#------------------------------------------------------------------------------
#$Date: 2020-09-06 13:16:56 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/76/7157608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7157608
loop_
_publ_author_name
'Cera, Gianpiero'
'Balestri, Davide'
'Bazzoni, Margherita'
'Marchiò, Luciano'
'Secchi, Andrea'
'Arduini, Arturo'
_publ_section_title
;
 Trisulfonamide calix[6]arene-catalysed Michael addition to nitroalkenes.
;
_journal_issue                   32
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6241
_journal_page_last               6246
_journal_paper_doi               10.1039/d0ob01319f
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C90 H111 N3 O15 S3, 3(H2 O)'
_chemical_formula_sum            'C90 H117 N3 O18 S3'
_chemical_formula_weight         1625.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-12 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                74.481(2)
_cell_angle_beta                 69.188(2)
_cell_angle_gamma                67.602(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5420(6)
_cell_length_b                   16.5195(6)
_cell_length_c                   20.2175(7)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      69.16
_cell_measurement_theta_min      2.93
_cell_volume                     4433.3(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 PhotonII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36476
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.199
_diffrn_reflns_theta_min         3.208
_diffrn_source                   microfocus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0933 before and 0.0719 after correction. The Ratio of minimum to maximum transmission is 0.7933. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16505
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0698
_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)+(0.0674P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7234
_reflns_number_total             16505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob01319f2.cif
_cod_data_source_block           cu_jf11bis_0m_db_ok
_cod_depositor_comments          'Adding full bibliography for 7157608.cif.'
_cod_database_code               7157608
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.914
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1S2-H1S2
 0.9 with sigma of 0.02
 N1S1-H1S1
 0.9 with sigma of 0.02
 O1W3-H1WA = O1W3-H1WB
 0.9 with sigma of 0.02
 O1W2-H1WF = O1W2-H1WE
 0.9 with sigma of 0.02
 O2E2-C8E = O2E2-C8E2 = C8E2-C9E2 = C8E-C9E
 1.4 with sigma of 0.02
 H1WA-H1WB
 1.4 with sigma of 0.04
 H1WF-H1WE
 1.4 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C8E2 \\sim C9E2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C8E \\sim C9E: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C9E) \\sim Ueq, Uanis(C8E) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C8E2) \\sim Ueq, Uanis(C9E2) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
4. Others
 Sof(C8E)=Sof(H8EG)=Sof(H8EH)=Sof(C9E)=Sof(H9EJ)=Sof(H9EK)=Sof(H9EL)=1-FVAR(1)
 Sof(C9E2)=Sof(H9EG)=Sof(H9EH)=Sof(H9EI)=Sof(C8E2)=Sof(H8EE)=Sof(H8EF)=FVAR(1)
 Fixed X: H1WA(0.544089) H1WB(0.523141) H1WC(0.49032) H1WD(0.576009) H1WE(-
 0.27562) H1WF(-0.264491)
 Fixed Y: H1WA(0.34962) H1WB(0.44218) H1WC(0.339449) H1WD(0.259749)
 H1WE(0.473459) H1WF(0.38377)
 Fixed Z: H1WA(0.21152) H1WB(0.21877) H1WC(-0.087191) H1WD(-0.099431) H1WE(-
 0.01476) H1WF(0.002429)
5.a Riding coordinates:
 N1S3(H1S3)
5.b Secondary CH2 refined with riding coordinates:
 C4ME(H4MA,H4MB), C6ME(H6MA,H6MB), C1ME(H1MA,H1MB), C6E1(H6EA,H6EB), C3ME(H3MA,
 H3MB), C5ME(H5MA,H5MB), C2ME(H2MA,H2MB), C6E2(H6EC,H6ED), C6E3(H6EE,H6EF),
 C7E1(H7EA,H7EB), C7E2(H7EC,H7ED), C7E3(H7EE,H7EF), C8E1(H8EA,H8EB), C8E3(H8EC,
 H8ED), C8E2(H8EE,H8EF), C8E(H8EG,H8EH)
5.c Aromatic/amide H refined with riding coordinates:
 C1M3(H1M3), C5E2(H5E2), C5M1(H5M1), C5M3(H5M3), C5M2(H5M2), C5E3(H5E3),
 C5E1(H5E1), C1M1(H1M1), C1E1(H1E1), C1E2(H1E2), C1M2(H1M2), C1E3(H1E3),
 C1S3(H1SA), C1S1(H1SB), C5S3(H5S3), C2S1(H2S1), C4S2(H4S2), C2S3(H2S3),
 C4S1(H4S1), C5S2(H5S2), C5S1(H5S1), C2S2(H2S2), C1S2(H1SC), C4S3(H4S3)
5.d Idealised Me refined as rotating group:
 C1MT(H1MC,H1MD,H1ME), C2MT(H2MC,H2MD,H2ME), C3MT(H3MC,H3MD,H3ME), C8M2(H8MA,
 H8MB,H8MC), C8M1(H8MD,H8ME,H8MF), C7M2(H7MA,H7MB,H7MC), C7M3(H7MD,H7ME,H7MF),
 C6S1(H6SA,H6SB,H6SC), C6S2(H6SD,H6SE,H6SF), C9M1(H9MA,H9MB,H9MC), C9E1(H9EA,
 H9EB,H9EC), C9M2(H9MD,H9ME,H9MF), C8M3(H8MG,H8MH,H8MI), C7M1(H7MG,H7MH,H7MI),
 C9M3(H9MG,H9MH,H9MI), C6S3(H6SG,H6SH,H6SI), C9E3(H9ED,H9EE,H9EF), C9E2(H9EG,
 H9EH,H9EI), C9E(H9EJ,H9EK,H9EL)
;
_olex2_exptl_crystal_mounting_method Cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1S2 S -0.31846(8) 0.54683(9) 0.17815(7) 0.0711(3) Uani 1 1 d . . . . .
S1S3 S 0.32950(9) 0.53983(8) 0.37443(8) 0.0741(4) Uani 1 1 d . . . . .
S1S1 S 0.65031(10) 0.21590(9) 0.08024(7) 0.0750(4) Uani 1 1 d . . . . .
O1M2 O 0.05633(18) 0.44276(18) 0.26535(15) 0.0548(7) Uani 1 1 d . . . . .
O1E3 O 0.04225(19) 0.30052(19) 0.45374(14) 0.0553(7) Uani 1 1 d . . . . .
O1M1 O 0.29247(19) 0.1932(2) -0.01946(15) 0.0568(7) Uani 1 1 d . . . . .
O1E2 O 0.16680(19) 0.4184(2) 0.06590(15) 0.0600(7) Uani 1 1 d . . . . .
O1E1 O 0.39179(19) -0.06456(19) 0.19947(16) 0.0570(7) Uani 1 1 d . . . . .
O1M3 O 0.29727(19) 0.0874(2) 0.32717(17) 0.0632(8) Uani 1 1 d . . . . .
O2E1 O 0.3336(2) -0.2042(2) 0.18517(18) 0.0730(9) Uani 1 1 d . . . . .
O2S2 O -0.3200(2) 0.6301(3) 0.1870(2) 0.0853(10) Uani 1 1 d . . . . .
O2S1 O 0.6287(3) 0.2268(3) 0.15306(19) 0.0873(10) Uani 1 1 d . . . . .
O1S3 O 0.2366(2) 0.5939(2) 0.4088(2) 0.0947(12) Uani 1 1 d . . . . .
O1S2 O -0.4034(2) 0.5409(3) 0.1693(2) 0.0875(11) Uani 1 1 d . . . . .
O1S1 O 0.6756(3) 0.2841(3) 0.0244(2) 0.0897(11) Uani 1 1 d . . . . .
N1S2 N -0.2311(3) 0.5119(3) 0.1096(2) 0.0636(10) Uani 1 1 d D . . . .
N1S3 N 0.3133(3) 0.4827(3) 0.3286(2) 0.0630(9) Uani 1 1 d . . . . .
H1S3 H 0.3692 0.4469 0.3069 0.076 Uiso 1 1 d R . . . .
O2S3 O 0.4019(3) 0.5783(3) 0.3259(2) 0.0929(12) Uani 1 1 d . . . . .
N1S1 N 0.5596(3) 0.2049(3) 0.0667(2) 0.0671(10) Uani 1 1 d D . . . .
O2E3 O 0.0357(3) 0.1401(3) 0.5565(2) 0.0937(12) Uani 1 1 d . . . . .
O1W3 O 0.5076(3) 0.3918(3) 0.2414(2) 0.0950(11) Uani 1 1 d D . . . .
H1WA H 0.5441 0.3496 0.2115 0.143 Uiso 1 1 d DR . . . .
H1WB H 0.5231 0.4422 0.2188 0.143 Uiso 1 1 d DR . . . .
C3E3 C 0.1077(3) 0.3473(3) 0.4242(2) 0.0512(10) Uani 1 1 d . . . . .
C3M2 C -0.0031(3) 0.5283(3) 0.2750(2) 0.0470(9) Uani 1 1 d . . . . .
C2M1 C 0.2639(3) 0.0860(3) 0.0848(2) 0.0516(10) Uani 1 1 d . . . . .
O1W1 O 0.5233(3) 0.2845(3) -0.0681(2) 0.0945(11) Uani 1 1 d . . . . .
H1WC H 0.4903 0.3394 -0.0872 0.142 Uiso 1 1 d R . . . .
H1WD H 0.5760 0.2597 -0.0994 0.142 Uiso 1 1 d R . . . .
C4E3 C 0.0757(3) 0.4377(3) 0.4035(2) 0.0520(10) Uani 1 1 d . . . . .
C2E3 C 0.2069(3) 0.2988(3) 0.4116(2) 0.0512(10) Uani 1 1 d . . . . .
C2E1 C 0.4284(3) 0.0458(3) 0.0992(2) 0.0508(10) Uani 1 1 d . . . . .
C3E2 C 0.0673(3) 0.4366(3) 0.0837(2) 0.0509(10) Uani 1 1 d . . . . .
C3M1 C 0.2294(3) 0.1656(3) 0.0443(2) 0.0507(10) Uani 1 1 d . . . . .
C2M3 C 0.4619(3) 0.0418(3) 0.3279(2) 0.0524(10) Uani 1 1 d . . . . .
O2E2 O 0.3281(3) 0.4332(3) 0.0885(3) 0.1019(13) Uani 1 1 d D . . . .
C4M1 C 0.1341(3) 0.2227(3) 0.0660(2) 0.0529(10) Uani 1 1 d . . . . .
C3M3 C 0.3673(3) 0.0936(3) 0.3523(2) 0.0537(10) Uani 1 1 d . . . . .
C4M2 C -0.0477(3) 0.5524(3) 0.3435(2) 0.0502(9) Uani 1 1 d . . . . .
C4E2 C 0.0053(3) 0.5093(3) 0.1185(2) 0.0509(10) Uani 1 1 d . . . . .
C1M3 C 0.5330(3) 0.0506(3) 0.3498(2) 0.0554(10) Uani 1 1 d . . . . .
H1M3 H 0.5989 0.0172 0.3313 0.066 Uiso 1 1 calc R . . . .
C5E2 C -0.0935(3) 0.5332(3) 0.1284(2) 0.0529(10) Uani 1 1 d . . . . .
H5E2 H -0.1364 0.5828 0.1516 0.064 Uiso 1 1 calc R . . . .
C4M3 C 0.3400(3) 0.1487(3) 0.4026(2) 0.0553(10) Uani 1 1 d . . . . .
O1W2 O -0.2592(3) 0.4274(3) 0.0192(2) 0.1020(13) Uani 1 1 d D . . . .
H1WE H -0.2756 0.4735 -0.0148 0.153 Uiso 1 1 d DR . . . .
H1WF H -0.2645 0.3838 0.0024 0.153 Uiso 1 1 d DR . . . .
C5M1 C 0.0745(3) 0.1938(3) 0.1306(2) 0.0548(10) Uani 1 1 d . . . . .
H5M1 H 0.0097 0.2312 0.1467 0.066 Uiso 1 1 calc R . . . .
C3E1 C 0.4388(3) -0.0006(3) 0.1657(2) 0.0506(10) Uani 1 1 d . . . . .
C5M3 C 0.4132(3) 0.1518(3) 0.4257(2) 0.0574(11) Uani 1 1 d . . . . .
H5M3 H 0.3955 0.1864 0.4621 0.069 Uiso 1 1 calc R . . . .
C5M2 C -0.1054(3) 0.6399(3) 0.3490(2) 0.0554(10) Uani 1 1 d . . . . .
H5M2 H -0.1375 0.6563 0.3954 0.067 Uiso 1 1 calc R . . . .
C0E1 C 0.5199(3) 0.1339(3) 0.1025(2) 0.0598(11) Uani 1 1 d . . . . .
C0M3 C 0.5103(3) 0.1067(3) 0.3980(2) 0.0524(10) Uani 1 1 d . . . . .
C0E3 C 0.2427(3) 0.4359(3) 0.3619(2) 0.0556(10) Uani 1 1 d . . . . .
C0M2 C -0.1184(3) 0.7045(3) 0.2898(2) 0.0565(10) Uani 1 1 d . . . . .
C5E3 C 0.1441(3) 0.4830(3) 0.3723(2) 0.0550(10) Uani 1 1 d . . . . .
H5E3 H 0.1234 0.5454 0.3582 0.066 Uiso 1 1 calc R . . . .
C4ME C -0.0311(3) 0.4877(3) 0.4094(2) 0.0557(10) Uani 1 1 d . . . . .
H4MA H -0.0654 0.4444 0.4187 0.067 Uiso 1 1 calc R . . . .
H4MB H -0.0596 0.5201 0.4508 0.067 Uiso 1 1 calc R . . . .
C4E1 C 0.4863(3) 0.0209(3) 0.2026(2) 0.0502(10) Uani 1 1 d . . . . .
C2M2 C -0.0102(3) 0.5907(3) 0.2142(2) 0.0504(9) Uani 1 1 d . . . . .
C2E2 C 0.0314(3) 0.3871(3) 0.0603(2) 0.0541(10) Uani 1 1 d . . . . .
C0M1 C 0.1049(3) 0.1132(3) 0.1729(2) 0.0536(10) Uani 1 1 d . . . . .
C5E1 C 0.5268(3) 0.0874(3) 0.1698(2) 0.0562(10) Uani 1 1 d . . . . .
H5E1 H 0.5605 0.1019 0.1937 0.067 Uiso 1 1 calc R . . . .
C6ME C 0.4875(3) -0.0226(3) 0.2780(2) 0.0557(10) Uani 1 1 d . . . . .
H6MA H 0.5530 -0.0652 0.2771 0.067 Uiso 1 1 calc R . . . .
H6MB H 0.4410 -0.0565 0.2972 0.067 Uiso 1 1 calc R . . . .
C0E2 C -0.1305(3) 0.4856(3) 0.1047(2) 0.0547(10) Uani 1 1 d . . . . .
C1M1 C 0.2008(3) 0.0599(3) 0.1492(2) 0.0547(10) Uani 1 1 d . . . . .
H1M1 H 0.2239 0.0048 0.1774 0.066 Uiso 1 1 calc R . . . .
C1E1 C 0.4695(3) 0.1129(3) 0.0681(2) 0.0564(10) Uani 1 1 d . . . . .
H1E1 H 0.4632 0.1452 0.0226 0.068 Uiso 1 1 calc R . . . .
C1E2 C -0.0681(3) 0.4123(3) 0.0715(2) 0.0582(11) Uani 1 1 d . . . . .
H1E2 H -0.0939 0.3790 0.0563 0.070 Uiso 1 1 calc R . . . .
C1ME C 0.3686(3) 0.0277(3) 0.0628(2) 0.0548(10) Uani 1 1 d . . . . .
H1MA H 0.3956 0.0396 0.0102 0.066 Uiso 1 1 calc R . . . .
H1MB H 0.3719 -0.0354 0.0764 0.066 Uiso 1 1 calc R . . . .
C1M2 C -0.0673(3) 0.6774(3) 0.2228(2) 0.0564(10) Uani 1 1 d . . . . .
H1M2 H -0.0719 0.7204 0.1811 0.068 Uiso 1 1 calc R . . . .
C6M1 C 0.0351(3) 0.0831(3) 0.2435(3) 0.0660(12) Uani 1 1 d . . . . .
C6E1 C 0.4540(3) -0.1541(3) 0.1923(3) 0.0630(11) Uani 1 1 d . . . . .
H6EA H 0.5064 -0.1694 0.2149 0.076 Uiso 1 1 calc R . . . .
H6EB H 0.4841 -0.1604 0.1411 0.076 Uiso 1 1 calc R . . . .
C1E3 C 0.2725(3) 0.3454(3) 0.3803(2) 0.0575(11) Uani 1 1 d . . . . .
H1E3 H 0.3400 0.3139 0.3712 0.069 Uiso 1 1 calc R . . . .
C3ME C 0.0450(3) 0.5654(3) 0.1406(2) 0.0566(10) Uani 1 1 d . . . . .
H3MA H 0.1136 0.5324 0.1393 0.068 Uiso 1 1 calc R . . . .
H3MB H 0.0437 0.6201 0.1052 0.068 Uiso 1 1 calc R . . . .
C5ME C 0.2353(3) 0.1989(3) 0.4339(3) 0.0616(11) Uani 1 1 d . . . . .
H5MA H 0.2202 0.1860 0.4867 0.074 Uiso 1 1 calc R . . . .
H5MB H 0.1945 0.1765 0.4200 0.074 Uiso 1 1 calc R . . . .
C2ME C 0.0996(3) 0.3109(3) 0.0204(2) 0.0568(10) Uani 1 1 d . . . . .
H2MA H 0.1573 0.3276 -0.0117 0.068 Uiso 1 1 calc R . . . .
H2MB H 0.0668 0.3029 -0.0102 0.068 Uiso 1 1 calc R . . . .
C6M3 C 0.5875(3) 0.1224(3) 0.4193(3) 0.0622(11) Uani 1 1 d . . . . .
C0S3 C 0.3785(3) 0.4668(3) 0.4421(3) 0.0680(12) Uani 1 1 d . . . . .
C1MT C 0.2837(3) 0.1764(4) -0.0823(2) 0.0694(13) Uani 1 1 d . . . . .
H1MC H 0.3203 0.2071 -0.1249 0.104 Uiso 1 1 calc GR . . . .
H1MD H 0.2151 0.1981 -0.0812 0.104 Uiso 1 1 calc GR . . . .
H1ME H 0.3097 0.1126 -0.0838 0.104 Uiso 1 1 calc GR . . . .
C6M2 C -0.1780(3) 0.8014(3) 0.2965(3) 0.0677(13) Uani 1 1 d . . . . .
C0S2 C -0.2885(3) 0.4706(4) 0.2516(3) 0.0693(13) Uani 1 1 d . . . . .
C6E2 C 0.2150(3) 0.3571(3) 0.1169(3) 0.0628(12) Uani 1 1 d . . . . .
H6EC H 0.2089 0.2980 0.1225 0.075 Uiso 1 1 calc R . . . .
H6ED H 0.1851 0.3777 0.1641 0.075 Uiso 1 1 calc R . . . .
C2MT C 0.0062(3) 0.3789(3) 0.2821(3) 0.0662(12) Uani 1 1 d . . . . .
H2MC H -0.0431 0.4007 0.2563 0.099 Uiso 1 1 calc GR . . . .
H2MD H -0.0253 0.3701 0.3338 0.099 Uiso 1 1 calc GR . . . .
H2ME H 0.0528 0.3224 0.2676 0.099 Uiso 1 1 calc GR . . . .
C6E3 C 0.0019(3) 0.2968(4) 0.5303(2) 0.0721(13) Uani 1 1 d . . . . .
H6EE H -0.0492 0.3537 0.5413 0.087 Uiso 1 1 calc R . . . .
H6EF H 0.0534 0.2880 0.5520 0.087 Uiso 1 1 calc R . . . .
C1S3 C 0.4759(3) 0.4475(3) 0.4362(3) 0.0726(13) Uani 1 1 d . . . . .
H1SA H 0.5171 0.4712 0.3946 0.087 Uiso 1 1 calc R . . . .
C3MT C 0.2679(3) 0.1605(3) 0.2740(3) 0.0712(13) Uani 1 1 d . . . . .
H3MC H 0.3254 0.1740 0.2394 0.107 Uiso 1 1 calc GR . . . .
H3MD H 0.2244 0.2125 0.2970 0.107 Uiso 1 1 calc GR . . . .
H3ME H 0.2339 0.1449 0.2491 0.107 Uiso 1 1 calc GR . . . .
C7E1 C 0.3939(4) -0.2141(3) 0.2284(3) 0.0718(13) Uani 1 1 d . . . . .
H7EA H 0.4364 -0.2763 0.2343 0.086 Uiso 1 1 calc R . . . .
H7EB H 0.3530 -0.1988 0.2764 0.086 Uiso 1 1 calc R . . . .
C3S3 C 0.4554(4) 0.3561(4) 0.5531(3) 0.0786(15) Uani 1 1 d . . . . .
C0S1 C 0.7446(3) 0.1155(4) 0.0666(3) 0.0724(13) Uani 1 1 d . . . . .
C1S1 C 0.7692(4) 0.0784(4) 0.0060(3) 0.0760(14) Uani 1 1 d . . . . .
H1SB H 0.7333 0.1067 -0.0280 0.091 Uiso 1 1 calc R . . . .
C5S3 C 0.3211(4) 0.4289(4) 0.5025(3) 0.0790(14) Uani 1 1 d . . . . .
H5S3 H 0.2549 0.4405 0.5062 0.095 Uiso 1 1 calc R . . . .
C7E2 C 0.3170(4) 0.3516(4) 0.0910(3) 0.0828(15) Uani 1 1 d . . . . .
H7EC H 0.3526 0.3052 0.1231 0.099 Uiso 1 1 calc R . . . .
H7ED H 0.3453 0.3346 0.0426 0.099 Uiso 1 1 calc R . . . .
C2S1 C 0.8451(4) 0.0008(4) -0.0058(3) 0.0790(15) Uani 1 1 d . . . . .
H2S1 H 0.8603 -0.0234 -0.0477 0.095 Uiso 1 1 calc R . . . .
C4S2 C -0.2421(4) 0.3197(4) 0.3111(3) 0.0810(15) Uani 1 1 d . . . . .
H4S2 H -0.2286 0.2583 0.3119 0.097 Uiso 1 1 calc R . . . .
C8M2 C -0.2340(3) 0.8416(4) 0.2404(3) 0.0804(15) Uani 1 1 d . . . . .
H8MA H -0.1884 0.8360 0.1925 0.121 Uiso 1 1 calc GR . . . .
H8MB H -0.2694 0.9043 0.2441 0.121 Uiso 1 1 calc GR . . . .
H8MC H -0.2800 0.8101 0.2489 0.121 Uiso 1 1 calc GR . . . .
C2S3 C 0.5122(4) 0.3924(4) 0.4927(3) 0.0784(15) Uani 1 1 d . . . . .
H2S3 H 0.5786 0.3797 0.4890 0.094 Uiso 1 1 calc R . . . .
C4S1 C 0.8749(4) -0.0043(4) 0.1024(3) 0.0808(15) Uani 1 1 d . . . . .
H4S1 H 0.9116 -0.0319 0.1359 0.097 Uiso 1 1 calc R . . . .
C3S2 C -0.2339(3) 0.3476(4) 0.3672(3) 0.0813(16) Uani 1 1 d . . . . .
C5S2 C -0.2699(3) 0.3809(4) 0.2538(3) 0.0787(14) Uani 1 1 d . . . . .
H5S2 H -0.2762 0.3611 0.2162 0.094 Uiso 1 1 calc R . . . .
C3S1 C 0.9001(4) -0.0429(4) 0.0421(3) 0.0771(14) Uani 1 1 d . . . . .
C7E3 C -0.0400(4) 0.2235(4) 0.5616(3) 0.0863(16) Uani 1 1 d . . . . .
H7EE H -0.0767 0.2279 0.6125 0.104 Uiso 1 1 calc R . . . .
H7EF H -0.0855 0.2279 0.5358 0.104 Uiso 1 1 calc R . . . .
C5S1 C 0.7976(4) 0.0736(4) 0.1155(3) 0.0805(15) Uani 1 1 d . . . . .
H5S1 H 0.7814 0.0976 0.1577 0.097 Uiso 1 1 calc R . . . .
C2S2 C -0.2522(4) 0.4354(5) 0.3638(3) 0.0931(18) Uani 1 1 d . . . . .
H2S2 H -0.2471 0.4551 0.4019 0.112 Uiso 1 1 calc R . . . .
C1S2 C -0.2786(4) 0.4983(4) 0.3064(3) 0.0897(17) Uani 1 1 d . . . . .
H1SC H -0.2895 0.5592 0.3052 0.108 Uiso 1 1 calc R . . . .
C4S3 C 0.3585(4) 0.3752(4) 0.5567(3) 0.0881(16) Uani 1 1 d . . . . .
H4S3 H 0.3176 0.3503 0.5976 0.106 Uiso 1 1 calc R . . . .
C8M1 C 0.0030(4) 0.1476(4) 0.2959(3) 0.0927(17) Uani 1 1 d . . . . .
H8MD H 0.0599 0.1472 0.3068 0.139 Uiso 1 1 calc GR . . . .
H8ME H -0.0426 0.1296 0.3402 0.139 Uiso 1 1 calc GR . . . .
H8MF H -0.0287 0.2075 0.2744 0.139 Uiso 1 1 calc GR . . . .
C7M2 C -0.1092(4) 0.8523(4) 0.2846(4) 0.0923(18) Uani 1 1 d . . . . .
H7MA H -0.0787 0.8313 0.3236 0.139 Uiso 1 1 calc GR . . . .
H7MB H -0.1456 0.9156 0.2837 0.139 Uiso 1 1 calc GR . . . .
H7MC H -0.0590 0.8428 0.2388 0.139 Uiso 1 1 calc GR . . . .
C8E1 C 0.2640(4) -0.2513(4) 0.2205(3) 0.0906(16) Uani 1 1 d . . . . .
H8EA H 0.2226 -0.2299 0.2665 0.109 Uiso 1 1 calc R . . . .
H8EB H 0.2984 -0.3154 0.2310 0.109 Uiso 1 1 calc R . . . .
C7M3 C 0.5701(5) 0.0997(5) 0.4997(3) 0.109(2) Uani 1 1 d . . . . .
H7MD H 0.5012 0.1265 0.5235 0.164 Uiso 1 1 calc GR . . . .
H7ME H 0.6094 0.1228 0.5139 0.164 Uiso 1 1 calc GR . . . .
H7MF H 0.5884 0.0353 0.5136 0.164 Uiso 1 1 calc GR . . . .
C6S1 C 0.9815(4) -0.1275(4) 0.0298(4) 0.0968(18) Uani 1 1 d . . . . .
H6SA H 0.9654 -0.1755 0.0673 0.145 Uiso 1 1 calc GR . . . .
H6SB H 1.0409 -0.1211 0.0313 0.145 Uiso 1 1 calc GR . . . .
H6SC H 0.9916 -0.1413 -0.0171 0.145 Uiso 1 1 calc GR . . . .
C6S2 C -0.2026(4) 0.2819(5) 0.4292(3) 0.103(2) Uani 1 1 d . . . . .
H6SD H -0.2362 0.2376 0.4445 0.155 Uiso 1 1 calc GR . . . .
H6SE H -0.2191 0.3132 0.4692 0.155 Uiso 1 1 calc GR . . . .
H6SF H -0.1323 0.2525 0.4142 0.155 Uiso 1 1 calc GR . . . .
C9M1 C -0.0554(5) 0.0852(6) 0.2277(4) 0.119(2) Uani 1 1 d . . . . .
H9MA H -0.0871 0.1454 0.2068 0.179 Uiso 1 1 calc GR . . . .
H9MB H -0.1006 0.0673 0.2724 0.179 Uiso 1 1 calc GR . . . .
H9MC H -0.0363 0.0443 0.1940 0.179 Uiso 1 1 calc GR . . . .
C9E1 C 0.2027(4) -0.2371(5) 0.1739(4) 0.108(2) Uani 1 1 d . . . . .
H9EA H 0.2440 -0.2577 0.1282 0.163 Uiso 1 1 calc GR . . . .
H9EB H 0.1669 -0.1739 0.1651 0.163 Uiso 1 1 calc GR . . . .
H9EC H 0.1566 -0.2705 0.1975 0.163 Uiso 1 1 calc GR . . . .
C9M2 C -0.2519(5) 0.8115(4) 0.3694(3) 0.119(3) Uani 1 1 d . . . . .
H9MD H -0.2980 0.7807 0.3764 0.179 Uiso 1 1 calc GR . . . .
H9ME H -0.2869 0.8745 0.3722 0.179 Uiso 1 1 calc GR . . . .
H9MF H -0.2184 0.7858 0.4068 0.179 Uiso 1 1 calc GR . . . .
C8E3 C 0.0457(5) 0.0968(5) 0.5004(4) 0.108(2) Uani 1 1 d . . . . .
H8EC H 0.0559 0.1366 0.4540 0.129 Uiso 1 1 calc R . . . .
H8ED H -0.0141 0.0825 0.5093 0.129 Uiso 1 1 calc R . . . .
C8M3 C 0.5727(4) 0.2227(4) 0.4020(4) 0.1006(19) Uani 1 1 d . . . . .
H8MG H 0.5865 0.2414 0.3501 0.151 Uiso 1 1 calc GR . . . .
H8MH H 0.6167 0.2354 0.4196 0.151 Uiso 1 1 calc GR . . . .
H8MI H 0.5054 0.2549 0.4254 0.151 Uiso 1 1 calc GR . . . .
C7M1 C 0.0799(5) -0.0078(5) 0.2778(4) 0.128(3) Uani 1 1 d . . . . .
H7MG H 0.1027 -0.0495 0.2440 0.192 Uiso 1 1 calc GR . . . .
H7MH H 0.0316 -0.0250 0.3206 0.192 Uiso 1 1 calc GR . . . .
H7MI H 0.1349 -0.0090 0.2915 0.192 Uiso 1 1 calc GR . . . .
C9M3 C 0.6868(4) 0.0754(6) 0.3805(5) 0.142(4) Uani 1 1 d . . . . .
H9MG H 0.7003 0.0115 0.3965 0.214 Uiso 1 1 calc GR . . . .
H9MH H 0.7329 0.0949 0.3899 0.214 Uiso 1 1 calc GR . . . .
H9MI H 0.6936 0.0884 0.3290 0.214 Uiso 1 1 calc GR . . . .
C6S3 C 0.4966(5) 0.2982(5) 0.6136(4) 0.110(2) Uani 1 1 d . . . . .
H6SG H 0.5624 0.2596 0.5938 0.166 Uiso 1 1 calc GR . . . .
H6SH H 0.4554 0.2617 0.6433 0.166 Uiso 1 1 calc GR . . . .
H6SI H 0.4988 0.3355 0.6430 0.166 Uiso 1 1 calc GR . . . .
C9E3 C 0.1307(5) 0.0135(5) 0.4976(5) 0.126(3) Uani 1 1 d . . . . .
H9ED H 0.1374 -0.0168 0.4596 0.189 Uiso 1 1 calc GR . . . .
H9EE H 0.1204 -0.0255 0.5437 0.189 Uiso 1 1 calc GR . . . .
H9EF H 0.1900 0.0282 0.4877 0.189 Uiso 1 1 calc GR . . . .
C9E2 C 0.4228(17) 0.5170(14) 0.0915(19) 0.131(8) Uani 0.45(3) 1 d D U P A 1
H9EG H 0.4849 0.5078 0.0990 0.197 Uiso 0.45(3) 1 calc GR . P A 1
H9EH H 0.3695 0.5438 0.1310 0.197 Uiso 0.45(3) 1 calc GR . P A 1
H9EI H 0.4179 0.5563 0.0462 0.197 Uiso 0.45(3) 1 calc GR . P A 1
C8E2 C 0.4169(16) 0.4342(12) 0.0891(19) 0.124(8) Uani 0.45(3) 1 d D U P A 1
H8EE H 0.4665 0.4116 0.0457 0.148 Uiso 0.45(3) 1 calc R . P A 1
H8EF H 0.4343 0.3921 0.1310 0.148 Uiso 0.45(3) 1 calc R . P A 1
C8E C 0.341(3) 0.4488(12) 0.1450(13) 0.159(10) Uani 0.55(3) 1 d D U P A 2
H8EG H 0.3935 0.3985 0.1605 0.190 Uiso 0.55(3) 1 calc R . P A 2
H8EH H 0.2806 0.4547 0.1852 0.190 Uiso 0.55(3) 1 calc R . P A 2
C9E C 0.366(3) 0.5302(15) 0.1266(14) 0.172(10) Uani 0.55(3) 1 d D U P A 2
H9EJ H 0.3968 0.5408 0.0749 0.259 Uiso 0.55(3) 1 calc GR . P A 2
H9EK H 0.4119 0.5243 0.1523 0.259 Uiso 0.55(3) 1 calc GR . P A 2
H9EL H 0.3075 0.5801 0.1402 0.259 Uiso 0.55(3) 1 calc GR . P A 2
H1S1 H 0.553(5) 0.238(5) 0.024(2) 0.15(3) Uiso 1 1 d D . . . .
H1S2 H -0.239(4) 0.471(3) 0.093(3) 0.10(2) Uiso 1 1 d D . . . .
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'
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
O2S2 S1S2 O1S2 118.6(2) . . ?
O2S2 S1S2 N1S2 110.4(2) . . ?
O2S2 S1S2 C0S2 106.8(2) . . ?
O1S2 S1S2 N1S2 105.5(2) . . ?
O1S2 S1S2 C0S2 109.8(2) . . ?
N1S2 S1S2 C0S2 105.0(2) . . ?
O1S3 S1S3 N1S3 107.1(2) . . ?
O1S3 S1S3 O2S3 120.8(3) . . ?
O1S3 S1S3 C0S3 106.8(3) . . ?
N1S3 S1S3 C0S3 108.4(2) . . ?
O2S3 S1S3 N1S3 105.8(2) . . ?
O2S3 S1S3 C0S3 107.4(2) . . ?
O2S1 S1S1 N1S1 110.9(2) . . ?
O2S1 S1S1 C0S1 107.3(2) . . ?
O1S1 S1S1 O2S1 118.5(2) . . ?
O1S1 S1S1 N1S1 104.7(2) . . ?
O1S1 S1S1 C0S1 108.8(3) . . ?
N1S1 S1S1 C0S1 105.8(2) . . ?
C3M2 O1M2 C2MT 115.1(3) . . ?
C3E3 O1E3 C6E3 113.5(3) . . ?
C3M1 O1M1 C1MT 113.9(3) . . ?
C3E2 O1E2 C6E2 116.8(3) . . ?
C3E1 O1E1 C6E1 114.1(3) . . ?
C3M3 O1M3 C3MT 113.5(3) . . ?
C7E1 O2E1 C8E1 112.2(4) . . ?
C0E2 N1S2 S1S2 124.5(3) . . ?
C0E3 N1S3 S1S3 119.9(3) . . ?
C0E1 N1S1 S1S1 124.4(3) . . ?
C7E3 O2E3 C8E3 114.3(4) . . ?
O1E3 C3E3 C2E3 117.7(4) . . ?
C4E3 C3E3 O1E3 120.3(3) . . ?
C4E3 C3E3 C2E3 121.9(4) . . ?
O1M2 C3M2 C4M2 121.2(4) . . ?
O1M2 C3M2 C2M2 117.4(3) . . ?
C2M2 C3M2 C4M2 121.2(3) . . ?
C3M1 C2M1 C1M1 118.7(3) . . ?
C3M1 C2M1 C1ME 121.8(4) . . ?
C1M1 C2M1 C1ME 119.5(4) . . ?
C3E3 C4E3 C5E3 118.9(3) . . ?
C3E3 C4E3 C4ME 121.2(4) . . ?
C5E3 C4E3 C4ME 119.7(4) . . ?
C3E3 C2E3 C5ME 118.1(4) . . ?
C1E3 C2E3 C3E3 117.7(4) . . ?
C1E3 C2E3 C5ME 124.2(3) . . ?
C3E1 C2E1 C1ME 121.4(4) . . ?
C1E1 C2E1 C3E1 118.5(4) . . ?
C1E1 C2E1 C1ME 120.1(4) . . ?
O1E2 C3E2 C4E2 119.4(4) . . ?
O1E2 C3E2 C2E2 118.9(3) . . ?
C2E2 C3E2 C4E2 121.3(3) . . ?
O1M1 C3M1 C4M1 118.3(4) . . ?
C2M1 C3M1 O1M1 119.2(3) . . ?
C2M1 C3M1 C4M1 122.5(4) . . ?
C3M3 C2M3 C1M3 118.7(4) . . ?
C3M3 C2M3 C6ME 120.2(4) . . ?
C1M3 C2M3 C6ME 121.2(3) . . ?
C8E2 O2E2 C7E2 119.0(8) . . ?
C8E O2E2 C7E2 119.3(8) . . ?
C3M1 C4M1 C2ME 120.8(4) . . ?
C5M1 C4M1 C3M1 116.5(4) . . ?
C5M1 C4M1 C2ME 122.7(4) . . ?
C2M3 C3M3 O1M3 118.3(4) . . ?
C2M3 C3M3 C4M3 121.6(4) . . ?
C4M3 C3M3 O1M3 120.1(3) . . ?
C3M2 C4M2 C4ME 121.7(3) . . ?
C5M2 C4M2 C3M2 118.0(4) . . ?
C5M2 C4M2 C4ME 120.2(4) . . ?
C3E2 C4E2 C3ME 121.1(3) . . ?
C5E2 C4E2 C3E2 118.9(4) . . ?
C5E2 C4E2 C3ME 119.9(4) . . ?
C0M3 C1M3 C2M3 122.0(4) . . ?
C4E2 C5E2 C0E2 120.6(4) . . ?
C3M3 C4M3 C5M3 117.4(4) . . ?
C3M3 C4M3 C5ME 121.4(4) . . ?
C5M3 C4M3 C5ME 121.1(4) . . ?
C0M1 C5M1 C4M1 123.4(4) . . ?
C2E1 C3E1 O1E1 118.5(3) . . ?
C2E1 C3E1 C4E1 121.8(4) . . ?
C4E1 C3E1 O1E1 119.4(4) . . ?
C0M3 C5M3 C4M3 122.8(4) . . ?
C4M2 C5M2 C0M2 123.1(4) . . ?
C5E1 C0E1 N1S1 123.7(4) . . ?
C5E1 C0E1 C1E1 118.9(4) . . ?
C1E1 C0E1 N1S1 117.4(4) . . ?
C1M3 C0M3 C6M3 123.1(4) . . ?
C5M3 C0M3 C1M3 117.2(4) . . ?
C5M3 C0M3 C6M3 119.7(4) . . ?
C5E3 C0E3 N1S3 119.5(4) . . ?
C1E3 C0E3 N1S3 120.4(4) . . ?
C1E3 C0E3 C5E3 120.0(4) . . ?
C5M2 C0M2 C1M2 116.1(4) . . ?
C5M2 C0M2 C6M2 122.6(4) . . ?
C1M2 C0M2 C6M2 121.1(4) . . ?
C0E3 C5E3 C4E3 119.7(4) . . ?
C4M2 C4ME C4E3 113.5(3) . . ?
C3E1 C4E1 C6ME 121.6(4) . . ?
C5E1 C4E1 C3E1 118.1(4) . . ?
C5E1 C4E1 C6ME 120.2(4) . . ?
C3M2 C2M2 C1M2 118.3(4) . . ?
C3M2 C2M2 C3ME 120.7(4) . . ?
C1M2 C2M2 C3ME 120.9(4) . . ?
C3E2 C2E2 C2ME 120.7(4) . . ?
C1E2 C2E2 C3E2 118.4(4) . . ?
C1E2 C2E2 C2ME 120.8(4) . . ?
C5M1 C0M1 C1M1 117.5(4) . . ?
C5M1 C0M1 C6M1 121.4(4) . . ?
C1M1 C0M1 C6M1 121.1(4) . . ?
C4E1 C5E1 C0E1 121.7(4) . . ?
C4E1 C6ME C2M3 113.8(4) . . ?
C5E2 C0E2 N1S2 122.1(4) . . ?
C5E2 C0E2 C1E2 119.9(4) . . ?
C1E2 C0E2 N1S2 117.9(4) . . ?
C0M1 C1M1 C2M1 121.5(4) . . ?
C2E1 C1E1 C0E1 121.0(4) . . ?
C2E2 C1E2 C0E2 120.8(4) . . ?
C2M1 C1ME C2E1 110.2(3) . . ?
C2M2 C1M2 C0M2 123.1(4) . . ?
C8M1 C6M1 C0M1 109.4(4) . . ?
C8M1 C6M1 C9M1 108.2(5) . . ?
C9M1 C6M1 C0M1 108.9(4) . . ?
C7M1 C6M1 C0M1 112.8(4) . . ?
C7M1 C6M1 C8M1 108.9(5) . . ?
C7M1 C6M1 C9M1 108.6(6) . . ?
O1E1 C6E1 C7E1 108.1(4) . . ?
C0E3 C1E3 C2E3 121.7(4) . . ?
C2M2 C3ME C4E2 113.9(3) . . ?
C4M3 C5ME C2E3 115.5(4) . . ?
C2E2 C2ME C4M1 116.2(4) . . ?
C0M3 C6M3 C8M3 107.7(4) . . ?
C7M3 C6M3 C0M3 110.2(4) . . ?
C7M3 C6M3 C8M3 105.1(5) . . ?
C9M3 C6M3 C0M3 112.6(4) . . ?
C9M3 C6M3 C7M3 112.1(5) . . ?
C9M3 C6M3 C8M3 108.8(5) . . ?
C1S3 C0S3 S1S3 119.9(4) . . ?
C5S3 C0S3 S1S3 121.0(4) . . ?
C5S3 C0S3 C1S3 119.2(5) . . ?
C0M2 C6M2 C8M2 110.6(4) . . ?
C7M2 C6M2 C0M2 108.5(4) . . ?
C7M2 C6M2 C8M2 109.2(5) . . ?
C7M2 C6M2 C9M2 109.3(5) . . ?
C9M2 C6M2 C0M2 112.0(4) . . ?
C9M2 C6M2 C8M2 107.2(4) . . ?
C5S2 C0S2 S1S2 120.2(4) . . ?
C1S2 C0S2 S1S2 120.4(5) . . ?
C1S2 C0S2 C5S2 119.3(5) . . ?
O1E2 C6E2 C7E2 108.5(4) . . ?
O1E3 C6E3 C7E3 110.7(5) . . ?
C0S3 C1S3 C2S3 118.8(5) . . ?
O2E1 C7E1 C6E1 108.7(4) . . ?
C2S3 C3S3 C4S3 117.4(5) . . ?
C2S3 C3S3 C6S3 120.9(5) . . ?
C4S3 C3S3 C6S3 121.6(6) . . ?
C1S1 C0S1 S1S1 120.8(4) . . ?
C5S1 C0S1 S1S1 120.3(4) . . ?
C5S1 C0S1 C1S1 118.8(5) . . ?
C2S1 C1S1 C0S1 120.8(5) . . ?
C4S3 C5S3 C0S3 120.8(5) . . ?
O2E2 C7E2 C6E2 111.1(4) . . ?
C1S1 C2S1 C3S1 121.8(5) . . ?
C3S2 C4S2 C5S2 120.6(6) . . ?
C3S3 C2S3 C1S3 122.3(5) . . ?
C3S1 C4S1 C5S1 122.3(5) . . ?
C4S2 C3S2 C6S2 121.2(6) . . ?
C2S2 C3S2 C4S2 118.1(6) . . ?
C2S2 C3S2 C6S2 120.6(6) . . ?
C0S2 C5S2 C4S2 120.2(5) . . ?
C2S1 C3S1 C4S1 116.6(5) . . ?
C2S1 C3S1 C6S1 121.8(5) . . ?
C4S1 C3S1 C6S1 121.6(5) . . ?
O2E3 C7E3 C6E3 110.0(4) . . ?
C0S1 C5S1 C4S1 119.6(5) . . ?
C3S2 C2S2 C1S2 122.6(6) . . ?
C0S2 C1S2 C2S2 119.2(6) . . ?
C5S3 C4S3 C3S3 121.4(6) . . ?
O2E1 C8E1 C9E1 109.7(5) . . ?
O2E3 C8E3 C9E3 109.2(6) . . ?
O2E2 C8E2 C9E2 117.0(14) . . ?
O2E2 C8E C9E 109.8(15) . . ?
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
S1S2 O2S2 1.424(4) . ?
S1S2 O1S2 1.435(3) . ?
S1S2 N1S2 1.610(4) . ?
S1S2 C0S2 1.747(6) . ?
S1S3 O1S3 1.415(4) . ?
S1S3 N1S3 1.621(4) . ?
S1S3 O2S3 1.435(4) . ?
S1S3 C0S3 1.751(5) . ?
S1S1 O2S1 1.434(4) . ?
S1S1 O1S1 1.428(4) . ?
S1S1 N1S1 1.610(4) . ?
S1S1 C0S1 1.754(6) . ?
O1M2 C3M2 1.383(5) . ?
O1M2 C2MT 1.444(5) . ?
O1E3 C3E3 1.381(5) . ?
O1E3 C6E3 1.443(5) . ?
O1M1 C3M1 1.400(5) . ?
O1M1 C1MT 1.432(5) . ?
O1E2 C3E2 1.385(4) . ?
O1E2 C6E2 1.436(5) . ?
O1E1 C3E1 1.402(5) . ?
O1E1 C6E1 1.438(5) . ?
O1M3 C3M3 1.399(5) . ?
O1M3 C3MT 1.434(6) . ?
O2E1 C7E1 1.433(5) . ?
O2E1 C8E1 1.444(6) . ?
N1S2 C0E2 1.428(5) . ?
N1S3 C0E3 1.448(6) . ?
N1S1 C0E1 1.435(6) . ?
O2E3 C7E3 1.430(7) . ?
O2E3 C8E3 1.431(8) . ?
C3E3 C4E3 1.379(6) . ?
C3E3 C2E3 1.404(5) . ?
C3M2 C4M2 1.400(6) . ?
C3M2 C2M2 1.385(6) . ?
C2M1 C3M1 1.373(6) . ?
C2M1 C1M1 1.397(6) . ?
C2M1 C1ME 1.515(5) . ?
C4E3 C5E3 1.400(6) . ?
C4E3 C4ME 1.524(5) . ?
C2E3 C1E3 1.382(6) . ?
C2E3 C5ME 1.520(6) . ?
C2E1 C3E1 1.388(6) . ?
C2E1 C1E1 1.383(6) . ?
C2E1 C1ME 1.521(6) . ?
C3E2 C4E2 1.397(6) . ?
C3E2 C2E2 1.396(6) . ?
C3M1 C4M1 1.405(5) . ?
C2M3 C3M3 1.375(5) . ?
C2M3 C1M3 1.394(6) . ?
C2M3 C6ME 1.507(6) . ?
O2E2 C7E2 1.409(7) . ?
O2E2 C8E2 1.389(13) . ?
O2E2 C8E 1.330(13) . ?
C4M1 C5M1 1.391(6) . ?
C4M1 C2ME 1.516(6) . ?
C3M3 C4M3 1.392(6) . ?
C4M2 C5M2 1.390(6) . ?
C4M2 C4ME 1.502(6) . ?
C4E2 C5E2 1.384(5) . ?
C4E2 C3ME 1.514(6) . ?
C1M3 C0M3 1.387(6) . ?
C5E2 C0E2 1.386(6) . ?
C4M3 C5M3 1.398(6) . ?
C4M3 C5ME 1.502(5) . ?
C5M1 C0M1 1.388(6) . ?
C3E1 C4E1 1.399(6) . ?
C5M3 C0M3 1.383(5) . ?
C5M2 C0M2 1.391(6) . ?
C0E1 C5E1 1.391(6) . ?
C0E1 C1E1 1.393(6) . ?
C0M3 C6M3 1.535(6) . ?
C0E3 C5E3 1.396(5) . ?
C0E3 C1E3 1.373(6) . ?
C0M2 C1M2 1.400(6) . ?
C0M2 C6M2 1.527(6) . ?
C4E1 C5E1 1.372(6) . ?
C4E1 C6ME 1.506(6) . ?
C2M2 C1M2 1.387(6) . ?
C2M2 C3ME 1.510(6) . ?
C2E2 C1E2 1.388(6) . ?
C2E2 C2ME 1.509(6) . ?
C0M1 C1M1 1.395(5) . ?
C0M1 C6M1 1.547(6) . ?
C0E2 C1E2 1.391(6) . ?
C6M1 C8M1 1.527(7) . ?
C6M1 C9M1 1.535(8) . ?
C6M1 C7M1 1.487(8) . ?
C6E1 C7E1 1.491(7) . ?
C6M3 C7M3 1.514(8) . ?
C6M3 C8M3 1.541(8) . ?
C6M3 C9M3 1.468(7) . ?
C0S3 C1S3 1.390(6) . ?
C0S3 C5S3 1.386(8) . ?
C6M2 C8M2 1.530(7) . ?
C6M2 C7M2 1.516(7) . ?
C6M2 C9M2 1.518(7) . ?
C0S2 C5S2 1.389(8) . ?
C0S2 C1S2 1.380(8) . ?
C6E2 C7E2 1.456(6) . ?
C6E3 C7E3 1.480(8) . ?
C1S3 C2S3 1.401(8) . ?
C3S3 C2S3 1.369(8) . ?
C3S3 C4S3 1.396(7) . ?
C3S3 C6S3 1.511(8) . ?
C0S1 C1S1 1.385(7) . ?
C0S1 C5S1 1.382(7) . ?
C1S1 C2S1 1.380(8) . ?
C5S3 C4S3 1.365(8) . ?
C2S1 C3S1 1.389(7) . ?
C4S2 C3S2 1.395(8) . ?
C4S2 C5S2 1.395(8) . ?
C4S1 C3S1 1.391(8) . ?
C4S1 C5S1 1.395(8) . ?
C3S2 C2S2 1.355(9) . ?
C3S2 C6S2 1.513(8) . ?
C3S1 C6S1 1.493(8) . ?
C2S2 C1S2 1.401(9) . ?
C8E1 C9E1 1.484(8) . ?
C8E3 C9E3 1.499(9) . ?
C9E2 C8E2 1.419(17) . ?
C8E C9E 1.461(15) . ?
