 0.7492(6) 0.53151(15) 0.045(2) Uani 1 1 d . . . . .
H2A H 0.800012 0.793818 0.523574 0.053 Uiso 1 1 calc R . . . .
H2B H 0.753411 0.767209 0.547102 0.053 Uiso 1 1 calc R . . . .
O3 O 0.2876(6) 0.4127(5) 0.67513(15) 0.0530(19) Uani 1 1 d . . . . .
N4 N 0.2409(7) 0.2519(7) 0.64682(18) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.179304 0.225493 0.644678 0.066 Uiso 1 1 calc R . . . .
H4B H 0.260135 0.217307 0.638889 0.066 Uiso 1 1 calc R . . . .
C5 C 0.6611(8) 0.7367(8) 0.5197(2) 0.053(3) Uani 1 1 d . . . . .
H5A H 0.657367 0.793103 0.522028 0.063 Uiso 1 1 calc R . . . .
H5B H 0.662359 0.726688 0.502068 0.063 Uiso 1 1 calc R . . . .
C6 C 0.2880(8) 0.3481(8) 0.6361(2) 0.055(3) Uani 1 1 d . . . . .
H6A H 0.355442 0.374825 0.636839 0.066 Uiso 1 1 calc R . . . .
H6B H 0.270267 0.345067 0.618921 0.066 Uiso 1 1 calc R . . . .
C7 C 0.2610(8) 0.2534(8) 0.6730(2) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.326381 0.271712 0.675189 0.065 Uiso 1 1 calc R . . . .
H7B H 0.223041 0.191143 0.679823 0.065 Uiso 1 1 calc R . . . .
C8 C 0.7536(8) 0.6600(8) 0.5308(2) 0.051(3) Uani 1 1 d . . . . .
H8A H 0.808120 0.667611 0.539618 0.062 Uiso 1 1 calc R . . . .
H8B H 0.757573 0.643338 0.513827 0.062 Uiso 1 1 calc R . . . .
C9 C 0.2401(9) 0.3228(9) 0.6867(2) 0.056(3) Uani 1 1 d . . . . .
H9 H 0.172589 0.299310 0.685735 0.067 Uiso 1 1 calc R . . . .
C10 C 0.5770(7) 0.6548(8) 0.5309(2) 0.054(3) Uani 1 1 d . . . . .
H10 H 0.570637 0.668950 0.548122 0.065 Uiso 1 1 calc R . . . .
C11 C 0.2609(9) 0.4085(9) 0.6499(2) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.192833 0.381554 0.648955 0.066 Uiso 1 1 calc R . . . .
C12 C 0.3083(10) 0.5060(9) 0.6395(3) 0.068(3) Uani 1 1 d . . . . .
H12A H 0.374983 0.531730 0.639804 0.102 Uiso 1 1 calc GR . . . .
H12B H 0.292153 0.544607 0.649171 0.102 Uiso 1 1 calc GR . . . .
H12C H 0.288156 0.504054 0.622768 0.102 Uiso 1 1 calc GR . . . .
C13 C 0.6645(9) 0.5839(8) 0.5427(2) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.661987 0.602074 0.559810 0.069 Uiso 1 1 calc R . . . .
C14 C 0.2673(10) 0.3336(10) 0.7130(2) 0.063(3) Uani 1 1 d . . . . .
H14A H 0.259901 0.382678 0.720183 0.094 Uiso 1 1 calc GR . . . .
H14B H 0.331585 0.349091 0.714349 0.094 Uiso 1 1 calc GR . . . .
H14C H 0.228173 0.275887 0.721542 0.094 Uiso 1 1 calc GR . . . .
C15 C 0.4922(10) 0.6340(12) 0.5173(3) 0.078(4) Uani 1 1 d . . . . .
H15A H 0.439730 0.578838 0.524024 0.117 Uiso 1 1 calc GR . . . .
H15B H 0.499836 0.623666 0.500254 0.117 Uiso 1 1 calc GR . . . .
H15C H 0.481372 0.685886 0.518698 0.117 Uiso 1 1 calc GR . . . .
C16 C 0.6596(12) 0.4879(10) 0.5428(4) 0.093(5) Uani 1 1 d . . . . .
H16A H 0.653558 0.465526 0.526203 0.140 Uiso 1 1 calc GR . . . .
H16B H 0.606444 0.444052 0.552305 0.140 Uiso 1 1 calc GR . . . .
H16C H 0.715787 0.494397 0.550009 0.140 Uiso 1 1 calc GR . . . .
C1 C 0.4186(12) 0.4453(12) 0.5740(3) 0.099(6) Uani 1 1 d . . . . .
H1A H 0.469023 0.505919 0.569416 0.149 Uiso 1 1 calc GR . . A .
H1B H 0.443427 0.411214 0.582465 0.149 Uiso 1 1 calc GR . . . .
H1C H 0.376350 0.452578 0.584774 0.149 Uiso 1 1 calc GR . . . .
C19 C -0.091(4) -0.039(6) 0.7225(8) 0.13(2) Uani 0.3333 1 d . U . B -1
H19A H -0.137915 -0.076859 0.710604 0.189 Uiso 0.3333 1 calc GR . . B -1
H19B H -0.094565 0.016322 0.725864 0.189 Uiso 0.3333 1 calc GR . . B -1
H19C H -0.100801 -0.073825 0.737396 0.189 Uiso 0.3333 1 calc GR . . B -1


_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
Sn1 Se5 2.4953(11) . ?
Sn1 Se6 2.5075(12) . ?
Sn1 Se7 2.5105(12) . ?
Sn1 Se9 2.5572(12) . ?
Sn2 Se4 2.5060(10) 3 ?
Sn2 Se4 2.5060(10) 2 ?
Sn2 Se4 2.5060(10) . ?
Sn2 Se1 2.556(3) 3 ?
Sn2 Se1 2.556(3) . ?
Sn2 Se1 2.556(3) 2 ?
Se3 Mn8 2.535(3) . ?
Se3 Mn10 2.5253(15) . ?
Se3 Mn10 2.5253(15) 3 ?
Se3 Mn10 2.5253(15) 2 ?
Se4 Mn10 2.5630(18) . ?
Se5 Mn8 2.5362(11) . ?
Se6 Mn10 2.5411(17) . ?
Se7 Mn10 2.5467(17) 3 ?
Se9 C1 1.909(15) . ?
Se1 Se1 0.902(6) 2 ?
Se1 Se1 0.902(6) 3 ?
Se1 C19 1.90(5) . ?
O1 C10 1.431(15) . ?
O1 C13 1.442(15) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C5 1.525(15) . ?
N2 C8 1.496(14) . ?
O3 C9 1.428(15) . ?
O3 C11 1.427(14) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C6 1.491(15) . ?
N4 C7 1.454(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C10 1.500(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C11 1.483(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C9 1.541(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C13 1.521(17) . ?
C9 H9 0.9800 . ?
C9 C14 1.481(16) . ?
C10 H10 0.9800 . ?
C10 C15 1.461(19) . ?
C11 H11 0.9800 . ?
C11 C12 1.504(18) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C16 1.544(19) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
Se5 Sn1 Se6 112.86(4) . . ?
Se5 Sn1 Se7 116.87(4) . . ?
Se5 Sn1 Se9 97.50(4) . . ?
Se6 Sn1 Se7 115.17(4) . . ?
Se6 Sn1 Se9 106.53(4) . . ?
Se7 Sn1 Se9 105.37(4) . . ?
Se4 Sn2 Se4 113.80(3) . 2 ?
Se4 Sn2 Se4 113.80(3) . 3 ?
Se4 Sn2 Se4 113.80(3) 2 3 ?
Se4 Sn2 Se1 92.98(8) . 2 ?
Se4 Sn2 Se1 92.98(8) 2 3 ?
Se4 Sn2 Se1 111.2(2) . . ?
Se4 Sn2 Se1 111.2(2) 2 2 ?
Se4 Sn2 Se1 111.2(2) 3 3 ?
Se4 Sn2 Se1 109.4(2) 3 2 ?
Se4 Sn2 Se1 109.4(2) 2 . ?
Se4 Sn2 Se1 109.4(2) . 3 ?
Se4 Sn2 Se1 92.98(8) 3 . ?
Se1 Sn2 Se1 20.32(13) 2 . ?
Se1 Sn2 Se1 20.32(14) 2 3 ?
Se1 Sn2 Se1 20.32(13) 3 . ?
Mn10 Se3 Mn8 109.20(5) . . ?
Mn10 Se3 Mn8 109.21(5) 3 . ?
Mn10 Se3 Mn8 109.21(5) 2 . ?
Mn10 Se3 Mn10 109.74(5) . 3 ?
Mn10 Se3 Mn10 109.74(5) . 2 ?
Mn10 Se3 Mn10 109.74(5) 3 2 ?
Sn2 Se4 Mn10 103.53(5) . . ?
Sn1 Se5 Mn8 102.50(6) . . ?
Sn1 Se6 Mn10 102.39(5) . . ?
Sn1 Se7 Mn10 99.86(5) . 3 ?
Se3 Mn8 Se5 109.75(5) . . ?
Se3 Mn8 Se5 109.75(5) . 2 ?
Se3 Mn8 Se5 109.75(5) . 3 ?
Se5 Mn8 Se5 109.19(5) 3 2 ?
Se5 Mn8 Se5 109.19(5) . 3 ?
Se5 Mn8 Se5 109.19(5) . 2 ?
C1 Se9 Sn1 99.7(5) . . ?
Se3 Mn10 Se4 109.78(7) . . ?
Se3 Mn10 Se6 109.59(6) . . ?
Se3 Mn10 Se7 111.96(6) . 2 ?
Se6 Mn10 Se4 109.31(6) . . ?
Se6 Mn10 Se7 109.11(6) . 2 ?
Se7 Mn10 Se4 107.02(6) 2 . ?
Se1 Se1 Sn2 79.84(7) 2 . ?
Se1 Se1 Sn2 79.84(7) 3 . ?
Se1 Se1 Se1 59.998(16) 2 3 ?
Se1 Se1 C19 22.9(17) 3 . ?
Se1 Se1 C19 55(3) 2 . ?
C19 Se1 Sn2 100.7(15) . . ?
C10 O1 C13 110.2(8) . . ?
H2A N2 H2B 108.0 . . ?
C5 N2 H2A 109.4 . . ?
C5 N2 H2B 109.4 . . ?
C8 N2 H2A 109.4 . . ?
C8 N2 H2B 109.4 . . ?
C8 N2 C5 111.2(8) . . ?
C11 O3 C9 111.9(9) . . ?
H4A N4 H4B 107.9 . . ?
C6 N4 H4A 109.3 . . ?
C6 N4 H4B 109.3 . . ?
C7 N4 H4A 109.3 . . ?
C7 N4 H4B 109.3 . . ?
C7 N4 C6 111.7(9) . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C10 C5 N2 110.2(9) . . ?
C10 C5 H5A 109.6 . . ?
C10 C5 H5B 109.6 . . ?
N4 C6 H6A 109.6 . . ?
N4 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C11 C6 N4 110.2(10) . . ?
C11 C6 H6A 109.6 . . ?
C11 C6 H6B 109.6 . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
N4 C7 C9 110.4(10) . . ?
H7A C7 H7B 108.1 . . ?
C9 C7 H7A 109.6 . . ?
C9 C7 H7B 109.6 . . ?
N2 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
N2 C8 C13 107.8(10) . . ?
H8A C8 H8B 108.5 . . ?
C13 C8 H8A 110.1 . . ?
C13 C8 H8B 110.1 . . ?
O3 C9 C7 110.4(10) . . ?
O3 C9 H9 108.3 . . ?
O3 C9 C14 108.8(10) . . ?
C7 C9 H9 108.3 . . ?
C14 C9 C7 112.7(11) . . ?
C14 C9 H9 108.3 . . ?
O1 C10 C5 112.2(10) . . ?
O1 C10 H10 109.5 . . ?
O1 C10 C15 105.5(11) . . ?
C5 C10 H10 109.5 . . ?
C15 C10 C5 110.5(11) . . ?
C15 C10 H10 109.5 . . ?
O3 C11 C6 109.1(10) . . ?
O3 C11 H11 109.3 . . ?
O3 C11 C12 109.1(10) . . ?
C6 C11 H11 109.3 . . ?
C6 C11 C12 110.9(11) . . ?
C12 C11 H11 109.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C8 111.3(10) . . ?
O1 C13 H13 108.8 . . ?
O1 C13 C16 106.6(10) . . ?
C8 C13 H13 108.8 . . ?
C8 C13 C16 112.4(12) . . ?
C16 C13 H13 108.8 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Se9 C1 H1A 109.5 . . ?
Se9 C1 H1B 109.5 . . ?
Se9 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Se1 C19 H19A 109.5 . . ?
Se1 C19 H19B 109.5 . . ?
Se1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
N2 C5 C10 O1 -54.3(13) . . . . ?
N2 C5 C10 C15 -171.8(11) . . . . ?
N2 C8 C13 O1 60.0(12) . . . . ?
N2 C8 C13 C16 179.5(10) . . . . ?
N4 C6 C11 O3 59.5(12) . . . . ?
N4 C6 C11 C12 179.6(10) . . . . ?
N4 C7 C9 O3 -52.9(12) . . . . ?
N4 C7 C9 C14 -174.9(10) . . . . ?
C5 N2 C8 C13 -54.8(11) . . . . ?
C6 N4 C7 C9 51.7(12) . . . . ?
C7 N4 C6 C11 -55.9(13) . . . . ?
C8 N2 C5 C10 52.8(12) . . . . ?
C9 O3 C11 C6 -62.6(12) . . . . ?
C9 O3 C11 C12 176.1(10) . . . . ?
C10 O1 C13 C8 -62.5(12) . . . . ?
C10 O1 C13 C16 174.7(11) . . . . ?
C11 O3 C9 C7 58.9(12) . . . . ?
C11 O3 C9 C14 -176.9(10) . . . . ?
C13 O1 C10 C5 59.3(13) . . . . ?
C13 O1 C10 C15 179.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT601_ss060x_b            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        128 Ang**3
RESPONSE: This is most probably caused by the co-crystallization of ionic liquid
component, which could not be localized owing to heavy disorder.
;
_vrf_PLAT971_ss060x_b            
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From Se9             3.15 eA-3  
RESPONSE: This is due to disorder of Se9 (similar to that of Se1), the modelling of which 
did not provide us with better refinement results, however, for which it was ignored.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_bp009a
_database_code_depnum_ccdc_archive 'CCDC 1902968'
loop_
_audit_author_name
_audit_author_address
'Bertram Peters'
;Philipps-Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(O2 S10 Sn5)'
_chemical_formula_sum            'O4 S20 Sn10'
_chemical_formula_weight         1892.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   27.248(3)
_cell_length_b                   27.248(3)
_cell_length_c                   27.248(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20230(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    148
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.7667
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             6816
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.0363
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2622
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        17.977
_diffrn_reflns_theta_max         17.977
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                213
_reflns_number_total             368
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.036
_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)+(0.0344P)²+890.8331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1205
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn2 Sn 0.375000 0.375000 0.46763(9) 0.0885(11) Uani 1 4 d S T P . .
Sn1 Sn 0.46714(8) 0.28286(8) 0.46714(8) 0.1098(15) Uani 1 6 d S T P . .
S5 S 0.3114(3) 0.3114(3) 0.4386(3) 0.099(4) Uani 1 6 d S T P . .
S2 S 0.4223(2) 0.3277(2) 0.5286(3) 0.134(3) Uani 1 2 d S T P . .
O2 O 0.3362(6) 0.4138(6) 0.4138(6) 0.091(9) Uani 1 6 d S T P . .
S1 S 0.5197(3) 0.2303(3) 0.5197(3) 0.134(3) Uani 1 6 d S T P . .


_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
Sn2 S5 2.575(8) 26_554 ?
Sn2 S5 2.575(8) . ?
Sn2 S2 2.466(8) . ?
Sn2 S2 2.466(8) 26_554 ?
Sn2 O2 2.094(5) . ?
Sn2 O2 2.094(5) 26_554 ?
Sn1 S2 2.407(9) . ?
Sn1 S2 2.408(9) 54_455 ?
Sn1 S2 2.408(9) 36_554 ?
Sn1 O2 2.52(3) 26_554 ?
Sn1 S1 2.480(14) . ?

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
S5 Sn2 S5 144.2(5) . 26_554 ?
S2 Sn2 S5 101.96(15) 26_554 26_554 ?
S2 Sn2 S5 101.96(15) 26_554 . ?
S2 Sn2 S5 101.96(15) . 26_554 ?
S2 Sn2 S5 101.96(15) . . ?
S2 Sn2 S2 95.2(4) . 26_554 ?
O2 Sn2 S5 77.6(2) . . ?
O2 Sn2 S5 77.6(2) . 26_554 ?
O2 Sn2 S5 77.6(2) 26_554 . ?
O2 Sn2 S5 77.6(2) 26_554 26_554 ?
O2 Sn2 S2 86.8(7) . 26_554 ?
O2 Sn2 S2 177.9(8) 26_554 26_554 ?
O2 Sn2 S2 86.8(7) 26_554 . ?
O2 Sn2 S2 177.9(8) . . ?
O2 Sn2 O2 91.1(15) 26_554 . ?
S2 Sn1 S2 116.68(12) . 54_455 ?
S2 Sn1 S2 116.68(12) . 36_554 ?
S2 Sn1 S2 116.68(12) 36_554 54_455 ?
S2 Sn1 O2 79.38(19) . 26_554 ?
S2 Sn1 O2 79.38(19) 54_455 26_554 ?
S2 Sn1 O2 79.38(19) 36_554 26_554 ?
S2 Sn1 S1 100.62(19) . . ?
S2 Sn1 S1 100.62(19) 54_455 . ?
S2 Sn1 S1 100.62(19) 36_554 . ?
S1 Sn1 O2 180.0(3) . 26_554 ?
Sn2 S5 Sn2 87.8(3) 59_455 31_554 ?
Sn2 S5 Sn2 87.8(3) . 59_455 ?
Sn2 S5 Sn2 87.8(3) . 31_554 ?
Sn1 S2 Sn2 93.5(3) . . ?
Sn2 O2 Sn2 116.9(4) 31_554 . ?
Sn2 O2 Sn2 116.9(4) 31_554 9 ?
Sn2 O2 Sn2 116.9(4) 9 . ?
Sn2 O2 Sn1 100.3(7) 31_554 26_554 ?
Sn2 O2 Sn1 100.3(7) . 26_554 ?
Sn2 O2 Sn1 100.3(7) 9 26_554 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.116 -0.514 -0.009 14469.4 585.9 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_bp009a              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This problem is due to limited crystal quality. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_bp079e
_database_code_depnum_ccdc_archive 'CCDC 1902906'
loop_
_audit_author_name
_audit_author_address
'Bertram Peters'
;Philipps-Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(O4 S20 Sn10)'
_chemical_formula_sum            'O4 S20 Sn10'
_chemical_formula_weight         1892.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   73.6160(17)
_cell_length_b                   73.6160(17)
_cell_length_c                   73.6160(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     398948(28)
_cell_formula_units_Z            136
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.395
_cell_measurement_theta_min      11.625
_shelx_estimated_absorpt_T_max   0.205
_shelx_estimated_absorpt_T_min   0.129
_exptl_absorpt_coefficient_mu    19.998
_exptl_absorpt_correction_T_max  0.0163
_exptl_absorpt_correction_T_min  0.0013
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             115872
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.116
_exptl_crystal_size_rad          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1740
_diffrn_reflns_av_unetI/netI     0.1508
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       77
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_number            171427
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        64.986
_diffrn_reflns_theta_max         64.986
_diffrn_reflns_theta_min         7.612
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4134
_reflns_number_total             15027
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.491
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.643
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         15027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      0.643
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+0.0092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(S3A) = Uanis(S4A)
;
_atom_sites_solution_hydrogens   .
_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
Sn6 Sn 0.41739(2) 0.65772(2) 0.41739(2) 0.1051(2) Uani 1 2 d S T P . .
Sn5A Sn 0.47903(2) 0.80526(2) 0.44474(2) 0.1088(2) Uani 1 2 d S T P . .
Sn2 Sn 0.46271(2) 0.64455(2) 0.42847(2) 0.11228(19) Uani 1 1 d . . . . .
Sn7 Sn 0.43511(2) 0.61582(2) 0.40082(2) 0.11416(19) Uani 1 1 d . . . . .
Sn2A Sn 0.49046(2) 0.75954(2) 0.45616(2) 0.1137(3) Uani 1 2 d S T P . .
Sn2B Sn 0.375000 0.84070(2) 0.375000 0.1169(4) Uani 1 4 d S T P . .
Sn5 Sn 0.44623(2) 0.60255(2) 0.44623(2) 0.1252(3) Uani 1 2 d S T P . .
Sn1A Sn 0.47894(2) 0.77106(2) 0.41101(2) 0.1262(3) Uani 1 2 d S T P . .
Sn1B Sn 0.40889(2) 0.84111(2) 0.34111(2) 0.1314(5) Uani 1 6 d S T P . .
Sn3 Sn 0.45120(2) 0.65776(2) 0.38369(2) 0.1322(2) Uani 1 1 d . . . . .
Sn3A Sn 0.50154(2) 0.74846(2) 0.50154(2) 0.1355(5) Uani 1 6 d S T P . .
Sn1 Sn 0.47336(2) 0.63145(2) 0.47336(2) 0.1366(3) Uani 1 2 d S T P . .
Sn10 Sn 0.41849(2) 0.57453(2) 0.41849(2) 0.1482(3) Uani 1 2 d S T P . .
S6B S 0.39891(4) 0.85109(4) 0.39891(4) 0.1116(16) Uani 1 6 d S T P . .
S5 S 0.44099(3) 0.66948(4) 0.44099(3) 0.1157(10) Uani 1 2 d S T P . .
S16 S 0.40249(3) 0.62970(4) 0.40249(3) 0.1132(9) Uani 1 2 d S T P . .
S7A S 0.44748(3) 0.76352(3) 0.41227(2) 0.1167(7) Uani 1 1 d . . . . .
S5A S 0.45953(3) 0.74230(4) 0.45953(3) 0.1173(10) Uani 1 2 d S T P . .
S9 S 0.42533(3) 0.67595(3) 0.39066(3) 0.1235(7) Uani 1 1 d . . . . .
S15A S 0.44358(3) 0.80642(3) 0.44358(3) 0.1084(16) Uani 1 6 d S T P . .
S2A S 0.49940(3) 0.75060(3) 0.42521(4) 0.1211(10) Uani 1 2 d S T P . .
S6 S 0.46589(3) 0.61109(3) 0.41791(3) 0.1257(7) Uani 1 1 d . . . . .
S3A S 0.51118(3) 0.73882(3) 0.47164(4) 0.1407(10) Uani 1 2 d S T P . .
S10 S 0.44544(3) 0.62805(3) 0.37151(3) 0.1314(7) Uani 1 1 d . . . . .
S3 S 0.47709(3) 0.66096(3) 0.40344(3) 0.1386(8) Uani 1 1 d . . . . .
S2 S 0.48865(3) 0.64752(3) 0.44920(3) 0.1361(8) Uani 1 1 d . . . . .
S14 S 0.42853(3) 0.58521(3) 0.38931(3) 0.1410(8) Uani 1 1 d . . . . .
S2B S 0.39216(3) 0.81826(4) 0.35784(3) 0.1428(12) Uani 1 2 d S T P . .
S8 S 0.46954(3) 0.59935(4) 0.46954(3) 0.1537(12) Uani 1 2 d S T P . .
S13 S 0.44153(3) 0.57007(4) 0.44153(3) 0.1659(14) Uani 1 2 d S T P . .
S1A S 0.48541(4) 0.76459(4) 0.37893(4) 0.1988(16) Uani 1 2 d S T P . .
S1B S 0.42813(4) 0.82187(4) 0.32187(4) 0.187(3) Uani 1 6 d S T P . .
S4A S 0.52089(4) 0.72911(4) 0.52089(4) 0.1407(10) Uani 1 6 d S T P . .
S4 S 0.46150(4) 0.67371(4) 0.35616(3) 0.2220(14) Uani 1 1 d . . . . .
S1 S 0.49668(3) 0.63225(5) 0.49668(3) 0.245(2) Uani 1 2 d S T P . .
S20 S 0.41074(4) 0.54315(5) 0.41074(4) 0.265(2) Uani 1 2 d S T P . .
O2 O 0.44020(5) 0.64183(5) 0.41124(5) 0.0948(13) Uani 1 1 d . . . . .
O1 O 0.44974(5) 0.63082(7) 0.44974(5) 0.102(2) Uani 1 2 d S T P . .
O4 O 0.42577(5) 0.60569(7) 0.42577(5) 0.102(2) Uani 1 2 d S T P . .
O1A O 0.47275(5) 0.77725(5) 0.44293(7) 0.0985(19) Uani 1 2 d S T P . .
O2A O 0.48236(8) 0.76764(8) 0.48236(8) 0.112(4) Uani 1 6 d S T P . .
O1B O 0.39030(7) 0.85970(7) 0.35970(7) 0.097(3) Uani 1 6 d S T P . .


_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
Sn6 S5 2.604(3) . ?
Sn6 S16 2.581(3) . ?
Sn6 S9 2.4520(19) . ?
Sn6 S9 2.4521(19) 120 ?
Sn6 O2 2.096(4) . ?
Sn6 O2 2.096(4) 120 ?
Sn5A S7A 2.4604(18) 133_765 ?
Sn5A S7A 2.4604(18) 60_564 ?
Sn5A S5A 2.613(3) 60_564 ?
Sn5A S15A 2.612(3) . ?
Sn5A O1A 2.118(3) 60_564 ?
Sn5A O1A 2.117(3) . ?
Sn2 S5 2.602(2) . ?
Sn2 S6 2.593(2) . ?
Sn2 S3 2.444(2) . ?
Sn2 S2 2.454(2) . ?
Sn2 O2 2.097(4) . ?
Sn2 O1 2.094(3) . ?
Sn7 S16 2.613(2) . ?
Sn7 S6 2.615(2) . ?
Sn7 S10 2.459(2) . ?
Sn7 S14 2.455(2) . ?
Sn7 O2 2.097(4) . ?
Sn7 O4 2.098(3) . ?
Sn2A S5A 2.618(2) . ?
Sn2A S5A 2.618(2) 60_564 ?
Sn2A S2A 2.461(3) . ?
Sn2A S3A 2.439(3) . ?
Sn2A O1A 2.086(5) . ?
Sn2A O2A 2.105(2) . ?
Sn2B S6B 2.604(3) . ?
Sn2B S6B 2.604(3) 75_545 ?
Sn2B S2B 2.433(3) 75_545 ?
Sn2B S2B 2.433(3) . ?
Sn2B O1B 2.120(2) . ?
Sn2B O1B 2.120(2) 75_545 ?
Sn5 S6 2.614(2) 120 ?
Sn5 S6 2.615(2) . ?
Sn5 S8 2.438(3) . ?
Sn5 S13 2.440(3) . ?
Sn5 O1 2.113(5) . ?
Sn5 O4 2.142(5) . ?
Sn1A S7A 2.3833(19) 133_765 ?
Sn1A S7A 2.3833(19) . ?
Sn1A S2A 2.373(3) . ?
Sn1A S1A 2.455(3) . ?
Sn1A O1A 2.437(5) . ?
Sn1B S2B 2.422(3) 10_655 ?
Sn1B S2B 2.422(3) 7_564 ?
Sn1B S2B 2.422(3) . ?
Sn1B S1B 2.454(6) . ?
Sn1B O1B 2.370(9) . ?
Sn3 S9 2.384(2) . ?
Sn3 S10 2.401(2) . ?
Sn3 S3 2.409(2) . ?
Sn3 S4 2.462(2) . ?
Sn3 O2 2.479(4) . ?
Sn3A S3A 2.419(3) 78_456 ?
Sn3A S3A 2.419(3) . ?
Sn3A S3A 2.419(3) 60_564 ?
Sn3A S4A 2.467(5) . ?
Sn3A O2A 2.446(10) . ?
Sn1 S2 2.414(2) 120 ?
Sn1 S2 2.415(2) . ?
Sn1 S8 2.396(3) . ?
Sn1 S1 2.428(3) . ?
Sn1 O1 2.460(5) . ?
Sn10 S14 2.404(2) . ?
Sn10 S14 2.404(2) 120 ?
Sn10 S13 2.421(3) . ?
Sn10 S20 2.447(3) . ?
Sn10 O4 2.416(5) . ?

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
S16 Sn6 S5 146.35(9) . . ?
S9 Sn6 S5 101.22(6) 120 . ?
S9 Sn6 S5 101.22(6) . . ?
S9 Sn6 S16 101.39(6) 120 . ?
S9 Sn6 S16 101.39(6) . . ?
S9 Sn6 S9 94.76(10) . 120 ?
O2 Sn6 S5 78.19(11) . . ?
O2 Sn6 S5 78.19(11) 120 . ?
O2 Sn6 S16 78.60(11) 120 . ?
O2 Sn6 S16 78.61(11) . . ?
O2 Sn6 S9 86.64(11) 120 120 ?
O2 Sn6 S9 178.58(12) . 120 ?
O2 Sn6 S9 86.63(11) . . ?
O2 Sn6 S9 178.57(12) 120 . ?
O2 Sn6 O2 92.0(2) 120 . ?
S7A Sn5A S7A 96.30(9) 60_564 133_765 ?
S7A Sn5A S5A 100.99(6) 60_564 60_564 ?
S7A Sn5A S5A 100.99(6) 133_765 60_564 ?
S7A Sn5A S15A 101.17(7) 60_564 . ?
S7A Sn5A S15A 101.17(7) 133_765 . ?
S15A Sn5A S5A 146.52(10) . 60_564 ?
O1A Sn5A S7A 84.70(15) 60_564 60_564 ?
O1A Sn5A S7A 178.86(16) 60_564 133_765 ?
O1A Sn5A S7A 84.71(15) . 133_765 ?
O1A Sn5A S7A 178.85(16) . 60_564 ?
O1A Sn5A S5A 78.25(14) . 60_564 ?
O1A Sn5A S5A 78.25(14) 60_564 60_564 ?
O1A Sn5A S15A 79.16(14) 60_564 . ?
O1A Sn5A S15A 79.15(14) . . ?
O1A Sn5A O1A 94.3(3) 60_564 . ?
S6 Sn2 S5 146.21(7) . . ?
S3 Sn2 S5 100.64(7) . . ?
S3 Sn2 S6 101.78(7) . . ?
S3 Sn2 S2 95.04(7) . . ?
S2 Sn2 S5 101.27(8) . . ?
S2 Sn2 S6 101.58(7) . . ?
O2 Sn2 S5 78.22(12) . . ?
O2 Sn2 S6 78.42(11) . . ?
O2 Sn2 S3 86.17(11) . . ?
O2 Sn2 S2 178.76(12) . . ?
O2 Sn2 O1 92.61(17) . . ?
O1 Sn2 S5 78.20(14) . . ?
O1 Sn2 S6 78.85(14) . . ?
O1 Sn2 S3 178.48(16) . . ?
O1 Sn2 S2 86.17(15) . . ?
S16 Sn7 S6 145.67(7) . . ?
S10 Sn7 S16 100.50(6) . . ?
S10 Sn7 S6 101.70(7) . . ?
S14 Sn7 S16 101.18(8) . . ?
S14 Sn7 S6 102.41(7) . . ?
S14 Sn7 S10 95.40(7) . . ?
O2 Sn7 S16 77.86(12) . . ?
O2 Sn7 S6 77.92(12) . . ?
O2 Sn7 S10 86.05(11) . . ?
O2 Sn7 S14 178.40(12) . . ?
O2 Sn7 O4 93.62(17) . . ?
O4 Sn7 S16 78.28(14) . . ?
O4 Sn7 S6 79.36(14) . . ?
O4 Sn7 S10 178.78(15) . . ?
O4 Sn7 S14 84.92(15) . . ?
S5A Sn2A S5A 146.48(10) 60_564 . ?
S2A Sn2A S5A 100.99(5) . . ?
S2A Sn2A S5A 101.00(5) . 60_564 ?
S3A Sn2A S5A 101.33(6) . . ?
S3A Sn2A S5A 101.33(6) . 60_564 ?
S3A Sn2A S2A 95.64(10) . . ?
O1A Sn2A S5A 78.67(7) . . ?
O1A Sn2A S5A 78.67(7) . 60_564 ?
O1A Sn2A S2A 84.37(17) . . ?
O1A Sn2A S3A 179.99(17) . . ?
O1A Sn2A O2A 94.2(3) . . ?
O2A Sn2A S5A 78.69(7) . 60_564 ?
O2A Sn2A S5A 78.69(7) . . ?
O2A Sn2A S2A 178.6(3) . . ?
O2A Sn2A S3A 85.8(3) . . ?
S6B Sn2B S6B 145.85(16) . 75_545 ?
S2B Sn2B S6B 101.50(5) 75_545 . ?
S2B Sn2B S6B 101.50(6) 75_545 75_545 ?
S2B Sn2B S6B 101.50(5) . 75_545 ?
S2B Sn2B S6B 101.50(5) . . ?
S2B Sn2B S2B 94.47(15) 75_545 . ?
O1B Sn2B S6B 78.82(8) . . ?
O1B Sn2B S6B 78.83(8) . 75_545 ?
O1B Sn2B S6B 78.82(8) 75_545 . ?
O1B Sn2B S6B 78.83(8) 75_545 75_545 ?
O1B Sn2B S2B 84.1(3) . . ?
O1B Sn2B S2B 178.5(3) 75_545 . ?
O1B Sn2B S2B 84.1(3) 75_545 75_545 ?
O1B Sn2B S2B 178.5(3) . 75_545 ?
O1B Sn2B O1B 97.4(5) 75_545 . ?
S6 Sn5 S6 145.56(9) 120 . ?
S8 Sn5 S6 101.24(5) . . ?
S8 Sn5 S6 101.24(5) . 120 ?
S8 Sn5 S13 96.02(11) . . ?
S13 Sn5 S6 101.61(5) . . ?
S13 Sn5 S6 101.61(5) . 120 ?
O1 Sn5 S6 78.04(6) . 120 ?
O1 Sn5 S6 78.04(6) . . ?
O1 Sn5 S8 85.60(16) . . ?
O1 Sn5 S13 178.38(18) . . ?
O1 Sn5 O4 93.7(2) . . ?
O4 Sn5 S6 78.62(6) . 120 ?
O4 Sn5 S6 78.62(6) . . ?
O4 Sn5 S8 179.35(17) . . ?
O4 Sn5 S13 84.63(16) . . ?
S7A Sn1A S7A 116.83(10) 133_765 . ?
S7A Sn1A S1A 100.43(7) 133_765 . ?
S7A Sn1A S1A 100.42(7) . . ?
S7A Sn1A O1A 79.88(8) . . ?
S7A Sn1A O1A 79.87(8) 133_765 . ?
S2A Sn1A S7A 116.85(5) . 133_765 ?
S2A Sn1A S7A 116.85(5) . . ?
S2A Sn1A S1A 100.22(12) . . ?
S2A Sn1A O1A 79.18(15) . . ?
O1A Sn1A S1A 179.4(2) . . ?
S2B Sn1B S2B 116.62(5) . 7_564 ?
S2B Sn1B S2B 116.62(5) 7_564 10_655 ?
S2B Sn1B S2B 116.62(5) . 10_655 ?
S2B Sn1B S1B 100.73(8) 10_655 . ?
S2B Sn1B S1B 100.73(8) 7_564 . ?
S2B Sn1B S1B 100.73(8) . . ?
O1B Sn1B S2B 79.27(8) . 10_655 ?
O1B Sn1B S2B 79.27(8) . . ?
O1B Sn1B S2B 79.27(8) . 7_564 ?
O1B Sn1B S1B 180.0(3) . . ?
S9 Sn3 S10 116.80(7) . . ?
S9 Sn3 S3 116.56(7) . . ?
S9 Sn3 S4 98.93(9) . . ?
S9 Sn3 O2 80.12(10) . . ?
S10 Sn3 S3 117.01(7) . . ?
S10 Sn3 S4 100.47(9) . . ?
S10 Sn3 O2 79.46(10) . . ?
S3 Sn3 S4 101.92(8) . . ?
S3 Sn3 O2 79.09(10) . . ?
S4 Sn3 O2 178.86(12) . . ?
S3A Sn3A S3A 116.60(5) 60_564 78_456 ?
S3A Sn3A S3A 116.60(5) 60_564 . ?
S3A Sn3A S3A 116.60(5) 78_456 . ?
S3A Sn3A S4A 100.75(7) 60_564 . ?
S3A Sn3A S4A 100.75(7) 78_456 . ?
S3A Sn3A S4A 100.75(7) . . ?
S3A Sn3A O2A 79.25(7) 60_564 . ?
S3A Sn3A O2A 79.25(7) . . ?
S3A Sn3A O2A 79.25(7) 78_456 . ?
O2A Sn3A S4A 180.0(4) . . ?
S2 Sn1 S2 116.52(10) 120 . ?
S2 Sn1 S1 100.34(7) . . ?
S2 Sn1 S1 100.34(7) 120 . ?
S2 Sn1 O1 79.51(8) . . ?
S2 Sn1 O1 79.51(8) 120 . ?
S8 Sn1 S2 116.83(6) . 120 ?
S8 Sn1 S2 116.83(6) . . ?
S8 Sn1 S1 100.96(12) . . ?
S8 Sn1 O1 79.35(15) . . ?
S1 Sn1 O1 179.69(18) . . ?
S14 Sn10 S14 116.25(10) . 120 ?
S14 Sn10 S13 117.07(6) . . ?
S14 Sn10 S13 117.07(6) 120 . ?
S14 Sn10 S20 99.92(7) 120 . ?
S14 Sn10 S20 99.91(7) . . ?
S13 Sn10 S20 101.46(13) . . ?
O4 Sn10 S14 79.60(8) . . ?
O4 Sn10 S14 79.59(8) . 120 ?
O4 Sn10 S13 79.50(15) . . ?
O4 Sn10 S20 179.04(19) . . ?
Sn2B S6B Sn2B 86.56(12) 10_655 78_456 ?
Sn2B S6B Sn2B 86.57(12) 10_655 . ?
Sn2B S6B Sn2B 86.57(12) 78_456 . ?
Sn6 S5 Sn2 86.54(7) . . ?
Sn6 S5 Sn2 86.53(7) . 120 ?
Sn2 S5 Sn2 86.44(8) . 120 ?
Sn6 S16 Sn7 86.68(7) . . ?
Sn6 S16 Sn7 86.67(7) . 120 ?
Sn7 S16 Sn7 86.17(8) . 120 ?
Sn1A S7A Sn5A 93.77(6) . 78_456 ?
Sn5A S5A Sn2A 86.08(7) 78_456 . ?
Sn5A S5A Sn2A 86.08(7) 78_456 78_456 ?
Sn2A S5A Sn2A 86.00(8) . 78_456 ?
Sn3 S9 Sn6 93.20(7) . . ?
Sn5A S15A Sn5A 86.19(11) . 78_456 ?
Sn5A S15A Sn5A 86.19(11) 60_564 78_456 ?
Sn5A S15A Sn5A 86.19(11) . 60_564 ?
Sn1A S2A Sn2A 93.94(10) . . ?
Sn2 S6 Sn7 86.55(6) . . ?
Sn2 S6 Sn5 86.54(6) . . ?
Sn5 S6 Sn7 86.33(6) . . ?
Sn3A S3A Sn2A 93.33(11) . . ?
Sn3 S10 Sn7 93.47(7) . . ?
Sn3 S3 Sn2 93.69(7) . . ?
Sn1 S2 Sn2 92.97(7) . . ?
Sn10 S14 Sn7 93.00(7) . . ?
Sn1B S2B Sn2B 93.23(11) . . ?
Sn1 S8 Sn5 94.03(10) . . ?
Sn10 S13 Sn5 93.78(11) . . ?
Sn6 O2 Sn3 100.05(15) . . ?
Sn2 O2 Sn6 116.69(17) . . ?
Sn2 O2 Sn7 116.73(19) . . ?
Sn2 O2 Sn3 101.05(14) . . ?
Sn7 O2 Sn6 116.47(17) . . ?
Sn7 O2 Sn3 101.02(14) . . ?
Sn2 O1 Sn2 116.7(3) 120 . ?
Sn2 O1 Sn5 116.11(14) . . ?
Sn2 O1 Sn5 116.10(14) 120 . ?
Sn2 O1 Sn1 101.36(15) 120 . ?
Sn2 O1 Sn1 101.35(15) . . ?
Sn5 O1 Sn1 101.0(2) . . ?
Sn7 O4 Sn7 116.6(3) . 120 ?
Sn7 O4 Sn5 115.06(15) . . ?
Sn7 O4 Sn5 115.05(15) 120 . ?
Sn7 O4 Sn10 102.47(16) . . ?
Sn7 O4 Sn10 102.48(16) 120 . ?
Sn5 O4 Sn10 102.1(2) . . ?
Sn5A O1A Sn5A 114.9(3) 78_456 . ?
Sn5A O1A Sn1A 101.64(16) . . ?
Sn5A O1A Sn1A 101.64(16) 78_456 . ?
Sn2A O1A Sn5A 116.30(15) . 78_456 ?
Sn2A O1A Sn5A 116.31(15) . . ?
Sn2A O1A Sn1A 102.5(2) . . ?
Sn2A O2A Sn2A 116.05(18) 60_564 78_456 ?
Sn2A O2A Sn2A 116.05(18) . 60_564 ?
Sn2A O2A Sn2A 116.05(18) . 78_456 ?
Sn2A O2A Sn3A 101.6(3) 78_456 . ?
Sn2A O2A Sn3A 101.6(3) . . ?
Sn2A O2A Sn3A 101.6(3) 60_564 . ?
Sn2B O1B Sn2B 114.77(18) 10_655 29_554 ?
Sn2B O1B Sn2B 114.77(18) 10_655 . ?
Sn2B O1B Sn2B 114.77(18) 29_554 . ?
Sn2B O1B Sn1B 103.4(2) 10_655 . ?
Sn2B O1B Sn1B 103.4(2) . . ?
Sn2B O1B Sn1B 103.4(2) 29_554 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.105 -0.982 -0.801 301247.1 55745.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bp060a_pl
_database_code_depnum_ccdc_archive 'CCDC 1902969'
loop_
_audit_author_name
_audit_author_address
'Bertram Peters'
;Philipps-Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H9 O4 S20 Sn10'
_chemical_formula_sum            'C3 H9 O4 S20 Sn10'
_chemical_formula_weight         1937.20
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'

_cell_length_a                   18.9995(7)
_cell_length_b                   18.9995(7)
_cell_length_c                   31.8469(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9955.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    421
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.495
_cell_measurement_theta_min      6.765
_shelx_estimated_absorpt_T_max   0.293
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    23.580
_exptl_absorpt_correction_T_max  0.0377
_exptl_absorpt_correction_T_min  0.0042
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3516
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.069
_exptl_crystal_size_rad          0.0617
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18008
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.995
_diffrn_reflns_theta_min         8.260
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1257
_reflns_number_total             3419
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.644
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      0.833
_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)+(0.1205P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(S20)
3. Others
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
4.a Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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
Sn7 Sn 0.39595(3) 0.60405(3) 0.11263(3) 0.1495(5) Uani 1 2 d S T P . .
Sn2 Sn 0.27086(3) 0.54171(7) 0.02116(3) 0.1560(5) Uani 1 2 d S T P . .
Sn10 Sn 0.58089(8) 0.79045(4) 0.11217(3) 0.1738(6) Uani 1 2 d S T P . .
Sn1 Sn 0.333333 0.666667 -0.06958(5) 0.1829(9) Uani 1 6 d S T P . .
S16 S 0.333333 0.666667 0.16368(19) 0.140(2) Uani 1 6 d S T P . .
S6 S 0.42073(15) 0.57927(15) 0.03466(11) 0.1610(15) Uani 1 2 d S T P . .
S14 S 0.53129(19) 0.6578(2) 0.14299(9) 0.1686(11) Uani 1 1 d . . . . .
S3 S 0.19790(14) 0.3958(3) 0.03810(13) 0.1799(17) Uani 1 2 d S T P . .
S2 S 0.26236(15) 0.5247(3) -0.05573(14) 0.1810(18) Uani 1 2 d S T P . .
S20 S 0.7187(4) 0.8594(2) 0.1404(2) 0.286(3) Uani 1 2 d S T P . .
S1 S 0.333333 0.666667 -0.1484(3) 0.286(3) Uani 1 6 d S T P . .
O2 O 0.2795(3) 0.5590(5) 0.0860(2) 0.142(3) Uani 1 2 d S T P . .
O1 O 0.333333 0.666667 0.0096(4) 0.155(6) Uani 1 6 d S T P . .
C17 C 0.798(3) 0.833(3) 0.1016(19) 0.44(3) Uiso 0.5 1 d . . . . .
H17A H 0.821775 0.808187 0.118961 0.663 Uiso 0.5 1 calc GR . . . .
H17B H 0.840879 0.883929 0.089491 0.663 Uiso 0.5 1 calc GR . . . .
H17C H 0.765686 0.795886 0.078996 0.663 Uiso 0.5 1 calc GR . . . .


_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
Sn7 S16 2.625(4) . ?
Sn7 S6 2.614(4) . ?
Sn7 S14 2.442(3) . ?
Sn7 S14 2.442(3) 22_665 ?
Sn7 O2 2.111(4) 3_665 ?
Sn7 O2 2.111(4) . ?
Sn2 S6 2.602(3) . ?
Sn2 S6 2.602(3) 5_565 ?
Sn2 S3 2.461(5) . ?
Sn2 S2 2.465(5) . ?
Sn2 O2 2.084(8) . ?
Sn2 O1 2.089(2) . ?
Sn10 S14 2.413(3) 24_565 ?
Sn10 S14 2.413(3) . ?
Sn10 S3 2.390(4) 3_665 ?
Sn10 S20 2.439(6) . ?
Sn10 O2 2.449(9) 3_665 ?
Sn1 S2 2.377(5) 5_565 ?
Sn1 S2 2.377(5) . ?
Sn1 S2 2.377(5) 3_665 ?
Sn1 S1 2.510(11) . ?
Sn1 O1 2.521(12) . ?
S20 C17 2.18(5) . ?
S20 C17 2.18(5) 24_565 ?

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
S6 Sn7 S16 146.45(15) . . ?
S14 Sn7 S16 100.73(10) . . ?
S14 Sn7 S16 100.73(10) 22_665 . ?
S14 Sn7 S6 101.82(10) . . ?
S14 Sn7 S6 101.81(10) 22_665 . ?
S14 Sn7 S14 94.75(16) . 22_665 ?
O2 Sn7 S16 79.2(2) . . ?
O2 Sn7 S16 79.2(2) 3_665 . ?
O2 Sn7 S6 78.0(2) 3_665 . ?
O2 Sn7 S6 78.0(2) . . ?
O2 Sn7 S14 179.2(3) . . ?
O2 Sn7 S14 86.0(3) 3_665 . ?
O2 Sn7 S14 86.0(3) . 22_665 ?
O2 Sn7 S14 179.2(2) 3_665 22_665 ?
O2 Sn7 O2 93.2(5) . 3_665 ?
S6 Sn2 S6 146.37(17) . 5_565 ?
S3 Sn2 S6 101.28(8) . 5_565 ?
S3 Sn2 S6 101.28(8) . . ?
S3 Sn2 S2 96.15(16) . . ?
S2 Sn2 S6 101.01(8) . 5_565 ?
S2 Sn2 S6 101.01(8) . . ?
O2 Sn2 S6 78.69(10) . . ?
O2 Sn2 S6 78.69(10) . 5_565 ?
O2 Sn2 S3 85.2(3) . . ?
O2 Sn2 S2 178.7(3) . . ?
O2 Sn2 O1 92.3(4) . . ?
O1 Sn2 S6 78.19(11) . . ?
O1 Sn2 S6 78.19(11) . 5_565 ?
O1 Sn2 S3 177.5(3) . . ?
O1 Sn2 S2 86.3(4) . . ?
S14 Sn10 S14 116.14(15) . 24_565 ?
S14 Sn10 S20 99.48(11) . . ?
S14 Sn10 S20 99.48(11) 24_565 . ?
S14 Sn10 O2 79.67(13) 24_565 3_665 ?
S14 Sn10 O2 79.67(13) . 3_665 ?
S3 Sn10 S14 117.11(8) 3_665 . ?
S3 Sn10 S14 117.11(8) 3_665 24_565 ?
S3 Sn10 S20 102.4(2) 3_665 . ?
S3 Sn10 O2 79.3(2) 3_665 3_665 ?
S20 Sn10 O2 178.3(2) . 3_665 ?
S2 Sn1 S2 116.64(7) 3_665 . ?
S2 Sn1 S2 116.63(7) 5_565 3_665 ?
S2 Sn1 S2 116.64(7) 5_565 . ?
S2 Sn1 S1 100.70(11) 3_665 . ?
S2 Sn1 S1 100.70(11) . . ?
S2 Sn1 S1 100.70(11) 5_565 . ?
S2 Sn1 O1 79.30(11) 5_565 . ?
S2 Sn1 O1 79.30(11) . . ?
S2 Sn1 O1 79.30(11) 3_665 . ?
S1 Sn1 O1 180.0 . . ?
Sn7 S16 Sn7 85.67(15) 5_565 . ?
Sn7 S16 Sn7 85.68(15) 5_565 3_665 ?
Sn7 S16 Sn7 85.67(15) 3_665 . ?
Sn2 S6 Sn7 86.30(12) . . ?
Sn2 S6 Sn7 86.29(12) 3_665 . ?
Sn2 S6 Sn2 86.36(16) 3_665 . ?
Sn10 S14 Sn7 93.20(11) . . ?
Sn10 S3 Sn2 93.42(15) 5_565 . ?
Sn1 S2 Sn2 94.19(17) . . ?
C17 S20 Sn10 110.2(15) 24_565 . ?
C17 S20 Sn10 110.2(15) . . ?
C17 S20 C17 70(3) 24_565 . ?
Sn7 O2 Sn7 115.5(4) . 5_565 ?
Sn7 O2 Sn10 101.1(3) 5_565 5_565 ?
Sn7 O2 Sn10 101.1(3) . 5_565 ?
Sn2 O2 Sn7 116.5(2) . . ?
Sn2 O2 Sn7 116.5(2) . 5_565 ?
Sn2 O2 Sn10 102.1(3) . 5_565 ?
Sn2 O1 Sn2 116.9(2) 5_565 3_665 ?
Sn2 O1 Sn2 116.9(2) 5_565 . ?
Sn2 O1 Sn2 116.9(2) 3_665 . ?
Sn2 O1 Sn1 100.2(3) 5_565 . ?
Sn2 O1 Sn1 100.2(3) . . ?
Sn2 O1 Sn1 100.2(3) 3_665 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.123 -0.718 -0.084 6630.8 511.9 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT026_bp060a_pl           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 37% Check
RESPONSE: This problem is due to limited crystal quality.
;
_vrf_PLAT242_bp060a_pl           
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of Sn10 Check
RESPONSE: The Uiso value of Sn10 is is 0.1738(6), hence perfectly within the
numbers of other Sn atoms: 0.1495(5), 0.1560(5), and 0.1829(9).
;
_vrf_PLAT910_bp060a_pl           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 21 Note
RESPONSE: This problem is due to limited crystal quality.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_b51_p_1
_database_code_depnum_ccdc_archive 'CCDC 1902905'
loop_
_audit_author_name
_audit_author_address
'Bertram Peters'
;Philipps-Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2019-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C3 H9 O4 S20 Sn10), 0.5(C4 H12 O4 S20 Sn10), 0.5(C7 H11 N2), 0.5(C5.5 H8 N2), 0.5(C7.5 H13.5 N2), 0.5(C8.33 H15 N2), C9 H17 N2, 0.5(C6.75 H9.92 N2), 0.5(C5.5 H7 N2)'
_chemical_formula_sum            'C32.79 H59.71 N8 O4 S20 Sn10'
_chemical_formula_weight         2458.20
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1046(5)
_cell_length_b                   21.8727(10)
_cell_length_c                   27.9377(12)
_cell_angle_alpha                79.966(4)
_cell_angle_beta                 79.823(3)
_cell_angle_gamma                84.995(3)
_cell_volume                     7748.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    886
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      55.605
_cell_measurement_theta_min      6.63
_shelx_estimated_absorpt_T_max   0.300
_shelx_estimated_absorpt_T_min   0.068
_exptl_absorpt_coefficient_mu    30.510
_exptl_absorpt_correction_T_max  0.0227
_exptl_absorpt_correction_T_min  0.0001
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4658
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.052
_exptl_crystal_size_rad          0.0785
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73246
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.563
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21424
_reflns_number_total             28890
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Sheldrick, 2015)'
_refine_diff_density_max         3.069
_refine_diff_density_min         -2.558
_refine_diff_density_rms         0.359
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         28890
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.1157
_refine_ls_restrained_S_all      1.403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3359
_refine_ls_wR_factor_ref         0.3620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1A-C4A
 1.379 with sigma of 0.02
 C5A-C4A
 1.535 with sigma of 0.02
 C3A-C4A
 2.523 with sigma of 0.02
 C1B-C4B
 2.523 with sigma of 0.02
 C5B-C4B
 1.52 with sigma of 0.02
 C1G-C8G
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C0AA) = Uanis(C026)
Uanis(C123) = Uanis(C61)
Uanis(C5A) = Uanis(C2A)
Uanis(S4) = Uanis(S17)
Uanis(C9) = Uanis(C8)
Uanis(N1A) = Uanis(N2A)
Uanis(C4A) = Uanis(C6A)
Uanis(C1A) = Uanis(C9A)
Uanis(C3A) = Uanis(C2A)
4. Others
 Fixed Sof: C5C(0.5) H5CA(0.5) H5CB(0.5) C6C(0.5) C4G(0.5) C5B(0.5) H5BA(0.5)
 H5BB(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5)
 C7D(0.33333) H7DA(0.33333) H7DB(0.33333) H7DC(0.33333) C4E(0.6666)
 H4EA(0.6666) H4EB(0.6666) C5E(0.6666) H5EA(0.6666) H5EB(0.6666) C9E(0.75)
 H9EA(0.75) H9EB(0.75) H9EC(0.75) C6E(0.6666) C9F(0.5) H9FA(0.5) H9FB(0.5)
 H9FC(0.5) C8F(0.5) H8FA(0.5) H8FB(0.5) H8FC(0.5) C5F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C5C(H5CA,H5CB), C4C(H4CA,H4CB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,
 H6BB), C5D(H5DA,H5DB), C4D(H4DA,H4DB), C6D(H6DA,H6DB), C4(H4A,H4B), C5(H5A,
 H5B), C6(H6A,H6B), C4E(H4EA,H4EB), C5E(H5EA,H5EB), C5A(H5AA,H5AB), C6A(H6AA,
 H6AB), C4A(H4AA,H4AB), C4F(H4FA,H4FB)
5.b Me refined with riding coordinates:
 C123(H12A,H12B,H12C), C0AA(H0AA,H0AB,H0AC), C8C(H8CA,H8CB,H8CC), C8G(H8GA,
 H8GB,H8GC), C9G(H9GA,H9GB,H9GC), C7B(H7BA,H7BB,H7BC), C7D(H7DA,H7DB,H7DC),
 C9(H9A,H9B,H9C), C8E(H8EA,H8EB,H8EC), C9E(H9EA,H9EB,H9EC)
5.c Aromatic/amide H refined with riding coordinates:
 C3C(H3C), C2C(H2C), C2G(H2G), C3G(H3G), C3(H3), C2(H2), C2A(H2A), C3A(H3A),
 C2D(H2D), C3D(H3D), C3B(H3B), C2B(H2B), C2E(H2E), C3E(H3E), C3F(H3F), C2F(H2F)
5.d Fitted pentagon refined as free rotating group:
 C1(N1,C3,C2,N2), C1D(N2D,C2D,C3D,N1D), N2B(C1B,N1B,C3B,C2B), C1E(N2E,C2E,C3E,
 N1E), N1F(C3F,C2F,N2F,C1F)
5.e Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C61(H61A,H61B,H61C), C026(H02A,H02B,H02C), C69(H69A,H69B,
 H69C), C71(H71A,H71B,H71C), C9C(H9CA,H9CB,H9CC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,
 H9BB,H9BC), C8D(H8DA,H8DB,H8DC), C9D(H9DA,H9DB,H9DC), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC),
 C9F(H9FA,H9FB,H9FC), C8F(H8FA,H8FB,H8FC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.78273(7) 0.71289(5) 0.56107(3) 0.0664(2) Uani 1 1 d . . . . .
Sn2 Sn 0.78388(7) 0.54797(4) 0.58575(3) 0.0652(2) Uani 1 1 d . . . . .
Sn3 Sn 0.77840(8) 0.38384(5) 0.61148(4) 0.0739(3) Uani 1 1 d . . . . .
Sn4 Sn 0.55818(7) 0.64036(5) 0.62814(4) 0.0691(3) Uani 1 1 d . . . . .
Sn5 Sn 0.78592(7) 0.63381(4) 0.68261(3) 0.0642(2) Uani 1 1 d . . . . .
Sn6 Sn 0.55539(7) 0.47525(5) 0.65364(4) 0.0718(3) Uani 1 1 d . . . . .
Sn7 Sn 0.78507(7) 0.46798(5) 0.70787(4) 0.0678(2) Uani 1 1 d . . . . .
Sn10 Sn 0.78920(10) 0.55412(6) 0.80352(4) 0.0838(3) Uani 1 1 d . . . . .
Sn9 Sn 0.56083(8) 0.55999(5) 0.75101(4) 0.0750(3) Uani 1 1 d . . . . .
Sn8 Sn 0.33311(8) 0.56784(6) 0.69711(6) 0.0955(4) Uani 1 1 d . . . . .
S1 S 0.8524(3) 0.80374(18) 0.50568(14) 0.0732(8) Uani 1 1 d . . . . .
S2 S 0.8556(3) 0.62898(17) 0.51791(13) 0.0694(8) Uani 1 1 d . . . . .
S3 S 0.8609(3) 0.45915(17) 0.54586(14) 0.0729(8) Uani 1 1 d . . . . .
S4 S 0.8223(4) 0.2852(3) 0.5820(3) 0.1246(15) Uani 1 1 d . . . . .
S5 S 0.5886(3) 0.55419(18) 0.57219(14) 0.0722(8) Uani 1 1 d . . . . .
S6 S 0.9093(2) 0.54499(18) 0.64839(13) 0.0702(8) Uani 1 1 d . . . . .
S7 S 0.5983(3) 0.73362(18) 0.56500(14) 0.0722(8) Uani 1 1 d . . . . .
S8 S 0.8585(2) 0.72715(17) 0.62991(13) 0.0678(7) Uani 1 1 d . . . . .
S9 S 0.5940(3) 0.3763(2) 0.62154(18) 0.0839(10) Uani 1 1 d . . . . .
S10 S 0.8563(3) 0.36679(18) 0.68506(15) 0.0747(8) Uani 1 1 d . . . . .
S11 S 0.3683(3) 0.6606(2) 0.63834(19) 0.0871(11) Uani 1 1 d . . . . .
S12 S 0.3639(3) 0.4718(2) 0.66657(19) 0.0872(11) Uani 1 1 d . . . . .
S13 S 0.8614(3) 0.6465(2) 0.75453(14) 0.0751(9) Uani 1 1 d . . . . .
S14 S 0.8595(4) 0.4541(2) 0.78393(15) 0.0872(11) Uani 1 1 d . . . . .
S15 S 0.5946(3) 0.67529(17) 0.70786(13) 0.0702(8) Uani 1 1 d . . . . .
S16 S 0.5927(3) 0.44169(19) 0.74390(15) 0.0774(9) Uani 1 1 d . . . . .
S18 S 0.3718(3) 0.5666(2) 0.77740(19) 0.0925(12) Uani 1 1 d . . . . .
S19 S 0.6052(4) 0.5604(2) 0.83301(16) 0.0925(12) Uani 1 1 d . . . . .
S20 S 0.8660(6) 0.5580(3) 0.8762(2) 0.130(2) Uani 1 1 d . . . . .
O1 O 0.7199(6) 0.6225(5) 0.6221(3) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.7173(6) 0.4816(4) 0.6439(3) 0.067(2) Uani 1 1 d . . . . .
O3 O 0.5273(7) 0.5589(5) 0.6813(4) 0.071(2) Uani 1 1 d . . . . .
O4 O 0.7209(7) 0.5543(5) 0.7259(3) 0.068(2) Uani 1 1 d . . . . .
C51 C 0.7881(16) 0.8032(10) 0.4524(7) 0.097(5) Uani 1 1 d . . . . .
H51A H 0.814356 0.836071 0.425562 0.146 Uiso 1 1 calc GR . . . .
H51B H 0.712936 0.810610 0.461861 0.146 Uiso 1 1 calc GR . . . .
H51C H 0.802597 0.762774 0.441321 0.146 Uiso 1 1 calc GR . . . .
C61 C 0.959(2) 0.2733(13) 0.5881(10) 0.133(6) Uani 1 1 d . . . . .
H61A H 0.993426 0.243681 0.566986 0.200 Uiso 1 1 calc GR . . . .
H61B H 0.965260 0.256919 0.622501 0.200 Uiso 1 1 calc GR . . . .
H61C H 0.992247 0.313090 0.578136 0.200 Uiso 1 1 calc GR . . . .
C123 C 0.797(2) 0.4914(13) 0.9185(10) 0.133(6) Uani 1 1 d . . . A 1
H12A H 0.819214 0.485836 0.950823 0.200 Uiso 1 1 calc R . . A 1
H12B H 0.721875 0.500765 0.922365 0.200 Uiso 1 1 calc R . . A 1
H12C H 0.814587 0.453129 0.904339 0.200 Uiso 1 1 calc R . . A 1
S17 S 0.1455(4) 0.5764(3) 0.7197(3) 0.1246(15) Uani 1 1 d . . . B -2
Sn1A Sn 0.69336(7) 0.99047(6) 0.79587(3) 0.0760(3) Uani 1 1 d . . . . .
Sn2A Sn 0.45819(7) 0.92126(5) 0.85382(3) 0.0657(2) Uani 1 1 d . . . . .
Sn3A Sn 0.22404(8) 0.85176(5) 0.91349(3) 0.0740(3) Uani 1 1 d . . . . .
Sn4A Sn 0.48010(6) 1.00310(4) 0.73075(3) 0.0622(2) Uani 1 1 d . . . . .
Sn5A Sn 0.46715(7) 1.08705(5) 0.82945(3) 0.0657(2) Uani 1 1 d . . . . .
Sn6A Sn 0.24255(6) 0.93206(4) 0.79011(3) 0.0617(2) Uani 1 1 d . . . . .
Sn7A Sn 0.23164(7) 1.01605(4) 0.88933(3) 0.0638(2) Uani 1 1 d . . . . .
Sn8A Sn 0.26877(7) 1.01239(4) 0.66813(3) 0.0631(2) Uani 1 1 d . . . . .
Sn9A Sn 0.25023(7) 1.09700(4) 0.76589(3) 0.0616(2) Uani 1 1 d . . . . .
Sn11 Sn 0.24036(8) 1.17887(5) 0.86486(3) 0.0717(3) Uani 1 1 d . . . . .
S1A S 0.8806(3) 0.9684(3) 0.79109(18) 0.1038(15) Uani 1 1 d . . . . .
S2A S 0.6447(3) 0.8984(2) 0.85368(13) 0.0746(9) Uani 1 1 d . . . . .
S3A S 0.4053(3) 0.8259(2) 0.91180(14) 0.0800(9) Uani 1 1 d . . . . .
S4A S 0.1507(5) 0.7644(3) 0.97289(18) 0.1048(14) Uani 1 1 d . . . . .
S5A S 0.4377(2) 0.88866(17) 0.77058(11) 0.0650(7) Uani 1 1 d . . . . .
S6A S 0.4204(3) 1.00645(18) 0.90991(11) 0.0699(8) Uani 1 1 d . . . . .
S7A S 0.6718(3) 0.9929(2) 0.71171(12) 0.0729(8) Uani 1 1 d . . . . .
S8A S 0.6582(3) 1.0886(2) 0.82374(14) 0.0781(9) Uani 1 1 d . . . . .
S9A S 0.1569(3) 0.84062(18) 0.84105(13) 0.0708(8) Uani 1 1 d . . . . .
S10A S 0.1482(3) 0.93670(19) 0.95380(12) 0.0744(9) Uani 1 1 d . . . . .
S11A S 0.4538(2) 1.00498(17) 0.64569(11) 0.0651(7) Uani 1 1 d . . . . .
S12A S 0.1845(3) 0.92089(17) 0.71335(12) 0.0671(7) Uani 1 1 d . . . . .
S13A S 0.4235(3) 1.1874(2) 0.85981(14) 0.0778(9) Uani 1 1 d . . . . .
S14A S 0.1531(3) 1.10452(19) 0.92906(13) 0.0734(8) Uani 1 1 d . . . . .
S15A S 0.4463(3) 1.12061(17) 0.73763(11) 0.0671(8) Uani 1 1 d . . . . .
S16A S 0.1183(2) 1.02150(17) 0.82017(12) 0.0657(7) Uani 1 1 d . . . . .
S17A S 0.2329(3) 1.0105(2) 0.58512(13) 0.0769(9) Uani 1 1 d . . . . .
S18A S 0.1866(3) 1.11084(16) 0.68590(11) 0.0648(7) Uani 1 1 d . . . . .
S19A S 0.1741(3) 1.19773(19) 0.78771(14) 0.0755(9) Uani 1 1 d . . . . .
S20A S 0.1730(4) 1.2742(2) 0.89640(18) 0.0944(12) Uani 1 1 d . . . . .
O1A O 0.4992(7) 1.0008(4) 0.8036(3) 0.061(2) Uani 1 1 d . . . . .
O2A O 0.2991(7) 0.9417(5) 0.8537(3) 0.069(2) Uani 1 1 d . . . . .
O3A O 0.3155(6) 1.0105(4) 0.7485(3) 0.0583(18) Uani 1 1 d . . . . .
O4A O 0.3033(7) 1.0823(4) 0.8342(3) 0.0589(19) Uani 1 1 d . . . . .
C0AA C 0.0286(17) 1.2737(13) 0.8870(10) 0.125(6) Uani 1 1 d . . . . .
H0AA H -0.010888 1.310163 0.898200 0.188 Uiso 1 1 calc R . . . .
H0AB H 0.026295 1.274824 0.851993 0.188 Uiso 1 1 calc R . . . .
H0AC H -0.001843 1.235767 0.906132 0.188 Uiso 1 1 calc R . . . .
C026 C 0.0957(17) 1.0384(13) 0.5915(10) 0.125(6) Uani 1 1 d . . . . .
H02A H 0.064976 1.027485 0.564796 0.188 Uiso 1 1 calc GR . . . .
H02B H 0.090331 1.083618 0.589859 0.188 Uiso 1 1 calc GR . . . .
H02C H 0.058492 1.018801 0.623309 0.188 Uiso 1 1 calc GR . . . .
C69 C 0.014(2) 0.7855(13) 0.9774(8) 0.129(8) Uani 1 1 d . . . . .
H69A H 0.003174 0.830804 0.969924 0.194 Uiso 1 1 calc GR . . . .
H69B H -0.021362 0.770677 1.010868 0.194 Uiso 1 1 calc GR . . . .
H69C H -0.014906 0.766394 0.953798 0.194 Uiso 1 1 calc GR . . . .
C71 C 0.9265(15) 1.0179(12) 0.7348(9) 0.120(8) Uani 1 1 d . . . . .
H71A H 0.932886 0.994821 0.707241 0.181 Uiso 1 1 calc GR . . . .
H71B H 0.994534 1.032125 0.736397 0.181 Uiso 1 1 calc GR . . . .
H71C H 0.877311 1.053942 0.729893 0.181 Uiso 1 1 calc GR . . . .
N2C N 0.8147(17) 1.1936(9) 0.7232(7) 0.117(5) Uiso 1 1 d . . . . .
N1C N 0.7852(16) 1.2478(9) 0.7800(7) 0.109(5) Uiso 1 1 d . . . . .
C8C C 0.634(3) 1.2522(16) 0.7463(13) 0.160(11) Uiso 1 1 d . . . . .
H8CA H 0.607719 1.236173 0.720435 0.240 Uiso 1 1 calc R . . . .
H8CB H 0.591840 1.237739 0.778345 0.240 Uiso 1 1 calc R . . . .
H8CC H 0.629480 1.297752 0.739744 0.240 Uiso 1 1 calc R . . . .
C5C C 0.731(5) 1.270(3) 0.862(2) 0.128(15) Uiso 0.5 1 d . . P . .
H5CA H 0.789758 1.248598 0.877177 0.153 Uiso 0.5 1 calc R . P . .
H5CB H 0.677277 1.240704 0.863877 0.153 Uiso 0.5 1 calc R . P . .
C6C C 0.681(5) 1.333(3) 0.890(2) 0.146(19) Uiso 0.5 1 d . . P . .
C3C C 0.887(2) 1.2265(13) 0.7759(10) 0.128(7) Uiso 1 1 d . . . . .
H3C H 0.936590 1.237130 0.793788 0.153 Uiso 1 1 calc R . . . .
C4C C 0.761(5) 1.295(3) 0.819(2) 0.25(2) Uiso 1 1 d . . . . .
H4CA H 0.824700 1.316411 0.817420 0.295 Uiso 1 1 calc R . . . .
H4CB H 0.707142 1.326176 0.808216 0.295 Uiso 1 1 calc R . . . .
C1C C 0.7448(18) 1.2291(10) 0.7471(7) 0.101(5) Uiso 1 1 d . . . . .
C2C C 0.904(3) 1.1902(15) 0.7443(11) 0.145(9) Uiso 1 1 d . . . . .
H2C H 0.966370 1.165370 0.736477 0.174 Uiso 1 1 calc R . . . .
C9C C 0.792(4) 1.158(2) 0.6859(19) 0.23(2) Uiso 1 1 d . . . . .
H9CA H 0.743073 1.126526 0.701949 0.349 Uiso 1 1 calc GR . . . .
H9CB H 0.856441 1.138216 0.670821 0.349 Uiso 1 1 calc GR . . . .
H9CC H 0.761132 1.186783 0.660475 0.349 Uiso 1 1 calc GR . . . .
N1G N 0.285(2) 0.9356(13) 1.0548(9) 0.148(8) Uiso 1 1 d . . . . .
N2G N 0.1676(19) 1.0006(11) 1.0763(8) 0.130(6) Uiso 1 1 d . . . . .
C4G C 0.373(4) 0.9048(19) 1.0361(15) 0.099(10) Uiso 0.5 1 d . . P . .
C8G C 0.323(3) 1.0429(17) 1.0368(17) 0.213(18) Uiso 1 1 d D . . . .
H8GA H 0.281093 1.081721 1.040551 0.319 Uiso 1 1 calc R . . . .
H8GB H 0.379362 1.039137 1.056065 0.319 Uiso 1 1 calc R . . . .
H8GC H 0.352009 1.043234 1.001948 0.319 Uiso 1 1 calc R . . . .
C2G C 0.121(3) 0.9420(16) 1.0893(12) 0.152(10) Uiso 1 1 d . . . . .
H2G H 0.051454 0.936177 1.105036 0.182 Uiso 1 1 calc R . . . .
C1G C 0.261(2) 0.9931(12) 1.0534(9) 0.118(7) Uiso 1 1 d D . . . .
C9G C 0.128(3) 1.0612(16) 1.0761(13) 0.168(12) Uiso 1 1 d . . . . .
H9GA H 0.057039 1.061424 1.094464 0.253 Uiso 1 1 calc R . . . .
H9GB H 0.171527 1.083519 1.091570 0.253 Uiso 1 1 calc R . . . .
H9GC H 0.127358 1.081671 1.042004 0.253 Uiso 1 1 calc R . . . .
C3G C 0.189(3) 0.8972(19) 1.0764(13) 0.170(12) Uiso 1 1 d . . . . .
H3G H 0.180802 0.853905 1.079484 0.203 Uiso 1 1 calc R . . . .
C4B C 0.151(2) 1.4744(16) 0.8632(13) 0.171(12) Uiso 1 1 d D . . . .
H4BA H 0.081041 1.489901 0.856718 0.205 Uiso 1 1 calc R . . . .
H4BB H 0.195567 1.510358 0.857053 0.205 Uiso 1 1 calc R . . . .
C5B C 0.146(7) 1.442(4) 0.9166(18) 0.20(3) Uiso 0.5 1 d D . P . .
H5BA H 0.189281 1.403237 0.914186 0.245 Uiso 0.5 1 calc R . P . .
H5BB H 0.185296 1.468425 0.931357 0.245 Uiso 0.5 1 calc R . P . .
C8B C 0.369(2) 1.4061(14) 0.8482(11) 0.140(9) Uiso 1 1 d . . . . .
H8BA H 0.416558 1.437468 0.829573 0.210 Uiso 1 1 calc GR . . . .
H8BB H 0.407397 1.365462 0.852583 0.210 Uiso 1 1 calc GR . . . .
H8BC H 0.340936 1.417502 0.880549 0.210 Uiso 1 1 calc GR . . . .
C7B C 0.014(5) 1.405(3) 1.004(2) 0.146(19) Uiso 0.5 1 d . . P . .
H7BA H -0.059639 1.400492 1.002990 0.218 Uiso 0.5 1 calc R . P . .
H7BB H 0.044938 1.365268 1.018244 0.218 Uiso 0.5 1 calc R . P . .
H7BC H 0.018478 1.436498 1.024670 0.218 Uiso 0.5 1 calc R . P . .
C9B C 0.364(2) 1.3263(11) 0.7650(9) 0.116(7) Uiso 1 1 d . . . . .
H9BA H 0.419358 1.349454 0.743019 0.175 Uiso 1 1 calc GR . . . .
H9BB H 0.330748 1.302335 0.746067 0.175 Uiso 1 1 calc GR . . . .
H9BC H 0.393126 1.297998 0.791006 0.175 Uiso 1 1 calc GR . . . .
C6B C 0.075(6) 1.427(4) 0.949(3) 0.17(2) Uiso 0.5 1 d . . P . .
H6BA H 0.052312 1.393917 0.933467 0.203 Uiso 0.5 1 calc R . P . .
H6BB H 0.026608 1.463112 0.939710 0.203 Uiso 0.5 1 calc R . P . .
C8D C 0.114(2) 0.6306(14) 0.5599(11) 0.142(9) Uiso 1 1 d . . . . .
H8DA H 0.087048 0.613998 0.534426 0.214 Uiso 1 1 calc GR . . . .
H8DB H 0.065075 0.663516 0.571518 0.214 Uiso 1 1 calc GR . . . .
H8DC H 0.121537 0.597105 0.587559 0.214 Uiso 1 1 calc GR . . . .
C5D C 0.127(3) 0.8013(17) 0.5951(13) 0.170(12) Uiso 1 1 d . . . . .
H5DA H 0.192604 0.816927 0.600343 0.204 Uiso 1 1 calc R . . . .
H5DB H 0.104467 0.768261 0.623052 0.204 Uiso 1 1 calc R . . . .
C4D C 0.145(3) 0.7748(16) 0.5432(13) 0.165(12) Uiso 1 1 d . . . . .
H4DA H 0.074974 0.768817 0.536245 0.198 Uiso 1 1 calc R . . . .
H4DB H 0.174805 0.808138 0.517178 0.198 Uiso 1 1 calc R . . . .
C9D C 0.330(2) 0.5655(11) 0.5317(9) 0.118(7) Uiso 1 1 d . . . . .
H9DA H 0.360194 0.550937 0.561537 0.177 Uiso 1 1 calc GR . . . .
H9DB H 0.377198 0.553644 0.503072 0.177 Uiso 1 1 calc GR . . . .
H9DC H 0.263345 0.546469 0.534788 0.177 Uiso 1 1 calc GR . . . .
C6D C 0.027(2) 0.8646(12) 0.5901(9) 0.125(7) Uiso 1 1 d . . . . .
H6DA H 0.056970 0.904189 0.573064 0.149 Uiso 1 1 calc R . . . .
H6DB H -0.027118 0.854712 0.572418 0.149 Uiso 1 1 calc R . . . .
C7D C -0.013(5) 0.867(3) 0.6400(19) 0.093(14) Uiso 0.3333 1 d . . P . .
H7DA H -0.068483 0.900031 0.642252 0.139 Uiso 0.3333 1 calc R . P . .
H7DB H -0.040559 0.827087 0.655983 0.139 Uiso 0.3333 1 calc R . P . .
H7DC H 0.042775 0.876120 0.656623 0.139 Uiso 0.3333 1 calc R . P . .
C4 C 0.7300(15) 0.9346(11) 0.5541(6) 0.103(6) Uani 1 1 d . . . . .
H4A H 0.761788 0.934473 0.519275 0.124 Uiso 1 1 calc R . . . .
H4B H 0.774584 0.907172 0.575053 0.124 Uiso 1 1 calc R . . . .
C5 C 0.7255(14) 1.0010(8) 0.5656(6) 0.084(4) Uani 1 1 d . . . . .
H5A H 0.694593 1.000862 0.600618 0.100 Uiso 1 1 calc R . . . .
H5B H 0.679576 1.028113 0.545174 0.100 Uiso 1 1 calc R . . . .
C6 C 0.8328(14) 1.0284(10) 0.5558(8) 0.100(5) Uani 1 1 d . . . . .
H6A H 0.857770 1.035940 0.519857 0.120 Uiso 1 1 calc R . . . .
H6B H 0.882254 0.997444 0.571104 0.120 Uiso 1 1 calc R . . . .
C7 C 0.833(2) 1.0903(10) 0.5763(11) 0.129(9) Uani 1 1 d . . . . .
H7A H 0.896714 1.111001 0.561601 0.194 Uiso 1 1 calc GR . . . .
H7B H 0.828095 1.081258 0.612176 0.194 Uiso 1 1 calc GR . . . .
H7C H 0.772665 1.117550 0.567923 0.194 Uiso 1 1 calc GR . . . .
C8 C 0.6291(16) 0.8539(11) 0.6477(8) 0.113(5) Uani 1 1 d . . . . .
H8A H 0.655291 0.810802 0.646077 0.169 Uiso 1 1 calc GR . . . .
H8B H 0.577352 0.855053 0.677575 0.169 Uiso 1 1 calc GR . . . .
H8C H 0.686835 0.879065 0.648655 0.169 Uiso 1 1 calc GR . . . .
C9 C 0.4115(16) 0.8380(11) 0.6366(9) 0.113(5) Uani 1 1 d . . . . .
H9A H 0.345289 0.838184 0.624832 0.169 Uiso 1 1 calc R . . . .
H9B H 0.438764 0.794983 0.644819 0.169 Uiso 1 1 calc R . . . .
H9C H 0.400653 0.858036 0.665993 0.169 Uiso 1 1 calc R . . . .
C8E C 0.338(3) 0.742(2) 0.7672(16) 0.203(16) Uiso 1 1 d . . . . .
H8EA H 0.389453 0.737029 0.789274 0.305 Uiso 1 1 calc R . . . .
H8EB H 0.366718 0.724315 0.737548 0.305 Uiso 1 1 calc R . . . .
H8EC H 0.319710 0.786653 0.757882 0.305 Uiso 1 1 calc R . . . .
C4E C 0.325(3) 0.682(2) 0.8666(15) 0.133(12) Uiso 0.6666 1 d . . P . .
H4EA H 0.324822 0.722703 0.876914 0.160 Uiso 0.6666 1 calc R . P . .
H4EB H 0.392555 0.674127 0.845564 0.160 Uiso 0.6666 1 calc R . P . .
C5E C 0.313(4) 0.632(2) 0.9112(17) 0.145(14) Uiso 0.6666 1 d . . P . .
H5EA H 0.365182 0.641592 0.929934 0.174 Uiso 0.6666 1 calc R . P . .
H5EB H 0.244917 0.644690 0.929964 0.174 Uiso 0.6666 1 calc R . P . .
C9E C 0.129(3) 0.7409(17) 0.7304(13) 0.132(11) Uiso 0.75 1 d . . P . .
H9EA H 0.192729 0.759018 0.711076 0.198 Uiso 0.75 1 calc R . P . .
H9EB H 0.103154 0.713500 0.711651 0.198 Uiso 0.75 1 calc R . P . .
H9EC H 0.076715 0.774253 0.737260 0.198 Uiso 0.75 1 calc R . P . .
C6E C 0.314(5) 0.581(3) 0.919(2) 0.18(2) Uiso 0.6666 1 d . . P . .
C5A C 0.429(2) 1.2172(10) 0.6110(10) 0.128(5) Uani 1 1 d D . . . .
H5AA H 0.381189 1.183545 0.624347 0.154 Uiso 1 1 calc R . . C .
H5AB H 0.413777 1.234080 0.577640 0.154 Uiso 1 1 calc R . . C .
C6A C 0.5308(18) 1.1853(11) 0.6024(8) 0.108(4) Uani 1 1 d . . . . .
H6AA H 0.543147 1.155199 0.631949 0.129 Uiso 1 1 calc R . . . .
H6AB H 0.585934 1.215402 0.594345 0.129 Uiso 1 1 calc R . . . .
C7A C 0.5295(18) 1.1510(9) 0.5580(7) 0.101(5) Uani 1 1 d . . . . .
H7AA H 0.477103 1.119841 0.567269 0.152 Uiso 1 1 calc GR . . . .
H7AB H 0.598024 1.130372 0.549043 0.152 Uiso 1 1 calc GR . . . .
H7AC H 0.512724 1.181168 0.529781 0.152 Uiso 1 1 calc GR . . . .
C8A C 0.3448(17) 1.3966(14) 0.5593(8) 0.124(8) Uani 1 1 d . . . . .
H8AA H 0.333979 1.385720 0.528021 0.187 Uiso 1 1 calc GR . . . .
H8AB H 0.417415 1.386557 0.563348 0.187 Uiso 1 1 calc GR . . . .
H8AC H 0.328360 1.441208 0.559095 0.187 Uiso 1 1 calc GR . . . .
C4A C 0.3912(13) 1.2668(9) 0.6402(7) 0.108(4) Uani 1 1 d D . . D 1
H4AA H 0.377188 1.247813 0.675406 0.129 Uiso 1 1 calc R . . D 1
H4AB H 0.447073 1.295766 0.636279 0.129 Uiso 1 1 calc R . . D 1
C9A C 0.1274(13) 1.4335(10) 0.6006(8) 0.097(4) Uani 1 1 d . . . E 1
H9AA H 0.114993 1.435118 0.566845 0.146 Uiso 1 1 calc GR . . E 1
H9AB H 0.169583 1.467945 0.601789 0.146 Uiso 1 1 calc GR . . E 1
H9AC H 0.060875 1.437106 0.622626 0.146 Uiso 1 1 calc GR . . E 1
C9F C 0.771(3) 0.8226(18) 0.7473(13) 0.091(9) Uiso 0.5 1 d . . P . .
H9FA H 0.739251 0.791841 0.733716 0.137 Uiso 0.5 1 calc GR . P . .
H9FB H 0.828651 0.840161 0.723001 0.137 Uiso 0.5 1 calc GR . P . .
H9FC H 0.718686 0.855951 0.755011 0.137 Uiso 0.5 1 calc GR . P . .
C8F C 0.649(5) 0.757(3) 0.797(2) 0.15(2) Uiso 0.5 1 d . . P . .
H8FA H 0.638254 0.713626 0.797032 0.226 Uiso 0.5 1 calc GR . P . .
H8FB H 0.666595 0.778808 0.763246 0.226 Uiso 0.5 1 calc GR . P . .
H8FC H 0.585873 0.777155 0.813580 0.226 Uiso 0.5 1 calc GR . P . .
C4F C 0.701(4) 0.690(2) 0.9185(17) 0.217(18) Uiso 1 1 d . . . . .
H4FA H 0.648436 0.669280 0.907049 0.260 Uiso 1 1 calc R . . . .
H4FB H 0.752327 0.657730 0.930593 0.260 Uiso 1 1 calc R . . . .
C5F C 0.651(6) 0.721(3) 0.960(3) 0.16(2) Uiso 0.5 1 d . . P . .
C1 C 0.5838(7) 0.8775(5) 0.6067(3) 0.072(3) Uani 1 1 d . . . . .
N1 N 0.6343(6) 0.9119(5) 0.5623(3) 0.078(3) Uani 1 1 d G . . . .
C3 C 0.5623(9) 0.9254(5) 0.5288(3) 0.090(5) Uani 1 1 d G . . . .
H3 H 0.575349 0.947968 0.496287 0.108 Uiso 1 1 calc R . . . .
C2 C 0.4673(7) 0.8992(6) 0.5526(4) 0.092(5) Uani 1 1 d G . . . .
H2 H 0.405708 0.901223 0.538707 0.110 Uiso 1 1 calc R . . . .
N2 N 0.4806(7) 0.8696(5) 0.6007(4) 0.091(4) Uani 1 1 d G . . . .
N1A N 0.2987(11) 1.3022(7) 0.6278(7) 0.098(3) Uani 1 1 d D . . . .
N2A N 0.1794(11) 1.3777(7) 0.6156(7) 0.098(3) Uani 1 1 d . . . . .
C1A C 0.2761(13) 1.3608(10) 0.6006(8) 0.097(4) Uani 1 1 d . . . . .
C2A C 0.144(2) 1.3290(10) 0.6532(11) 0.128(5) Uani 1 1 d . . . . .
H2A H 0.075725 1.330942 0.671451 0.154 Uiso 1 1 calc R . . . .
C3A C 0.2022(16) 1.2859(11) 0.6611(11) 0.128(5) Uani 1 1 d D . . . .
H3A H 0.189441 1.248745 0.684074 0.154 Uiso 1 1 calc R . . . .
C1D C 0.2083(15) 0.6544(9) 0.5406(9) 0.27(3) Uiso 1 1 d . . . . .
N2D N 0.3124(18) 0.6331(7) 0.5251(9) 0.165(9) Uiso 1 1 d G . . . .
C2D C 0.3739(12) 0.6857(9) 0.5116(7) 0.115(6) Uiso 1 1 d G . . . .
H2D H 0.446530 0.684990 0.499851 0.138 Uiso 1 1 calc R . . . .
C3D C 0.3078(16) 0.7394(7) 0.5188(8) 0.181(13) Uiso 1 1 d G . . . .
H3D H 0.328438 0.781013 0.512740 0.218 Uiso 1 1 calc R . . . .
N1D N 0.2055(13) 0.7201(9) 0.5368(7) 0.123(6) Uiso 1 1 d G . . . .
N2B N 0.2912(15) 1.3673(8) 0.7859(7) 0.134(7) Uiso 1 1 d . . . . .
C1B C 0.2917(14) 1.4032(9) 0.8235(7) 0.121(7) Uiso 1 1 d DG . . . .
N1B N 0.1917(17) 1.4335(9) 0.8333(8) 0.176(10) Uiso 1 1 d G . . . .
C3B C 0.1293(13) 1.4163(12) 0.8017(10) 0.210(17) Uiso 1 1 d G . . . .
H3B H 0.058798 1.429774 0.800326 0.252 Uiso 1 1 calc R . . . .
C2B C 0.1908(18) 1.3754(11) 0.7723(8) 0.170(12) Uiso 1 1 d G . . . .
H2B H 0.168680 1.356766 0.747923 0.204 Uiso 1 1 calc R . . . .
C1E C 0.2494(11) 0.7122(7) 0.7911(5) 0.095(5) Uiso 1 1 d . . . . .
N2E N 0.1529(13) 0.7049(8) 0.7769(5) 0.134(7) Uiso 1 1 d G . . . .
C2E C 0.0907(10) 0.6699(8) 0.8175(6) 0.130(8) Uiso 1 1 d G . . . .
H2E H 0.022324 0.658166 0.818265 0.156 Uiso 1 1 calc R . . . .
C3E C 0.1488(13) 0.6556(7) 0.8568(5) 0.116(7) Uiso 1 1 d G . . . .
H3E H 0.126012 0.632556 0.888488 0.140 Uiso 1 1 calc R . . . .
N1E N 0.2469(11) 0.6817(7) 0.8405(5) 0.127(6) Uiso 1 1 d G . . . .
N1F N 0.7670(17) 0.7402(9) 0.8670(6) 0.164(9) Uiso 1 1 d . . . . .
C3F C 0.8680(17) 0.7620(11) 0.8615(7) 0.155(11) Uiso 1 1 d G . . . .
H3F H 0.911628 0.755202 0.885907 0.187 Uiso 1 1 calc R . . . .
C2F C 0.8923(14) 0.7959(10) 0.8131(8) 0.147(10) Uiso 1 1 d G . . . .
H2F H 0.955027 0.815659 0.799482 0.177 Uiso 1 1 calc R . . . .
N2F N 0.8063(17) 0.7950(9) 0.7887(6) 0.150(8) Uiso 1 1 d G . . . .
C1F C 0.7288(14) 0.7606(10) 0.8220(8) 0.146(9) Uiso 1 1 d G . . . .


_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
Sn1 S1 2.434(4) . ?
Sn1 S2 2.407(4) . ?
Sn1 S7 2.407(3) . ?
Sn1 S8 2.392(3) . ?
Sn1 O1 2.471(10) . ?
Sn2 S2 2.471(4) . ?
Sn2 S3 2.460(4) . ?
Sn2 S5 2.640(3) . ?
Sn2 S6 2.594(4) . ?
Sn2 O1 2.104(9) . ?
Sn2 O2 2.100(9) . ?
Sn3 S3 2.408(4) . ?
Sn3 S4 2.429(6) . ?
Sn3 S9 2.399(4) . ?
Sn3 S10 2.411(4) . ?
Sn3 O2 2.481(10) . ?
Sn4 S5 2.613(4) . ?
Sn4 S7 2.481(4) . ?
Sn4 S11 2.463(4) . ?
Sn4 S15 2.609(4) . ?
Sn4 O1 2.103(8) . ?
Sn4 O3 2.131(10) . ?
Sn5 S6 2.619(4) . ?
Sn5 S8 2.457(4) . ?
Sn5 S13 2.457(4) . ?
Sn5 S15 2.609(3) . ?
Sn5 O1 2.091(9) . ?
Sn5 O4 2.092(10) . ?
Sn6 S5 2.600(4) . ?
Sn6 S9 2.464(4) . ?
Sn6 S12 2.478(4) . ?
Sn6 S16 2.620(4) . ?
Sn6 O2 2.105(8) . ?
Sn6 O3 2.086(10) . ?
Sn7 S6 2.607(4) . ?
Sn7 S10 2.469(4) . ?
Sn7 S14 2.453(4) . ?
Sn7 S16 2.618(4) . ?
Sn7 O2 2.097(9) . ?
Sn7 O4 2.105(10) . ?
Sn10 S13 2.400(4) . ?
Sn10 S14 2.412(5) . ?
Sn10 S19 2.407(5) . ?
Sn10 S20 2.436(5) . ?
Sn10 O4 2.487(9) . ?
Sn9 S15 2.637(4) . ?
Sn9 S16 2.621(4) . ?
Sn9 S18 2.456(4) . ?
Sn9 S19 2.463(5) . ?
Sn9 O3 2.075(10) . ?
Sn9 O4 2.090(9) . ?
Sn8 S11 2.400(5) . ?
Sn8 S12 2.380(5) . ?
Sn8 S18 2.381(6) . ?
Sn8 O3 2.501(10) . ?
Sn8 S17 2.427(6) . ?
S1 C51 1.838(17) . ?
S4 C61 1.82(3) . ?
S20 C123 1.89(3) . ?
Sn1A S1A 2.443(4) . ?
Sn1A S2A 2.408(4) . ?
Sn1A S7A 2.408(3) . ?
Sn1A S8A 2.390(5) . ?
Sn1A O1A 2.508(9) . ?
Sn2A S2A 2.451(3) . ?
Sn2A S3A 2.476(4) . ?
Sn2A S5A 2.612(3) . ?
Sn2A S6A 2.599(4) . ?
Sn2A O1A 2.080(9) . ?
Sn2A O2A 2.094(10) . ?
Sn3A S3A 2.387(4) . ?
Sn3A S4A 2.446(5) . ?
Sn3A S9A 2.401(4) . ?
Sn3A S10A 2.391(4) . ?
Sn3A O2A 2.498(10) . ?
Sn4A S5A 2.620(4) . ?
Sn4A S7A 2.473(4) . ?
Sn4A S11A 2.454(3) . ?
Sn4A S15A 2.604(4) . ?
Sn4A O1A 2.086(7) . ?
Sn4A O3A 2.124(8) . ?
Sn5A S6A 2.618(4) . ?
Sn5A S8A 2.483(4) . ?
Sn5A S13A 2.474(4) . ?
Sn5A S15A 2.598(3) . ?
Sn5A O1A 2.119(9) . ?
Sn5A O4A 2.138(8) . ?
Sn6A S5A 2.646(3) . ?
Sn6A S9A 2.474(4) . ?
Sn6A S12A 2.455(3) . ?
Sn6A S16A 2.592(3) . ?
Sn6A O2A 2.091(9) . ?
Sn6A O3A 2.100(9) . ?
Sn7A S6A 2.620(3) . ?
Sn7A S10A 2.449(4) . ?
Sn7A S14A 2.456(4) . ?
Sn7A S16A 2.619(3) . ?
Sn7A O2A 2.102(10) . ?
Sn7A O4A 2.074(8) . ?
Sn8A S11A 2.394(3) . ?
Sn8A S12A 2.415(4) . ?
Sn8A S17A 2.454(3) . ?
Sn8A S18A 2.413(4) . ?
Sn8A O3A 2.423(8) . ?
Sn9A S15A 2.620(3) . ?
Sn9A S16A 2.592(4) . ?
Sn9A S18A 2.482(3) . ?
Sn9A S19A 2.468(4) . ?
Sn9A O3A 2.106(8) . ?
Sn9A O4A 2.109(8) . ?
Sn11 S13A 2.401(4) . ?
Sn11 S14A 2.398(4) . ?
Sn11 S19A 2.421(4) . ?
Sn11 S20A 2.439(5) . ?
Sn11 O4A 2.440(9) . ?
S1A C71 1.79(2) . ?
S4A C69 1.80(3) . ?
S17A C026 1.84(2) . ?
S20A C0AA 1.96(2) . ?
N2C C1C 1.31(3) . ?
N2C C2C 1.40(3) . ?
N2C C9C 1.48(5) . ?
N1C C3C 1.37(3) . ?
N1C C4C 1.59(5) . ?
N1C C1C 1.28(3) . ?
C8C C1C 1.50(4) . ?
C5C C6C 1.71(8) . ?
C5C C4C 1.24(6) . ?
C3C C2C 1.27(4) . ?
N1G C4G 1.35(5) . ?
N1G C1G 1.27(3) . ?
N1G C3G 1.55(4) . ?
N2G C2G 1.43(4) . ?
N2G C1G 1.29(3) . ?
N2G C9G 1.38(4) . ?
C8G C1G 1.380(19) . ?
C2G C3G 1.32(4) . ?
C4B C5B 1.53(2) . ?
C4B N1B 1.34(3) . ?
C5B C6B 1.19(9) . ?
C8B C1B 1.34(3) . ?
C7B C6B 1.63(9) . ?
C9B N2B 1.37(3) . ?
C8D C1D 1.37(3) . ?
C5D C4D 1.63(4) . ?
C5D C6D 1.83(4) . ?
C4D N1D 1.40(3) . ?
C9D N2D 1.46(3) . ?
C6D C7D 1.41(6) . ?
C4 C5 1.54(3) . ?
C4 N1 1.36(2) . ?
C5 C6 1.54(2) . ?
C6 C7 1.56(3) . ?
C8 C1 1.38(3) . ?
C9 N2 1.36(2) . ?
C8E C1E 1.39(4) . ?
C4E C5E 1.50(6) . ?
C4E N1E 1.36(4) . ?
C5E C6E 1.11(6) . ?
C9E N2E 1.47(3) . ?
C5A C6A 1.45(3) . ?
C5A C4A 1.469(17) . ?
C6A C7A 1.56(3) . ?
C8A C1A 1.48(3) . ?
C4A N1A 1.442(15) . ?
C9A N2A 1.38(2) . ?
C9F N2F 1.35(4) . ?
C8F C1F 1.36(6) . ?
C4F C5F 1.46(8) . ?
C4F N1F 1.78(5) . ?
C1 N1 1.4200 . ?
C1 N2 1.4200 . ?
N1 C3 1.4200 . ?
C3 C2 1.4200 . ?
C2 N2 1.4200 . ?
N1A C1A 1.41(3) . ?
N1A C3A 1.46(3) . ?
N2A C1A 1.31(2) . ?
N2A C2A 1.41(3) . ?
C2A C3A 1.18(3) . ?
C1D N2D 1.4200 . ?
C1D N1D 1.4200 . ?
N2D C2D 1.4200 . ?
C2D C3D 1.4200 . ?
C3D N1D 1.4200 . ?
N2B C1B 1.4200 . ?
N2B C2B 1.4200 . ?
C1B N1B 1.4200 . ?
N1B C3B 1.4200 . ?
C3B C2B 1.4200 . ?
C1E N2E 1.4200 . ?
C1E N1E 1.4200 . ?
N2E C2E 1.4200 . ?
C2E C3E 1.4200 . ?
C3E N1E 1.4200 . ?
N1F C3F 1.4200 . ?
N1F C1F 1.4200 . ?
C3F C2F 1.4200 . ?
C2F N2F 1.4200 . ?
N2F C1F 1.4200 . ?

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
S1 Sn1 O1 175.5(2) . . ?
S2 Sn1 S1 102.50(13) . . ?
S2 Sn1 S7 114.97(13) . . ?
S2 Sn1 O1 79.5(2) . . ?
S7 Sn1 S1 102.46(14) . . ?
S7 Sn1 O1 80.1(2) . . ?
S8 Sn1 S1 96.24(13) . . ?
S8 Sn1 S2 117.33(13) . . ?
S8 Sn1 S7 118.19(13) . . ?
S8 Sn1 O1 79.3(2) . . ?
S2 Sn2 S5 100.59(13) . . ?
S2 Sn2 S6 102.03(12) . . ?
S3 Sn2 S2 95.77(13) . . ?
S3 Sn2 S5 102.81(12) . . ?
S3 Sn2 S6 99.39(12) . . ?
S6 Sn2 S5 146.32(12) . . ?
O1 Sn2 S2 85.5(3) . . ?
O1 Sn2 S3 178.1(3) . . ?
O1 Sn2 S5 78.3(2) . . ?
O1 Sn2 S6 78.9(3) . . ?
O2 Sn2 S2 177.6(3) . . ?
O2 Sn2 S3 86.2(3) . . ?
O2 Sn2 S5 77.6(3) . . ?
O2 Sn2 S6 79.0(3) . . ?
O2 Sn2 O1 92.6(4) . . ?
S3 Sn3 S4 104.2(2) . . ?
S3 Sn3 S10 114.38(14) . . ?
S3 Sn3 O2 79.5(2) . . ?
S4 Sn3 O2 174.8(2) . . ?
S9 Sn3 S3 118.88(16) . . ?
S9 Sn3 S4 95.13(17) . . ?
S9 Sn3 S10 117.45(16) . . ?
S9 Sn3 O2 79.8(2) . . ?
S10 Sn3 S4 101.5(2) . . ?
S10 Sn3 O2 79.9(2) . . ?
S7 Sn4 S5 100.12(13) . . ?
S7 Sn4 S15 102.36(12) . . ?
S11 Sn4 S5 102.14(13) . . ?
S11 Sn4 S7 95.28(14) . . ?
S11 Sn4 S15 99.92(14) . . ?
S15 Sn4 S5 146.69(12) . . ?
O1 Sn4 S5 79.0(3) . . ?
O1 Sn4 S7 86.1(3) . . ?
O1 Sn4 S11 178.1(3) . . ?
O1 Sn4 S15 78.4(3) . . ?
O1 Sn4 O3 92.7(4) . . ?
O3 Sn4 S5 78.7(3) . . ?
O3 Sn4 S7 178.4(3) . . ?
O3 Sn4 S11 86.0(3) . . ?
O3 Sn4 S15 78.3(3) . . ?
S8 Sn5 S6 101.80(12) . . ?
S8 Sn5 S15 100.37(12) . . ?
S13 Sn5 S6 101.71(12) . . ?
S13 Sn5 S8 95.03(13) . . ?
S13 Sn5 S15 100.88(12) . . ?
S15 Sn5 S6 146.60(12) . . ?
O1 Sn5 S6 78.6(3) . . ?
O1 Sn5 S8 85.6(3) . . ?
O1 Sn5 S13 179.2(3) . . ?
O1 Sn5 S15 78.6(2) . . ?
O1 Sn5 O4 92.6(4) . . ?
O4 Sn5 S6 78.3(3) . . ?
O4 Sn5 S8 178.2(3) . . ?
O4 Sn5 S13 86.7(3) . . ?
O4 Sn5 S15 78.8(3) . . ?
S5 Sn6 S16 146.78(12) . . ?
S9 Sn6 S5 100.48(14) . . ?
S9 Sn6 S12 96.15(14) . . ?
S9 Sn6 S16 101.06(15) . . ?
S12 Sn6 S5 101.21(14) . . ?
S12 Sn6 S16 101.29(15) . . ?
O2 Sn6 S5 78.4(3) . . ?
O2 Sn6 S9 86.2(3) . . ?
O2 Sn6 S12 177.7(3) . . ?
O2 Sn6 S16 78.1(3) . . ?
O3 Sn6 S5 79.7(3) . . ?
O3 Sn6 S9 178.2(3) . . ?
O3 Sn6 S12 85.5(3) . . ?
O3 Sn6 S16 78.0(3) . . ?
O3 Sn6 O2 92.1(4) . . ?
S6 Sn7 S16 146.74(13) . . ?
S10 Sn7 S6 101.92(12) . . ?
S10 Sn7 S16 100.30(13) . . ?
S14 Sn7 S6 101.87(14) . . ?
S14 Sn7 S10 95.03(15) . . ?
S14 Sn7 S16 100.48(15) . . ?
O2 Sn7 S6 78.7(2) . . ?
O2 Sn7 S10 86.6(3) . . ?
O2 Sn7 S14 178.1(3) . . ?
O2 Sn7 S16 78.3(2) . . ?
O2 Sn7 O4 91.8(4) . . ?
O4 Sn7 S6 78.3(3) . . ?
O4 Sn7 S10 178.2(3) . . ?
O4 Sn7 S14 86.6(3) . . ?
O4 Sn7 S16 78.7(3) . . ?
S13 Sn10 S14 118.92(15) . . ?
S13 Sn10 S19 116.39(16) . . ?
S13 Sn10 S20 96.7(2) . . ?
S13 Sn10 O4 79.8(2) . . ?
S14 Sn10 S20 100.8(2) . . ?
S14 Sn10 O4 79.6(2) . . ?
S19 Sn10 S14 115.10(18) . . ?
S19 Sn10 S20 103.9(2) . . ?
S19 Sn10 O4 79.4(2) . . ?
S20 Sn10 O4 176.1(3) . . ?
S16 Sn9 S15 146.39(12) . . ?
S18 Sn9 S15 101.38(14) . . ?
S18 Sn9 S16 100.65(13) . . ?
S18 Sn9 S19 95.81(17) . . ?
S19 Sn9 S15 101.48(15) . . ?
S19 Sn9 S16 101.18(15) . . ?
O3 Sn9 S15 78.6(3) . . ?
O3 Sn9 S16 78.2(3) . . ?
O3 Sn9 S18 85.6(3) . . ?
O3 Sn9 S19 178.6(3) . . ?
O3 Sn9 O4 92.3(4) . . ?
O4 Sn9 S15 78.2(3) . . ?
O4 Sn9 S16 78.9(3) . . ?
O4 Sn9 S18 177.9(3) . . ?
O4 Sn9 S19 86.3(3) . . ?
S11 Sn8 O3 79.7(2) . . ?
S11 Sn8 S17 102.7(2) . . ?
S12 Sn8 S11 116.81(18) . . ?
S12 Sn8 S18 115.99(18) . . ?
S12 Sn8 O3 79.2(2) . . ?
S12 Sn8 S17 103.10(18) . . ?
S18 Sn8 S11 116.82(17) . . ?
S18 Sn8 O3 78.5(3) . . ?
S18 Sn8 S17 96.7(2) . . ?
S17 Sn8 O3 175.2(3) . . ?
C51 S1 Sn1 100.9(6) . . ?
Sn1 S2 Sn2 93.45(12) . . ?
Sn3 S3 Sn2 93.33(13) . . ?
C61 S4 Sn3 100.8(10) . . ?
Sn4 S5 Sn2 85.78(11) . . ?
Sn6 S5 Sn2 86.38(11) . . ?
Sn6 S5 Sn4 86.10(11) . . ?
Sn2 S6 Sn5 86.07(10) . . ?
Sn2 S6 Sn7 86.23(11) . . ?
Sn7 S6 Sn5 86.27(10) . . ?
Sn1 S7 Sn4 92.73(12) . . ?
Sn1 S8 Sn5 93.69(12) . . ?
Sn3 S9 Sn6 93.32(14) . . ?
Sn3 S10 Sn7 92.76(13) . . ?
Sn8 S11 Sn4 94.10(15) . . ?
Sn8 S12 Sn6 94.07(14) . . ?
Sn10 S13 Sn5 93.11(13) . . ?
Sn10 S14 Sn7 93.31(15) . . ?
Sn4 S15 Sn5 86.14(10) . . ?
Sn4 S15 Sn9 86.01(11) . . ?
Sn5 S15 Sn9 85.66(11) . . ?
Sn6 S16 Sn9 85.63(13) . . ?
Sn7 S16 Sn6 86.27(12) . . ?
Sn7 S16 Sn9 85.72(12) . . ?
Sn8 S18 Sn9 94.47(15) . . ?
Sn10 S19 Sn9 93.32(14) . . ?
C123 S20 Sn10 97.8(10) . . ?
Sn2 O1 Sn1 101.6(3) . . ?
Sn4 O1 Sn1 101.0(4) . . ?
Sn4 O1 Sn2 116.4(4) . . ?
Sn5 O1 Sn1 101.4(4) . . ?
Sn5 O1 Sn2 116.0(4) . . ?
Sn5 O1 Sn4 116.3(4) . . ?
Sn2 O2 Sn3 100.9(4) . . ?
Sn2 O2 Sn6 117.1(4) . . ?
Sn6 O2 Sn3 100.6(4) . . ?
Sn7 O2 Sn2 115.8(4) . . ?
Sn7 O2 Sn3 100.7(4) . . ?
Sn7 O2 Sn6 116.9(4) . . ?
Sn4 O3 Sn8 100.1(4) . . ?
Sn6 O3 Sn4 115.1(5) . . ?
Sn6 O3 Sn8 101.2(4) . . ?
Sn9 O3 Sn4 116.6(5) . . ?
Sn9 O3 Sn6 117.7(5) . . ?
Sn9 O3 Sn8 101.4(4) . . ?
Sn5 O4 Sn7 116.7(4) . . ?
Sn5 O4 Sn10 100.4(3) . . ?
Sn7 O4 Sn10 100.5(4) . . ?
Sn9 O4 Sn5 117.0(5) . . ?
Sn9 O4 Sn7 116.3(4) . . ?
Sn9 O4 Sn10 101.0(3) . . ?
S1A Sn1A O1A 173.8(3) . . ?
S2A Sn1A S1A 95.73(17) . . ?
S2A Sn1A S7A 117.21(14) . . ?
S2A Sn1A O1A 78.6(2) . . ?
S7A Sn1A S1A 101.76(15) . . ?
S7A Sn1A O1A 78.91(19) . . ?
S8A Sn1A S1A 105.48(17) . . ?
S8A Sn1A S2A 117.95(13) . . ?
S8A Sn1A S7A 114.24(14) . . ?
S8A Sn1A O1A 79.6(2) . . ?
S2A Sn2A S3A 94.86(14) . . ?
S2A Sn2A S5A 101.12(11) . . ?
S2A Sn2A S6A 100.75(12) . . ?
S3A Sn2A S5A 100.24(13) . . ?
S3A Sn2A S6A 102.60(13) . . ?
S6A Sn2A S5A 146.69(11) . . ?
O1A Sn2A S2A 86.5(3) . . ?
O1A Sn2A S3A 178.1(2) . . ?
O1A Sn2A S5A 78.1(2) . . ?
O1A Sn2A S6A 78.5(2) . . ?
O1A Sn2A O2A 93.0(4) . . ?
O2A Sn2A S2A 179.4(3) . . ?
O2A Sn2A S3A 85.7(3) . . ?
O2A Sn2A S5A 79.0(3) . . ?
O2A Sn2A S6A 78.9(3) . . ?
S3A Sn3A S4A 100.60(18) . . ?
S3A Sn3A S9A 115.90(14) . . ?
S3A Sn3A S10A 117.94(15) . . ?
S3A Sn3A O2A 79.4(2) . . ?
S4A Sn3A O2A 179.3(3) . . ?
S9A Sn3A S4A 101.70(18) . . ?
S9A Sn3A O2A 78.9(2) . . ?
S10A Sn3A S4A 100.21(16) . . ?
S10A Sn3A S9A 115.83(14) . . ?
S10A Sn3A O2A 79.2(2) . . ?
S7A Sn4A S5A 100.95(12) . . ?
S7A Sn4A S15A 101.98(13) . . ?
S11A Sn4A S5A 101.41(11) . . ?
S11A Sn4A S7A 94.98(11) . . ?
S11A Sn4A S15A 100.52(11) . . ?
S15A Sn4A S5A 146.53(10) . . ?
O1A Sn4A S5A 77.8(3) . . ?
O1A Sn4A S7A 86.1(3) . . ?
O1A Sn4A S11A 178.8(2) . . ?
O1A Sn4A S15A 79.8(3) . . ?
O1A Sn4A O3A 92.9(3) . . ?
O3A Sn4A S5A 78.1(2) . . ?
O3A Sn4A S7A 178.8(3) . . ?
O3A Sn4A S11A 86.0(2) . . ?
O3A Sn4A S15A 78.6(2) . . ?
S8A Sn5A S6A 101.22(12) . . ?
S8A Sn5A S15A 101.19(12) . . ?
S13A Sn5A S6A 102.14(13) . . ?
S13A Sn5A S8A 96.35(14) . . ?
S13A Sn5A S15A 100.32(13) . . ?
S15A Sn5A S6A 146.08(11) . . ?
O1A Sn5A S6A 77.4(2) . . ?
O1A Sn5A S8A 85.5(3) . . ?
O1A Sn5A S13A 178.1(3) . . ?
O1A Sn5A S15A 79.3(2) . . ?
O1A Sn5A O4A 92.5(3) . . ?
O4A Sn5A S6A 77.8(2) . . ?
O4A Sn5A S8A 178.0(3) . . ?
O4A Sn5A S13A 85.6(3) . . ?
O4A Sn5A S15A 79.0(2) . . ?
S9A Sn6A S5A 102.30(12) . . ?
S9A Sn6A S16A 100.61(12) . . ?
S12A Sn6A S5A 99.31(11) . . ?
S12A Sn6A S9A 95.98(12) . . ?
S12A Sn6A S16A 102.68(11) . . ?
S16A Sn6A S5A 146.17(11) . . ?
O2A Sn6A S5A 78.2(3) . . ?
O2A Sn6A S9A 85.7(3) . . ?
O2A Sn6A S12A 177.3(3) . . ?
O2A Sn6A S16A 79.1(3) . . ?
O2A Sn6A O3A 93.0(4) . . ?
O3A Sn6A S5A 77.9(2) . . ?
O3A Sn6A S9A 178.5(2) . . ?
O3A Sn6A S12A 85.4(2) . . ?
O3A Sn6A S16A 78.6(2) . . ?
S10A Sn7A S6A 100.99(13) . . ?
S10A Sn7A S14A 95.09(13) . . ?
S10A Sn7A S16A 101.94(12) . . ?
S14A Sn7A S6A 102.04(12) . . ?
S14A Sn7A S16A 100.89(12) . . ?
S16A Sn7A S6A 145.75(10) . . ?
O2A Sn7A S6A 78.3(3) . . ?
O2A Sn7A S10A 86.1(3) . . ?
O2A Sn7A S14A 178.6(3) . . ?
O2A Sn7A S16A 78.2(3) . . ?
O4A Sn7A S6A 78.8(2) . . ?
O4A Sn7A S10A 179.2(3) . . ?
O4A Sn7A S14A 85.7(3) . . ?
O4A Sn7A S16A 77.9(2) . . ?
O4A Sn7A O2A 93.1(4) . . ?
S11A Sn8A S12A 117.91(13) . . ?
S11A Sn8A S17A 95.39(12) . . ?
S11A Sn8A S18A 118.08(13) . . ?
S11A Sn8A O3A 81.0(2) . . ?
S12A Sn8A S17A 100.66(13) . . ?
S12A Sn8A O3A 79.7(2) . . ?
S18A Sn8A S12A 115.95(12) . . ?
S18A Sn8A S17A 102.59(12) . . ?
S18A Sn8A O3A 80.6(2) . . ?
O3A Sn8A S17A 176.1(2) . . ?
S16A Sn9A S15A 146.29(11) . . ?
S18A Sn9A S15A 101.83(11) . . ?
S18A Sn9A S16A 100.66(11) . . ?
S19A Sn9A S15A 101.51(13) . . ?
S19A Sn9A S16A 101.03(13) . . ?
S19A Sn9A S18A 95.35(12) . . ?
O3A Sn9A S15A 78.5(2) . . ?
O3A Sn9A S16A 78.5(2) . . ?
O3A Sn9A S18A 85.6(2) . . ?
O3A Sn9A S19A 179.0(2) . . ?
O3A Sn9A O4A 93.0(3) . . ?
O4A Sn9A S15A 78.9(2) . . ?
O4A Sn9A S16A 78.0(2) . . ?
O4A Sn9A S18A 178.2(2) . . ?
O4A Sn9A S19A 86.1(3) . . ?
S13A Sn11 S19A 116.61(14) . . ?
S13A Sn11 S20A 100.41(16) . . ?
S13A Sn11 O4A 81.0(2) . . ?
S14A Sn11 S13A 118.78(15) . . ?
S14A Sn11 S19A 116.19(15) . . ?
S14A Sn11 S20A 99.26(15) . . ?
S14A Sn11 O4A 79.5(2) . . ?
S19A Sn11 S20A 99.56(16) . . ?
S19A Sn11 O4A 80.3(2) . . ?
S20A Sn11 O4A 178.5(2) . . ?
C71 S1A Sn1A 100.3(7) . . ?
Sn1A S2A Sn2A 93.91(13) . . ?
Sn3A S3A Sn2A 93.89(14) . . ?
C69 S4A Sn3A 101.2(8) . . ?
Sn2A S5A Sn4A 85.88(11) . . ?
Sn2A S5A Sn6A 85.45(10) . . ?
Sn4A S5A Sn6A 86.32(11) . . ?
Sn2A S6A Sn5A 86.64(10) . . ?
Sn2A S6A Sn7A 86.12(10) . . ?
Sn5A S6A Sn7A 86.33(10) . . ?
Sn1A S7A Sn4A 93.71(12) . . ?
Sn1A S8A Sn5A 94.21(13) . . ?
Sn3A S9A Sn6A 93.90(13) . . ?
Sn3A S10A Sn7A 94.18(12) . . ?
Sn8A S11A Sn4A 92.48(11) . . ?
Sn8A S12A Sn6A 92.72(12) . . ?
Sn11 S13A Sn5A 92.76(13) . . ?
Sn11 S14A Sn7A 92.79(12) . . ?
Sn4A S15A Sn9A 86.58(11) . . ?
Sn5A S15A Sn4A 85.83(11) . . ?
Sn5A S15A Sn9A 86.66(10) . . ?
Sn6A S16A Sn7A 86.16(10) . . ?
Sn9A S16A Sn6A 86.75(10) . . ?
Sn9A S16A Sn7A 86.47(10) . . ?
C026 S17A Sn8A 101.0(8) . . ?
Sn8A S18A Sn9A 91.95(11) . . ?
Sn11 S19A Sn9A 92.29(13) . . ?
C0AA S20A Sn11 98.7(8) . . ?
Sn2A O1A Sn1A 101.0(4) . . ?
Sn2A O1A Sn4A 117.6(4) . . ?
Sn2A O1A Sn5A 117.0(4) . . ?
Sn4A O1A Sn1A 101.3(3) . . ?
Sn4A O1A Sn5A 114.8(4) . . ?
Sn5A O1A Sn1A 100.6(3) . . ?
Sn2A O2A Sn3A 101.0(4) . . ?
Sn2A O2A Sn7A 116.2(4) . . ?
Sn6A O2A Sn2A 116.9(4) . . ?
Sn6A O2A Sn3A 101.5(4) . . ?
Sn6A O2A Sn7A 116.2(5) . . ?
Sn7A O2A Sn3A 100.5(3) . . ?
Sn4A O3A Sn8A 100.5(3) . . ?
Sn6A O3A Sn4A 117.1(4) . . ?
Sn6A O3A Sn8A 102.2(3) . . ?
Sn6A O3A Sn9A 115.6(4) . . ?
Sn9A O3A Sn4A 115.7(4) . . ?
Sn9A O3A Sn8A 101.8(3) . . ?
Sn5A O4A Sn11 100.7(3) . . ?
Sn7A O4A Sn5A 116.6(4) . . ?
Sn7A O4A Sn9A 117.1(4) . . ?
Sn7A O4A Sn11 102.0(3) . . ?
Sn9A O4A Sn5A 115.0(4) . . ?
Sn9A O4A Sn11 101.3(3) . . ?
C1C N2C C2C 107(2) . . ?
C1C N2C C9C 124(3) . . ?
C2C N2C C9C 129(3) . . ?
C3C N1C C4C 110(3) . . ?
C1C N1C C3C 109(2) . . ?
C1C N1C C4C 141(3) . . ?
C4C C5C C6C 103(5) . . ?
C2C C3C N1C 108(3) . . ?
C5C C4C N1C 115(5) . . ?
N2C C1C C8C 138(2) . . ?
N1C C1C N2C 109(2) . . ?
N1C C1C C8C 114(2) . . ?
C3C C2C N2C 107(3) . . ?
C4G N1G C3G 117(3) . . ?
C1G N1G C4G 132(3) . . ?
C1G N1G C3G 110(3) . . ?
C1G N2G C2G 110(3) . . ?
C1G N2G C9G 116(3) . . ?
C9G N2G C2G 133(3) . . ?
C3G C2G N2G 110(4) . . ?
N1G C1G N2G 109(3) . . ?
N1G C1G C8G 129(3) . . ?
N2G C1G C8G 121(3) . . ?
C2G C3G N1G 100(3) . . ?
N1B C4B C5B 109(4) . . ?
C6B C5B C4B 133(8) . . ?
C5B C6B C7B 158(8) . . ?
C4D C5D C6D 106(2) . . ?
N1D C4D C5D 121(3) . . ?
C7D C6D C5D 102(3) . . ?
N1 C4 C5 111.8(15) . . ?
C4 C5 C6 112.9(15) . . ?
C5 C6 C7 113.4(17) . . ?
N1E C4E C5E 111(4) . . ?
C6E C5E C4E 137(6) . . ?
C6A C5A C4A 131(2) . . ?
C5A C6A C7A 105.5(19) . . ?
N1A C4A C5A 115.6(18) . . ?
C5F C4F N1F 115(4) . . ?
C8 C1 N1 125.6(11) . . ?
C8 C1 N2 126.3(11) . . ?
N2 C1 N1 108.0 . . ?
C4 N1 C1 126.9(10) . . ?
C4 N1 C3 124.7(11) . . ?
C3 N1 C1 108.0 . . ?
N1 C3 C2 108.0 . . ?
C3 C2 N2 108.0 . . ?
C9 N2 C1 122.9(13) . . ?
C9 N2 C2 129.1(13) . . ?
C1 N2 C2 108.0 . . ?
C4A N1A C3A 115.6(17) . . ?
C1A N1A C4A 136.0(16) . . ?
C1A N1A C3A 105.4(15) . . ?
C9A N2A C2A 128.2(18) . . ?
C1A N2A C9A 127.2(19) . . ?
C1A N2A C2A 104.4(19) . . ?
N1A C1A C8A 127.6(18) . . ?
N2A C1A C8A 124(2) . . ?
N2A C1A N1A 108.2(18) . . ?
C3A C2A N2A 117(3) . . ?
C2A C3A N1A 105(2) . . ?
C8D C1D N2D 139(2) . . ?
C8D C1D N1D 113(2) . . ?
N2D C1D N1D 108.0 . . ?
C1D N2D C9D 114.4(19) . . ?
C1D N2D C2D 108.0 . . ?
C2D N2D C9D 137.3(19) . . ?
C3D C2D N2D 108.0 . . ?
C2D C3D N1D 108.0 . . ?
C4D N1D C1D 147(2) . . ?
C4D N1D C3D 105(2) . . ?
C1D N1D C3D 108.0 . . ?
C9B N2B C1B 132.4(18) . . ?
C9B N2B C2B 119.5(19) . . ?
C1B N2B C2B 108.0 . . ?
C8B C1B N2B 127(2) . . ?
C8B C1B N1B 125(2) . . ?
N2B C1B N1B 108.0 . . ?
C4B N1B C1B 133(2) . . ?
C4B N1B C3B 119(2) . . ?
C3B N1B C1B 108.0 . . ?
N1B C3B C2B 108.0 . . ?
N2B C2B C3B 108.0 . . ?
C8E C1E N2E 133(2) . . ?
C8E C1E N1E 119(2) . . ?
N2E C1E N1E 108.0 . . ?
C1E N2E C9E 118.5(19) . . ?
C2E N2E C9E 133(2) . . ?
C2E N2E C1E 108.0 . . ?
N2E C2E C3E 108.0 . . ?
N1E C3E C2E 108.0 . . ?
C4E N1E C1E 124(2) . . ?
C4E N1E C3E 128(2) . . ?
C3E N1E C1E 108.0 . . ?
C3F N1F C4F 127(2) . . ?
C1F N1F C4F 125(2) . . ?
C1F N1F C3F 108.0 . . ?
C2F C3F N1F 108.0 . . ?
C3F C2F N2F 108.0 . . ?
C9F N2F C2F 140(2) . . ?
C9F N2F C1F 111(2) . . ?
C1F N2F C2F 108.0 . . ?
C8F C1F N1F 145(3) . . ?
C8F C1F N2F 107(3) . . ?
N1F C1F N2F 108.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.069 0.458 0.701 7.3 0.0 ?
2 -0.069 0.542 0.299 7.3 0.0 ?
3 0.500 0.500 0.000 361.9 79.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ed086b_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 1902973'
loop_
_audit_author_name
_audit_author_address
'Bertram Peters'
;Philipps-Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.08(C20 H60 O40 S200 Sn100), 0.17(C4 H12 O4 S20 Sn10), 0.33(C5 H5 N2), 0.33(C3 H2 N2)'
_chemical_formula_sum            'C5 H9.33 N1.33 O4 S20 Sn10'
_chemical_formula_weight         1980.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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      tetragonal
_space_group_IT_number           120
_space_group_name_H-M_alt        'I -4 c 2'
_space_group_name_Hall           'I -4 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, y, z+1/2'
'y, x, -z+1/2'
'x, -y, z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1/2, -z+1'
'x+1/2, -y+1/2, z+1'
'-y+1/2, -x+1/2, -z+1'

_cell_length_a                   29.1874(4)
_cell_length_b                   29.1874(4)
_cell_length_c                   57.5222(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     49003.4(18)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    575
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      36.74
_cell_measurement_theta_min      6.87
_shelx_estimated_absorpt_T_max   0.161
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    28.764
_exptl_absorpt_correction_T_max  0.1595
_exptl_absorpt_correction_T_min  0.0547
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             21616
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1785
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            44492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        39.990
_diffrn_reflns_theta_max         39.990
_diffrn_reflns_theta_min         2.635
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6030
_reflns_number_total             7341
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.880
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.86(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.000
_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)+(0.1289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1776
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.14(3)
 0.86(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(S1A) = Uanis(S7A)
4. Others
 Fixed Sof: C25(0.5) N32(0.5) C12(0.5) H12(0.5) C6AA(0.5) H6AA(0.5) N9(0.5)
 C15(0.5) N13(0.5) C2AA(0.5) H2AA(0.5) C8(0.5) H8(0.5) N1AA(0.5) C3(0.5)
 C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
5.a Me refined with riding coordinates:
 C33(H33A,H33B,H33C), C10(H10A,H10B,H10C)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C6AA(H6AA), C2AA(H2AA), C8(H8)
5.c Fitted pentagon refined as free rotating group:
 C25(N32,C12,C6AA,N9), N13(C2AA,C8,N1AA,C3)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_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
Sn2A Sn -0.50376(14) -0.41372(11) 0.00012(6) 0.0895(11) Uani 1 1 d . . . . .
Sn4A Sn -0.500000 -0.500000 -0.04393(8) 0.0910(15) Uani 1 2 d S T P . .
Sn1A Sn -0.58976(14) -0.41769(13) -0.04383(6) 0.1062(13) Uani 1 1 d . . . . .
S2A S -0.5514(5) -0.3589(5) -0.0220(2) 0.106(5) Uani 1 1 d . . . . .
S3A S -0.4620(5) -0.3553(5) 0.0219(2) 0.103(4) Uani 1 1 d . . . . .
S7A S -0.5449(7) -0.4569(6) -0.0730(3) 0.141(5) Uani 1 1 d . . . . .
S1A S -0.6375(7) -0.3726(6) -0.0695(3) 0.141(5) Uani 1 1 d . . . . .
S5A S -0.4417(5) -0.4370(5) -0.0302(2) 0.091(4) Uani 1 1 d . . . . .
O2A O -0.4644(11) -0.4628(11) 0.0190(5) 0.104(10) Uani 1 1 d . . . . .
Sn2B Sn -0.50623(11) -0.08584(9) -0.25037(6) 0.0814(10) Uani 1 1 d . . . . .
Sn1B Sn -0.59111(12) -0.08007(12) -0.20582(7) 0.0982(12) Uani 1 1 d . . . . .
Sn5B Sn -0.500000 0.000000 -0.20595(8) 0.0847(14) Uani 1 2 d S T P . .
S2B S -0.5545(5) -0.1386(4) -0.2277(3) 0.098(4) Uani 1 1 d . . . . .
S6B S -0.4442(4) -0.0644(4) -0.2194(3) 0.093(4) Uani 1 1 d . . . . .
S8B S -0.5471(5) -0.0393(5) -0.1775(3) 0.114(5) Uani 1 1 d . . . . .
S1B S -0.6370(6) -0.1295(6) -0.1813(3) 0.145(6) Uani 1 1 d . . . . .
S3B S -0.4667(4) -0.1457(4) -0.2731(3) 0.096(4) Uani 1 1 d . . . . .
Sn6 Sn -0.31207(10) -0.33987(10) -0.12861(6) 0.0706(10) Uani 1 1 d . . . . .
Sn7 Sn -0.28493(12) -0.26370(14) -0.08235(6) 0.0962(13) Uani 1 1 d . . . . .
Sn2 Sn -0.21428(10) -0.26735(12) -0.13273(7) 0.0887(12) Uani 1 1 d . . . . .
Sn9 Sn -0.38303(10) -0.24279(11) -0.11789(6) 0.0783(10) Uani 1 1 d . . . . .
Sn1 Sn -0.21555(12) -0.17536(12) -0.17233(8) 0.1041(13) Uani 1 1 d . . . . .
Sn3 Sn -0.21544(12) -0.36077(15) -0.09325(7) 0.1101(14) Uani 1 1 d . . . . .
Sn4 Sn -0.31216(10) -0.24728(10) -0.16835(6) 0.0714(10) Uani 1 1 d . . . . .
Sn10 Sn -0.35453(16) -0.16764(17) -0.07162(9) 0.1431(19) Uani 1 1 d . . . . .
Sn8 Sn -0.40908(11) -0.31880(11) -0.16343(6) 0.0799(10) Uani 1 1 d . . . . .
Sn5 Sn -0.28480(12) -0.17009(12) -0.12201(8) 0.1013(13) Uani 1 1 d . . . . .
S3 S -0.1602(5) -0.3240(6) -0.1171(2) 0.116(5) Uani 1 1 d . . . . .
S2 S -0.1585(5) -0.2274(6) -0.1591(3) 0.117(5) Uani 1 1 d . . . . .
S16 S -0.3573(4) -0.3128(5) -0.0926(2) 0.084(4) Uani 1 1 d . . . . .
S19 S -0.4237(6) -0.1963(6) -0.0884(3) 0.129(6) Uani 1 1 d . . . . .
S5 S -0.2579(4) -0.3176(4) -0.1626(2) 0.082(4) Uani 1 1 d . . . . .
S9 S -0.2701(5) -0.4058(5) -0.1124(2) 0.096(4) Uani 1 1 d . . . . .
S12 S -0.3714(5) -0.3844(4) -0.1491(2) 0.098(4) Uani 1 1 d . . . . .
S6 S -0.2203(5) -0.2094(6) -0.0990(3) 0.122(5) Uani 1 1 d . . . . .
S4 S -0.1728(6) -0.4227(7) -0.0754(4) 0.154(7) Uani 1 1 d . . . . .
S17 S -0.4754(6) -0.3545(7) -0.1828(3) 0.149(7) Uani 1 1 d . . . . .
S8 S -0.2413(5) -0.1154(5) -0.1457(3) 0.127(6) Uani 1 1 d . . . . .
S15 S -0.3572(4) -0.1818(4) -0.1480(3) 0.090(4) Uani 1 1 d . . . . .
S1 S -0.1695(6) -0.1325(7) -0.2011(4) 0.169(8) Uani 1 1 d . . . . .
S13 S -0.3119(6) -0.1130(5) -0.0938(4) 0.153(8) Uani 1 1 d . . . . .
S20 S -0.3829(8) -0.1191(10) -0.0402(4) 0.217(11) Uani 1 1 d . . . . .
S14 S -0.3120(6) -0.2217(7) -0.0489(3) 0.140(6) Uani 1 1 d . . . . .
S7 S -0.2726(5) -0.2039(5) -0.1989(2) 0.102(4) Uani 1 1 d . . . . .
S10 S -0.2401(6) -0.3210(7) -0.0593(2) 0.129(6) Uani 1 1 d . . . . .
S18 S -0.4515(4) -0.2725(4) -0.1366(2) 0.090(4) Uani 1 1 d . . . . .
S11 S -0.3707(5) -0.2800(5) -0.1947(2) 0.092(4) Uani 1 1 d . . . . .
O2 O -0.2636(9) -0.2999(9) -0.1121(5) 0.075(8) Uani 1 1 d . . . . .
O3 O -0.3462(8) -0.2845(9) -0.1400(5) 0.072(9) Uani 1 1 d . . . . .
O1 O -0.2611(9) -0.2221(9) -0.1438(5) 0.084(10) Uani 1 1 d . . . . .
O2B O -0.4659(7) -0.0391(8) -0.2684(5) 0.067(8) Uani 1 1 d . . . . .
O4 O -0.3244(9) -0.2175(9) -0.1043(6) 0.090(10) Uani 1 1 d . . . . .
C1 C -0.4426(19) -0.3925(19) -0.2017(9) 0.13(2) Uiso 1 1 d . . . . .
H1A H -0.446713 -0.383183 -0.217897 0.189 Uiso 1 1 calc GR . . . .
H1B H -0.453365 -0.424046 -0.199657 0.189 Uiso 1 1 calc GR . . . .
H1C H -0.410053 -0.390679 -0.197562 0.189 Uiso 1 1 calc GR . . . .
C14 C -0.6677(17) -0.0906(17) -0.1652(9) 0.106(17) Uiso 1 1 d . . . . .
H14A H -0.679843 -0.066818 -0.175538 0.158 Uiso 1 1 calc GR . . . .
H14B H -0.647632 -0.076591 -0.153578 0.158 Uiso 1 1 calc GR . . . .
H14C H -0.693092 -0.106288 -0.157435 0.158 Uiso 1 1 calc GR . . . .
C25 C -0.5146(16) -0.3410(18) -0.0969(8) 0.043(19) Uiso 0.5 1 d . . . . .
N32 N -0.5150(16) -0.3728(15) -0.1155(9) 0.066(19) Uiso 0.5 1 d G . . . .
C12 C -0.5529(18) -0.3622(18) -0.1301(8) 0.09(3) Uiso 0.5 1 d G . . . .
H12 H -0.561323 -0.378029 -0.143865 0.103 Uiso 0.5 1 calc R . . . .
C6AA C -0.5758(15) -0.3238(17) -0.1204(9) 0.044(19) Uiso 0.5 1 d G . . . .
H6AA H -0.602370 -0.309400 -0.126590 0.053 Uiso 0.5 1 calc R . . . .
N9 N -0.5522(19) -0.3107(17) -0.0999(9) 0.16(4) Uiso 0.5 1 d G . . . .
C15 C -0.489(3) -0.402(3) -0.1196(13) 0.06(2) Uiso 0.5 1 d . . . . .
C40 C -0.112(3) -0.128(3) -0.1813(14) 0.21(3) Uiso 1 1 d . . . . .
H40A H -0.105974 -0.095583 -0.177624 0.312 Uiso 1 1 calc GR . . . .
H40B H -0.085945 -0.140576 -0.189851 0.312 Uiso 1 1 calc GR . . . .
H40C H -0.116370 -0.145025 -0.166817 0.312 Uiso 1 1 calc GR . . . .
N13 N -0.3332(16) -0.5188(17) -0.1002(8) 0.069(19) Uiso 0.5 1 d . . . . .
C2AA C -0.2891(17) -0.5346(16) -0.0935(9) 0.07(2) Uiso 0.5 1 d G . . . .
H2AA H -0.273051 -0.559610 -0.100283 0.085 Uiso 0.5 1 calc R . . . .
C8 C -0.2734(15) -0.5066(19) -0.0750(9) 0.07(2) Uiso 0.5 1 d G . . . .
H8 H -0.244841 -0.509523 -0.067205 0.083 Uiso 0.5 1 calc R . . . .
N1AA N -0.3077(19) -0.4734(16) -0.0703(8) 0.08(2) Uiso 0.5 1 d G . . . .
C3 C -0.3447(15) -0.4810(18) -0.0858(10) 0.07(2) Uiso 0.5 1 d G . . . .
C33 C -0.699(6) -0.367(6) -0.079(3) 0.24(8) Uiso 0.5 1 d . . . . .
H33A H -0.701176 -0.341844 -0.090600 0.358 Uiso 0.5 1 calc R . . . .
H33B H -0.709038 -0.395436 -0.086283 0.358 Uiso 0.5 1 calc R . . . .
H33C H -0.718161 -0.359620 -0.065733 0.358 Uiso 0.5 1 calc R . . . .
C10 C -0.489(3) -0.333(3) -0.0818(15) 0.08(3) Uiso 0.5 1 d . . . . .
H10A H -0.501291 -0.307931 -0.072312 0.118 Uiso 0.5 1 calc R . . . .
H10B H -0.485105 -0.360316 -0.072186 0.118 Uiso 0.5 1 calc R . . . .
H10C H -0.459443 -0.323844 -0.088372 0.118 Uiso 0.5 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn2A S2A 2.471(14) . ?
Sn2A S3A 2.442(14) . ?
Sn2A S5A 2.581(14) 4_455 ?
Sn2A S5A 2.605(14) . ?
Sn2A O2A 2.09(3) 4_455 ?
Sn2A O2A 2.13(3) . ?
Sn4A S7A 2.470(15) . ?
Sn4A S7A 2.470(15) 3_445 ?
Sn4A S5A 2.627(12) . ?
Sn4A S5A 2.627(12) 3_445 ?
Sn4A O2A 2.08(3) 2_545 ?
Sn4A O2A 2.08(3) 4_455 ?
Sn1A S2A 2.404(14) . ?
Sn1A S3A 2.414(15) 4_455 ?
Sn1A S7A 2.418(19) . ?
Sn1A S1A 2.419(16) . ?
Sn1A O2A 2.50(3) 4_455 ?
S1A C33 1.88(17) . ?
Sn2B S2B 2.460(13) . ?
Sn2B S6B 2.583(13) 10_444 ?
Sn2B S6B 2.614(14) . ?
Sn2B S3B 2.469(14) . ?
Sn2B O2B 2.09(3) 10_444 ?
Sn2B O2B 2.08(2) . ?
Sn1B S2B 2.377(14) . ?
Sn1B S8B 2.391(15) . ?
Sn1B S1B 2.422(17) . ?
Sn1B S3B 2.424(14) 10_444 ?
Sn1B O2B 2.51(2) 10_444 ?
Sn5B S6B 2.606(13) . ?
Sn5B S6B 2.606(13) 3_455 ?
Sn5B S8B 2.423(15) . ?
Sn5B S8B 2.423(15) 3_455 ?
Sn5B O2B 2.11(2) 12_454 ?
Sn5B O2B 2.11(2) 10_444 ?
S1B C14 1.72(5) . ?
Sn6 S16 2.581(13) . ?
Sn6 S5 2.595(13) . ?
Sn6 S9 2.464(13) . ?
Sn6 S12 2.465(13) . ?
Sn6 O2 2.07(3) . ?
Sn6 O3 2.01(3) . ?
Sn7 S16 2.619(12) . ?
Sn7 S6 2.643(17) . ?
Sn7 S14 2.416(16) . ?
Sn7 S10 2.506(16) . ?
Sn7 O2 2.10(3) . ?
Sn7 O4 2.18(3) . ?
Sn2 S3 2.458(14) . ?
Sn2 S2 2.512(16) . ?
Sn2 S5 2.594(13) . ?
Sn2 S6 2.580(16) . ?
Sn2 O2 2.09(3) . ?
Sn2 O1 2.01(3) . ?
Sn9 S16 2.619(13) . ?
Sn9 S19 2.474(16) . ?
Sn9 S15 2.598(14) . ?
Sn9 S18 2.432(12) . ?
Sn9 O3 2.06(2) . ?
Sn9 O4 2.02(3) . ?
Sn1 S2 2.379(15) . ?
Sn1 S8 2.445(17) . ?
Sn1 S1 2.470(18) . ?
Sn1 S7 2.410(14) . ?
Sn1 O1 2.51(3) . ?
Sn3 S3 2.374(15) . ?
Sn3 S9 2.343(15) . ?
Sn3 S4 2.424(18) . ?
Sn3 S10 2.384(18) . ?
Sn3 O2 2.51(3) . ?
Sn4 S5 2.614(12) . ?
Sn4 S15 2.598(13) . ?
Sn4 S7 2.456(13) . ?
Sn4 S11 2.476(13) . ?
Sn4 O3 2.19(3) . ?
Sn4 O1 2.18(3) . ?
Sn10 S19 2.390(18) . ?
Sn10 S13 2.39(2) . ?
Sn10 S20 2.44(2) . ?
Sn10 S14 2.40(2) . ?
Sn10 O4 2.53(3) . ?
Sn8 S12 2.356(14) . ?
Sn8 S17 2.465(16) . ?
Sn8 S18 2.395(14) . ?
Sn8 S11 2.406(12) . ?
Sn8 O3 2.49(3) . ?
Sn5 S6 2.572(16) . ?
Sn5 S8 2.453(17) . ?
Sn5 S15 2.612(13) . ?
Sn5 S13 2.456(17) . ?
Sn5 O1 2.09(3) . ?
Sn5 O4 2.07(3) . ?
S17 C1 1.82(5) . ?
S1 C40 2.03(8) . ?
C25 N32 1.4200 . ?
C25 N9 1.4200 . ?
C25 C10 1.17(8) . ?
N32 C12 1.4200 . ?
N32 C15 1.16(8) . ?
C12 C6AA 1.4200 . ?
C6AA N9 1.4200 . ?
N13 C2AA 1.4200 . ?
N13 C3 1.4200 . ?
C2AA C8 1.4200 . ?
C8 N1AA 1.4200 . ?
N1AA C3 1.4200 . ?

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
S2A Sn2A S5A 99.9(5) . 4_455 ?
S2A Sn2A S5A 102.5(5) . . ?
S3A Sn2A S2A 95.3(5) . . ?
S3A Sn2A S5A 100.3(4) . . ?
S3A Sn2A S5A 102.2(5) . 4_455 ?
S5A Sn2A S5A 146.4(5) 4_455 . ?
O2A Sn2A S2A 178.0(10) . . ?
O2A Sn2A S2A 85.7(10) 4_455 . ?
O2A Sn2A S3A 178.0(10) 4_455 . ?
O2A Sn2A S3A 86.5(10) . . ?
O2A Sn2A S5A 79.3(9) 4_455 4_455 ?
O2A Sn2A S5A 77.8(9) 4_455 . ?
O2A Sn2A S5A 78.9(9) . 4_455 ?
O2A Sn2A S5A 78.0(8) . . ?
O2A Sn2A O2A 92.5(18) 4_455 . ?
S7A Sn4A S7A 94.7(9) . 3_445 ?
S7A Sn4A S5A 101.0(5) 3_445 3_445 ?
S7A Sn4A S5A 102.5(5) 3_445 . ?
S7A Sn4A S5A 101.0(5) . . ?
S7A Sn4A S5A 102.5(5) . 3_445 ?
S5A Sn4A S5A 145.1(5) 3_445 . ?
O2A Sn4A S7A 86.4(10) 2_545 3_445 ?
O2A Sn4A S7A 86.4(10) 4_455 . ?
O2A Sn4A S7A 179.0(10) 4_455 3_445 ?
O2A Sn4A S7A 179.0(10) 2_545 . ?
O2A Sn4A S5A 78.7(9) 2_545 . ?
O2A Sn4A S5A 77.4(9) 2_545 3_445 ?
O2A Sn4A S5A 77.4(9) 4_455 . ?
O2A Sn4A S5A 78.7(9) 4_455 3_445 ?
O2A Sn4A O2A 92.6(18) 2_545 4_455 ?
S2A Sn1A S3A 114.7(5) . 4_455 ?
S2A Sn1A S7A 116.7(6) . . ?
S2A Sn1A S1A 101.5(5) . . ?
S2A Sn1A O2A 78.7(8) . 4_455 ?
S3A Sn1A S7A 117.9(6) 4_455 . ?
S3A Sn1A S1A 103.2(6) 4_455 . ?
S3A Sn1A O2A 79.4(8) 4_455 4_455 ?
S7A Sn1A S1A 98.4(6) . . ?
S7A Sn1A O2A 78.9(8) . 4_455 ?
S1A Sn1A O2A 176.9(8) . 4_455 ?
Sn1A S2A Sn2A 93.9(5) . . ?
Sn1A S3A Sn2A 94.1(5) 2_545 . ?
Sn1A S7A Sn4A 93.3(5) . . ?
C33 S1A Sn1A 141(6) . . ?
Sn2A S5A Sn2A 86.9(4) 2_545 . ?
Sn2A S5A Sn4A 86.4(4) 2_545 . ?
Sn2A S5A Sn4A 86.2(4) . . ?
Sn2A O2A Sn2A 115.4(12) 2_545 . ?
Sn2A O2A Sn4A 118.2(15) 2_545 2_545 ?
Sn2A O2A Sn1A 100.0(13) . 2_545 ?
Sn2A O2A Sn1A 101.6(14) 2_545 2_545 ?
Sn4A O2A Sn2A 115.7(15) 2_545 . ?
Sn4A O2A Sn1A 101.4(11) 2_545 2_545 ?
S2B Sn2B S6B 100.7(5) . . ?
S2B Sn2B S6B 101.1(5) . 10_444 ?
S2B Sn2B S3B 96.0(4) . . ?
S6B Sn2B S6B 146.3(5) 10_444 . ?
S3B Sn2B S6B 101.9(4) . . ?
S3B Sn2B S6B 101.1(5) . 10_444 ?
O2B Sn2B S2B 85.2(7) 10_444 . ?
O2B Sn2B S2B 177.5(9) . . ?
O2B Sn2B S6B 79.3(7) . 10_444 ?
O2B Sn2B S6B 77.9(8) . . ?
O2B Sn2B S6B 78.1(7) 10_444 . ?
O2B Sn2B S6B 78.4(7) 10_444 10_444 ?
O2B Sn2B S3B 86.3(8) . . ?
O2B Sn2B S3B 178.8(8) 10_444 . ?
O2B Sn2B O2B 92.5(13) . 10_444 ?
S2B Sn1B S8B 118.5(5) . . ?
S2B Sn1B S1B 97.4(6) . . ?
S2B Sn1B S3B 115.7(5) . 10_444 ?
S2B Sn1B O2B 78.4(7) . 10_444 ?
S8B Sn1B S1B 101.4(6) . . ?
S8B Sn1B S3B 114.5(5) . 10_444 ?
S8B Sn1B O2B 79.1(6) . 10_444 ?
S1B Sn1B S3B 105.3(5) . 10_444 ?
S1B Sn1B O2B 175.4(7) . 10_444 ?
S3B Sn1B O2B 78.5(6) 10_444 10_444 ?
S6B Sn5B S6B 145.4(7) 3_455 . ?
S8B Sn5B S6B 102.3(5) . . ?
S8B Sn5B S6B 100.8(5) 3_455 . ?
S8B Sn5B S6B 102.3(5) 3_455 3_455 ?
S8B Sn5B S6B 100.8(5) . 3_455 ?
S8B Sn5B S8B 95.2(7) . 3_455 ?
O2B Sn5B S6B 77.9(8) 10_444 . ?
O2B Sn5B S6B 77.9(8) 12_454 3_455 ?
O2B Sn5B S6B 78.1(7) 10_444 3_455 ?
O2B Sn5B S6B 78.1(7) 12_454 . ?
O2B Sn5B S8B 86.7(8) 10_444 . ?
O2B Sn5B S8B 86.7(8) 12_454 3_455 ?
O2B Sn5B S8B 178.0(8) 12_454 . ?
O2B Sn5B S8B 178.0(8) 10_444 3_455 ?
O2B Sn5B O2B 91.5(14) 10_444 12_454 ?
Sn1B S2B Sn2B 95.1(4) . . ?
Sn2B S6B Sn2B 86.2(4) 12_454 . ?
Sn2B S6B Sn5B 86.4(4) 12_454 . ?
Sn5B S6B Sn2B 86.7(4) . . ?
Sn1B S8B Sn5B 94.7(5) . . ?
C14 S1B Sn1B 102.0(19) . . ?
Sn1B S3B Sn2B 93.6(4) 12_454 . ?
S16 Sn6 S5 147.1(4) . . ?
S9 Sn6 S16 100.9(4) . . ?
S9 Sn6 S5 100.2(4) . . ?
S12 Sn6 S16 100.7(4) . . ?
S12 Sn6 S5 101.5(4) . . ?
S12 Sn6 S9 96.8(5) . . ?
O2 Sn6 S16 78.9(8) . . ?
O2 Sn6 S5 77.8(8) . . ?
O2 Sn6 S9 85.8(8) . . ?
O2 Sn6 S12 177.4(9) . . ?
O3 Sn6 S16 76.3(8) . . ?
O3 Sn6 S5 81.6(8) . . ?
O3 Sn6 S9 176.8(8) . . ?
O3 Sn6 S12 85.3(8) . . ?
O3 Sn6 O2 92.1(10) . . ?
S16 Sn7 S6 145.3(4) . . ?
S14 Sn7 S16 101.1(5) . . ?
S14 Sn7 S6 102.6(6) . . ?
S14 Sn7 S10 95.0(6) . . ?
S10 Sn7 S16 100.1(5) . . ?
S10 Sn7 S6 102.7(6) . . ?
O2 Sn7 S16 77.4(8) . . ?
O2 Sn7 S6 78.2(8) . . ?
O2 Sn7 S14 178.0(8) . . ?
O2 Sn7 S10 86.6(8) . . ?
O2 Sn7 O4 89.8(11) . . ?
O4 Sn7 S16 77.4(7) . . ?
O4 Sn7 S6 78.3(8) . . ?
O4 Sn7 S14 88.6(9) . . ?
O4 Sn7 S10 176.0(8) . . ?
S3 Sn2 S2 96.7(5) . . ?
S3 Sn2 S5 100.2(5) . . ?
S3 Sn2 S6 102.1(5) . . ?
S2 Sn2 S5 100.5(5) . . ?
S2 Sn2 S6 101.2(6) . . ?
S6 Sn2 S5 146.7(4) . . ?
O2 Sn2 S3 85.9(8) . . ?
O2 Sn2 S2 176.9(8) . . ?
O2 Sn2 S5 77.4(8) . . ?
O2 Sn2 S6 79.8(8) . . ?
O1 Sn2 S3 176.3(9) . . ?
O1 Sn2 S2 86.8(9) . . ?
O1 Sn2 S5 80.1(8) . . ?
O1 Sn2 S6 76.1(9) . . ?
O1 Sn2 O2 90.6(11) . . ?
S19 Sn9 S16 100.6(5) . . ?
S19 Sn9 S15 102.7(5) . . ?
S15 Sn9 S16 145.4(4) . . ?
S18 Sn9 S16 101.8(4) . . ?
S18 Sn9 S19 96.0(5) . . ?
S18 Sn9 S15 100.8(4) . . ?
O3 Sn9 S16 74.6(9) . . ?
O3 Sn9 S19 174.9(10) . . ?
O3 Sn9 S15 80.9(9) . . ?
O3 Sn9 S18 86.8(8) . . ?
O4 Sn9 S16 80.0(9) . . ?
O4 Sn9 S19 86.6(9) . . ?
O4 Sn9 S15 76.2(10) . . ?
O4 Sn9 S18 176.5(10) . . ?
O4 Sn9 O3 90.8(10) . . ?
S2 Sn1 S8 118.2(6) . . ?
S2 Sn1 S1 99.0(6) . . ?
S2 Sn1 S7 117.8(5) . . ?
S2 Sn1 O1 79.3(8) . . ?
S8 Sn1 S1 102.9(7) . . ?
S8 Sn1 O1 79.4(7) . . ?
S1 Sn1 O1 177.6(8) . . ?
S7 Sn1 S8 115.6(5) . . ?
S7 Sn1 S1 97.2(6) . . ?
S7 Sn1 O1 82.1(7) . . ?
S3 Sn3 S4 103.5(6) . . ?
S3 Sn3 S10 117.3(7) . . ?
S3 Sn3 O2 79.1(7) . . ?
S9 Sn3 S3 116.4(5) . . ?
S9 Sn3 S4 97.5(6) . . ?
S9 Sn3 S10 116.9(5) . . ?
S9 Sn3 O2 79.3(7) . . ?
S4 Sn3 O2 176.6(8) . . ?
S10 Sn3 S4 99.8(6) . . ?
S10 Sn3 O2 80.8(7) . . ?
S15 Sn4 S5 145.8(4) . . ?
S7 Sn4 S5 102.2(5) . . ?
S7 Sn4 S15 100.4(5) . . ?
S7 Sn4 S11 94.8(4) . . ?
S11 Sn4 S5 101.1(4) . . ?
S11 Sn4 S15 102.1(4) . . ?
O3 Sn4 S5 77.9(7) . . ?
O3 Sn4 S15 78.6(7) . . ?
O3 Sn4 S7 177.9(7) . . ?
O3 Sn4 S11 87.3(7) . . ?
O1 Sn4 S5 76.7(8) . . ?
O1 Sn4 S15 78.8(7) . . ?
O1 Sn4 S7 88.2(8) . . ?
O1 Sn4 S11 176.6(9) . . ?
O1 Sn4 O3 89.8(10) . . ?
S19 Sn10 S13 117.2(7) . . ?
S19 Sn10 S20 102.4(7) . . ?
S19 Sn10 S14 115.3(6) . . ?
S19 Sn10 O4 78.0(7) . . ?
S13 Sn10 S20 100.6(8) . . ?
S13 Sn10 S14 117.5(7) . . ?
S13 Sn10 O4 78.9(7) . . ?
S20 Sn10 O4 179.5(10) . . ?
S14 Sn10 S20 98.9(8) . . ?
S14 Sn10 O4 81.2(9) . . ?
S12 Sn8 S17 100.4(6) . . ?
S12 Sn8 S18 118.3(5) . . ?
S12 Sn8 S11 115.3(5) . . ?
S12 Sn8 O3 78.1(7) . . ?
S17 Sn8 O3 174.2(8) . . ?
S18 Sn8 S17 97.1(6) . . ?
S18 Sn8 S11 117.2(5) . . ?
S18 Sn8 O3 78.8(6) . . ?
S11 Sn8 S17 103.1(5) . . ?
S11 Sn8 O3 82.6(7) . . ?
S6 Sn5 S15 146.0(4) . . ?
S8 Sn5 S6 101.4(5) . . ?
S8 Sn5 S15 100.7(5) . . ?
S8 Sn5 S13 95.2(6) . . ?
S13 Sn5 S6 101.5(6) . . ?
S13 Sn5 S15 101.9(5) . . ?
O1 Sn5 S6 75.0(9) . . ?
O1 Sn5 S8 88.2(9) . . ?
O1 Sn5 S15 80.2(8) . . ?
O1 Sn5 S13 175.6(10) . . ?
O4 Sn5 S6 81.8(9) . . ?
O4 Sn5 S8 175.5(10) . . ?
O4 Sn5 S15 75.1(10) . . ?
O4 Sn5 S13 87.1(9) . . ?
O4 Sn5 O1 89.7(11) . . ?
Sn3 S3 Sn2 94.5(5) . . ?
Sn1 S2 Sn2 92.1(5) . . ?
Sn6 S16 Sn7 86.3(4) . . ?
Sn6 S16 Sn9 86.5(4) . . ?
Sn7 S16 Sn9 86.0(4) . . ?
Sn10 S19 Sn9 93.7(6) . . ?
Sn6 S5 Sn4 85.6(4) . . ?
Sn2 S5 Sn6 86.7(4) . . ?
Sn2 S5 Sn4 86.4(4) . . ?
Sn3 S9 Sn6 94.5(5) . . ?
Sn8 S12 Sn6 93.9(4) . . ?
Sn2 S6 Sn7 85.9(5) . . ?
Sn5 S6 Sn7 86.1(5) . . ?
Sn5 S6 Sn2 87.4(5) . . ?
C1 S17 Sn8 96.5(19) . . ?
Sn1 S8 Sn5 92.3(5) . . ?
Sn9 S15 Sn4 86.7(4) . . ?
Sn9 S15 Sn5 86.7(4) . . ?
Sn4 S15 Sn5 86.8(4) . . ?
C40 S1 Sn1 96(2) . . ?
Sn10 S13 Sn5 93.8(5) . . ?
Sn10 S14 Sn7 93.9(6) . . ?
Sn1 S7 Sn4 92.7(5) . . ?
Sn3 S10 Sn7 92.7(5) . . ?
Sn8 S18 Sn9 93.5(4) . . ?
Sn8 S11 Sn4 92.5(4) . . ?
Sn6 O2 Sn7 117.0(12) . . ?
Sn6 O2 Sn2 117.7(13) . . ?
Sn6 O2 Sn3 100.5(11) . . ?
Sn7 O2 Sn3 99.8(11) . . ?
Sn2 O2 Sn7 116.0(12) . . ?
Sn2 O2 Sn3 100.5(10) . . ?
Sn6 O3 Sn9 122.0(15) . . ?
Sn6 O3 Sn4 114.6(11) . . ?
Sn6 O3 Sn8 102.7(10) . . ?
Sn9 O3 Sn4 113.7(12) . . ?
Sn9 O3 Sn8 100.8(10) . . ?
Sn4 O3 Sn8 97.6(11) . . ?
Sn2 O1 Sn1 101.8(11) . . ?
Sn2 O1 Sn4 116.7(12) . . ?
Sn2 O1 Sn5 121.0(15) . . ?
Sn4 O1 Sn1 97.0(11) . . ?
Sn5 O1 Sn1 100.0(10) . . ?
Sn5 O1 Sn4 114.1(13) . . ?
Sn2B O2B Sn2B 116.9(12) . 12_454 ?
Sn2B O2B Sn1B 101.3(8) 12_454 12_454 ?
Sn2B O2B Sn1B 101.6(10) . 12_454 ?
Sn2B O2B Sn5B 116.9(11) 12_454 10_444 ?
Sn2B O2B Sn5B 115.9(11) . 10_444 ?
Sn5B O2B Sn1B 99.5(10) 10_444 12_454 ?
Sn7 O4 Sn10 96.3(13) . . ?
Sn9 O4 Sn7 116.5(12) . . ?
Sn9 O4 Sn10 101.7(11) . . ?
Sn9 O4 Sn5 121.8(18) . . ?
Sn5 O4 Sn7 113.8(12) . . ?
Sn5 O4 Sn10 100.1(9) . . ?
N32 C25 N9 108.0 . . ?
C10 C25 N32 134(6) . . ?
C10 C25 N9 117(6) . . ?
C25 N32 C12 108.0 . . ?
C15 N32 C25 129(5) . . ?
C15 N32 C12 123(5) . . ?
C6AA C12 N32 108.0 . . ?
C12 C6AA N9 108.0 . . ?
C25 N9 C6AA 108.0 . . ?
C3 N13 C2AA 108.0 . . ?
C8 C2AA N13 108.0 . . ?
C2AA C8 N1AA 108.0 . . ?
C3 N1AA C8 108.0 . . ?
N1AA C3 N13 108.0 . . ?

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
C25 N32 C12 C6AA 0.0 . . . . ?
N32 C25 N9 C6AA 0.0 . . . . ?
N32 C12 C6AA N9 0.0 . . . . ?
C12 C6AA N9 C25 0.0 . . . . ?
N9 C25 N32 C12 0.0 . . . . ?
N9 C25 N32 C15 178(8) . . . . ?
C15 N32 C12 C6AA -178(7) . . . . ?
N13 C2AA C8 N1AA 0.0 . . . . ?
C2AA N13 C3 N1AA 0.0 . . . . ?
C2AA C8 N1AA C3 0.0 . . . . ?
C8 N1AA C3 N13 0.0 . . . . ?
C3 N13 C2AA C8 0.0 . . . . ?
C10 C25 N32 C12 -173(9) . . . . ?
C10 C25 N32 C15 5(11) . . . . ?
C10 C25 N9 C6AA 174(7) . . . . ?

_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 0.305 -0.010 0.029 25862 6101 ' '
2 0.853 0.101 0.376 6 0 ' '
3 0.147 0.101 0.876 6 0 ' '
4 0.899 0.147 0.124 6 0 ' '
5 0.101 0.147 0.624 6 0 ' '
6 0.399 0.353 0.124 6 0 ' '
7 0.601 0.353 0.624 6 0 ' '
8 0.353 0.399 0.376 6 0 ' '
9 0.647 0.399 0.876 6 0 ' '
10 0.647 0.601 0.376 6 0 ' '
11 0.353 0.601 0.876 6 0 ' '
12 0.601 0.647 0.124 6 0 ' '
13 0.399 0.647 0.624 6 0 ' '
14 0.101 0.853 0.124 6 0 ' '
15 0.899 0.853 0.624 6 0 ' '
16 0.147 0.899 0.376 6 0 ' '
17 0.853 0.899 0.876 6 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.14(3)
2 0.86(3)

# start Validation Reply Form
_vrf_THETM01_ed086b_pl_sq        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This problem is due to limited crystal quality.
;
_vrf_PLAT201_ed086b_pl_sq        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 2 Report
RESPONSE: The respective atoms did not refoine anisotropically without 
causing errors, owing to limited crystal quality.
;
_vrf_PLAT315_ed086b_pl_sq        
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C15 Check
RESPONSE: The substituents of the imidazolium residue can neither be located 
nor unambiguously assigned; the corresponding C atom is part of a butyl 
or a methyl group.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cdx108q
_database_code_depnum_ccdc_archive 'CCDC 1902971'
loop_
_audit_author_name
_audit_author_address
'Bertram Peters'
;Philipps-Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2018-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H6 Hg6 Te12, 6(C10 H19 N2)'
_chemical_formula_sum            'C62 H120 Hg6 N12 Te12'
_chemical_formula_weight         3768.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0647(14)
_cell_length_b                   11.591(2)
_cell_length_c                   21.309(3)
_cell_angle_alpha                75.961(5)
_cell_angle_beta                 83.155(4)
_cell_angle_gamma                83.555(5)
_cell_volume                     2385.5(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.253
_exptl_absorpt_correction_T_max  0.0249
_exptl_absorpt_correction_T_min  0.0050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1505 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.2008.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52343
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8587
_reflns_number_total             10898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.137
_refine_diff_density_min         -2.333
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10898
_refine_ls_number_restraints     1416
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.048
_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)+(0.0321P)²+87.8679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Hg1-Te3B \\sim Hg1-Te3A
 with sigma of 0.01
 Hg3-Te3B \\sim Hg3-Te3A
 with sigma of 0.02
 Te1A-C1A \\sim Te1B-C1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1_1 \\sim N2_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim
C7_1 \\sim C10_1 \\sim C9_1 \\sim C11_1 \\sim C8_1: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
N1_2 \\sim N2_2 \\sim C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim
C7_2 \\sim C10_2 \\sim C9_2 \\sim C11_2 \\sim C8_2: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
N1_3 \\sim N2_3 \\sim C2_3 \\sim C3_3 \\sim C4_3 \\sim C5_3 \\sim C6_3 \\sim
C7_3 \\sim C10_3 \\sim C9_3 \\sim C11_3 \\sim C8_3: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
N1_4 \\sim N2_4 \\sim C2_4 \\sim C3_4 \\sim C4_4 \\sim C5_4 \\sim C6_4 \\sim
C7_4 \\sim C10_4 \\sim C9_4 \\sim C11_4 \\sim C8_4: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
N1_5 \\sim N2_5 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim C5_5 \\sim C6_5 \\sim
C7_5 \\sim C10_5 \\sim C9_5 \\sim C11_5 \\sim C8_5: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
N1_6 \\sim N2_6 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim C5_6 \\sim C6_6 \\sim
C7_6 \\sim C10_6 \\sim C9_6 \\sim C11_6 \\sim C8_6: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(N1_1) \\sim Ueq, Uanis(N2_1) \\sim Ueq, Uanis(C2_1) \\sim Ueq,
Uanis(C3_1) \\sim Ueq, Uanis(C4_1) \\sim Ueq, Uanis(C5_1) \\sim Ueq,
Uanis(C6_1) \\sim Ueq, Uanis(C7_1) \\sim Ueq, Uanis(C10_1) \\sim Ueq,
Uanis(C9_1) \\sim Ueq, Uanis(C11_1) \\sim Ueq, Uanis(C8_1) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N1_2) \\sim Ueq, Uanis(N2_2) \\sim Ueq, Uanis(C2_2) \\sim Ueq,
Uanis(C3_2) \\sim Ueq, Uanis(C4_2) \\sim Ueq, Uanis(C5_2) \\sim Ueq,
Uanis(C6_2) \\sim Ueq, Uanis(C7_2) \\sim Ueq, Uanis(C10_2) \\sim Ueq,
Uanis(C9_2) \\sim Ueq, Uanis(C11_2) \\sim Ueq, Uanis(C8_2) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N1_3) \\sim Ueq, Uanis(N2_3) \\sim Ueq, Uanis(C2_3) \\sim Ueq,
Uanis(C3_3) \\sim Ueq, Uanis(C4_3) \\sim Ueq, Uanis(C5_3) \\sim Ueq,
Uanis(C6_3) \\sim Ueq, Uanis(C7_3) \\sim Ueq, Uanis(C10_3) \\sim Ueq,
Uanis(C9_3) \\sim Ueq, Uanis(C11_3) \\sim Ueq, Uanis(C8_3) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N1_4) \\sim Ueq, Uanis(N2_4) \\sim Ueq, Uanis(C2_4) \\sim Ueq,
Uanis(C3_4) \\sim Ueq, Uanis(C4_4) \\sim Ueq, Uanis(C5_4) \\sim Ueq,
Uanis(C6_4) \\sim Ueq, Uanis(C7_4) \\sim Ueq, Uanis(C10_4) \\sim Ueq,
Uanis(C9_4) \\sim Ueq, Uanis(C11_4) \\sim Ueq, Uanis(C8_4) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C9_5) = Uanis(C10_5)
Uanis(N1_6) = Uanis(C10_6)
Uanis(N2_6) = Uanis(C9_6)
Uanis(C1A) = Uanis(Te1A)
Uanis(Te1B) = Uanis(C1B)
Uanis(C8_6) = Uanis(N1_6)
Uanis(C2_3) = Uanis(C3_3) = Uanis(C4_6)
Uanis(N2_3) = Uanis(C9_3)
Uanis(C9_3) = Uanis(N2_3)
4. Rigid body (RIGU) restrains
 N1_1, N2_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C10_1, C9_1, C11_1, C8_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_2, N2_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C10_2, C9_2, C11_2, C8_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_3, N2_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C10_3, C9_3, C11_3, C8_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_4, N2_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C10_4, C9_4, C11_4, C8_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_5, N2_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C10_5, C9_5, C11_5, C8_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_6, N2_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C10_6, C9_6, C11_6, C8_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N1_3, N2_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C10_3}
{N1_5, N2_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C10_5}
{N1_6, N2_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C10_6}
{N1_4, N2_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C10_4}
{N1_2, N2_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C10_2}
as
{N1_1, N2_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C10_1} sigma for 1-2: 0.02
1-3: 0.04
6. Others
 Sof(N1)=Sof(N2)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C8)=Sof(H8)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C8)=Sof(H8)=FVAR(1)
 Sof(N1)=Sof(N2)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C8)=Sof(H8)=1-FVAR(2)
 Sof(N1)=Sof(N2)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C8)=Sof(H8)=FVAR(2)
 Sof(N1)=Sof(N2)=Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C8)=Sof(H8)=1-FVAR(3)
 Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(H2D)=Sof(H2E)=Sof(H2F)=0.5*(1-FVAR(4))
 Sof(N1)=Sof(N2)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C8)=Sof(H8)=FVAR(3)
 Sof(Te3B)=Sof(Te1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(4)
 Sof(Te1A)=Sof(Te3A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B), C7(H7A,H7B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
7.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C10(H10), C9(H9), C8(H8), C10(H10), C9(H9), C8(H8),
 C10(H10), C9(H9), C8(H8), C10(H10), C9(H9), C8(H8), C10(H10), C9(H9), C8(H8)
7.c Disordered Me refined with riding coordinates:
 C2(H2A,H2B,H2C,H2D,H2E,H2F)
7.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C2(H2A,H2B,H2C), C11(H11A,H11B,
 H11C), C11(H11A,H11B,H11C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C2(H2A,H2B,
 H2C), C11(H11A,H11B,H11C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C2(H2A,H2B,
 H2C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.73157(6) 0.16380(5) 0.70470(3) 0.03902(15) Uani 1 1 d D . . . .
Hg2 Hg 0.37062(6) 0.72699(5) 0.48527(3) 0.03485(14) Uani 1 1 d . . . . .
Hg3 Hg 0.53585(6) 0.49452(5) 0.62834(3) 0.03765(15) Uani 1 1 d D . . . .
Te1A Te 0.8387(4) -0.0148(9) 0.8050(4) 0.0466(17) Uani 0.59(2) 1 d D . P A 1
Te2 Te 0.76090(10) 0.08425(8) 0.59543(5) 0.0374(2) Uani 1 1 d . . . . .
Te3A Te 0.6413(11) 0.3655(4) 0.7395(3) 0.0443(13) Uani 0.59(2) 1 d D . P A 1
Te4 Te 0.40733(10) 0.71867(8) 0.61177(5) 0.0351(2) Uani 1 1 d . . . . .
Te5 Te 0.37032(9) 0.34462(8) 0.58121(5) 0.0327(2) Uani 1 1 d . . . . .
Te6 Te 0.74303(9) 0.49391(8) 0.51832(5) 0.0344(2) Uani 1 1 d . . . . .
C1A C 0.807(3) 0.085(3) 0.8805(12) 0.0466(17) Uani 0.59(2) 1 d D . P A 1
H1AA H 0.8644 0.1518 0.8687 0.070 Uiso 0.59(2) 1 calc GR . P A 1
H1AB H 0.8308 0.0324 0.9218 0.070 Uiso 0.59(2) 1 calc GR . P A 1
H1AC H 0.7129 0.1160 0.8849 0.070 Uiso 0.59(2) 1 calc GR . P A 1
Te3B Te 0.5977(11) 0.3535(6) 0.7450(4) 0.0401(13) Uani 0.41(2) 1 d D . P A 2
Te1B Te 0.8321(6) 0.0218(9) 0.8162(3) 0.0447(11) Uani 0.41(2) 1 d D . P A 2
C1B C 0.766(5) 0.145(4) 0.8791(17) 0.0447(11) Uani 0.41(2) 1 d D . P A 2
H1BA H 0.7025 0.2086 0.8576 0.067 Uiso 0.41(2) 1 calc GR . P A 2
H1BB H 0.8442 0.1809 0.8876 0.067 Uiso 0.41(2) 1 calc GR . P A 2
H1BC H 0.7226 0.1019 0.9203 0.067 Uiso 0.41(2) 1 calc GR . P A 2
N1_1 N 0.780(2) 0.771(2) 0.6936(11) 0.036(5) Uani 0.526(18) 1 d D U P B 1
N2_1 N 0.920(2) 0.746(2) 0.6124(12) 0.034(4) Uani 0.526(18) 1 d D U P B 1
C2_1 C 0.840(6) 0.527(5) 0.961(3) 0.13(2) Uani 0.526(18) 1 d D U P B 1
H2A_1 H 0.8516 0.4793 1.0046 0.201 Uiso 0.526(18) 1 calc GR . P B 1
H2B_1 H 0.7926 0.6045 0.9627 0.201 Uiso 0.526(18) 1 calc GR . P B 1
H2C_1 H 0.9277 0.5382 0.9359 0.201 Uiso 0.526(18) 1 calc GR . P B 1
C3_1 C 0.760(5) 0.464(4) 0.928(2) 0.101(12) Uani 0.526(18) 1 d D U P B 1
H3A_1 H 0.7108 0.4057 0.9620 0.121 Uiso 0.526(18) 1 calc R . P B 1
H3B_1 H 0.8237 0.4174 0.9022 0.121 Uiso 0.526(18) 1 calc R . P B 1
C4_1 C 0.660(4) 0.538(5) 0.883(2) 0.084(12) Uani 0.526(18) 1 d D U P B 1
H4A_1 H 0.6095 0.4833 0.8679 0.101 Uiso 0.526(18) 1 calc R . P B 1
H4B_1 H 0.5941 0.5830 0.9091 0.101 Uiso 0.526(18) 1 calc R . P B 1
C5_1 C 0.718(3) 0.626(3) 0.8249(14) 0.050(7) Uani 0.526(18) 1 d D U P B 1
H5A_1 H 0.7899 0.5834 0.8008 0.059 Uiso 0.526(18) 1 calc R . P B 1
H5B_1 H 0.7590 0.6874 0.8395 0.059 Uiso 0.526(18) 1 calc R . P B 1
C6_1 C 0.611(2) 0.686(2) 0.7801(12) 0.041(6) Uani 0.526(18) 1 d D U P B 1
H6A_1 H 0.5877 0.6272 0.7570 0.050 Uiso 0.526(18) 1 calc R . P B 1
H6B_1 H 0.5295 0.7080 0.8068 0.050 Uiso 0.526(18) 1 calc R . P B 1
C7_1 C 0.652(2) 0.793(2) 0.7313(12) 0.038(5) Uani 0.526(18) 1 d D U P B 1
H7A_1 H 0.5816 0.8222 0.7013 0.046 Uiso 0.526(18) 1 calc R . P B 1
H7B_1 H 0.6609 0.8573 0.7538 0.046 Uiso 0.526(18) 1 calc R . P B 1
C10_1 C 0.907(2) 0.789(3) 0.7073(14) 0.040(5) Uani 0.526(18) 1 d D U P B 1
H10_1 H 0.9276 0.8095 0.7454 0.048 Uiso 0.526(18) 1 calc R . P B 1
C9_1 C 0.996(3) 0.773(3) 0.6551(18) 0.038(5) Uani 0.526(18) 1 d . U P B 1
H9_1 H 1.0897 0.7796 0.6499 0.046 Uiso 0.526(18) 1 calc R . P B 1
C11_1 C 0.977(4) 0.727(3) 0.5467(18) 0.047(7) Uani 0.526(18) 1 d . U P B 1
H11A_1 H 0.9998 0.8039 0.5183 0.070 Uiso 0.526(18) 1 calc GR . P B 1
H11B_1 H 0.9101 0.6944 0.5277 0.070 Uiso 0.526(18) 1 calc GR . P B 1
H11C_1 H 1.0578 0.6716 0.5513 0.070 Uiso 0.526(18) 1 calc GR . P B 1
C8_1 C 0.797(4) 0.747(3) 0.6337(18) 0.037(6) Uani 0.526(18) 1 d . U P B 1
H8_1 H 0.7262 0.7336 0.6110 0.044 Uiso 0.526(18) 1 calc R . P B 1
N1_3 N 1.176(5) 0.438(3) 0.7625(18) 0.041(7) Uani 0.42(2) 1 d D U P C 3
N2_3 N 1.062(4) 0.383(3) 0.6981(18) 0.035(6) Uani 0.42(2) 1 d D U P C 3
C2_3 C 0.998(8) 0.715(6) 1.001(2) 0.111(8) Uani 0.42(2) 1 d D U P C 3
H2A_3 H 0.9378 0.6629 1.0321 0.133 Uiso 0.208(10) 1 calc R . P C 3
H2B_3 H 1.0776 0.7216 1.0223 0.133 Uiso 0.208(10) 1 calc R . P C 3
H2C_3 H 0.9509 0.7949 0.9879 0.133 Uiso 0.208(10) 1 calc R . P C 3
H2D_3 H 1.0397 0.7900 0.9961 0.133 Uiso 0.208(10) 1 calc R . P C 3
H2E_3 H 0.8999 0.7313 1.0059 0.133 Uiso 0.208(10) 1 calc R . P C 3
H2F_3 H 1.0266 0.6581 1.0403 0.133 Uiso 0.208(10) 1 calc R . P C 3
C3_3 C 1.039(6) 0.665(5) 0.944(3) 0.111(8) Uani 0.42(2) 1 d D U P C 3
H3A_3 H 0.9577 0.6574 0.9238 0.133 Uiso 0.42(2) 1 calc R . P C 3
H3B_3 H 1.0842 0.5843 0.9581 0.133 Uiso 0.42(2) 1 calc R . P C 3
C4_3 C 1.133(6) 0.739(4) 0.892(3) 0.084(9) Uani 0.42(2) 1 d D U P C 3
H4A_3 H 1.0781 0.7963 0.8607 0.100 Uiso 0.42(2) 1 calc R . P C 3
H4B_3 H 1.1823 0.7863 0.9130 0.100 Uiso 0.42(2) 1 calc R . P C 3
C5_3 C 1.236(4) 0.671(3) 0.854(2) 0.068(8) Uani 0.42(2) 1 d D U P C 3
H5A_3 H 1.3020 0.6224 0.8823 0.081 Uiso 0.42(2) 1 calc R . P C 3
H5B_3 H 1.2838 0.7266 0.8179 0.081 Uiso 0.42(2) 1 calc R . P C 3
C6_3 C 1.161(4) 0.589(3) 0.826(2) 0.058(8) Uani 0.42(2) 1 d D U P C 3
H6A_3 H 1.1118 0.5353 0.8625 0.070 Uiso 0.42(2) 1 calc R . P C 3
H6B_3 H 1.0936 0.6390 0.7984 0.070 Uiso 0.42(2) 1 calc R . P C 3
C7_3 C 1.251(4) 0.517(4) 0.787(3) 0.050(8) Uani 0.42(2) 1 d D U P C 3
H7A_3 H 1.2987 0.5708 0.7504 0.060 Uiso 0.42(2) 1 calc R . P C 3
H7B_3 H 1.3190 0.4680 0.8148 0.060 Uiso 0.42(2) 1 calc R . P C 3
C10_3 C 1.103(4) 0.348(3) 0.8001(18) 0.035(7) Uani 0.42(2) 1 d D U P C 3
H10_3 H 1.0995 0.3157 0.8457 0.042 Uiso 0.42(2) 1 calc R . P C 3
C9_3 C 1.038(4) 0.316(3) 0.756(2) 0.035(6) Uani 0.42(2) 1 d . U P C 3
H9_3 H 0.9814 0.2528 0.7662 0.042 Uiso 0.42(2) 1 calc R . P C 3
C11_3 C 1.001(6) 0.383(4) 0.639(3) 0.037(9) Uani 0.42(2) 1 d . U P C 3
H11A_3 H 1.0154 0.3028 0.6303 0.056 Uiso 0.42(2) 1 calc GR . P C 3
H11B_3 H 1.0428 0.4400 0.6021 0.056 Uiso 0.42(2) 1 calc GR . P C 3
H11C_3 H 0.9044 0.4058 0.6444 0.056 Uiso 0.42(2) 1 calc GR . P C 3
C8_3 C 1.150(6) 0.464(4) 0.701(3) 0.031(7) Uani 0.42(2) 1 d . U P C 3
H8_3 H 1.1846 0.5249 0.6660 0.037 Uiso 0.42(2) 1 calc R . P C 3
N1_5 N 1.317(5) 1.022(9) 0.705(2) 0.048(10) Uani 0.283(19) 1 d D U P D 5
N2_5 N 1.314(6) 1.030(7) 0.603(2) 0.042(10) Uani 0.283(19) 1 d D U P D 5
C2_5 C 1.222(7) 1.203(5) 0.961(4) 0.09(2) Uani 0.283(19) 1 d D U P D 5
H2A_5 H 1.1259 1.2201 0.9723 0.128 Uiso 0.283(19) 1 calc GR . P D 5
H2B_5 H 1.2571 1.2714 0.9292 0.128 Uiso 0.283(19) 1 calc GR . P D 5
H2C_5 H 1.2699 1.1856 0.9998 0.128 Uiso 0.283(19) 1 calc GR . P D 5
C3_5 C 1.242(5) 1.097(5) 0.932(3) 0.068(14) Uani 0.283(19) 1 d D U P D 5
H3A_5 H 1.1830 1.1114 0.8960 0.082 Uiso 0.283(19) 1 calc R . P D 5
H3B_5 H 1.2114 1.0272 0.9652 0.082 Uiso 0.283(19) 1 calc R . P D 5
C4_5 C 1.384(5) 1.065(5) 0.905(3) 0.075(13) Uani 0.283(19) 1 d D U P D 5
H4A_5 H 1.4125 1.1339 0.8703 0.090 Uiso 0.283(19) 1 calc R . P D 5
H4B_5 H 1.4433 1.0555 0.9403 0.090 Uiso 0.283(19) 1 calc R . P D 5
C5_5 C 1.411(6) 0.956(5) 0.878(2) 0.078(13) Uani 0.283(19) 1 d D U P D 5
H5A_5 H 1.3915 0.8845 0.9133 0.094 Uiso 0.283(19) 1 calc R . P D 5
H5B_5 H 1.5068 0.9465 0.8620 0.094 Uiso 0.283(19) 1 calc R . P D 5
C6_5 C 1.325(6) 0.961(6) 0.823(2) 0.066(12) Uani 0.283(19) 1 d D U P D 5
H6A_5 H 1.3339 0.8820 0.8130 0.079 Uiso 0.283(19) 1 calc R . P D 5
H6B_5 H 1.2302 0.9791 0.8385 0.079 Uiso 0.283(19) 1 calc R . P D 5
C7_5 C 1.360(7) 1.052(5) 0.763(2) 0.053(10) Uani 0.283(19) 1 d D U P D 5
H7A_5 H 1.3168 1.1307 0.7669 0.064 Uiso 0.283(19) 1 calc R . P D 5
H7B_5 H 1.4587 1.0567 0.7569 0.064 Uiso 0.283(19) 1 calc R . P D 5
C10_5 C 1.185(5) 1.019(7) 0.695(3) 0.039(8) Uani 0.283(19) 1 d D U P D 5
H10_5 H 1.1092 1.0125 0.7261 0.047 Uiso 0.283(19) 1 calc R . P D 5
C9_5 C 1.185(8) 1.028(6) 0.629(4) 0.039(8) Uani 0.283(19) 1 d . U P D 5
H9_5 H 1.1087 1.0320 0.6062 0.047 Uiso 0.283(19) 1 calc R . P D 5
C11_5 C 1.352(7) 1.040(6) 0.540(3) 0.036(10) Uani 0.283(19) 1 d . U P D 5
H11A_5 H 1.3079 0.9834 0.5242 0.053 Uiso 0.283(19) 1 calc GR . P D 5
H11B_5 H 1.4500 1.0225 0.5342 0.053 Uiso 0.283(19) 1 calc GR . P D 5
H11C_5 H 1.3278 1.1215 0.5160 0.053 Uiso 0.283(19) 1 calc GR . P D 5
C8_5 C 1.386(11) 1.049(10) 0.654(5) 0.045(11) Uani 0.283(19) 1 d . U P D 5
H8_5 H 1.4733 1.0766 0.6479 0.053 Uiso 0.283(19) 1 calc R . P D 5
N1_6 N 1.177(3) 0.461(3) 0.7657(13) 0.040(4) Uani 0.58(2) 1 d D U P C 6
N2_6 N 1.048(3) 0.419(2) 0.7019(12) 0.034(4) Uani 0.58(2) 1 d D U P C 6
C2_6 C 1.113(6) 0.893(4) 0.955(2) 0.112(14) Uani 0.58(2) 1 d D U P C 6
H2A_6 H 1.1293 0.8375 0.9966 0.168 Uiso 0.58(2) 1 calc GR . P C 6
H2B_6 H 1.0161 0.9140 0.9533 0.168 Uiso 0.58(2) 1 calc GR . P C 6
H2C_6 H 1.1587 0.9649 0.9503 0.168 Uiso 0.58(2) 1 calc GR . P C 6
C3_6 C 1.165(6) 0.835(4) 0.901(2) 0.125(12) Uani 0.58(2) 1 d D U P C 6
H3A_6 H 1.2631 0.8178 0.9031 0.150 Uiso 0.58(2) 1 calc R . P C 6
H3B_6 H 1.1506 0.8938 0.8601 0.150 Uiso 0.58(2) 1 calc R . P C 6
C4_6 C 1.110(6) 0.720(4) 0.897(2) 0.111(8) Uani 0.58(2) 1 d D U P C 6
H4A_6 H 1.1413 0.6563 0.9338 0.133 Uiso 0.58(2) 1 calc R . P C 6
H4B_6 H 1.0107 0.7313 0.9053 0.133 Uiso 0.58(2) 1 calc R . P C 6
C5_6 C 1.141(5) 0.673(3) 0.8365(18) 0.103(10) Uani 0.58(2) 1 d D U P C 6
H5A_6 H 1.1838 0.7341 0.8015 0.123 Uiso 0.58(2) 1 calc R . P C 6
H5B_6 H 1.0560 0.6575 0.8220 0.123 Uiso 0.58(2) 1 calc R . P C 6
C6_6 C 1.233(4) 0.559(3) 0.8482(15) 0.079(8) Uani 0.58(2) 1 d D U P C 6
H6A_6 H 1.3123 0.5726 0.8683 0.094 Uiso 0.58(2) 1 calc R . P C 6
H6B_6 H 1.1855 0.4960 0.8799 0.094 Uiso 0.58(2) 1 calc R . P C 6
C7_6 C 1.282(3) 0.514(4) 0.7897(18) 0.059(7) Uani 0.58(2) 1 d D U P C 6
H7A_6 H 1.3581 0.4529 0.7998 0.071 Uiso 0.58(2) 1 calc R . P C 6
H7B_6 H 1.3151 0.5805 0.7549 0.071 Uiso 0.58(2) 1 calc R . P C 6
C10_6 C 1.090(3) 0.383(3) 0.8047(14) 0.040(4) Uani 0.58(2) 1 d D U P C 6
H10_6 H 1.0872 0.3554 0.8506 0.049 Uiso 0.58(2) 1 calc R . P C 6
C9_6 C 1.011(3) 0.352(2) 0.7654(14) 0.034(4) Uani 0.58(2) 1 d . U P C 6
H9_6 H 0.9443 0.2969 0.7778 0.040 Uiso 0.58(2) 1 calc R . P C 6
C11_6 C 0.990(5) 0.420(4) 0.6450(19) 0.049(10) Uani 0.58(2) 1 d . U P C 6
H11A_6 H 0.9883 0.3377 0.6410 0.073 Uiso 0.58(2) 1 calc GR . P C 6
H11B_6 H 1.0443 0.4642 0.6073 0.073 Uiso 0.58(2) 1 calc GR . P C 6
H11C_6 H 0.8987 0.4585 0.6468 0.073 Uiso 0.58(2) 1 calc GR . P C 6
C8_6 C 1.144(5) 0.484(4) 0.708(2) 0.040(4) Uani 0.58(2) 1 d . U P C 6
H8_6 H 1.1835 0.5413 0.6733 0.049 Uiso 0.58(2) 1 calc R . P C 6
N1_4 N 0.813(2) 0.751(3) 0.6707(12) 0.043(5) Uani 0.474(18) 1 d D U P B 4
N2_4 N 0.918(3) 0.758(2) 0.5755(14) 0.039(5) Uani 0.474(18) 1 d D U P B 4
C2_4 C 0.598(5) 0.353(4) 0.990(2) 0.092(15) Uani 0.474(18) 1 d D U P B 4
H2A_4 H 0.6400 0.2846 0.9735 0.137 Uiso 0.474(18) 1 calc GR . P B 4
H2B_4 H 0.5185 0.3296 1.0199 0.137 Uiso 0.474(18) 1 calc GR . P B 4
H2C_4 H 0.6617 0.3815 1.0127 0.137 Uiso 0.474(18) 1 calc GR . P B 4
C3_4 C 0.556(3) 0.450(3) 0.9346(17) 0.063(9) Uani 0.474(18) 1 d D U P B 4
H3A_4 H 0.4981 0.5123 0.9522 0.075 Uiso 0.474(18) 1 calc R . P B 4
H3B_4 H 0.5012 0.4174 0.9087 0.075 Uiso 0.474(18) 1 calc R . P B 4
C4_4 C 0.671(4) 0.510(3) 0.8896(14) 0.048(7) Uani 0.474(18) 1 d D U P B 4
H4A_4 H 0.7249 0.5430 0.9158 0.058 Uiso 0.474(18) 1 calc R . P B 4
H4B_4 H 0.7295 0.4472 0.8729 0.058 Uiso 0.474(18) 1 calc R . P B 4
C5_4 C 0.632(3) 0.608(3) 0.8325(13) 0.046(7) Uani 0.474(18) 1 d D U P B 4
H5A_4 H 0.5941 0.6790 0.8482 0.055 Uiso 0.474(18) 1 calc R . P B 4
H5B_4 H 0.5618 0.5815 0.8118 0.055 Uiso 0.474(18) 1 calc R . P B 4
C6_4 C 0.750(3) 0.641(3) 0.7821(13) 0.048(7) Uani 0.474(18) 1 d D U P B 4
H6A_4 H 0.8193 0.6700 0.8023 0.057 Uiso 0.474(18) 1 calc R . P B 4
H6B_4 H 0.7902 0.5692 0.7672 0.057 Uiso 0.474(18) 1 calc R . P B 4
C7_4 C 0.709(3) 0.735(3) 0.7251(12) 0.047(6) Uani 0.474(18) 1 d D U P B 4
H7A_4 H 0.6266 0.7137 0.7106 0.057 Uiso 0.474(18) 1 calc R . P B 4
H7B_4 H 0.6860 0.8118 0.7383 0.057 Uiso 0.474(18) 1 calc R . P B 4
C10_4 C 0.943(3) 0.777(3) 0.6744(17) 0.042(6) Uani 0.474(18) 1 d D U P B 4
H10_4 H 0.9776 0.7937 0.7104 0.051 Uiso 0.474(18) 1 calc R . P B 4
C9_4 C 1.012(4) 0.772(3) 0.614(2) 0.042(6) Uani 0.474(18) 1 d . U P B 4
H9_4 H 1.1054 0.7780 0.6021 0.050 Uiso 0.474(18) 1 calc R . P B 4
C11_4 C 0.944(4) 0.749(3) 0.508(2) 0.043(7) Uani 0.474(18) 1 d . U P B 4
H11A_4 H 0.8985 0.8185 0.4798 0.065 Uiso 0.474(18) 1 calc GR . P B 4
H11B_4 H 0.9115 0.6759 0.5028 0.065 Uiso 0.474(18) 1 calc GR . P B 4
H11C_4 H 1.0414 0.7480 0.4951 0.065 Uiso 0.474(18) 1 calc GR . P B 4
C8_4 C 0.801(4) 0.743(4) 0.610(2) 0.045(7) Uani 0.474(18) 1 d . U P B 4
H8_4 H 0.7212 0.7285 0.5943 0.054 Uiso 0.474(18) 1 calc R . P B 4
N1_2 N 1.321(2) 0.037(4) 0.7069(10) 0.050(6) Uani 0.717(19) 1 d D U P D 2
N2_2 N 1.277(2) 0.041(2) 0.6098(10) 0.040(4) Uani 0.717(19) 1 d D U P D 2
C2_2 C 1.382(7) 0.258(4) 1.002(2) 0.16(2) Uani 0.717(19) 1 d D U P D 2
H2A_2 H 1.4307 0.3283 0.9822 0.245 Uiso 0.717(19) 1 calc GR . P D 2
H2B_2 H 1.4018 0.2290 1.0478 0.245 Uiso 0.717(19) 1 calc GR . P D 2
H2C_2 H 1.2853 0.2791 1.0008 0.245 Uiso 0.717(19) 1 calc GR . P D 2
C3_2 C 1.425(5) 0.163(3) 0.9669(16) 0.124(13) Uani 0.717(19) 1 d D U P D 2
H3A_2 H 1.3977 0.0860 0.9947 0.149 Uiso 0.717(19) 1 calc R . P D 2
H3B_2 H 1.5245 0.1558 0.9600 0.149 Uiso 0.717(19) 1 calc R . P D 2
C4_2 C 1.371(4) 0.181(3) 0.9016(13) 0.093(9) Uani 0.717(19) 1 d D U P D 2
H4A_2 H 1.2716 0.1799 0.9088 0.111 Uiso 0.717(19) 1 calc R . P D 2
H4B_2 H 1.3908 0.2605 0.8751 0.111 Uiso 0.717(19) 1 calc R . P D 2
C5_2 C 1.425(4) 0.089(3) 0.8631(13) 0.078(8) Uani 0.717(19) 1 d D U P D 2
H5A_2 H 1.4150 0.0074 0.8907 0.094 Uiso 0.717(19) 1 calc R . P D 2
H5B_2 H 1.5215 0.0965 0.8495 0.094 Uiso 0.717(19) 1 calc R . P D 2
C6_2 C 1.349(3) 0.106(2) 0.8036(11) 0.066(7) Uani 0.717(19) 1 d D U P D 2
H6A_2 H 1.2518 0.1024 0.8175 0.079 Uiso 0.717(19) 1 calc R . P D 2
H6B_2 H 1.3616 0.1868 0.7756 0.079 Uiso 0.717(19) 1 calc R . P D 2
C7_2 C 1.395(3) 0.015(2) 0.7652(11) 0.057(6) Uani 0.717(19) 1 d D U P D 2
H7A_2 H 1.4920 0.0178 0.7519 0.069 Uiso 0.717(19) 1 calc R . P D 2
H7B_2 H 1.3795 -0.0653 0.7926 0.069 Uiso 0.717(19) 1 calc R . P D 2
C10_2 C 1.184(2) 0.040(3) 0.7079(13) 0.045(5) Uani 0.717(19) 1 d D U P D 2
H10_2 H 1.1203 0.0387 0.7448 0.055 Uiso 0.717(19) 1 calc R . P D 2
C9_2 C 1.156(3) 0.047(3) 0.6472(15) 0.047(5) Uani 0.717(19) 1 d . U P D 2
H9_2 H 1.0687 0.0542 0.6326 0.056 Uiso 0.717(19) 1 calc R . P D 2
C11_2 C 1.296(3) 0.053(3) 0.5376(14) 0.048(6) Uani 0.717(19) 1 d . U P D 2
H11A_2 H 1.2161 0.0302 0.5231 0.073 Uiso 0.717(19) 1 calc GR . P D 2
H11B_2 H 1.3744 -0.0003 0.5270 0.073 Uiso 0.717(19) 1 calc GR . P D 2
H11C_2 H 1.3113 0.1353 0.5157 0.073 Uiso 0.717(19) 1 calc GR . P D 2
C8_2 C 1.377(4) 0.031(3) 0.6463(19) 0.040(5) Uani 0.717(19) 1 d . U P D 2
H8_2 H 1.4705 0.0216 0.6328 0.049 Uiso 0.717(19) 1 calc R . P D 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
Hg1 Te1A 2.814(3) . ?
Hg1 Te2 2.6788(12) . ?
Hg1 Te3A 2.654(4) . ?
Hg1 Te3B 2.713(6) . ?
Hg1 Te1B 2.771(6) . ?
Hg2 Te2 2.7501(11) 2_666 ?
Hg2 Te4 2.7415(12) . ?
Hg2 Te5 2.9492(12) 2_666 ?
Hg2 Te6 2.9398(11) 2_666 ?
Hg3 Te3A 2.738(6) . ?
Hg3 Te4 2.7308(11) . ?
Hg3 Te5 2.9492(11) . ?
Hg3 Te6 2.9469(12) . ?
Hg3 Te3B 2.721(8) . ?
Te1A C1A 2.17(3) . ?
Te2 Hg2 2.7501(11) 2_666 ?
Te5 Hg2 2.9492(12) 2_666 ?
Te5 Te6 2.7338(14) 2_666 ?
Te6 Hg2 2.9398(11) 2_666 ?
Te6 Te5 2.7338(14) 2_666 ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
Te1B C1B 2.19(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
N1_1 C7_1 1.47(2) . ?
N1_1 C10_1 1.388(18) . ?
N1_1 C8_1 1.36(4) . ?
N2_1 C9_1 1.37(4) . ?
N2_1 C11_1 1.50(4) . ?
N2_1 C8_1 1.27(4) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C2_1 C3_1 1.47(3) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.52(3) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C4_1 C5_1 1.51(3) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C5_1 C6_1 1.52(2) . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C6_1 C7_1 1.48(2) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C10_1 H10_1 0.9500 . ?
C10_1 C9_1 1.38(4) . ?
C9_1 H9_1 0.9500 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C8_1 H8_1 0.9500 . ?
N1_3 C7_3 1.47(2) . ?
N1_3 C10_3 1.381(19) . ?
N1_3 C8_3 1.33(6) . ?
N2_3 C9_3 1.30(5) . ?
N2_3 C11_3 1.47(5) . ?
N2_3 C8_3 1.38(5) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C2_3 H2D_3 0.9800 . ?
C2_3 H2E_3 0.9800 . ?
C2_3 H2F_3 0.9800 . ?
C2_3 C3_3 1.48(3) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C3_3 C4_3 1.52(3) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C4_3 C5_3 1.51(3) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C5_3 C6_3 1.53(2) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C6_3 C7_3 1.48(2) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C10_3 H10_3 0.9500 . ?
C10_3 C9_3 1.34(5) . ?
C9_3 H9_3 0.9500 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C8_3 H8_3 0.9500 . ?
N1_5 C7_5 1.47(2) . ?
N1_5 C10_5 1.39(2) . ?
N1_5 C8_5 1.22(13) . ?
N2_5 C9_5 1.35(9) . ?
N2_5 C11_5 1.33(7) . ?
N2_5 C8_5 1.44(10) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C2_5 C3_5 1.48(3) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C3_5 C4_5 1.52(3) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C4_5 C5_5 1.50(3) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
C5_5 C6_5 1.52(2) . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6B_5 0.9900 . ?
C6_5 C7_5 1.48(2) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7B_5 0.9900 . ?
C10_5 H10_5 0.9500 . ?
C10_5 C9_5 1.38(8) . ?
C9_5 H9_5 0.9500 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C8_5 H8_5 0.9500 . ?
N1_6 C7_6 1.477(19) . ?
N1_6 C10_6 1.382(18) . ?
N1_6 C8_6 1.27(4) . ?
N2_6 C9_6 1.42(4) . ?
N2_6 C11_6 1.40(4) . ?
N2_6 C8_6 1.33(4) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C2_6 C3_6 1.48(3) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C3_6 C4_6 1.52(3) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
C4_6 C5_6 1.51(3) . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5B_6 0.9900 . ?
C5_6 C6_6 1.52(2) . ?
C6_6 H6A_6 0.9900 . ?
C6_6 H6B_6 0.9900 . ?
C6_6 C7_6 1.48(2) . ?
C7_6 H7A_6 0.9900 . ?
C7_6 H7B_6 0.9900 . ?
C10_6 H10_6 0.9500 . ?
C10_6 C9_6 1.35(4) . ?
C9_6 H9_6 0.9500 . ?
C11_6 H11A_6 0.9800 . ?
C11_6 H11B_6 0.9800 . ?
C11_6 H11C_6 0.9800 . ?
C8_6 H8_6 0.9500 . ?
N1_4 C7_4 1.46(2) . ?
N1_4 C10_4 1.386(19) . ?
N1_4 C8_4 1.34(5) . ?
N2_4 C9_4 1.38(4) . ?
N2_4 C11_4 1.46(5) . ?
N2_4 C8_4 1.31(5) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C2_4 C3_4 1.48(3) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C3_4 C4_4 1.52(3) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C4_4 C5_4 1.50(2) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C5_4 C6_4 1.52(2) . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
C6_4 C7_4 1.49(2) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C10_4 H10_4 0.9500 . ?
C10_4 C9_4 1.40(5) . ?
C9_4 H9_4 0.9500 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C8_4 H8_4 0.9500 . ?
N1_2 C7_2 1.473(19) . ?
N1_2 C10_2 1.381(18) . ?
N1_2 C8_2 1.36(4) . ?
N2_2 C9_2 1.38(3) . ?
N2_2 C11_2 1.50(3) . ?
N2_2 C8_2 1.33(4) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C2_2 C3_2 1.48(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C3_2 C4_2 1.52(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C4_2 C5_2 1.51(2) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C5_2 C6_2 1.52(2) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C6_2 C7_2 1.49(2) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C10_2 H10_2 0.9500 . ?
C10_2 C9_2 1.34(4) . ?
C9_2 H9_2 0.9500 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C8_2 H8_2 0.9500 . ?

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
Te2 Hg1 Te1A 109.1(3) . . ?
Te2 Hg1 Te3B 136.14(17) . . ?
Te2 Hg1 Te1B 119.7(2) . . ?
Te3A Hg1 Te1A 114.0(3) . . ?
Te3A Hg1 Te2 136.85(12) . . ?
Te3B Hg1 Te1B 103.8(3) . . ?
Te2 Hg2 Te5 110.08(4) 2_666 2_666 ?
Te2 Hg2 Te6 108.63(4) 2_666 2_666 ?
Te4 Hg2 Te2 124.41(4) . 2_666 ?
Te4 Hg2 Te5 108.55(3) . 2_666 ?
Te4 Hg2 Te6 108.21(3) . 2_666 ?
Te6 Hg2 Te5 92.16(3) 2_666 2_666 ?
Te3A Hg3 Te5 109.60(18) . . ?
Te3A Hg3 Te6 108.4(2) . . ?
Te4 Hg3 Te3A 125.63(9) . . ?
Te4 Hg3 Te5 108.07(3) . . ?
Te4 Hg3 Te6 107.97(3) . . ?
Te6 Hg3 Te5 92.02(3) . . ?
Te3B Hg3 Te4 124.54(12) . . ?
Te3B Hg3 Te5 102.4(2) . . ?
Te3B Hg3 Te6 116.1(2) . . ?
C1A Te1A Hg1 97.8(7) . . ?
Hg1 Te2 Hg2 99.85(4) . 2_666 ?
Hg1 Te3A Hg3 100.79(16) . . ?
Hg3 Te4 Hg2 92.16(3) . . ?
Hg2 Te5 Hg3 82.97(3) 2_666 . ?
Te6 Te5 Hg2 101.10(4) 2_666 2_666 ?
Te6 Te5 Hg3 101.78(4) 2_666 . ?
Hg2 Te6 Hg3 83.18(3) 2_666 . ?
Te5 Te6 Hg2 101.89(4) 2_666 2_666 ?
Te5 Te6 Hg3 102.54(4) 2_666 . ?
Te1A C1A H1AA 109.5 . . ?
Te1A C1A H1AB 109.5 . . ?
Te1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Hg1 Te3B Hg3 99.7(2) . . ?
C1B Te1B Hg1 96.7(12) . . ?
Te1B C1B H1BA 109.5 . . ?
Te1B C1B H1BB 109.5 . . ?
Te1B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C10_1 N1_1 C7_1 126.1(19) . . ?
C8_1 N1_1 C7_1 127(2) . . ?
C8_1 N1_1 C10_1 106(2) . . ?
C9_1 N2_1 C11_1 123(3) . . ?
C8_1 N2_1 C9_1 111(3) . . ?
C8_1 N2_1 C11_1 126(3) . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C3_1 C2_1 H2A_1 109.5 . . ?
C3_1 C2_1 H2B_1 109.5 . . ?
C3_1 C2_1 H2C_1 109.5 . . ?
C2_1 C3_1 H3A_1 107.8 . . ?
C2_1 C3_1 H3B_1 107.8 . . ?
C2_1 C3_1 C4_1 118(3) . . ?
H3A_1 C3_1 H3B_1 107.2 . . ?
C4_1 C3_1 H3A_1 107.8 . . ?
C4_1 C3_1 H3B_1 107.8 . . ?
C3_1 C4_1 H4A_1 108.4 . . ?
C3_1 C4_1 H4B_1 108.4 . . ?
H4A_1 C4_1 H4B_1 107.4 . . ?
C5_1 C4_1 C3_1 116(3) . . ?
C5_1 C4_1 H4A_1 108.4 . . ?
C5_1 C4_1 H4B_1 108.4 . . ?
C4_1 C5_1 H5A_1 109.4 . . ?
C4_1 C5_1 H5B_1 109.4 . . ?
C4_1 C5_1 C6_1 111(2) . . ?
H5A_1 C5_1 H5B_1 108.0 . . ?
C6_1 C5_1 H5A_1 109.4 . . ?
C6_1 C5_1 H5B_1 109.4 . . ?
C5_1 C6_1 H6A_1 108.7 . . ?
C5_1 C6_1 H6B_1 108.7 . . ?
H6A_1 C6_1 H6B_1 107.6 . . ?
C7_1 C6_1 C5_1 114.1(18) . . ?
C7_1 C6_1 H6A_1 108.7 . . ?
C7_1 C6_1 H6B_1 108.7 . . ?
N1_1 C7_1 C6_1 112.3(18) . . ?
N1_1 C7_1 H7A_1 109.1 . . ?
N1_1 C7_1 H7B_1 109.1 . . ?
C6_1 C7_1 H7A_1 109.1 . . ?
C6_1 C7_1 H7B_1 109.1 . . ?
H7A_1 C7_1 H7B_1 107.9 . . ?
N1_1 C10_1 H10_1 126.5 . . ?
C9_1 C10_1 N1_1 107(2) . . ?
C9_1 C10_1 H10_1 126.5 . . ?
N2_1 C9_1 C10_1 106(3) . . ?
N2_1 C9_1 H9_1 127.2 . . ?
C10_1 C9_1 H9_1 127.2 . . ?
N2_1 C11_1 H11A_1 109.5 . . ?
N2_1 C11_1 H11B_1 109.5 . . ?
N2_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
N1_1 C8_1 H8_1 125.1 . . ?
N2_1 C8_1 N1_1 110(3) . . ?
N2_1 C8_1 H8_1 125.1 . . ?
C10_3 N1_3 C7_3 126(2) . . ?
C8_3 N1_3 C7_3 121(3) . . ?
C8_3 N1_3 C10_3 112(3) . . ?
C9_3 N2_3 C11_3 129(3) . . ?
C9_3 N2_3 C8_3 108(3) . . ?
C8_3 N2_3 C11_3 123(4) . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2D_3 141.1 . . ?
H2A_3 C2_3 H2E_3 56.3 . . ?
H2A_3 C2_3 H2F_3 56.3 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2D_3 56.3 . . ?
H2B_3 C2_3 H2E_3 141.1 . . ?
H2B_3 C2_3 H2F_3 56.3 . . ?
H2C_3 C2_3 H2D_3 56.3 . . ?
H2C_3 C2_3 H2E_3 56.3 . . ?
H2C_3 C2_3 H2F_3 141.1 . . ?
H2D_3 C2_3 H2E_3 109.5 . . ?
H2D_3 C2_3 H2F_3 109.5 . . ?
H2E_3 C2_3 H2F_3 109.5 . . ?
C3_3 C2_3 H2A_3 109.5 . . ?
C3_3 C2_3 H2B_3 109.5 . . ?
C3_3 C2_3 H2C_3 109.5 . . ?
C3_3 C2_3 H2D_3 109.5 . . ?
C3_3 C2_3 H2E_3 109.5 . . ?
C3_3 C2_3 H2F_3 109.5 . . ?
C2_3 C3_3 H3A_3 108.6 . . ?
C2_3 C3_3 H3B_3 108.6 . . ?
C2_3 C3_3 C4_3 115(3) . . ?
H3A_3 C3_3 H3B_3 107.6 . . ?
C4_3 C3_3 H3A_3 108.6 . . ?
C4_3 C3_3 H3B_3 108.6 . . ?
C3_3 C4_3 H4A_3 108.2 . . ?
C3_3 C4_3 H4B_3 108.2 . . ?
H4A_3 C4_3 H4B_3 107.3 . . ?
C5_3 C4_3 C3_3 116(3) . . ?
C5_3 C4_3 H4A_3 108.2 . . ?
C5_3 C4_3 H4B_3 108.2 . . ?
C4_3 C5_3 H5A_3 110.1 . . ?
C4_3 C5_3 H5B_3 110.1 . . ?
C4_3 C5_3 C6_3 108(2) . . ?
H5A_3 C5_3 H5B_3 108.4 . . ?
C6_3 C5_3 H5A_3 110.1 . . ?
C6_3 C5_3 H5B_3 110.1 . . ?
C5_3 C6_3 H6A_3 109.0 . . ?
C5_3 C6_3 H6B_3 109.0 . . ?
H6A_3 C6_3 H6B_3 107.8 . . ?
C7_3 C6_3 C5_3 113(2) . . ?
C7_3 C6_3 H6A_3 109.0 . . ?
C7_3 C6_3 H6B_3 109.0 . . ?
N1_3 C7_3 C6_3 112(2) . . ?
N1_3 C7_3 H7A_3 109.3 . . ?
N1_3 C7_3 H7B_3 109.3 . . ?
C6_3 C7_3 H7A_3 109.3 . . ?
C6_3 C7_3 H7B_3 109.3 . . ?
H7A_3 C7_3 H7B_3 107.9 . . ?
N1_3 C10_3 H10_3 128.7 . . ?
C9_3 C10_3 N1_3 103(3) . . ?
C9_3 C10_3 H10_3 128.7 . . ?
N2_3 C9_3 C10_3 112(3) . . ?
N2_3 C9_3 H9_3 123.8 . . ?
C10_3 C9_3 H9_3 123.8 . . ?
N2_3 C11_3 H11A_3 109.5 . . ?
N2_3 C11_3 H11B_3 109.5 . . ?
N2_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
N1_3 C8_3 N2_3 104(4) . . ?
N1_3 C8_3 H8_3 127.8 . . ?
N2_3 C8_3 H8_3 127.8 . . ?
C10_5 N1_5 C7_5 124(3) . . ?
C8_5 N1_5 C7_5 119(6) . . ?
C8_5 N1_5 C10_5 110(5) . . ?
C9_5 N2_5 C8_5 104(6) . . ?
C11_5 N2_5 C9_5 124(6) . . ?
C11_5 N2_5 C8_5 130(7) . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C3_5 C2_5 H2A_5 109.5 . . ?
C3_5 C2_5 H2B_5 109.5 . . ?
C3_5 C2_5 H2C_5 109.5 . . ?
C2_5 C3_5 H3A_5 108.3 . . ?
C2_5 C3_5 H3B_5 108.3 . . ?
C2_5 C3_5 C4_5 116(3) . . ?
H3A_5 C3_5 H3B_5 107.4 . . ?
C4_5 C3_5 H3A_5 108.3 . . ?
C4_5 C3_5 H3B_5 108.3 . . ?
C3_5 C4_5 H4A_5 107.8 . . ?
C3_5 C4_5 H4B_5 107.8 . . ?
H4A_5 C4_5 H4B_5 107.1 . . ?
C5_5 C4_5 C3_5 118(3) . . ?
C5_5 C4_5 H4A_5 107.8 . . ?
C5_5 C4_5 H4B_5 107.8 . . ?
C4_5 C5_5 H5A_5 109.2 . . ?
C4_5 C5_5 H5B_5 109.2 . . ?
C4_5 C5_5 C6_5 112(3) . . ?
H5A_5 C5_5 H5B_5 107.9 . . ?
C6_5 C5_5 H5A_5 109.2 . . ?
C6_5 C5_5 H5B_5 109.2 . . ?
C5_5 C6_5 H6A_5 108.5 . . ?
C5_5 C6_5 H6B_5 108.5 . . ?
H6A_5 C6_5 H6B_5 107.5 . . ?
C7_5 C6_5 C5_5 115(3) . . ?
C7_5 C6_5 H6A_5 108.5 . . ?
C7_5 C6_5 H6B_5 108.5 . . ?
N1_5 C7_5 C6_5 112(3) . . ?
N1_5 C7_5 H7A_5 109.2 . . ?
N1_5 C7_5 H7B_5 109.2 . . ?
C6_5 C7_5 H7A_5 109.2 . . ?
C6_5 C7_5 H7B_5 109.2 . . ?
H7A_5 C7_5 H7B_5 107.9 . . ?
N1_5 C10_5 H10_5 127.1 . . ?
C9_5 C10_5 N1_5 106(4) . . ?
C9_5 C10_5 H10_5 127.1 . . ?
N2_5 C9_5 C10_5 108(6) . . ?
N2_5 C9_5 H9_5 126.2 . . ?
C10_5 C9_5 H9_5 126.2 . . ?
N2_5 C11_5 H11A_5 109.5 . . ?
N2_5 C11_5 H11B_5 109.5 . . ?
N2_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
N1_5 C8_5 N2_5 108(8) . . ?
N1_5 C8_5 H8_5 125.8 . . ?
N2_5 C8_5 H8_5 125.8 . . ?
C10_6 N1_6 C7_6 124.4(19) . . ?
C8_6 N1_6 C7_6 127(3) . . ?
C8_6 N1_6 C10_6 108(3) . . ?
C11_6 N2_6 C9_6 127(3) . . ?
C8_6 N2_6 C9_6 106(2) . . ?
C8_6 N2_6 C11_6 127(3) . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C3_6 C2_6 H2A_6 109.5 . . ?
C3_6 C2_6 H2B_6 109.5 . . ?
C3_6 C2_6 H2C_6 109.5 . . ?
C2_6 C3_6 H3A_6 107.3 . . ?
C2_6 C3_6 H3B_6 107.3 . . ?
C2_6 C3_6 C4_6 120(3) . . ?
H3A_6 C3_6 H3B_6 106.9 . . ?
C4_6 C3_6 H3A_6 107.3 . . ?
C4_6 C3_6 H3B_6 107.3 . . ?
C3_6 C4_6 H4A_6 107.2 . . ?
C3_6 C4_6 H4B_6 107.2 . . ?
H4A_6 C4_6 H4B_6 106.9 . . ?
C5_6 C4_6 C3_6 120(3) . . ?
C5_6 C4_6 H4A_6 107.2 . . ?
C5_6 C4_6 H4B_6 107.2 . . ?
C4_6 C5_6 H5A_6 109.3 . . ?
C4_6 C5_6 H5B_6 109.3 . . ?
C4_6 C5_6 C6_6 111(3) . . ?
H5A_6 C5_6 H5B_6 108.0 . . ?
C6_6 C5_6 H5A_6 109.3 . . ?
C6_6 C5_6 H5B_6 109.3 . . ?
C5_6 C6_6 H6A_6 108.5 . . ?
C5_6 C6_6 H6B_6 108.5 . . ?
H6A_6 C6_6 H6B_6 107.5 . . ?
C7_6 C6_6 C5_6 115(2) . . ?
C7_6 C6_6 H6A_6 108.5 . . ?
C7_6 C6_6 H6B_6 108.5 . . ?
N1_6 C7_6 H7A_6 109.0 . . ?
N1_6 C7_6 H7B_6 109.0 . . ?
C6_6 C7_6 N1_6 113(2) . . ?
C6_6 C7_6 H7A_6 109.0 . . ?
C6_6 C7_6 H7B_6 109.0 . . ?
H7A_6 C7_6 H7B_6 107.8 . . ?
N1_6 C10_6 H10_6 126.4 . . ?
C9_6 C10_6 N1_6 107(2) . . ?
C9_6 C10_6 H10_6 126.4 . . ?
N2_6 C9_6 H9_6 127.0 . . ?
C10_6 C9_6 N2_6 106(2) . . ?
C10_6 C9_6 H9_6 127.0 . . ?
N2_6 C11_6 H11A_6 109.5 . . ?
N2_6 C11_6 H11B_6 109.5 . . ?
N2_6 C11_6 H11C_6 109.5 . . ?
H11A_6 C11_6 H11B_6 109.5 . . ?
H11A_6 C11_6 H11C_6 109.5 . . ?
H11B_6 C11_6 H11C_6 109.5 . . ?
N1_6 C8_6 N2_6 113(3) . . ?
N1_6 C8_6 H8_6 123.7 . . ?
N2_6 C8_6 H8_6 123.7 . . ?
C10_4 N1_4 C7_4 125(2) . . ?
C8_4 N1_4 C7_4 126(3) . . ?
C8_4 N1_4 C10_4 109(2) . . ?
C9_4 N2_4 C11_4 125(3) . . ?
C8_4 N2_4 C9_4 110(3) . . ?
C8_4 N2_4 C11_4 124(3) . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C3_4 C2_4 H2A_4 109.5 . . ?
C3_4 C2_4 H2B_4 109.5 . . ?
C3_4 C2_4 H2C_4 109.5 . . ?
C2_4 C3_4 H3A_4 108.5 . . ?
C2_4 C3_4 H3B_4 108.5 . . ?
C2_4 C3_4 C4_4 115(3) . . ?
H3A_4 C3_4 H3B_4 107.5 . . ?
C4_4 C3_4 H3A_4 108.5 . . ?
C4_4 C3_4 H3B_4 108.5 . . ?
C3_4 C4_4 H4A_4 108.1 . . ?
C3_4 C4_4 H4B_4 108.1 . . ?
H4A_4 C4_4 H4B_4 107.3 . . ?
C5_4 C4_4 C3_4 117(2) . . ?
C5_4 C4_4 H4A_4 108.1 . . ?
C5_4 C4_4 H4B_4 108.1 . . ?
C4_4 C5_4 H5A_4 109.0 . . ?
C4_4 C5_4 H5B_4 109.0 . . ?
C4_4 C5_4 C6_4 113(2) . . ?
H5A_4 C5_4 H5B_4 107.8 . . ?
C6_4 C5_4 H5A_4 109.0 . . ?
C6_4 C5_4 H5B_4 109.0 . . ?
C5_4 C6_4 H6A_4 109.2 . . ?
C5_4 C6_4 H6B_4 109.2 . . ?
H6A_4 C6_4 H6B_4 107.9 . . ?
C7_4 C6_4 C5_4 112.0(19) . . ?
C7_4 C6_4 H6A_4 109.2 . . ?
C7_4 C6_4 H6B_4 109.2 . . ?
N1_4 C7_4 C6_4 113(2) . . ?
N1_4 C7_4 H7A_4 109.1 . . ?
N1_4 C7_4 H7B_4 109.1 . . ?
C6_4 C7_4 H7A_4 109.1 . . ?
C6_4 C7_4 H7B_4 109.1 . . ?
H7A_4 C7_4 H7B_4 107.8 . . ?
N1_4 C10_4 H10_4 127.2 . . ?
N1_4 C10_4 C9_4 106(2) . . ?
C9_4 C10_4 H10_4 127.2 . . ?
N2_4 C9_4 C10_4 106(3) . . ?
N2_4 C9_4 H9_4 126.9 . . ?
C10_4 C9_4 H9_4 126.9 . . ?
N2_4 C11_4 H11A_4 109.5 . . ?
N2_4 C11_4 H11B_4 109.5 . . ?
N2_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
N1_4 C8_4 H8_4 125.7 . . ?
N2_4 C8_4 N1_4 109(3) . . ?
N2_4 C8_4 H8_4 125.7 . . ?
C10_2 N1_2 C7_2 124.6(19) . . ?
C8_2 N1_2 C7_2 126(3) . . ?
C8_2 N1_2 C10_2 109(2) . . ?
C9_2 N2_2 C11_2 126(2) . . ?
C8_2 N2_2 C9_2 110(3) . . ?
C8_2 N2_2 C11_2 123(3) . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C3_2 C2_2 H2A_2 109.5 . . ?
C3_2 C2_2 H2B_2 109.5 . . ?
C3_2 C2_2 H2C_2 109.5 . . ?
C2_2 C3_2 H3A_2 108.3 . . ?
C2_2 C3_2 H3B_2 108.3 . . ?
C2_2 C3_2 C4_2 116(2) . . ?
H3A_2 C3_2 H3B_2 107.4 . . ?
C4_2 C3_2 H3A_2 108.3 . . ?
C4_2 C3_2 H3B_2 108.3 . . ?
C3_2 C4_2 H4A_2 108.5 . . ?
C3_2 C4_2 H4B_2 108.5 . . ?
H4A_2 C4_2 H4B_2 107.5 . . ?
C5_2 C4_2 C3_2 115(2) . . ?
C5_2 C4_2 H4A_2 108.5 . . ?
C5_2 C4_2 H4B_2 108.5 . . ?
C4_2 C5_2 H5A_2 109.7 . . ?
C4_2 C5_2 H5B_2 109.7 . . ?
C4_2 C5_2 C6_2 110.0(18) . . ?
H5A_2 C5_2 H5B_2 108.2 . . ?
C6_2 C5_2 H5A_2 109.7 . . ?
C6_2 C5_2 H5B_2 109.7 . . ?
C5_2 C6_2 H6A_2 109.1 . . ?
C5_2 C6_2 H6B_2 109.1 . . ?
H6A_2 C6_2 H6B_2 107.9 . . ?
C7_2 C6_2 C5_2 112.4(17) . . ?
C7_2 C6_2 H6A_2 109.1 . . ?
C7_2 C6_2 H6B_2 109.1 . . ?
N1_2 C7_2 C6_2 111(2) . . ?
N1_2 C7_2 H7A_2 109.4 . . ?
N1_2 C7_2 H7B_2 109.4 . . ?
C6_2 C7_2 H7A_2 109.4 . . ?
C6_2 C7_2 H7B_2 109.4 . . ?
H7A_2 C7_2 H7B_2 108.0 . . ?
N1_2 C10_2 H10_2 126.2 . . ?
C9_2 C10_2 N1_2 107.5(19) . . ?
C9_2 C10_2 H10_2 126.2 . . ?
N2_2 C9_2 H9_2 126.5 . . ?
C10_2 C9_2 N2_2 107(2) . . ?
C10_2 C9_2 H9_2 126.5 . . ?
N2_2 C11_2 H11A_2 109.5 . . ?
N2_2 C11_2 H11B_2 109.5 . . ?
N2_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
N1_2 C8_2 H8_2 126.6 . . ?
N2_2 C8_2 N1_2 107(3) . . ?
N2_2 C8_2 H8_2 126.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1_1 C10_1 C9_1 N2_1 0(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 62(7) . . . . ?
C3_1 C4_1 C5_1 C6_1 174(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 165(3) . . . . ?
C5_1 C6_1 C7_1 N1_1 53(3) . . . . ?
C7_1 N1_1 C10_1 C9_1 -171(3) . . . . ?
C7_1 N1_1 C8_1 N2_1 172(2) . . . . ?
C10_1 N1_1 C7_1 C6_1 -94(3) . . . . ?
C10_1 N1_1 C8_1 N2_1 2(3) . . . . ?
C9_1 N2_1 C8_1 N1_1 -2(4) . . . . ?
C11_1 N2_1 C9_1 C10_1 177(3) . . . . ?
C11_1 N2_1 C8_1 N1_1 -178(3) . . . . ?
C8_1 N1_1 C7_1 C6_1 98(3) . . . . ?
C8_1 N1_1 C10_1 C9_1 -2(3) . . . . ?
C8_1 N2_1 C9_1 C10_1 1(4) . . . . ?
N1_3 C10_3 C9_3 N2_3 -3(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 147(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 53(6) . . . . ?
C4_3 C5_3 C6_3 C7_3 180(4) . . . . ?
C5_3 C6_3 C7_3 N1_3 179(4) . . . . ?
C7_3 N1_3 C10_3 C9_3 171(4) . . . . ?
C7_3 N1_3 C8_3 N2_3 -171(4) . . . . ?
C10_3 N1_3 C7_3 C6_3 -62(6) . . . . ?
C10_3 N1_3 C8_3 N2_3 -3(4) . . . . ?
C9_3 N2_3 C8_3 N1_3 1(4) . . . . ?
C11_3 N2_3 C9_3 C10_3 -174(4) . . . . ?
C11_3 N2_3 C8_3 N1_3 177(4) . . . . ?
C8_3 N1_3 C7_3 C6_3 104(5) . . . . ?
C8_3 N1_3 C10_3 C9_3 4(4) . . . . ?
C8_3 N2_3 C9_3 C10_3 1(4) . . . . ?
N1_5 C10_5 C9_5 N2_5 3(8) . . . . ?
C2_5 C3_5 C4_5 C5_5 177(6) . . . . ?
C3_5 C4_5 C5_5 C6_5 58(7) . . . . ?
C4_5 C5_5 C6_5 C7_5 69(7) . . . . ?
C5_5 C6_5 C7_5 N1_5 156(5) . . . . ?
C7_5 N1_5 C10_5 C9_5 161(6) . . . . ?
C7_5 N1_5 C8_5 N2_5 -170(6) . . . . ?
C10_5 N1_5 C7_5 C6_5 65(9) . . . . ?
C10_5 N1_5 C8_5 N2_5 -18(12) . . . . ?
C9_5 N2_5 C8_5 N1_5 19(11) . . . . ?
C11_5 N2_5 C9_5 C10_5 -179(7) . . . . ?
C11_5 N2_5 C8_5 N1_5 -175(8) . . . . ?
C8_5 N1_5 C7_5 C6_5 -146(10) . . . . ?
C8_5 N1_5 C10_5 C9_5 10(11) . . . . ?
C8_5 N2_5 C9_5 C10_5 -12(8) . . . . ?
N1_6 C10_6 C9_6 N2_6 -3(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 168(5) . . . . ?
C3_6 C4_6 C5_6 C6_6 111(6) . . . . ?
C4_6 C5_6 C6_6 C7_6 -173(3) . . . . ?
C5_6 C6_6 C7_6 N1_6 -73(4) . . . . ?
C7_6 N1_6 C10_6 C9_6 -179(3) . . . . ?
C7_6 N1_6 C8_6 N2_6 178(3) . . . . ?
C10_6 N1_6 C7_6 C6_6 -45(4) . . . . ?
C10_6 N1_6 C8_6 N2_6 -6(4) . . . . ?
C9_6 N2_6 C8_6 N1_6 4(4) . . . . ?
C11_6 N2_6 C9_6 C10_6 -178(3) . . . . ?
C11_6 N2_6 C8_6 N1_6 -178(3) . . . . ?
C8_6 N1_6 C7_6 C6_6 130(4) . . . . ?
C8_6 N1_6 C10_6 C9_6 5(4) . . . . ?
C8_6 N2_6 C9_6 C10_6 0(3) . . . . ?
N1_4 C10_4 C9_4 N2_4 7(4) . . . . ?
C2_4 C3_4 C4_4 C5_4 179(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 -166(3) . . . . ?
C4_4 C5_4 C6_4 C7_4 178(3) . . . . ?
C5_4 C6_4 C7_4 N1_4 -168(3) . . . . ?
C7_4 N1_4 C10_4 C9_4 174(3) . . . . ?
C7_4 N1_4 C8_4 N2_4 -178(3) . . . . ?
C10_4 N1_4 C7_4 C6_4 -56(4) . . . . ?
C10_4 N1_4 C8_4 N2_4 2(4) . . . . ?
C9_4 N2_4 C8_4 N1_4 2(4) . . . . ?
C11_4 N2_4 C9_4 C10_4 180(3) . . . . ?
C11_4 N2_4 C8_4 N1_4 177(3) . . . . ?
C8_4 N1_4 C7_4 C6_4 124(4) . . . . ?
C8_4 N1_4 C10_4 C9_4 -5(4) . . . . ?
C8_4 N2_4 C9_4 C10_4 -6(4) . . . . ?
N1_2 C10_2 C9_2 N2_2 3(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 175(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 172(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 -178(3) . . . . ?
C5_2 C6_2 C7_2 N1_2 -179(3) . . . . ?
C7_2 N1_2 C10_2 C9_2 -173(3) . . . . ?
C7_2 N1_2 C8_2 N2_2 172(3) . . . . ?
C10_2 N1_2 C7_2 C6_2 -58(4) . . . . ?
C10_2 N1_2 C8_2 N2_2 5(4) . . . . ?
C9_2 N2_2 C8_2 N1_2 -3(4) . . . . ?
C11_2 N2_2 C9_2 C10_2 -176(2) . . . . ?
C11_2 N2_2 C8_2 N1_2 173(3) . . . . ?
C8_2 N1_2 C7_2 C6_2 136(4) . . . . ?
C8_2 N1_2 C10_2 C9_2 -5(4) . . . . ?
C8_2 N2_2 C9_2 C10_2 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cdx109
_database_code_depnum_ccdc_archive 'CCDC 1902972'
loop_
_audit_author_name
_audit_author_address
'Bertram Peters'
;Philipps-Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2019-04-22 downloaded from the CCDC.
;
_audit_creation_date             2018-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(C12 H23 N2), C2 H6 Hg6 Te12'
_chemical_formula_sum            'C74 H144 Hg6 N12 Te12'
_chemical_formula_weight         3936.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0664(8)
_cell_length_b                   11.5576(9)
_cell_length_c                   24.550(2)
_cell_angle_alpha                89.172(3)
_cell_angle_beta                 85.585(3)
_cell_angle_gamma                83.936(2)
_cell_volume                     2831.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.598
_cell_measurement_theta_min      2.425
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.140
_exptl_absorpt_coefficient_mu    11.170
_exptl_absorpt_correction_T_max  0.0277
_exptl_absorpt_correction_T_min  0.0074
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.2671.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            88604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9797
_reflns_number_total             13672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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 (Sheldrick, 2015)'
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         13672
_refine_ls_number_restraints     2296
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.014
_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)+(0.0427P)²+38.5605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All C(H,H,H,H,H,
  H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3B-C2B \\sim C3A-C2A \\sim C4A-C3A \\sim C4B-C3B \\sim C5A-C4A \\sim C5B-C4B
\\sim C6B-C5B \\sim C6A-C5A
 \\sim C7-C6A \\sim C7-C6B \\sim C8-C7 \\sim C9-C8 \\sim C15A-C14A \\sim
C15B-C14B \\sim C16A-C15A \\sim C16B-
 C15B \\sim C17B-C16B \\sim C17A-C16A \\sim C18B-C17B \\sim C18A-C17A \\sim
C19-C18A \\sim C19-C18B ~
 C20-C19 \\sim C21-C20 \\sim C27A-C26A \\sim C27B-C26B \\sim C28A-C27A \\sim
C29A-C28A \\sim C28B-C27B
 \\sim C30A-C29A \\sim C29B-C28B \\sim C31A-C30A \\sim C30B-C29B \\sim
C32A-C31A \\sim C31B-C30B \\sim C32B-
 C31B \\sim C33-C32A \\sim C33-C32B
 with sigma of 0.02
 C26A-C28A \\sim C30A-C32A \\sim C27A-C29A \\sim C31A-C33 \\sim C26B-C28B \\sim
C27B-C29B \\sim C30B-
 C32B \\sim C31B-C33 \\sim C28A-C30A \\sim C29A-C31A \\sim C28B-C30B \\sim
C29B-C31B \\sim C18A-C20 ~
 C14B-C16B \\sim C15B-C17B \\sim C18B-C20 \\sim C14A-C16A \\sim C15A-C17A \\sim
C16B-C18B \\sim C17B-
 C19 \\sim C16A-C18A \\sim C17A-C19 \\sim C2A-C4A \\sim C3A-C5A \\sim C6A-C8
\\sim C2B-C4B \\sim C3B-C5B ~
 C6B-C8 \\sim C4B-C6B \\sim C6A-C4A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C37 \\sim C36 \\sim C35 \\sim N6 \\sim C34 \\sim N5 \\sim C33 \\sim C32B \\sim
C32A \\sim C31B \\sim C31A \\sim C30B \\sim C30A \\sim C29B \\sim C29A \\sim
C28B \\sim C28A \\sim C27B \\sim C27A \\sim C26B \\sim C26A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C25 \\sim C24 \\sim C23 \\sim N4 \\sim C22 \\sim N3 \\sim C21 \\sim C20 \\sim
C19 \\sim C18B \\sim C18A \\sim C17B \\sim C17A \\sim C16B \\sim C16A \\sim
C15B \\sim C15A \\sim C14B \\sim C14A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C13 \\sim C12 \\sim C11 \\sim N2 \\sim C10 \\sim N1 \\sim C9 \\sim C8 \\sim C7
\\sim C6B \\sim C6A \\sim C5B \\sim C5A \\sim C4B \\sim C4A \\sim C3B \\sim C3A
\\sim C2B \\sim C2A: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C32B) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C31B) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C29B) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C28B) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(N4)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C14B) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C37, C36, C35, N6, C34, N5, C33, C32B, C32A, C31B, C31A, C30B, C30A, C29B,
 C29A, C28B, C28A, C27B, C27A, C26B, C26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C24, C23, N4, C22, N3, C21, C20, C19, C18B, C18A, C17B, C17A, C16B, C16A,
  C15B, C15A, C14B, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C12, C11, N2, C10, N1, C9, C8, C7, C6B, C6A, C5B, C5A, C4B, C4A, C3B,
 C3A, C2B, C2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H19C)=Sof(H19D)=Sof(C14B)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=
 Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18C)=
 Sof(H18D)=1-FVAR(1)
 Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(H14G)=Sof(H14H)=Sof(H14I)=0.5*(1-FVAR(2))
 Sof(H19A)=Sof(H19B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15A)=
 Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=
 Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=FVAR(1)
 Sof(H7BC)=Sof(H7BD)=Sof(C2B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=
 Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=1-FVAR(2)
 Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=0.5*(1-FVAR(3))
 Sof(H7AA)=Sof(H7AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=FVAR(2)
 Sof(H33C)=Sof(H33D)=Sof(C26A)=Sof(H26G)=Sof(H26H)=Sof(H26I)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=
 Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(H26A)=Sof(H26C)=Sof(H26E)=Sof(H26D)=Sof(H26F)=Sof(H26B)=0.5*FVAR(4)
 Sof(H33A)=Sof(H33B)=Sof(C26B)=Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(C28B)=
 Sof(H28A)=Sof(H28B)=Sof(C29B)=Sof(H29A)=Sof(H29B)=Sof(C30B)=Sof(H30A)=
 Sof(H30B)=Sof(C31B)=Sof(H31A)=Sof(H31B)=Sof(C32B)=Sof(H32A)=Sof(H32B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C9(H9A,H9B), C3A(H3AA,H3AB),
 C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C3B(H3BA,H3BB), C4B(H4BA,H4BB),
  C5B(H5BA,H5BB), C6B(H6BA,H6BB), C19(H19A,H19B), C19(H19C,H19D), C20(H20A,
 H20B), C21(H21A,H21B), C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B),
 C18A(H18A,H18B), C15B(H15C,H15D), C16B(H16C,H16D), C17B(H17C,H17D), C18B(H18C,
 H18D), C33(H33A,H33B), C33(H33C,H33D), C27B(H27A,H27B), C28B(H28A,H28B),
 C29B(H29A,H29B), C30B(H30A,H30B), C31B(H31A,H31B), C32B(H32A,H32B), C27A(H27C,
 H27D), C28A(H28C,H28D), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D),
 C32A(H32C,H32D)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C22(H22), C23(H23), C24(H24), C34(H34),
 C35(H35), C36(H36)
6.c Disordered Me refined with riding coordinates:
 C2B(H2BA,H2BB,H2BC,H2BD,H2BE,H2BF), C14B(H14D,H14E,H14F,H14G,H14H,H14I),
 C26B(H26A,H26C,H26E,H26D,H26F,H26B)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C2A(H2AA,H2AB,H2AC), C25(H25A,H25B,H25C), C14A(H14A,H14B,
 H14C), C37(H37A,H37B,H37C), C26A(H26G,H26H,H26I), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.389(2) 0.198(2) 0.2111(8) 0.126(6) Uani 1 1 d D U . . .
H7AA H 0.444773 0.123381 0.216371 0.151 Uiso 0.724(18) 1 calc R . P A 1
H7AB H 0.444357 0.261772 0.217423 0.151 Uiso 0.724(18) 1 calc R . P A 1
H7BC H 0.389745 0.126671 0.189216 0.151 Uiso 0.276(18) 1 calc R . P A 2
H7BD H 0.472651 0.191948 0.230246 0.151 Uiso 0.276(18) 1 calc R . P A 2
C8 C 0.2701(17) 0.2061(15) 0.2528(6) 0.097(5) Uani 1 1 d D U . . .
H8A H 0.195858 0.170057 0.237811 0.116 Uiso 1 1 calc R . . . .
H8B H 0.239173 0.289036 0.260017 0.116 Uiso 1 1 calc R . . . .
C9 C 0.3038(15) 0.1460(15) 0.3060(7) 0.085(4) Uani 1 1 d D U . . .
H9A H 0.326363 0.061486 0.299832 0.102 Uiso 1 1 calc R . . . .
H9B H 0.382557 0.177240 0.319841 0.102 Uiso 1 1 calc R . . . .
C10 C 0.1917(12) 0.2064(10) 0.3940(7) 0.065(3) Uani 1 1 d . U . . .
H10 H 0.268159 0.231376 0.408920 0.078 Uiso 1 1 calc R . . . .
C11 C -0.0118(14) 0.1629(11) 0.3857(9) 0.085(4) Uani 1 1 d . U . . .
H11 H -0.103370 0.151800 0.393867 0.102 Uiso 1 1 calc R . . . .
C12 C 0.0634(14) 0.1360(13) 0.3384(8) 0.080(3) Uani 1 1 d . U . . .
H12 H 0.034117 0.103788 0.306564 0.095 Uiso 1 1 calc R . . . .
C13 C 0.0286(16) 0.2484(12) 0.4738(9) 0.095(5) Uani 1 1 d . U . . .
H13A H -0.002219 0.183230 0.495492 0.143 Uiso 1 1 calc GR . . . .
H13B H -0.045150 0.310588 0.472152 0.143 Uiso 1 1 calc GR . . . .
H13C H 0.103136 0.278013 0.490802 0.143 Uiso 1 1 calc GR . . . .
N1 N 0.1913(11) 0.1647(10) 0.3456(6) 0.072(3) Uani 1 1 d . U . . .
N2 N 0.0724(10) 0.2099(8) 0.4199(6) 0.074(3) Uani 1 1 d . U . . .
C2A C 0.027(3) 0.480(4) 0.094(2) 0.189(16) Uani 0.724(18) 1 d D U P A 1
H2AA H -0.003448 0.562557 0.097718 0.283 Uiso 0.724(18) 1 calc GR . P A 1
H2AB H 0.018785 0.440918 0.129424 0.283 Uiso 0.724(18) 1 calc GR . P A 1
H2AC H -0.028246 0.444590 0.068564 0.283 Uiso 0.724(18) 1 calc GR . P A 1
C3A C 0.172(3) 0.465(3) 0.0711(16) 0.168(12) Uani 0.724(18) 1 d D U P A 1
H3AA H 0.175063 0.477396 0.031042 0.202 Uiso 0.724(18) 1 calc R . P A 1
H3AB H 0.218981 0.526584 0.086585 0.202 Uiso 0.724(18) 1 calc R . P A 1
C4A C 0.250(4) 0.349(3) 0.0820(12) 0.176(11) Uani 0.724(18) 1 d D U P A 1
H4AA H 0.341007 0.347918 0.063610 0.212 Uiso 0.724(18) 1 calc R . P A 1
H4AB H 0.205598 0.286948 0.065320 0.212 Uiso 0.724(18) 1 calc R . P A 1
C5A C 0.263(4) 0.319(3) 0.1418(12) 0.167(10) Uani 0.724(18) 1 d D U P A 1
H5AA H 0.172046 0.313780 0.159791 0.201 Uiso 0.724(18) 1 calc R . P A 1
H5AB H 0.301372 0.382984 0.159246 0.201 Uiso 0.724(18) 1 calc R . P A 1
C6A C 0.349(3) 0.205(3) 0.1523(8) 0.150(9) Uani 0.724(18) 1 d D U P A 1
H6AA H 0.430694 0.200209 0.126897 0.180 Uiso 0.724(18) 1 calc R . P A 1
H6AB H 0.298651 0.138896 0.145022 0.180 Uiso 0.724(18) 1 calc R . P A 1
C2B C 0.066(10) 0.396(10) 0.071(4) 0.177(19) Uani 0.276(18) 1 d D U P A 2
H2BA H -0.022360 0.368337 0.078462 0.212 Uiso 0.138(9) 1 calc R . P A 2
H2BB H 0.056174 0.468019 0.048832 0.212 Uiso 0.138(9) 1 calc R . P A 2
H2BC H 0.125558 0.336997 0.050302 0.212 Uiso 0.138(9) 1 calc R . P A 2
H2BD H 0.128608 0.413898 0.039935 0.212 Uiso 0.138(9) 1 calc R . P A 2
H2BE H 0.050074 0.314216 0.069565 0.212 Uiso 0.138(9) 1 calc R . P A 2
H2BF H -0.019310 0.445238 0.068096 0.212 Uiso 0.138(9) 1 calc R . P A 2
C3B C 0.124(7) 0.421(10) 0.124(3) 0.175(12) Uani 0.276(18) 1 d D U P A 2
H3BA H 0.061541 0.479244 0.144663 0.210 Uiso 0.276(18) 1 calc R . P A 2
H3BB H 0.130800 0.348459 0.146130 0.210 Uiso 0.276(18) 1 calc R . P A 2
C4B C 0.261(7) 0.465(7) 0.118(3) 0.173(12) Uani 0.276(18) 1 d D U P A 2
H4BA H 0.248960 0.550873 0.113757 0.208 Uiso 0.276(18) 1 calc R . P A 2
H4BB H 0.308557 0.433498 0.083203 0.208 Uiso 0.276(18) 1 calc R . P A 2
C5B C 0.349(9) 0.434(5) 0.164(3) 0.176(13) Uani 0.276(18) 1 d D U P A 2
H5BA H 0.302705 0.467052 0.198207 0.211 Uiso 0.276(18) 1 calc R . P A 2
H5BB H 0.433131 0.470718 0.157130 0.211 Uiso 0.276(18) 1 calc R . P A 2
C6B C 0.385(7) 0.304(5) 0.173(3) 0.153(12) Uani 0.276(18) 1 d D U P A 2
H6BA H 0.480470 0.297553 0.159012 0.184 Uiso 0.276(18) 1 calc R . P A 2
H6BB H 0.338906 0.273541 0.143029 0.184 Uiso 0.276(18) 1 calc R . P A 2
C19 C 0.5901(19) 0.7581(17) 0.1995(7) 0.112(6) Uani 1 1 d D U . . .
H19A H 0.491865 0.769568 0.207975 0.135 Uiso 0.56(3) 1 calc R . P B 1
H19B H 0.614640 0.821445 0.174323 0.135 Uiso 0.56(3) 1 calc R . P B 1
H19C H 0.493445 0.751809 0.208212 0.135 Uiso 0.44(3) 1 calc R . P B 2
H19D H 0.599081 0.828971 0.176941 0.135 Uiso 0.44(3) 1 calc R . P B 2
C20 C 0.6591(18) 0.7679(15) 0.2525(7) 0.096(5) Uani 1 1 d D U . . .
H20A H 0.640764 0.701613 0.276923 0.116 Uiso 1 1 calc R . . . .
H20B H 0.757246 0.764315 0.244036 0.116 Uiso 1 1 calc R . . . .
C21 C 0.6095(15) 0.8802(14) 0.2809(7) 0.080(4) Uani 1 1 d D U . . .
H21A H 0.623801 0.946515 0.255962 0.096 Uiso 1 1 calc R . . . .
H21B H 0.512273 0.882130 0.291240 0.096 Uiso 1 1 calc R . . . .
C22 C 0.6240(11) 0.9097(9) 0.3807(6) 0.052(2) Uani 1 1 d . U . . .
H22 H 0.530146 0.917666 0.389959 0.062 Uiso 1 1 calc R . . . .
C23 C 0.8395(12) 0.8974(11) 0.3863(6) 0.061(3) Uani 1 1 d . U . . .
H23 H 0.924239 0.896751 0.400917 0.073 Uiso 1 1 calc R . . . .
C24 C 0.8181(13) 0.8813(12) 0.3349(7) 0.066(3) Uani 1 1 d . U . . .
H24 H 0.885124 0.865728 0.305712 0.079 Uiso 1 1 calc R . . . .
C25 C 0.6885(15) 0.9317(11) 0.4728(6) 0.064(3) Uani 1 1 d . U . . .
H25A H 0.622181 0.999333 0.479501 0.097 Uiso 1 1 calc GR . . . .
H25B H 0.771379 0.944690 0.489174 0.097 Uiso 1 1 calc GR . . . .
H25C H 0.653305 0.862212 0.489114 0.097 Uiso 1 1 calc GR . . . .
N3 N 0.6826(11) 0.8908(9) 0.3307(5) 0.062(2) Uani 1 1 d . U . . .
N4 N 0.7157(9) 0.9155(7) 0.4151(5) 0.0502(19) Uani 1 1 d . U . . .
C14A C 0.675(7) 0.332(3) 0.060(2) 0.19(2) Uani 0.56(3) 1 d D U P B 1
H14A H 0.672918 0.357007 0.022153 0.291 Uiso 0.56(3) 1 calc GR . P B 1
H14B H 0.628953 0.261459 0.065830 0.291 Uiso 0.56(3) 1 calc GR . P B 1
H14C H 0.768739 0.314326 0.069180 0.291 Uiso 0.56(3) 1 calc GR . P B 1
C15A C 0.606(6) 0.428(3) 0.097(2) 0.180(13) Uani 0.56(3) 1 d D U P B 1
H15A H 0.633201 0.413662 0.135103 0.216 Uiso 0.56(3) 1 calc R . P B 1
H15B H 0.508108 0.426391 0.098076 0.216 Uiso 0.56(3) 1 calc R . P B 1
C16A C 0.643(6) 0.546(3) 0.0777(14) 0.171(11) Uani 0.56(3) 1 d D U P B 1
H16A H 0.741628 0.546820 0.076958 0.205 Uiso 0.56(3) 1 calc R . P B 1
H16B H 0.616959 0.559393 0.039885 0.205 Uiso 0.56(3) 1 calc R . P B 1
C17A C 0.577(5) 0.645(3) 0.1132(13) 0.151(11) Uani 0.56(3) 1 d D U P B 1
H17A H 0.478709 0.641512 0.116090 0.182 Uiso 0.56(3) 1 calc R . P B 1
H17B H 0.594397 0.720087 0.095369 0.182 Uiso 0.56(3) 1 calc R . P B 1
C18A C 0.626(6) 0.642(3) 0.1705(14) 0.137(10) Uani 0.56(3) 1 d D U P B 1
H18A H 0.585576 0.580456 0.192236 0.165 Uiso 0.56(3) 1 calc R . P B 1
H18B H 0.724464 0.623337 0.168030 0.165 Uiso 0.56(3) 1 calc R . P B 1
C14B C 0.630(8) 0.367(7) 0.014(3) 0.21(3) Uani 0.44(3) 1 d D U P B 2
H14D H 0.572868 0.349099 -0.014489 0.254 Uiso 0.220(14) 1 calc R . P B 2
H14E H 0.708469 0.401476 -0.002345 0.254 Uiso 0.220(14) 1 calc R . P B 2
H14F H 0.659096 0.295474 0.033711 0.254 Uiso 0.220(14) 1 calc R . P B 2
H14G H 0.720754 0.348267 0.025741 0.254 Uiso 0.220(14) 1 calc R . P B 2
H14H H 0.585153 0.295890 0.013596 0.254 Uiso 0.220(14) 1 calc R . P B 2
H14I H 0.634526 0.401892 -0.022460 0.254 Uiso 0.220(14) 1 calc R . P B 2
C15B C 0.551(6) 0.453(6) 0.054(2) 0.185(14) Uani 0.44(3) 1 d D U P B 2
H15C H 0.470876 0.417937 0.069583 0.222 Uiso 0.44(3) 1 calc R . P B 2
H15D H 0.520163 0.523754 0.033589 0.222 Uiso 0.44(3) 1 calc R . P B 2
C16B C 0.629(7) 0.488(4) 0.101(2) 0.178(13) Uani 0.44(3) 1 d D U P B 2
H16C H 0.721606 0.498926 0.086324 0.214 Uiso 0.44(3) 1 calc R . P B 2
H16D H 0.634675 0.423891 0.127943 0.214 Uiso 0.44(3) 1 calc R . P B 2
C17B C 0.566(6) 0.599(5) 0.129(3) 0.161(11) Uani 0.44(3) 1 d D U P B 2
H17C H 0.542354 0.657514 0.100331 0.193 Uiso 0.44(3) 1 calc R . P B 2
H17D H 0.481780 0.582283 0.149443 0.193 Uiso 0.44(3) 1 calc R . P B 2
C18B C 0.653(5) 0.651(4) 0.167(2) 0.142(10) Uani 0.44(3) 1 d D U P B 2
H18C H 0.734406 0.672531 0.145950 0.171 Uiso 0.44(3) 1 calc R . P B 2
H18D H 0.682422 0.590197 0.193899 0.171 Uiso 0.44(3) 1 calc R . P B 2
C33 C 0.721(2) 0.3449(17) 0.2592(8) 0.106(5) Uani 1 1 d D U . . .
H33A H 0.635353 0.389112 0.250465 0.127 Uiso 0.348(13) 1 calc R . P C 1
H33B H 0.702627 0.283333 0.286403 0.127 Uiso 0.348(13) 1 calc R . P C 1
H33C H 0.682842 0.382128 0.226494 0.127 Uiso 0.652(13) 1 calc R . P C 2
H33D H 0.646203 0.345367 0.287990 0.127 Uiso 0.652(13) 1 calc R . P C 2
C34 C 0.8449(14) 0.4335(13) 0.3295(7) 0.069(3) Uani 1 1 d . U . . .
H34 H 0.802389 0.396403 0.359872 0.083 Uiso 1 1 calc R . . . .
C35 C 0.9711(17) 0.543(2) 0.2818(7) 0.105(5) Uani 1 1 d . U . . .
H35 H 1.034998 0.595781 0.272152 0.125 Uiso 1 1 calc R . . . .
C36 C 0.8975(18) 0.495(2) 0.2477(8) 0.106(5) Uani 1 1 d . U . . .
H36 H 0.898568 0.508099 0.209319 0.128 Uiso 1 1 calc R . . . .
C37 C 0.9990(14) 0.5361(15) 0.3813(6) 0.073(4) Uani 1 1 d . U . . .
H37A H 0.975482 0.619380 0.387882 0.109 Uiso 1 1 calc GR . . . .
H37B H 1.096680 0.519362 0.376562 0.109 Uiso 1 1 calc GR . . . .
H37C H 0.964166 0.491479 0.412448 0.109 Uiso 1 1 calc GR . . . .
N5 N 0.8183(13) 0.4237(13) 0.2784(6) 0.083(3) Uani 1 1 d . U . . .
N6 N 0.9407(10) 0.5034(12) 0.3321(5) 0.070(3) Uani 1 1 d . U . . .
C26B C 1.334(7) -0.062(5) 0.044(3) 0.19(3) Uani 0.348(13) 1 d D U P C 2
H26A H 1.431170 -0.068852 0.045741 0.231 Uiso 0.174(6) 1 calc R . P C 2
H26C H 1.302652 -0.139170 0.044943 0.231 Uiso 0.174(6) 1 calc R . P C 2
H26E H 1.308940 -0.020493 0.010895 0.231 Uiso 0.174(6) 1 calc R . P C 2
H26D H 1.264005 -0.083491 0.021978 0.231 Uiso 0.174(6) 1 calc R . P C 2
H26F H 1.392523 -0.013173 0.022777 0.231 Uiso 0.174(6) 1 calc R . P C 2
H26B H 1.386235 -0.131850 0.056825 0.231 Uiso 0.174(6) 1 calc R . P C 2
C27B C 1.269(6) 0.006(10) 0.094(3) 0.26(3) Uani 0.348(13) 1 d D U P C 2
H27A H 1.303901 0.083182 0.092975 0.314 Uiso 0.348(13) 1 calc R . P C 2
H27B H 1.297637 -0.035052 0.126896 0.314 Uiso 0.348(13) 1 calc R . P C 2
C28B C 1.116(6) 0.027(10) 0.099(2) 0.25(2) Uani 0.348(13) 1 d D U P C 2
H28A H 1.087214 0.092573 0.074421 0.297 Uiso 0.348(13) 1 calc R . P C 2
H28B H 1.079648 -0.043271 0.085282 0.297 Uiso 0.348(13) 1 calc R . P C 2
C29B C 1.054(7) 0.053(6) 0.156(2) 0.209(15) Uani 0.348(13) 1 d D U P C 2
H29A H 1.055365 -0.022178 0.176156 0.251 Uiso 0.348(13) 1 calc R . P C 2
H29B H 1.114326 0.100371 0.173845 0.251 Uiso 0.348(13) 1 calc R . P C 2
C30B C 0.913(6) 0.114(8) 0.164(3) 0.168(11) Uani 0.348(13) 1 d D U P C 2
H30A H 0.850528 0.054940 0.173489 0.202 Uiso 0.348(13) 1 calc R . P C 2
H30B H 0.888849 0.151311 0.129381 0.202 Uiso 0.348(13) 1 calc R . P C 2
C31B C 0.895(5) 0.206(5) 0.209(3) 0.149(11) Uani 0.348(13) 1 d D U P C 2
H31A H 0.905552 0.282099 0.191037 0.178 Uiso 0.348(13) 1 calc R . P C 2
H31B H 0.969968 0.189582 0.232770 0.178 Uiso 0.348(13) 1 calc R . P C 2
C32B C 0.765(6) 0.217(2) 0.245(2) 0.128(10) Uani 0.348(13) 1 d D U P C 2
H32A H 0.777254 0.171703 0.278908 0.154 Uiso 0.348(13) 1 calc R . P C 2
H32B H 0.694224 0.185299 0.225655 0.154 Uiso 0.348(13) 1 calc R . P C 2
C26A C 0.960(5) -0.236(3) 0.0329(16) 0.171(16) Uani 0.652(13) 1 d D U P C 1
H26G H 0.984094 -0.180228 0.004484 0.256 Uiso 0.652(13) 1 calc GR . P C 1
H26H H 0.907875 -0.293244 0.017686 0.256 Uiso 0.652(13) 1 calc GR . P C 1
H26I H 1.042197 -0.276786 0.046267 0.256 Uiso 0.652(13) 1 calc GR . P C 1
C27A C 0.878(4) -0.173(3) 0.0797(17) 0.175(14) Uani 0.652(13) 1 d D U P C 1
H27C H 0.882147 -0.222912 0.112826 0.210 Uiso 0.652(13) 1 calc R . P C 1
H27D H 0.783475 -0.160676 0.070740 0.210 Uiso 0.652(13) 1 calc R . P C 1
C28A C 0.925(3) -0.057(2) 0.0921(12) 0.130(10) Uani 0.652(13) 1 d D U P C 1
H28C H 1.020308 -0.069103 0.100402 0.156 Uiso 0.652(13) 1 calc R . P C 1
H28D H 0.919469 -0.006499 0.059216 0.156 Uiso 0.652(13) 1 calc R . P C 1
C29A C 0.845(4) 0.005(3) 0.1393(13) 0.159(10) Uani 0.652(13) 1 d D U P C 1
H29C H 0.842518 -0.048924 0.171096 0.190 Uiso 0.652(13) 1 calc R . P C 1
H29D H 0.751540 0.024189 0.129394 0.190 Uiso 0.652(13) 1 calc R . P C 1
C30A C 0.900(4) 0.115(3) 0.1556(18) 0.163(10) Uani 0.652(13) 1 d D U P C 1
H30C H 0.890665 0.172792 0.125718 0.195 Uiso 0.652(13) 1 calc R . P C 1
H30D H 0.996114 0.097519 0.161138 0.195 Uiso 0.652(13) 1 calc R . P C 1
C31A C 0.826(5) 0.165(2) 0.2077(14) 0.158(10) Uani 0.652(13) 1 d D U P C 1
H31C H 0.739101 0.132809 0.213233 0.190 Uiso 0.652(13) 1 calc R . P C 1
H31D H 0.879201 0.139580 0.238847 0.190 Uiso 0.652(13) 1 calc R . P C 1
C32A C 0.802(5) 0.296(2) 0.2082(13) 0.147(9) Uani 0.652(13) 1 d D U P C 1
H32C H 0.753400 0.321721 0.175789 0.177 Uiso 0.652(13) 1 calc R . P C 1
H32D H 0.888986 0.328177 0.204938 0.177 Uiso 0.652(13) 1 calc R . P C 1
Hg1 Hg 0.26715(4) 0.74085(4) 0.32388(2) 0.05056(12) Uani 1 1 d . . . . .
Hg2 Hg 0.46246(4) 0.44826(3) 0.39187(2) 0.04515(11) Uani 1 1 d . . . . .
Hg3 Hg 0.37224(4) 0.72065(3) 0.48526(2) 0.04175(11) Uani 1 1 d . . . . .
Te1 Te 0.15083(9) 0.86039(9) 0.23666(4) 0.0687(3) Uani 1 1 d . . . . .
Te2 Te 0.36942(9) 0.52489(8) 0.29506(4) 0.0623(2) Uani 1 1 d . . . . .
Te3 Te 0.24209(6) 0.87128(6) 0.41442(3) 0.04299(17) Uani 1 1 d . . . . .
Te4 Te 0.58707(7) 0.23035(5) 0.40900(3) 0.04195(17) Uani 1 1 d . . . . .
Te5 Te 0.62840(6) 0.61968(5) 0.43054(3) 0.04020(16) Uani 1 1 d . . . . .
Te6 Te 0.74256(6) 0.50311(5) 0.51592(3) 0.04031(16) Uani 1 1 d . . . . .
C1 C 0.184(2) 0.7207(17) 0.1766(8) 0.107(7) Uani 1 1 d . . . . .
H1A H 0.219595 0.751295 0.141659 0.161 Uiso 1 1 calc GR . . . .
H1B H 0.098474 0.689782 0.171559 0.161 Uiso 1 1 calc GR . . . .
H1C H 0.247602 0.658451 0.189502 0.161 Uiso 1 1 calc GR . . . .


_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
C7 C8 1.510(14) . ?
C7 C6A 1.529(15) . ?
C7 C6B 1.529(16) . ?
C8 C9 1.516(14) . ?
C9 N1 1.43(2) . ?
C10 N1 1.29(2) . ?
C10 N2 1.312(16) . ?
C11 C12 1.36(3) . ?
C11 N2 1.39(2) . ?
C12 N1 1.388(16) . ?
C13 N2 1.42(2) . ?
C2A C3A 1.518(16) . ?
C3A C4A 1.512(15) . ?
C4A C5A 1.515(16) . ?
C5A C6A 1.523(16) . ?
C2B C3B 1.519(16) . ?
C3B C4B 1.517(16) . ?
C4B C5B 1.517(16) . ?
C5B C6B 1.520(16) . ?
C19 C20 1.533(14) . ?
C19 C18A 1.519(16) . ?
C19 C18B 1.528(16) . ?
C20 C21 1.503(13) . ?
C21 N3 1.487(19) . ?
C22 N3 1.332(17) . ?
C22 N4 1.306(16) . ?
C23 C24 1.32(2) . ?
C23 N4 1.382(16) . ?
C24 N3 1.368(16) . ?
C25 N4 1.431(17) . ?
C14A C15A 1.521(16) . ?
C15A C16A 1.521(16) . ?
C16A C17A 1.513(16) . ?
C17A C18A 1.526(16) . ?
C14B C15B 1.518(16) . ?
C15B C16B 1.520(16) . ?
C16B C17B 1.521(16) . ?
C17B C18B 1.513(16) . ?
C33 N5 1.51(2) . ?
C33 C32B 1.533(16) . ?
C33 C32A 1.524(15) . ?
C34 N5 1.31(2) . ?
C34 N6 1.327(19) . ?
C35 C36 1.32(3) . ?
C35 N6 1.33(2) . ?
C36 N5 1.39(2) . ?
C37 N6 1.452(19) . ?
C26B C27B 1.515(16) . ?
C27B C28B 1.529(16) . ?
C28B C29B 1.516(16) . ?
C29B C30B 1.516(16) . ?
C30B C31B 1.521(16) . ?
C31B C32B 1.522(16) . ?
C26A C27A 1.512(16) . ?
C27A C28A 1.514(16) . ?
C28A C29A 1.503(16) . ?
C29A C30A 1.510(16) . ?
C30A C31A 1.518(16) . ?
C31A C32A 1.502(16) . ?
Hg1 Te1 2.7970(10) . ?
Hg1 Te2 2.6808(10) . ?
Hg1 Te3 2.6844(9) . ?
Hg2 Te2 2.7233(10) . ?
Hg2 Te4 2.7342(7) . ?
Hg2 Te5 2.9351(8) . ?
Hg2 Te6 2.9617(9) 2_666 ?
Hg3 Te3 2.7483(8) . ?
Hg3 Te4 2.7356(9) 2_666 ?
Hg3 Te5 2.9482(8) . ?
Hg3 Te6 2.9433(8) 2_666 ?
Te1 C1 2.185(17) . ?
Te5 Te6 2.7370(10) . ?

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
C8 C7 C6A 113.0(17) . . ?
C8 C7 C6B 112(2) . . ?
C7 C8 C9 111.9(15) . . ?
N1 C9 C8 109.7(13) . . ?
N1 C10 N2 110.9(13) . . ?
C12 C11 N2 106.2(12) . . ?
C11 C12 N1 106.5(16) . . ?
C10 N1 C9 126.7(12) . . ?
C10 N1 C12 108.5(15) . . ?
C12 N1 C9 124.8(15) . . ?
C10 N2 C11 107.8(15) . . ?
C10 N2 C13 129.6(15) . . ?
C11 N2 C13 122.6(13) . . ?
C4A C3A C2A 116(2) . . ?
C3A C4A C5A 115(2) . . ?
C4A C5A C6A 115(2) . . ?
C5A C6A C7 111(2) . . ?
C4B C3B C2B 115(3) . . ?
C3B C4B C5B 115(2) . . ?
C4B C5B C6B 115(2) . . ?
C5B C6B C7 150(6) . . ?
C18A C19 C20 114.0(16) . . ?
C18B C19 C20 110.2(18) . . ?
C21 C20 C19 110.6(14) . . ?
N3 C21 C20 109.8(12) . . ?
N4 C22 N3 109.4(11) . . ?
C24 C23 N4 107.3(12) . . ?
C23 C24 N3 108.0(13) . . ?
C22 N3 C21 124.5(11) . . ?
C22 N3 C24 107.3(12) . . ?
C24 N3 C21 128.1(13) . . ?
C22 N4 C23 107.9(12) . . ?
C22 N4 C25 124.5(11) . . ?
C23 N4 C25 127.6(12) . . ?
C14A C15A C16A 111(2) . . ?
C17A C16A C15A 113(2) . . ?
C16A C17A C18A 113(2) . . ?
C19 C18A C17A 112(2) . . ?
C14B C15B C16B 115(2) . . ?
C15B C16B C17B 113(2) . . ?
C18B C17B C16B 115(2) . . ?
C17B C18B C19 117(2) . . ?
N5 C33 C32B 121(3) . . ?
N5 C33 C32A 99(2) . . ?
N5 C34 N6 109.2(15) . . ?
C36 C35 N6 108.6(17) . . ?
C35 C36 N5 106.9(17) . . ?
C34 N5 C33 124.2(16) . . ?
C34 N5 C36 107.0(15) . . ?
C36 N5 C33 128.7(16) . . ?
C34 N6 C35 108.1(15) . . ?
C34 N6 C37 126.4(13) . . ?
C35 N6 C37 125.5(14) . . ?
C26B C27B C28B 117(3) . . ?
C29B C28B C27B 115(2) . . ?
C30B C29B C28B 120(3) . . ?
C29B C30B C31B 114(2) . . ?
C30B C31B C32B 118(3) . . ?
C31B C32B C33 111(2) . . ?
C26A C27A C28A 113(2) . . ?
C29A C28A C27A 113(2) . . ?
C28A C29A C30A 113(2) . . ?
C29A C30A C31A 112(2) . . ?
C32A C31A C30A 115(2) . . ?
C31A C32A C33 114.1(18) . . ?
Te2 Hg1 Te1 111.29(3) . . ?
Te2 Hg1 Te3 137.08(3) . . ?
Te3 Hg1 Te1 111.61(3) . . ?
Te2 Hg2 Te4 124.40(3) . . ?
Te2 Hg2 Te5 108.50(3) . . ?
Te2 Hg2 Te6 111.63(3) . 2_666 ?
Te4 Hg2 Te5 108.55(2) . . ?
Te4 Hg2 Te6 106.91(3) . 2_666 ?
Te5 Hg2 Te6 92.01(2) . 2_666 ?
Te3 Hg3 Te5 109.11(3) . . ?
Te3 Hg3 Te6 108.53(2) . 2_666 ?
Te4 Hg3 Te3 125.20(2) 2_666 . ?
Te4 Hg3 Te5 108.58(2) 2_666 . ?
Te4 Hg3 Te6 108.27(3) 2_666 2_666 ?
Te6 Hg3 Te5 92.12(2) 2_666 . ?
C1 Te1 Hg1 98.4(5) . . ?
Hg1 Te2 Hg2 99.55(3) . . ?
Hg1 Te3 Hg3 100.45(3) . . ?
Hg2 Te4 Hg3 92.44(2) . 2_666 ?
Hg2 Te5 Hg3 83.26(2) . . ?
Te6 Te5 Hg2 101.77(3) . . ?
Te6 Te5 Hg3 100.71(3) . . ?
Hg3 Te6 Hg2 82.89(2) 2_666 2_666 ?
Te5 Te6 Hg2 102.96(3) . 2_666 ?
Te5 Te6 Hg3 102.03(3) . 2_666 ?

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
C7 C8 C9 N1 175.1(15) . . . . ?
C8 C7 C6A C5A 59(4) . . . . ?
C8 C7 C6B C5B 34(15) . . . . ?
C8 C9 N1 C10 -126.2(16) . . . . ?
C8 C9 N1 C12 56.5(19) . . . . ?
C11 C12 N1 C9 177.5(13) . . . . ?
C11 C12 N1 C10 -0.3(15) . . . . ?
C12 C11 N2 C10 -2.0(14) . . . . ?
C12 C11 N2 C13 -179.8(12) . . . . ?
N1 C10 N2 C11 1.9(15) . . . . ?
N1 C10 N2 C13 179.5(13) . . . . ?
N2 C10 N1 C9 -178.7(13) . . . . ?
N2 C10 N1 C12 -1.0(15) . . . . ?
N2 C11 C12 N1 1.4(14) . . . . ?
C2A C3A C4A C5A -61(6) . . . . ?
C3A C4A C5A C6A -176(4) . . . . ?
C4A C5A C6A C7 164(3) . . . . ?
C6A C7 C8 C9 154(2) . . . . ?
C2B C3B C4B C5B -151(8) . . . . ?
C3B C4B C5B C6B 62(11) . . . . ?
C4B C5B C6B C7 -126(11) . . . . ?
C6B C7 C8 C9 -149(5) . . . . ?
C19 C20 C21 N3 -177.1(15) . . . . ?
C20 C19 C18A C17A -169(4) . . . . ?
C20 C19 C18B C17B 155(6) . . . . ?
C20 C21 N3 C22 -125.7(15) . . . . ?
C20 C21 N3 C24 53(2) . . . . ?
C23 C24 N3 C21 179.6(13) . . . . ?
C23 C24 N3 C22 -1.7(15) . . . . ?
C24 C23 N4 C22 0.1(14) . . . . ?
C24 C23 N4 C25 177.0(11) . . . . ?
N3 C22 N4 C23 -1.1(13) . . . . ?
N3 C22 N4 C25 -178.2(10) . . . . ?
N4 C22 N3 C21 -179.4(11) . . . . ?
N4 C22 N3 C24 1.7(13) . . . . ?
N4 C23 C24 N3 1.0(15) . . . . ?
C14A C15A C16A C17A 180(4) . . . . ?
C15A C16A C17A C18A 67(6) . . . . ?
C16A C17A C18A C19 164(4) . . . . ?
C18A C19 C20 C21 -175(3) . . . . ?
C14B C15B C16B C17B 162(8) . . . . ?
C15B C16B C17B C18B -168(7) . . . . ?
C16B C17B C18B C19 -176(6) . . . . ?
C18B C19 C20 C21 173(4) . . . . ?
C35 C36 N5 C33 -176.8(18) . . . . ?
C35 C36 N5 C34 2(2) . . . . ?
C36 C35 N6 C34 -2(2) . . . . ?
C36 C35 N6 C37 -179.2(17) . . . . ?
N5 C33 C32B C31B -47(6) . . . . ?
N5 C33 C32A C31A 123(4) . . . . ?
N5 C34 N6 C35 2.8(18) . . . . ?
N5 C34 N6 C37 -179.7(13) . . . . ?
N6 C34 N5 C33 175.9(14) . . . . ?
N6 C34 N5 C36 -2.8(18) . . . . ?
N6 C35 C36 N5 0(3) . . . . ?
C26B C27B C28B C29B 158(8) . . . . ?
C27B C28B C29B C30B 159(9) . . . . ?
C28B C29B C30B C31B -139(8) . . . . ?
C29B C30B C31B C32B -142(6) . . . . ?
C30B C31B C32B C33 -144(6) . . . . ?
C32B C33 N5 C34 -87(3) . . . . ?
C32B C33 N5 C36 91(3) . . . . ?
C26A C27A C28A C29A -179(4) . . . . ?
C27A C28A C29A C30A 174(4) . . . . ?
C28A C29A C30A C31A -173(4) . . . . ?
C29A C30A C31A C32A -141(4) . . . . ?
C30A C31A C32A C33 177(3) . . . . ?
C32A C33 N5 C34 -137(2) . . . . ?
C32A C33 N5 C36 41(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




# start Validation Reply Form
_vrf_PLAT342_cdx109              
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PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02429 Ang.  
RESPONSE: In order to minimize twinning issues caused by the extensively layered crystals, 
a very thin specimen was used for the diffraction experiment. Additionally, reflections 
at higher angles were relatively weak, most likely due to heavy disorder of the 
octyl side chains of the imidazolium cations.
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# end Validation Reply Form
