# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Badjic_WK_GABA
_database_code_depnum_ccdc_archive 'CCDC 1969489'
loop_
_audit_author_name
_audit_author_address
'Curtis Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H60 N6 O24, 0.27(C2 H6 O S), 0.48(C H2 Cl2)'
_chemical_formula_sum            'C85.01 H62.56 Cl0.94 N6 O24.27 S0.27'
_chemical_formula_weight         1598.56
_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'
Cl Cl 0.1484 0.1585 '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'

_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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   13.0085(6)
_cell_length_b                   24.5621(10)
_cell_length_c                   16.7777(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.839(2)
_cell_angle_gamma                90
_cell_volume                     5354.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.193
_cell_measurement_theta_min      2.941
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0628 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.8637. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1658
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.154
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            242352
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8696
_reflns_number_total             10767
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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         0.777
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10767
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.090
_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)+(0.1481P)²+8.6725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2844
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C40B-C39B = N3B-C39B = C40B-C41B
 1.5 with sigma of 0.02
 Cl1S-C1S = Cl2S-C1S
 1.8 with sigma of 0.02
 O12B-C42B = O11B-C42B
 1.3 with sigma of 0.02
 C41B-C42B
 1.54 with sigma of 0.02
 O13-O14
 2.1 with sigma of 0.02
 O11B-O12B
 2.2 with sigma of 0.02
 S1S-O1S
 1.5 with sigma of 0.02
 C4S-S1S
 1.8 with sigma of 0.02
 S1S-C3S
 1.8 with sigma of 0.02
 Cl3S-C2S
 1.8 with sigma of 0.02
 O1S-C3S
 2.6 with sigma of 0.02
 O1S-C4S
 2.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C32B)
Uanis(C33B) = Uanis(C33)
Uanis(C34B) = Uanis(C34)
Uanis(O7) = Uanis(O7B)
Uanis(O8) = Uanis(O8B)
Uanis(C1S) = Uanis(C41)
Uanis(Cl1S) = Uanis(Cl2S)
Uanis(O12B) = Uanis(O11B)
Uanis(C41) = Uanis(C40)
Uanis(C3S) = Uanis(C2S) = Uanis(C4S)
Uanis(C18) = Uanis(C18B)
Uanis(C42B) = Uanis(O11B) = Uanis(O12B)
Uanis(N4) = Uanis(C43)
Uanis(C25) = Uanis(C25B)
Uanis(Cl3S) = Uanis(S1S)
4. Rigid body (RIGU) restrains
 O11, O12, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O11B, O12B, N3B, C39B, C40B, C41B, C42B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O9B, O10B, C36B, C37B, C38B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S1S, O1S, C3S, C4S, Cl3S, C2S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O11B, C42B, O12B, C41B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C43, C44, C45, O13, C46, O14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O4B)=Sof(O9B)=Sof(O10B)=Sof(H10B)=Sof(N2B)=Sof(C35B)=Sof(H35C)=Sof(H35D)=
 Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=1-FVAR(1)
 Sof(O4)=Sof(O9)=Sof(O10)=Sof(H10)=Sof(N2)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=FVAR(1)
 Sof(C18B)=1-FVAR(2)
 Sof(C18)=FVAR(2)
 Sof(H31D)=Sof(H31C)=Sof(O7B)=Sof(O8B)=Sof(H8B)=Sof(C32B)=Sof(H32C)=Sof(H32D)=
 Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=1-FVAR(3)
 Sof(H31B)=Sof(H31A)=Sof(O7)=Sof(O8)=Sof(H8)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=FVAR(3)
 Sof(S1S)=Sof(O1S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=Sof(C4S)=Sof(H4SA)=
 Sof(H4SB)=Sof(H4SC)=FVAR(4)
 Sof(C2S)=Sof(H2SB)=Sof(H2SA)=0.5*FVAR(6)
 Sof(Cl3S)=FVAR(5)
 Fixed Sof: H24(0.75) H24A(0.25) O5(0.75) O11(0.375) O12(0.375) H12A(0.375)
 N3(0.375) C25(0.75) C26(0.75) C39(0.375) H39A(0.375) H39B(0.375) C40(0.375)
 H40A(0.375) H40B(0.375) C41(0.375) H41A(0.375) H41B(0.375) C42(0.375)
 O5B(0.25) O11B(0.125) O12B(0.125) H12B(0.125) N3B(0.125) C25B(0.25) C26B(0.25)
 C39B(0.125) H39C(0.125) H39D(0.125) C40B(0.125) H40C(0.125) H40D(0.125)
 C41B(0.125) H41C(0.125) H41D(0.125) C42B(0.125) O13(0.5) O14(0.5) H14A(0.5)
 C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5)
 H45B(0.5) C46(0.5) Cl1S(0.125) Cl2S(0.125) C1S(0.125) H1SA(0.125) H1SB(0.125)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C14(H14), C22(H22)
6.b Secondary CH2 refined with riding coordinates:
 C31(H31B,H31A), C31(H31D,H31C), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C32B(H32C,H32D), C33B(H33C,H33D), C35B(H35C,H35D), C36B(H36C,
 H36D), C37B(H37C,H37D), C39B(H39C,H39D), C40B(H40C,H40D), C41B(H41C,H41D),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C1S(H1SA,H1SB), C2S(H2SB,H2SA)
6.c Me refined with riding coordinates:
 C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C16(H16), C24(H24), C24(H24A), C28(H28)
6.e Tetrahedral OH refined with riding coordinates:
 O8(H8), O10(H10), O12(H12A), O8B(H8B), O10B(H10B), O12B(H12B), O14(H14A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O -0.99112(18) 0.98906(10) 0.65946(17) 0.0489(6) Uani 1 1 d . . . . .
O3 O -1.13749(17) 0.90128(10) 0.44181(17) 0.0488(6) Uani 1 1 d . . . . .
O6 O -0.10729(16) 0.84305(8) 0.64714(15) 0.0407(5) Uani 1 1 d . . . . .
N1 N -1.08570(19) 0.95392(10) 0.55124(18) 0.0384(6) Uani 1 1 d . . . . .
N4 N -0.0827(3) 0.750000 0.6401(2) 0.0331(7) Uani 1 2 d S T P . .
C1 C -0.9991(2) 0.95918(12) 0.6019(2) 0.0382(7) Uani 1 1 d . . . . .
C2 C -0.9204(2) 0.92209(11) 0.56980(19) 0.0318(6) Uani 1 1 d . . . . .
C3 C -0.8181(2) 0.91504(11) 0.59449(18) 0.0299(6) Uani 1 1 d . . . . .
H3 H -0.788660 0.933327 0.639997 0.036 Uiso 1 1 calc R . . . .
C4 C -0.7610(2) 0.88011(10) 0.54970(16) 0.0263(5) Uani 1 1 d . . . . .
C5 C -0.64689(19) 0.86833(10) 0.56407(15) 0.0238(5) Uani 1 1 d . . . . .
H5 H -0.615101 0.888643 0.610702 0.029 Uiso 1 1 calc R . . . .
C6 C -0.5977(2) 0.88174(10) 0.48557(16) 0.0273(5) Uani 1 1 d . . . . .
C7 C -0.5168(2) 0.91772(11) 0.47774(17) 0.0313(6) Uani 1 1 d . . . . .
H7 H -0.488969 0.938215 0.521710 0.038 Uiso 1 1 calc R . . . .
C8 C -0.4787(3) 0.92223(13) 0.40234(19) 0.0407(7) Uani 1 1 d . . . . .
C9 C -0.3955(3) 0.95800(16) 0.3737(2) 0.0534(9) Uani 1 1 d . . . . .
C10 C -1.0727(2) 0.91503(12) 0.4919(2) 0.0368(7) Uani 1 1 d . . . . .
C11 C -0.9639(2) 0.89558(11) 0.50365(18) 0.0310(6) Uani 1 1 d . . . . .
C12 C -0.9083(2) 0.85992(11) 0.45856(18) 0.0296(6) Uani 1 1 d . . . . .
H12 H -0.938723 0.841644 0.413392 0.036 Uiso 1 1 calc R . . . .
C13 C -0.8056(2) 0.85231(10) 0.48293(17) 0.0275(5) Uani 1 1 d . . . . .
C14 C -0.7297(2) 0.81560(10) 0.44222(16) 0.0263(5) Uani 1 1 d . . . . .
H14 H -0.761402 0.795436 0.395422 0.032 Uiso 1 1 calc R . . . .
C15 C -0.6409(2) 0.85260(11) 0.42033(17) 0.0295(6) Uani 1 1 d . . . . .
C16 C -0.6016(3) 0.85706(13) 0.34499(18) 0.0422(7) Uani 1 1 d . . . . .
H16 H -0.629661 0.837007 0.300651 0.051 Uiso 1 1 calc R . . . .
C17 C -0.5190(3) 0.89245(15) 0.33800(19) 0.0485(9) Uani 1 1 d . . . . .
C19 C -0.68439(18) 0.77803(10) 0.50748(15) 0.0222(5) Uani 1 1 d . . . . .
C20 C -0.63761(18) 0.80687(10) 0.57283(15) 0.0215(5) Uani 1 1 d . . . . .
C21 C -0.58791(18) 0.77891(10) 0.63440(15) 0.0214(5) Uani 1 1 d . . . . .
C22 C -0.52704(19) 0.80320(10) 0.70589(15) 0.0236(5) Uani 1 1 d . . . . .
H22 H -0.527031 0.843908 0.706153 0.028 Uiso 1 1 calc R . . . .
C23 C -0.5752(2) 0.77852(11) 0.77852(16) 0.0277(5) Uani 1 1 d . . . . .
C24 C -0.6187(3) 0.80836(14) 0.83841(19) 0.0420(7) Uani 1 1 d . . . . .
H24 H -0.624053 0.846915 0.836376 0.050 Uiso 0.75 1 calc R . . A 1
H24A H -0.602129 0.845372 0.849339 0.050 Uiso 0.25 1 calc R . . B 2
C27 C -0.41983(19) 0.77875(10) 0.70113(16) 0.0246(5) Uani 1 1 d . . . . .
C28 C -0.3302(2) 0.80795(11) 0.69039(17) 0.0266(5) Uani 1 1 d . . . . .
H28 H -0.329546 0.846617 0.691298 0.032 Uiso 1 1 calc R . . . .
C29 C -0.2422(2) 0.77834(11) 0.67835(17) 0.0277(5) Uani 1 1 d . . . . .
C30 C -0.1387(2) 0.79694(11) 0.65491(18) 0.0308(6) Uani 1 1 d . . . . .
C31 C -1.1799(2) 0.98456(13) 0.5617(3) 0.0468(8) Uani 1 1 d . . . . .
H31B H -1.221137 0.986260 0.510589 0.056 Uiso 0.781(5) 1 calc R . . C 1
H31A H -1.162866 1.022232 0.578715 0.056 Uiso 0.781(5) 1 calc R . . C 1
H31D H -1.197308 1.001489 0.509230 0.056 Uiso 0.219(5) 1 calc R . . C 2
H31C H -1.159920 1.014845 0.598231 0.056 Uiso 0.219(5) 1 calc R . . C 2
O2 O -0.3466(2) 0.99255(10) 0.40962(16) 0.0524(6) Uani 1 1 d . . . D 1
O4 O -0.4545(7) 0.8829(4) 0.2020(5) 0.0544(19) Uani 0.546(9) 1 d . . . D 1
O5 O -0.7103(4) 0.84344(19) 1.0000(2) 0.0682(11) Uani 0.75 1 d . . . E 1
O7 O -1.4653(4) 0.9335(3) 0.6808(4) 0.0531(12) Uani 0.781(5) 1 d . . . C 1
O8 O -1.3758(7) 0.9759(4) 0.7755(3) 0.122(3) Uani 0.781(5) 1 d . . . C 1
H8 H -1.419871 0.962708 0.804938 0.183 Uiso 0.781(5) 1 calc R . . C 1
O9 O -0.2420(12) 0.9648(9) 0.0662(8) 0.165(7) Uani 0.546(9) 1 d . . . D 1
O10 O -0.1260(10) 1.0248(6) 0.0555(8) 0.179(6) Uani 0.546(9) 1 d . . . D 1
H10 H -0.096321 1.001296 0.028376 0.269 Uiso 0.546(9) 1 calc R . . D 1
O11 O -0.4865(8) 0.750000 1.2732(5) 0.089(2) Uani 0.75 2 d S TU P E 1
O12 O -0.3823(8) 0.750000 1.1736(9) 0.182(6) Uani 0.75 2 d S TU P E 1
H12A H -0.339958 0.758469 1.210928 0.273 Uiso 0.375 1 calc R . . E 1
N2 N -0.3730(7) 0.9390(4) 0.2952(6) 0.0402(18) Uani 0.546(9) 1 d . . . D 1
N3 N -0.7204(5) 0.750000 1.0187(3) 0.0587(16) Uani 0.75 2 d S T P E 1
C18 C -0.4508(7) 0.9027(3) 0.2681(4) 0.0473(17) Uani 0.700(15) 1 d . . . D 1
C25 C -0.6541(4) 0.7781(2) 0.9019(3) 0.0420(10) Uani 0.75 1 d . . . E 1
C26 C -0.6983(4) 0.7972(3) 0.9768(3) 0.0552(13) Uani 0.75 1 d . . . E 1
C32 C -1.2426(3) 0.95597(16) 0.6260(3) 0.0396(10) Uani 0.781(5) 1 d . . . C 1
H32A H -1.268016 0.920294 0.605913 0.047 Uiso 0.781(5) 1 calc R . . C 1
H32B H -1.198335 0.949680 0.674864 0.047 Uiso 0.781(5) 1 calc R . . C 1
C33 C -1.3324(3) 0.99195(16) 0.6450(3) 0.0420(9) Uani 0.781(5) 1 d . . . C 1
H33A H -1.306278 1.026417 0.668945 0.050 Uiso 0.781(5) 1 calc R . . C 1
H33B H -1.372532 1.000898 0.595049 0.050 Uiso 0.781(5) 1 calc R . . C 1
C34 C -1.4006(4) 0.9644(2) 0.7015(3) 0.0429(10) Uani 0.781(5) 1 d . . . C 1
C35 C -0.2909(8) 0.9604(4) 0.2483(5) 0.0465(19) Uani 0.546(9) 1 d . . . D 1
H35A H -0.271388 0.932733 0.208947 0.056 Uiso 0.546(9) 1 calc R . . D 1
H35B H -0.229702 0.968019 0.284041 0.056 Uiso 0.546(9) 1 calc R . . D 1
C36 C -0.3234(6) 1.0119(4) 0.2052(5) 0.063(2) Uani 0.546(9) 1 d . . . D 1
H36A H -0.347423 1.038736 0.244130 0.076 Uiso 0.546(9) 1 calc R . . D 1
H36B H -0.381441 1.003781 0.166629 0.076 Uiso 0.546(9) 1 calc R . . D 1
C37 C -0.2344(8) 1.0362(4) 0.1609(6) 0.078(3) Uani 0.546(9) 1 d . . . D 1
H37A H -0.254899 1.072701 0.140981 0.094 Uiso 0.546(9) 1 calc R . . D 1
H37B H -0.174624 1.040866 0.199149 0.094 Uiso 0.546(9) 1 calc R . . D 1
C38 C -0.2013(8) 1.0022(5) 0.0912(7) 0.082(3) Uani 0.546(9) 1 d . . . D 1
C39 C -0.7476(7) 0.750000 1.1026(4) 0.066(2) Uani 0.75 2 d S TU P E 1
H39A H -0.803594 0.723426 1.109782 0.079 Uiso 0.375 1 calc R . . E 1
H39B H -0.773289 0.786502 1.116772 0.079 Uiso 0.375 1 calc R . . E 1
C40 C -0.6555(9) 0.7354(5) 1.1582(6) 0.068(3) Uani 0.375 1 d . U . E 1
H40A H -0.674151 0.740942 1.214110 0.081 Uiso 0.375 1 calc R . . E 1
H40B H -0.639211 0.696311 1.151524 0.081 Uiso 0.375 1 calc R . . E 1
C41 C -0.5641(9) 0.7675(5) 1.1436(6) 0.068(3) Uani 0.375 1 d . U . E 1
H41A H -0.578947 0.806520 1.152119 0.081 Uiso 0.375 1 calc R . . E 1
H41B H -0.545649 0.762682 1.087516 0.081 Uiso 0.375 1 calc R . . E 1
C42 C -0.4740(10) 0.750000 1.1993(9) 0.103(4) Uani 0.75 2 d S TU P E 1
O4B O -0.4984(10) 0.9007(6) 0.1963(6) 0.074(3) Uani 0.454(9) 1 d . . . D 2
O5B O -0.7882(10) 0.8418(5) 0.9605(8) 0.063(3) Uani 0.25 1 d . . . E 2
O7B O -1.439(2) 0.9365(15) 0.6956(18) 0.0531(12) Uani 0.219(5) 1 d . . . C 2
O8B O -1.356(3) 0.9528(15) 0.8014(15) 0.122(3) Uani 0.219(5) 1 d . . . C 2
H8B H -1.401512 0.932494 0.819106 0.183 Uiso 0.219(5) 1 calc R . . C 2
O9B O -0.222(2) 0.9291(15) 0.0975(16) 0.226(12) Uani 0.454(9) 1 d . U . D 2
O10B O -0.209(2) 0.8416(9) 0.1280(16) 0.270(12) Uani 0.454(9) 1 d . U . D 2
H10B H -0.157206 0.836336 0.101310 0.405 Uiso 0.454(9) 1 calc R . . D 2
O11B O -0.782(3) 0.750000 1.2700(16) 0.189(11) Uani 0.25 2 d DS TU P E 2
O12B O -0.924(3) 0.750000 1.3323(15) 0.189(11) Uani 0.25 2 d DS TU P E 2
H12B H -0.880289 0.739241 1.367143 0.283 Uiso 0.125 1 calc R . . E 2
N2B N -0.4095(9) 0.9545(5) 0.2928(7) 0.049(2) Uani 0.454(9) 1 d . . . D 2
N3B N -0.8082(13) 0.750000 0.9706(11) 0.052(4) Uani 0.25 2 d DS TU P E 2
C18B C -0.4943(16) 0.9185(7) 0.2641(10) 0.0473(17) Uani 0.300(15) 1 d . . . D 2
C25B C -0.6908(13) 0.7780(8) 0.8821(10) 0.0420(10) Uani 0.25 1 d . . . E 2
C26B C -0.7675(11) 0.7966(7) 0.9411(8) 0.049(3) Uani 0.25 1 d . . . E 2
C32B C -1.2803(12) 0.9633(6) 0.5905(12) 0.0396(10) Uani 0.219(5) 1 d . . . C 2
H32C H -1.294490 0.926075 0.570311 0.047 Uiso 0.219(5) 1 calc R . . C 2
H32D H -1.338278 0.987414 0.573372 0.047 Uiso 0.219(5) 1 calc R . . C 2
C33B C -1.2632(12) 0.9635(6) 0.6806(12) 0.0420(9) Uani 0.219(5) 1 d . . . C 2
H33C H -1.208674 0.936854 0.695882 0.050 Uiso 0.219(5) 1 calc R . . C 2
H33D H -1.238541 0.999978 0.697874 0.050 Uiso 0.219(5) 1 calc R . . C 2
C34B C -1.3589(14) 0.9498(7) 0.7240(12) 0.0429(10) Uani 0.219(5) 1 d . . . C 2
C35B C -0.3408(11) 0.9827(5) 0.2390(6) 0.059(3) Uani 0.454(9) 1 d . . . D 2
H35C H -0.342702 1.022339 0.249106 0.071 Uiso 0.454(9) 1 calc R . . D 2
H35D H -0.364790 0.976207 0.182862 0.071 Uiso 0.454(9) 1 calc R . . D 2
C36B C -0.2291(13) 0.9616(5) 0.2525(9) 0.081(4) Uani 0.454(9) 1 d . U . D 2
H36C H -0.183394 0.983605 0.219773 0.098 Uiso 0.454(9) 1 calc R . . D 2
H36D H -0.206917 0.967203 0.309219 0.098 Uiso 0.454(9) 1 calc R . . D 2
C37B C -0.2154(15) 0.9024(7) 0.2322(12) 0.123(6) Uani 0.454(9) 1 d . U . D 2
H37C H -0.150435 0.889106 0.258571 0.148 Uiso 0.454(9) 1 calc R . . D 2
H37D H -0.272669 0.881252 0.253448 0.148 Uiso 0.454(9) 1 calc R . . D 2
C38B C -0.213(2) 0.8932(13) 0.149(2) 0.167(9) Uani 0.454(9) 1 d . U . D 2
C39B C -0.8913(15) 0.750000 1.0291(10) 0.054(5) Uani 0.25 2 d DS TU P E 2
H39C H -0.935167 0.717271 1.021611 0.065 Uiso 0.125 1 calc R . . E 2
H39D H -0.935167 0.782729 1.021611 0.065 Uiso 0.125 1 calc R . . E 2
C40B C -0.839(2) 0.750000 1.1107(12) 0.092(9) Uani 0.25 2 d DS TU P E 2
H40C H -0.795029 0.782695 1.117850 0.110 Uiso 0.125 1 calc R . . E 2
H40D H -0.795029 0.717305 1.117850 0.110 Uiso 0.125 1 calc R . . E 2
C41B C -0.922(3) 0.750000 1.1720(14) 0.128(10) Uani 0.25 2 d DS TU P E 2
H41C H -0.966134 0.717510 1.162494 0.154 Uiso 0.125 1 calc R . . E 2
H41D H -0.966134 0.782490 1.162494 0.154 Uiso 0.125 1 calc R . . E 2
C42B C -0.883(3) 0.750000 1.2605(14) 0.189(11) Uani 0.25 2 d DS TU P E 2
O13 O -0.0091(8) 0.7347(9) 0.8137(5) 0.169(8) Uani 0.5 1 d D U . F -1
O14 O 0.0985(10) 0.7898(7) 0.8744(8) 0.176(6) Uani 0.5 1 d D U . F -1
H14A H 0.065055 0.778076 0.912373 0.264 Uiso 0.5 1 calc R . . F -1
C43 C 0.0204(3) 0.7455(4) 0.6100(3) 0.0331(7) Uani 0.5 1 d . U . F -1
H43A H 0.035934 0.779602 0.581647 0.040 Uiso 0.5 1 calc R . . F -1
H43B H 0.020035 0.715578 0.570425 0.040 Uiso 0.5 1 calc R . . F -1
C44 C 0.1057(5) 0.7350(3) 0.6718(5) 0.052(2) Uani 0.5 1 d . U . F -1
H44A H 0.170928 0.732255 0.644091 0.063 Uiso 0.5 1 calc R . . F -1
H44B H 0.093237 0.699111 0.696358 0.063 Uiso 0.5 1 calc R . . F -1
C45 C 0.1209(7) 0.7763(4) 0.7382(6) 0.073(2) Uani 0.5 1 d . U . F -1
H45A H 0.194425 0.775666 0.756393 0.088 Uiso 0.5 1 calc R . . F -1
H45B H 0.106403 0.812777 0.715332 0.088 Uiso 0.5 1 calc R . . F -1
C46 C 0.0601(8) 0.7701(7) 0.8080(8) 0.109(5) Uani 0.5 1 d . U . F -1
S1S S -1.0221(18) 0.749(2) 1.0102(10) 0.195(8) Uani 0.134(6) 1 d D U . G -4
O1S O -0.967(3) 0.6965(19) 0.997(2) 0.152(14) Uani 0.134(6) 1 d D U . G -4
C3S C -1.038(3) 0.752(4) 1.1139(14) 0.143(12) Uani 0.134(6) 1 d D U . G -4
H3SA H -1.073916 0.785404 1.127177 0.214 Uiso 0.134(6) 1 calc R . . G -4
H3SB H -1.079373 0.720338 1.129570 0.214 Uiso 0.134(6) 1 calc R . . G -4
H3SC H -0.970850 0.750575 1.142461 0.214 Uiso 0.134(6) 1 calc R . . G -4
C4S C -1.137(4) 0.746(4) 0.949(4) 0.143(12) Uani 0.134(6) 1 d D U . G -4
H4SA H -1.176838 0.779173 0.954828 0.214 Uiso 0.134(6) 1 calc R . . G -4
H4SB H -1.119793 0.741404 0.893070 0.214 Uiso 0.134(6) 1 calc R . . G -4
H4SC H -1.177911 0.714400 0.965066 0.214 Uiso 0.134(6) 1 calc R . . G -4
Cl1S Cl -0.4552(14) 0.750000 1.2422(12) 0.134(3) Uani 0.25 2 d DS T P H 2
Cl2S Cl -0.5549(10) 0.750000 1.0788(8) 0.134(3) Uani 0.25 2 d DS T P H 2
C1S C -0.5694(17) 0.750000 1.1805(11) 0.068(3) Uani 0.25 2 d DS T P H 2
H1SA H -0.610231 0.717535 1.193871 0.081 Uiso 0.125 1 calc R . . H 2
H1SB H -0.610231 0.782465 1.193871 0.081 Uiso 0.125 1 calc R . . H 2
Cl3S Cl -1.0540(10) 0.7848(8) 1.0238(8) 0.195(8) Uani 0.221(8) 1 d D U . I 3
C2S C -1.122(6) 0.750000 0.944(4) 0.143(12) Uani 0.221(8) 2 d DS TU P I 3
H2SB H -1.091373 0.750000 0.891201 0.171 Uiso 0.221(8) 2 calc RS T P I 3
H2SA H -1.197774 0.750000 0.943154 0.171 Uiso 0.221(8) 2 calc RS T P I 3


_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
O1 C1 1.213(4) . ?
O3 C10 1.208(4) . ?
O6 C30 1.213(3) . ?
N1 C1 1.383(4) . ?
N1 C10 1.396(5) . ?
N1 C31 1.456(4) . ?
N4 C30 1.393(3) 4_575 ?
N4 C30 1.393(3) . ?
N4 C43 1.460(5) . ?
C1 C2 1.490(4) . ?
C2 C3 1.385(4) . ?
C2 C11 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(4) . ?
C4 C5 1.520(4) . ?
C4 C13 1.412(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.529(4) . ?
C5 C20 1.521(3) . ?
C6 C7 1.385(4) . ?
C6 C15 1.402(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 C9 1.492(5) . ?
C8 C17 1.385(5) . ?
C9 O2 1.205(4) . ?
C9 N2 1.441(10) . ?
C9 N2B 1.363(13) . ?
C10 C11 1.497(4) . ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 C14 1.524(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.528(4) . ?
C14 C19 1.528(3) . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 C18 1.527(7) . ?
C17 C18B 1.445(16) . ?
C19 C19 1.377(5) 4_575 ?
C19 C20 1.417(3) . ?
C20 C21 1.375(3) . ?
C21 C21 1.420(5) 4_575 ?
C21 C22 1.526(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.523(4) . ?
C22 C27 1.524(3) . ?
C23 C23 1.401(6) 4_575 ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C24 H24A 0.9500 . ?
C24 C25 1.396(6) . ?
C24 C25B 1.43(2) . ?
C27 C27 1.412(5) 4_575 ?
C27 C28 1.388(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(4) . ?
C29 C29 1.392(5) 4_575 ?
C29 C30 1.493(4) . ?
C31 H31B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31C 0.9900 . ?
C31 C32 1.553(5) . ?
C31 C32B 1.508(15) . ?
O4 C18 1.209(11) . ?
O5 C26 1.214(7) . ?
O7 C34 1.173(8) . ?
O8 H8 0.8400 . ?
O8 C34 1.299(8) . ?
O9 C38 1.130(16) . ?
O10 H10 0.8400 . ?
O10 C38 1.299(13) . ?
O11 C42 1.259(16) . ?
O12 H12A 0.8400 . ?
O12 H12A 0.8400 4_575 ?
O12 C42 1.289(17) . ?
N2 C18 1.407(12) . ?
N2 C35 1.456(12) . ?
N3 C26 1.393(7) . ?
N3 C26 1.393(7) 4_575 ?
N3 C39 1.468(8) . ?
C25 C25 1.378(11) 4_575 ?
C25 C26 1.484(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.511(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.493(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.527(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.516(15) . ?
C39 H39A 0.9900 . ?
C39 H39A 0.9900 4_575 ?
C39 H39B 0.9900 4_575 ?
C39 H39B 0.9900 . ?
C39 C40 1.525(14) . ?
C39 H40C 1.05(2) 4_575 ?
C39 H40D 1.05(2) 4_575 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.457(16) . ?
C40 H1SA 1.417(16) 4_575 ?
C40 H1SB 0.93(2) 4_575 ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.524(17) . ?
C41 H1SA 1.12(2) 4_575 ?
O4B C18B 1.22(2) . ?
O5B C26B 1.19(2) . ?
O7B C34B 1.17(3) . ?
O8B H8B 0.8400 . ?
O8B C34B 1.30(3) . ?
O9B C38B 1.24(4) . ?
O10B H10B 0.8400 . ?
O10B C38B 1.32(3) . ?
O11B C42B 1.32(2) . ?
O12B H12B 0.8400 4_575 ?
O12B H12B 0.8400 . ?
O12B C42B 1.345(19) . ?
N2B C18B 1.48(2) . ?
N2B C35B 1.474(14) . ?
N3B C26B 1.364(19) 4_575 ?
N3B C26B 1.364(19) . ?
N3B C39B 1.496(17) . ?
C25B C25B 1.38(4) 4_575 ?
C25B C26B 1.51(2) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.52(3) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.51(2) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.55(2) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.50(2) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.41(3) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.499(18) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.53(2) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.546(19) . ?
O13 C46 1.26(2) . ?
O14 H14A 0.8400 . ?
O14 C46 1.291(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.503(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.511(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.453(17) . ?
S1S O1S 1.50(2) . ?
S1S C3S 1.764(19) . ?
S1S C4S 1.77(2) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
Cl1S C1S 1.770(18) . ?
Cl2S C1S 1.725(17) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3S Cl3S 1.71(4) 4_575 ?
Cl3S C2S 1.78(2) . ?
C2S H2SB 0.9900 . ?
C2S H2SA 0.9900 . ?

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
C1 N1 C10 112.2(3) . . ?
C1 N1 C31 122.8(3) . . ?
C10 N1 C31 124.9(3) . . ?
C30 N4 C30 111.7(3) 4_575 . ?
C30 N4 C43 119.8(4) 4_575 . ?
C30 N4 C43 128.5(4) . . ?
O1 C1 N1 125.5(3) . . ?
O1 C1 C2 128.6(3) . . ?
N1 C1 C2 105.9(3) . . ?
C3 C2 C1 129.4(3) . . ?
C11 C2 C1 108.5(3) . . ?
C11 C2 C3 122.0(3) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 C5 125.4(2) . . ?
C3 C4 C13 121.4(2) . . ?
C13 C4 C5 113.2(2) . . ?
C4 C5 H5 113.1 . . ?
C4 C5 C6 105.7(2) . . ?
C4 C5 C20 106.0(2) . . ?
C6 C5 H5 113.1 . . ?
C20 C5 H5 113.1 . . ?
C20 C5 C6 105.2(2) . . ?
C7 C6 C5 124.9(2) . . ?
C7 C6 C15 121.9(3) . . ?
C15 C6 C5 113.2(2) . . ?
C6 C7 H7 121.8 . . ?
C6 C7 C8 116.5(3) . . ?
C8 C7 H7 121.8 . . ?
C7 C8 C9 129.7(3) . . ?
C17 C8 C7 122.0(3) . . ?
C17 C8 C9 108.2(3) . . ?
O2 C9 C8 128.9(3) . . ?
O2 C9 N2 124.0(5) . . ?
N2 C9 C8 106.7(5) . . ?
N2B C9 C8 102.7(5) . . ?
O3 C10 N1 125.6(3) . . ?
O3 C10 C11 128.6(3) . . ?
N1 C10 C11 105.7(3) . . ?
C2 C11 C10 107.6(3) . . ?
C2 C11 C12 122.2(3) . . ?
C12 C11 C10 130.2(3) . . ?
C11 C12 H12 121.8 . . ?
C11 C12 C13 116.4(3) . . ?
C13 C12 H12 121.8 . . ?
C4 C13 C14 113.0(2) . . ?
C12 C13 C4 121.3(3) . . ?
C12 C13 C14 125.6(2) . . ?
C13 C14 H14 113.2 . . ?
C13 C14 C15 105.7(2) . . ?
C13 C14 C19 105.8(2) . . ?
C15 C14 H14 113.2 . . ?
C19 C14 H14 113.2 . . ?
C19 C14 C15 105.2(2) . . ?
C6 C15 C14 113.2(2) . . ?
C16 C15 C6 121.2(3) . . ?
C16 C15 C14 125.5(3) . . ?
C15 C16 H16 121.8 . . ?
C15 C16 C17 116.5(3) . . ?
C17 C16 H16 121.8 . . ?
C8 C17 C16 121.9(3) . . ?
C8 C17 C18 107.5(4) . . ?
C8 C17 C18B 110.0(7) . . ?
C16 C17 C18 130.4(4) . . ?
C16 C17 C18B 123.7(8) . . ?
C19 C19 C14 127.16(13) 4_575 . ?
C19 C19 C20 120.00(14) 4_575 . ?
C20 C19 C14 112.8(2) . . ?
C19 C20 C5 113.1(2) . . ?
C21 C20 C5 126.9(2) . . ?
C21 C20 C19 120.0(2) . . ?
C20 C21 C21 119.96(14) . 4_575 ?
C20 C21 C22 127.0(2) . . ?
C21 C21 C22 113.01(13) 4_575 . ?
C21 C22 H22 113.2 . . ?
C23 C22 C21 104.8(2) . . ?
C23 C22 H22 113.2 . . ?
C23 C22 C27 107.4(2) . . ?
C27 C22 C21 104.2(2) . . ?
C27 C22 H22 113.2 . . ?
C23 C23 C22 113.44(14) 4_575 . ?
C24 C23 C22 124.6(3) . . ?
C24 C23 C23 121.90(19) . 4_575 ?
C23 C24 H24 122.2 . . ?
C23 C24 H24A 123.3 . . ?
C23 C24 C25 115.7(4) . . ?
C23 C24 C25B 113.4(8) . . ?
C25 C24 H24 122.2 . . ?
C25B C24 H24A 123.3 . . ?
C27 C27 C22 113.20(14) 4_575 . ?
C28 C27 C22 125.4(2) . . ?
C28 C27 C27 121.12(15) . 4_575 ?
C27 C28 H28 121.5 . . ?
C29 C28 C27 117.1(2) . . ?
C29 C28 H28 121.5 . . ?
C28 C29 C29 121.80(15) . 4_575 ?
C28 C29 C30 130.0(2) . . ?
C29 C29 C30 107.82(15) 4_575 . ?
O6 C30 N4 124.8(3) . . ?
O6 C30 C29 128.8(3) . . ?
N4 C30 C29 106.3(2) . . ?
N1 C31 H31B 109.9 . . ?
N1 C31 H31A 109.9 . . ?
N1 C31 H31D 105.5 . . ?
N1 C31 H31C 105.5 . . ?
N1 C31 C32 108.9(3) . . ?
N1 C31 C32B 127.4(6) . . ?
H31B C31 H31A 108.3 . . ?
H31D C31 H31C 106.0 . . ?
C32 C31 H31B 109.9 . . ?
C32 C31 H31A 109.9 . . ?
C32B C31 H31D 105.5 . . ?
C32B C31 H31C 105.5 . . ?
C34 O8 H8 109.5 . . ?
C38 O10 H10 109.5 . . ?
H12A O12 H12A 28.7 . 4_575 ?
C42 O12 H12A 109.5 . . ?
C42 O12 H12A 109.5(9) . 4_575 ?
C9 N2 C35 124.3(8) . . ?
C18 N2 C9 109.0(6) . . ?
C18 N2 C35 126.1(8) . . ?
C26 N3 C26 112.6(6) . 4_575 ?
C26 N3 C39 123.4(3) 4_575 . ?
C26 N3 C39 123.4(3) . . ?
O4 C18 C17 129.7(7) . . ?
O4 C18 N2 123.2(8) . . ?
N2 C18 C17 107.0(5) . . ?
C24 C25 C26 129.3(5) . . ?
C25 C25 C24 122.2(3) 4_575 . ?
C25 C25 C26 108.4(3) 4_575 . ?
O5 C26 N3 125.7(5) . . ?
O5 C26 C25 129.0(5) . . ?
N3 C26 C25 105.2(5) . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 C31 108.7(3) . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.0(3) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
O7 C34 O8 124.4(6) . . ?
O7 C34 C33 123.1(5) . . ?
O8 C34 C33 112.4(5) . . ?
N2 C35 H35A 109.3 . . ?
N2 C35 H35B 109.3 . . ?
N2 C35 C36 111.5(9) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.1(7) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C36 114.3(9) . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
O9 C38 O10 121.7(12) . . ?
O9 C38 C37 126.0(9) . . ?
O10 C38 C37 111.7(11) . . ?
N3 C39 H39A 109.3(3) . 4_575 ?
N3 C39 H39A 109.3 . . ?
N3 C39 H39B 109.32(13) . 4_575 ?
N3 C39 H39B 109.3 . . ?
N3 C39 C40 111.5(7) . . ?
N3 C39 H40C 113.9(12) . 4_575 ?
N3 C39 H40D 113.9(12) . 4_575 ?
H39A C39 H39A 82.5 . 4_575 ?
H39A C39 H39B 27.7 . 4_575 ?
H39A C39 H39B 108.0 4_575 4_575 ?
H39A C39 H39B 108.0 . . ?
H39A C39 H40C 12.3 . 4_575 ?
H39A C39 H40C 91.7 4_575 4_575 ?
H39A C39 H40D 12.3 4_575 4_575 ?
H39A C39 H40D 91.7 . 4_575 ?
H39B C39 H39A 27.7 . 4_575 ?
H39B C39 H39B 129.8 . 4_575 ?
H39B C39 H40C 115.1 . 4_575 ?
H39B C39 H40C 16.5 4_575 4_575 ?
H39B C39 H40D 16.5 . 4_575 ?
H39B C39 H40D 115.1 4_575 4_575 ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39A 129.9(5) . 4_575 ?
C40 C39 H39B 84.5(5) . 4_575 ?
C40 C39 H39B 109.3 . . ?
C40 C39 H40C 97.1(14) . 4_575 ?
C40 C39 H40D 118.9(14) . 4_575 ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C39 C40 H1SA 111.3(11) . 4_575 ?
C39 C40 H1SB 163.7(15) . 4_575 ?
H40A C40 H40B 107.8 . . ?
H40A C40 H1SA 66.6 . 4_575 ?
H40A C40 H1SB 68.4 . 4_575 ?
H40B C40 H1SA 138.8 . 4_575 ?
H40B C40 H1SB 58.9 . 4_575 ?
C41 C40 C39 113.1(9) . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C41 C40 H1SA 45.9(10) . 4_575 ?
C41 C40 H1SB 82.4(13) . 4_575 ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 C42 110.7(9) . . ?
C40 C41 H1SA 65.2(10) . 4_575 ?
H41A C41 H41B 108.1 . . ?
H41A C41 H1SA 57.2 . 4_575 ?
H41B C41 H1SA 156.7 . 4_575 ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H1SA 93.2(13) . 4_575 ?
O11 C42 O12 119.8(14) . . ?
O11 C42 C41 118.1(11) . 4_575 ?
O11 C42 C41 118.1(11) . . ?
O12 C42 C41 119.4(13) . . ?
O12 C42 C41 119.4(13) . 4_575 ?
C41 C42 C41 32.7(10) 4_575 . ?
C34B O8B H8B 109.5 . . ?
C38B O10B H10B 109.5 . . ?
C42B O12B H12B 109.5 . . ?
C9 N2B C18B 115.0(10) . . ?
C9 N2B C35B 121.7(9) . . ?
C35B N2B C18B 123.2(11) . . ?
C26B N3B C39B 123.0(8) . . ?
C26B N3B C39B 123.0(8) 4_575 . ?
C17 C18B N2B 100.4(12) . . ?
O4B C18B C17 129.9(14) . . ?
O4B C18B N2B 121.2(14) . . ?
C24 C25B C26B 130.6(16) . . ?
C25B C25B C24 121.4(8) 4_575 . ?
C25B C25B C26B 107.5(10) 4_575 . ?
O5B C26B N3B 125.9(14) . . ?
O5B C26B C25B 128.7(16) . . ?
N3B C26B C25B 105.4(14) . . ?
C31 C32B H32C 111.1 . . ?
C31 C32B H32D 111.1 . . ?
C31 C32B C33B 103.4(13) . . ?
H32C C32B H32D 109.0 . . ?
C33B C32B H32C 111.1 . . ?
C33B C32B H32D 111.1 . . ?
C32B C33B H33C 108.9 . . ?
C32B C33B H33D 108.9 . . ?
H33C C33B H33D 107.7 . . ?
C34B C33B C32B 113.3(14) . . ?
C34B C33B H33C 108.9 . . ?
C34B C33B H33D 108.9 . . ?
O7B C34B O8B 114(3) . . ?
O7B C34B C33B 127(2) . . ?
O8B C34B C33B 119(2) . . ?
N2B C35B H35C 109.6 . . ?
N2B C35B H35D 109.6 . . ?
N2B C35B C36B 110.3(11) . . ?
H35C C35B H35D 108.1 . . ?
C36B C35B H35C 109.6 . . ?
C36B C35B H35D 109.6 . . ?
C35B C36B H36C 108.7 . . ?
C35B C36B H36D 108.7 . . ?
H36C C36B H36D 107.6 . . ?
C37B C36B C35B 114.2(13) . . ?
C37B C36B H36C 108.7 . . ?
C37B C36B H36D 108.7 . . ?
C36B C37B H37C 109.0 . . ?
C36B C37B H37D 109.0 . . ?
H37C C37B H37D 107.8 . . ?
C38B C37B C36B 113(2) . . ?
C38B C37B H37C 109.0 . . ?
C38B C37B H37D 109.0 . . ?
O9B C38B O10B 120(3) . . ?
O9B C38B C37B 125(3) . . ?
O10B C38B C37B 115(3) . . ?
N3B C39B H39C 110.4 . . ?
N3B C39B H39D 110.4 . . ?
N3B C39B C40B 106.8(18) . . ?
H39C C39B H39D 108.6 . . ?
C40B C39B H39C 110.4 . . ?
C40B C39B H39D 110.4 . . ?
H39A C40B H39B 101.3 4_575 4_575 ?
C39B C40B H40C 110.1 . . ?
C39B C40B H40D 110.1 . . ?
C39B C40B C41B 108(2) . . ?
H40C C40B H40D 108.4 . . ?
C41B C40B H40C 110.1 . . ?
C41B C40B H40D 110.1 . . ?
C40B C41B H41C 108.3 . . ?
C40B C41B H41D 108.3 . . ?
C40B C41B C42B 116(3) . . ?
H41C C41B H41D 107.4 . . ?
C42B C41B H41C 108.3 . . ?
C42B C41B H41D 108.3 . . ?
O11B C42B O12B 109(2) . . ?
O11B C42B C41B 113(3) . . ?
O12B C42B C41B 137(3) . . ?
C46 O14 H14A 109.5 . . ?
N4 C43 H43A 108.3 . . ?
N4 C43 H43B 108.3 . . ?
N4 C43 C44 115.8(5) . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C43 C44 H44A 108.0 . . ?
C43 C44 H44B 108.0 . . ?
C43 C44 C45 117.3(7) . . ?
H44A C44 H44B 107.2 . . ?
C45 C44 H44A 108.0 . . ?
C45 C44 H44B 108.0 . . ?
C44 C45 H45A 107.8 . . ?
C44 C45 H45B 107.8 . . ?
H45A C45 H45B 107.2 . . ?
C46 C45 C44 117.9(9) . . ?
C46 C45 H45A 107.8 . . ?
C46 C45 H45B 107.8 . . ?
O13 C46 O14 116.1(13) . . ?
O13 C46 C45 123.5(12) . . ?
O14 C46 C45 117.0(11) . . ?
O1S S1S C3S 104.9(17) . . ?
O1S S1S C4S 105.1(18) . . ?
C3S S1S C4S 116(3) . . ?
S1S C3S H3SA 109.5 . . ?
S1S C3S H3SB 109.5 . . ?
S1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
S1S C4S H4SA 109.5 . . ?
S1S C4S H4SB 109.5 . . ?
S1S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
Cl1S C1S H1SA 108.1 . . ?
Cl1S C1S H1SB 108.1 . . ?
Cl2S C1S Cl1S 116.7(15) . . ?
Cl2S C1S H1SA 108.1 . . ?
Cl2S C1S H1SB 108.1 . . ?
H1SA C1S H1SB 107.3 . . ?
Cl3S Cl3S C2S 61.3(8) 4_575 . ?
Cl3S C2S Cl3S 57.4(16) . 4_575 ?
Cl3S C2S H2SB 118.0 4_575 . ?
Cl3S C2S H2SB 118.0 . . ?
Cl3S C2S H2SA 118.0 . . ?
Cl3S C2S H2SA 118.0 4_575 . ?
H2SB C2S H2SA 115.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT770_Badjic_WK_GABA      
;
PROBLEM: Suspect C-H Bond in CIF:  C40      --H1SA      .       1.42 Ang.  
RESPONSE: Due to Disordered Solvent/Chain on Special Position
;
_vrf_PLAT220_Badjic_WK_GABA      
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.8 Ratio 
RESPONSE: Due to Patrial Occupancy Disordered Terminal Carboxylic Acid
;
_vrf_PLAT420_Badjic_WK_GABA      
;
PROBLEM: D-H Without Acceptor       O8       --H8       .     Please Check 
RESPONSE: Due to Disordered Acceptor Solvent SQUEEZE'd Out
;
_vrf_PLAT910_Badjic_WK_GABA      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: Reflections Blocked by the Beamstop
;
# end Validation Reply Form
