# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_cu_jf11bis_0m_db_ok
_database_code_depnum_ccdc_archive 'CCDC 2009420'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universita degli studi di Parma
Italy
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H111 N3 O15 S3, 3(H2 O)'
_chemical_formula_sum            'C90 H117 N3 O18 S3'
_chemical_formula_weight         1625.04
_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'

_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                   15.5420(6)
_cell_length_b                   16.5195(6)
_cell_length_c                   20.2175(7)
_cell_angle_alpha                74.481(2)
_cell_angle_beta                 69.188(2)
_cell_angle_gamma                67.602(2)
_cell_volume                     4433.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      69.16
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.914
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_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_source                   microfocus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7234
_reflns_number_total             16505
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.003
_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
_refine_special_details          
;
One of the terminal ethyl group was found disordered in two positions, 
which were refined using SIMU, ISOR, DFIX, FVAR restraints 
with 0.55/ 0.45 s.o.f..
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . .


_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
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) . ?

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) . . ?

_olex2_exptl_crystal_mounting_method Cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
