# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_mo_mono_vs_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2382016'
loop_
_audit_author_name
_audit_author_address
Manas
;IIT Jammu
India
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-08-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 N O4 S'
_chemical_formula_sum            'C31 H25 N2 O4 S'
_chemical_formula_weight         521.59
_chemical_absolute_configuration ,
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.664(4)
_cell_length_b                   13.778(6)
_cell_length_c                   19.369(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2579.1(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.8316.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ,
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16029
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                3730
_reflns_number_total             4296
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1465 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.127
_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)+(0.0381P)²+3.0371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C2(H2), C9(H9), C10(H10), C16(H16), C17(H17), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S1 S 0.48045(15) 0.45001(10) 0.30830(7) 0.0457(3) Uani 1 1 d . . . . .
O1 O 0.5799(5) 0.9645(3) 0.3881(2) 0.0708(13) Uani 1 1 d . . . . .
O2 O 0.1779(4) 0.6965(3) 0.37322(19) 0.0543(10) Uani 1 1 d . . . . .
O3 O 0.5111(4) 0.6930(3) 0.08113(17) 0.0533(10) Uani 1 1 d . . . . .
O4 O 0.7341(5) 0.6691(4) 0.0987(2) 0.0681(13) Uani 1 1 d . . . . .
C1 C 0.4710(5) 0.5814(4) 0.4179(2) 0.0374(11) Uani 1 1 d . . . . .
N2 N 0.8135(6) 0.6621(5) 0.2705(3) 0.0793(18) Uani 1 1 d . . . . .
C32 C 0.1378(7) 0.7066(4) 0.0742(3) 0.0552(15) Uani 1 1 d . . . . .
H32 H 0.069179 0.715833 0.041167 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2751(7) 0.7096(4) 0.0550(3) 0.0541(15) Uani 1 1 d . . . . .
H2 H 0.300172 0.722572 0.009544 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3757(6) 0.6928(4) 0.1054(3) 0.0445(12) Uani 1 1 d . . . . .
C4 C 0.3443(5) 0.6760(4) 0.1743(2) 0.0372(11) Uani 1 1 d . . . . .
C5 C 0.4567(5) 0.6616(4) 0.2232(2) 0.0376(11) Uani 1 1 d . . . . .
C6 C 0.4176(5) 0.6471(4) 0.2985(2) 0.0365(11) Uani 1 1 d . . . . .
H6 H 0.324781 0.618604 0.297034 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5030(5) 0.5753(3) 0.3409(2) 0.0377(11) Uani 1 1 d . . . . .
H7 H 0.600671 0.592514 0.334855 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2993(5) 0.4367(4) 0.3174(3) 0.0441(12) Uani 1 1 d . . . . .
C9 C 0.2411(6) 0.4161(4) 0.3819(3) 0.0539(14) Uani 1 1 d . . . . .
H9 H 0.297908 0.404123 0.419675 0.065 Uiso 1 1 calc R U . . .
C10 C 0.0970(7) 0.4134(5) 0.3894(4) 0.0648(17) Uani 1 1 d . . . . .
H10 H 0.059436 0.399843 0.432518 0.078 Uiso 1 1 calc R U . . .
C11 C 0.0092(7) 0.4305(4) 0.3345(4) 0.0650(17) Uani 1 1 d . . . . .
C12 C -0.1455(7) 0.4363(6) 0.3444(5) 0.096(3) Uani 1 1 d . . . . .
H12A H -0.170828 0.402658 0.385922 0.144 Uiso 1 1 calc R U . . .
H12B H -0.191122 0.406749 0.305672 0.144 Uiso 1 1 calc R U . . .
H12C H -0.172963 0.503036 0.347830 0.144 Uiso 1 1 calc R U . . .
C13 C 0.3978(5) 0.7453(4) 0.3353(2) 0.0381(11) Uani 1 1 d . . . . .
H13 H 0.343573 0.786967 0.304466 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5310(6) 0.8010(4) 0.3540(2) 0.0431(12) Uani 1 1 d . . . . .
H14A H 0.588649 0.760442 0.383139 0.052 Uiso 1 1 calc R U . . .
H14B H 0.582308 0.815003 0.312113 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4998(7) 0.8947(4) 0.3911(3) 0.0518(14) Uani 1 1 d . . . . .
C16 C 0.3744(7) 0.8986(5) 0.4325(3) 0.0578(16) Uani 1 1 d . . . . .
H16 H 0.351988 0.956008 0.455191 0.069 Uiso 1 1 calc R U . . .
C17 C 0.2909(6) 0.8226(4) 0.4388(3) 0.0530(15) Uani 1 1 d . . . . .
H17 H 0.215864 0.828017 0.468593 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3098(5) 0.7276(4) 0.4006(3) 0.0420(12) Uani 1 1 d . . . . .
C19 C 0.0769(6) 0.6621(5) 0.4210(4) 0.0679(18) Uani 1 1 d . . . . .
H19A H -0.005509 0.644063 0.396473 0.102 Uiso 1 1 calc R U . . .
H19B H 0.055524 0.712444 0.453547 0.102 Uiso 1 1 calc R U . . .
H19C H 0.112744 0.606650 0.445067 0.102 Uiso 1 1 calc R U . . .
C20 C 0.3784(6) 0.6505(4) 0.4458(2) 0.0416(12) Uani 1 1 d . . . . .
C21 C 0.5386(6) 0.5164(4) 0.4623(3) 0.0491(14) Uani 1 1 d . . . . .
H21 H 0.603228 0.473256 0.444324 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5108(7) 0.5154(5) 0.5325(3) 0.0584(16) Uani 1 1 d . . . . .
H22 H 0.555313 0.471331 0.561351 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4169(8) 0.5799(6) 0.5590(3) 0.071(2) Uani 1 1 d . . . . .
H23 H 0.396562 0.578485 0.605962 0.085 Uiso 1 1 calc R U . . .
C24 C 0.3524(7) 0.6467(5) 0.5173(3) 0.0598(16) Uani 1 1 d . . . . .
H24 H 0.290133 0.690367 0.536733 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1010(6) 0.6897(4) 0.1426(3) 0.0513(14) Uani 1 1 d . . . . .
H25 H 0.008087 0.688065 0.155047 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2019(5) 0.6756(4) 0.1919(3) 0.0441(12) Uani 1 1 d . . . . .
H26 H 0.175996 0.665524 0.237617 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6194(6) 0.6750(4) 0.1245(3) 0.0481(13) Uani 1 1 d . . . . .
C28 C 0.5886(5) 0.6659(4) 0.1980(3) 0.0404(12) Uani 1 1 d . . . . .
C29 C 0.7127(6) 0.6615(5) 0.2391(3) 0.0542(15) Uani 1 1 d . . . . .
C30 C 0.2115(6) 0.4491(4) 0.2615(3) 0.0530(14) Uani 1 1 d . . . . .
H30 H 0.248422 0.459382 0.217786 0.064 Uiso 1 1 calc R U . . .
C31 C 0.0682(6) 0.4463(5) 0.2702(4) 0.0646(17) Uani 1 1 d . . . . .
H31 H 0.011063 0.455147 0.232064 0.078 Uiso 1 1 calc R U . . .


_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
S1 C7 1.851(5) . ?
S1 C8 1.769(5) . ?
O1 C15 1.235(7) . ?
O2 C18 1.446(6) . ?
O2 C19 1.426(7) . ?
O3 C3 1.390(7) . ?
O3 C27 1.364(7) . ?
O4 C27 1.219(7) . ?
C1 C7 1.525(6) . ?
C1 C20 1.414(7) . ?
C1 C21 1.403(7) . ?
N2 C29 1.148(8) . ?
C32 H32 0.9300 . ?
C32 C2 1.379(9) . ?
C32 C25 1.390(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(8) . ?
C3 C4 1.389(7) . ?
C4 C5 1.455(7) . ?
C4 C26 1.418(7) . ?
C5 C6 1.521(6) . ?
C5 C28 1.366(7) . ?
C6 H6 0.9800 . ?
C6 C7 1.528(6) . ?
C6 C13 1.542(7) . ?
C7 H7 0.9800 . ?
C8 C9 1.398(8) . ?
C8 C30 1.387(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.400(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(9) . ?
C11 C12 1.510(9) . ?
C11 C31 1.387(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.541(7) . ?
C13 C18 1.544(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.509(7) . ?
C15 C16 1.454(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.328(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.514(8) . ?
C18 C20 1.527(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C24 1.409(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.380(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.460(7) . ?
C28 C29 1.441(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.395(8) . ?
C31 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S1 C7 100.3(2) . . ?
C19 O2 C18 117.6(4) . . ?
C27 O3 C3 120.9(4) . . ?
C20 C1 C7 122.7(4) . . ?
C21 C1 C7 118.0(5) . . ?
C21 C1 C20 119.3(4) . . ?
C2 C32 H32 119.7 . . ?
C2 C32 C25 120.5(5) . . ?
C25 C32 H32 119.7 . . ?
C32 C2 H2 120.8 . . ?
C32 C2 C3 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
O3 C3 C2 114.8(5) . . ?
C4 C3 O3 122.0(5) . . ?
C4 C3 C2 123.2(5) . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 C26 116.4(5) . . ?
C26 C4 C5 124.6(4) . . ?
C4 C5 C6 117.2(4) . . ?
C28 C5 C4 117.3(4) . . ?
C28 C5 C6 125.5(4) . . ?
C5 C6 H6 104.6 . . ?
C5 C6 C7 117.8(4) . . ?
C5 C6 C13 111.0(4) . . ?
C7 C6 H6 104.6 . . ?
C7 C6 C13 112.8(4) . . ?
C13 C6 H6 104.6 . . ?
S1 C7 H7 107.4 . . ?
C1 C7 S1 111.2(3) . . ?
C1 C7 C6 112.3(4) . . ?
C1 C7 H7 107.4 . . ?
C6 C7 S1 110.9(3) . . ?
C6 C7 H7 107.4 . . ?
C9 C8 S1 120.6(4) . . ?
C30 C8 S1 121.0(4) . . ?
C30 C8 C9 118.4(5) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(7) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 121.3(7) . . ?
C10 C11 C31 117.8(6) . . ?
C31 C11 C12 120.8(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13 107.4 . . ?
C6 C13 C18 107.9(4) . . ?
C14 C13 C6 116.2(4) . . ?
C14 C13 H13 107.4 . . ?
C14 C13 C18 110.3(4) . . ?
C18 C13 H13 107.4 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.8(5) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
O1 C15 C14 121.2(6) . . ?
O1 C15 C16 121.3(5) . . ?
C16 C15 C14 117.4(5) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 117.8 . . ?
C16 C17 C18 124.3(5) . . ?
C18 C17 H17 117.8 . . ?
O2 C18 C13 103.4(4) . . ?
O2 C18 C17 109.2(4) . . ?
O2 C18 C20 112.8(4) . . ?
C17 C18 C13 109.2(4) . . ?
C17 C18 C20 112.0(4) . . ?
C20 C18 C13 109.9(4) . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C20 C18 121.6(4) . . ?
C24 C20 C1 117.7(5) . . ?
C24 C20 C18 120.8(5) . . ?
C1 C21 H21 119.4 . . ?
C22 C21 C1 121.2(6) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(6) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
C20 C24 H24 119.3 . . ?
C23 C24 C20 121.5(6) . . ?
C23 C24 H24 119.3 . . ?
C32 C25 H25 119.9 . . ?
C26 C25 C32 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C4 C26 H26 119.4 . . ?
C25 C26 C4 121.3(5) . . ?
C25 C26 H26 119.4 . . ?
O3 C27 C28 117.4(5) . . ?
O4 C27 O3 117.2(5) . . ?
O4 C27 C28 125.4(5) . . ?
C5 C28 C27 122.8(5) . . ?
C5 C28 C29 125.2(5) . . ?
C29 C28 C27 111.9(5) . . ?
N2 C29 C28 176.7(7) . . ?
C8 C30 H30 119.7 . . ?
C8 C30 C31 120.7(6) . . ?
C31 C30 H30 119.7 . . ?
C11 C31 C30 121.3(6) . . ?
C11 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C10 174.9(5) . . . . ?
S1 C8 C30 C31 -174.8(5) . . . . ?
O1 C15 C16 C17 -176.8(6) . . . . ?
O2 C18 C20 C1 91.1(6) . . . . ?
O2 C18 C20 C24 -89.6(6) . . . . ?
O3 C3 C4 C5 2.4(8) . . . . ?
O3 C3 C4 C26 -178.6(5) . . . . ?
O3 C27 C28 C5 9.1(8) . . . . ?
O3 C27 C28 C29 -171.4(5) . . . . ?
O4 C27 C28 C5 -171.9(6) . . . . ?
O4 C27 C28 C29 7.6(9) . . . . ?
C1 C20 C24 C23 1.5(9) . . . . ?
C1 C21 C22 C23 -0.9(9) . . . . ?
C32 C2 C3 O3 177.3(5) . . . . ?
C32 C2 C3 C4 -1.9(9) . . . . ?
C32 C25 C26 C4 -1.1(8) . . . . ?
C2 C32 C25 C26 -0.2(9) . . . . ?
C2 C3 C4 C5 -178.5(5) . . . . ?
C2 C3 C4 C26 0.6(8) . . . . ?
C3 O3 C27 O4 174.6(5) . . . . ?
C3 O3 C27 C28 -6.3(7) . . . . ?
C3 C4 C5 C6 177.8(5) . . . . ?
C3 C4 C5 C28 0.2(7) . . . . ?
C3 C4 C26 C25 1.0(8) . . . . ?
C4 C5 C6 C7 143.0(5) . . . . ?
C4 C5 C6 C13 -84.8(5) . . . . ?
C4 C5 C28 C27 -5.9(8) . . . . ?
C4 C5 C28 C29 174.6(5) . . . . ?
C5 C4 C26 C25 180.0(5) . . . . ?
C5 C6 C7 S1 -65.5(5) . . . . ?
C5 C6 C7 C1 169.4(4) . . . . ?
C5 C6 C13 C14 -75.8(5) . . . . ?
C5 C6 C13 C18 159.8(4) . . . . ?
C6 C5 C28 C27 176.7(5) . . . . ?
C6 C5 C28 C29 -2.7(9) . . . . ?
C6 C13 C14 C15 -178.7(4) . . . . ?
C6 C13 C18 O2 -65.0(5) . . . . ?
C6 C13 C18 C17 178.8(4) . . . . ?
C6 C13 C18 C20 55.6(5) . . . . ?
C7 S1 C8 C9 -79.2(5) . . . . ?
C7 S1 C8 C30 99.0(5) . . . . ?
C7 C1 C20 C18 -3.3(8) . . . . ?
C7 C1 C20 C24 177.4(5) . . . . ?
C7 C1 C21 C22 -177.6(5) . . . . ?
C7 C6 C13 C14 59.0(5) . . . . ?
C7 C6 C13 C18 -65.4(5) . . . . ?
C8 S1 C7 C1 67.1(4) . . . . ?
C8 S1 C7 C6 -58.7(4) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C8 C30 C31 C11 -0.4(11) . . . . ?
C9 C8 C30 C31 3.4(9) . . . . ?
C9 C10 C11 C12 -174.5(6) . . . . ?
C9 C10 C11 C31 2.8(10) . . . . ?
C10 C11 C31 C30 -2.7(10) . . . . ?
C12 C11 C31 C30 174.6(6) . . . . ?
C13 C6 C7 S1 163.0(3) . . . . ?
C13 C6 C7 C1 37.9(6) . . . . ?
C13 C14 C15 O1 -152.8(5) . . . . ?
C13 C14 C15 C16 29.2(7) . . . . ?
C13 C18 C20 C1 -23.7(7) . . . . ?
C13 C18 C20 C24 155.6(5) . . . . ?
C14 C13 C18 O2 167.1(4) . . . . ?
C14 C13 C18 C17 51.0(6) . . . . ?
C14 C13 C18 C20 -72.2(5) . . . . ?
C14 C15 C16 C17 1.2(9) . . . . ?
C15 C16 C17 C18 -4.6(10) . . . . ?
C16 C17 C18 O2 -134.8(6) . . . . ?
C16 C17 C18 C13 -22.5(8) . . . . ?
C16 C17 C18 C20 99.5(7) . . . . ?
C17 C18 C20 C1 -145.2(5) . . . . ?
C17 C18 C20 C24 34.0(7) . . . . ?
C18 C13 C14 C15 -55.5(5) . . . . ?
C18 C20 C24 C23 -177.8(6) . . . . ?
C19 O2 C18 C13 172.2(5) . . . . ?
C19 O2 C18 C17 -71.6(6) . . . . ?
C19 O2 C18 C20 53.5(6) . . . . ?
C20 C1 C7 S1 -128.5(4) . . . . ?
C20 C1 C7 C6 -3.5(7) . . . . ?
C20 C1 C21 C22 3.4(8) . . . . ?
C21 C1 C7 S1 52.5(6) . . . . ?
C21 C1 C7 C6 177.5(5) . . . . ?
C21 C1 C20 C18 175.6(5) . . . . ?
C21 C1 C20 C24 -3.7(8) . . . . ?
C21 C22 C23 C24 -1.3(10) . . . . ?
C22 C23 C24 C20 1.0(11) . . . . ?
C25 C32 C2 C3 1.7(9) . . . . ?
C26 C4 C5 C6 -1.2(7) . . . . ?
C26 C4 C5 C28 -178.8(5) . . . . ?
C27 O3 C3 C2 -178.3(5) . . . . ?
C27 O3 C3 C4 0.9(8) . . . . ?
C28 C5 C6 C7 -39.7(7) . . . . ?
C28 C5 C6 C13 92.6(6) . . . . ?
C30 C8 C9 C10 -3.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_vs_389_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2382041'
loop_
_audit_author_name
_audit_author_address
'Manas Khatua'
;IIT Jammu
India
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.114(C24 H13 N O3)'
_chemical_formula_sum            'C2.74 H1.49 N0.11 O0.34'
_chemical_formula_weight         41.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   19.7206(8)
_cell_length_b                   9.0822(3)
_cell_length_c                   19.9389(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.2230(10)
_cell_angle_gamma                90
_cell_volume                     3476.5(2)
_cell_formula_units_Z            70
_cell_measurement_reflns_used    9184
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.814
_cell_measurement_theta_min      2.476
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1710 before and 0.1007 after correction.
The Ratio of minimum to maximum transmission is 0.4295.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ,
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21711
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         2.124
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.633
_reflns_Friedel_fraction_full    0.778
_reflns_Friedel_fraction_max     0.660
_reflns_number_gt                10589
_reflns_number_total             13733
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 3444 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.4(9)
_refine_ls_extinction_coef       0.024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         13733
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.050
_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)+(0.1768P)²+1.1319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C012(H012), C014(H014), C016(H016), C01A(H01A), C01B(H01B), C01H(H01H),
 C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01R(H01R), C01U(H01U),
 C01W(H01W), C01X(H01X), C025(H025), C029(H029), C02A(H02A), C02B(H02B),
 C02C(H02C), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J),
 C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02S(H02S), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034)
2.b Idealised tetrahedral OH refined as rotating group:
 O002(H002), O003(H003), O006(H006), O009(H009)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.70576(18) 0.8711(5) 1.10917(18) 0.0325(8) Uani 1 1 d . . . . .
O002 O -0.1266(2) -0.0197(5) 0.6276(2) 0.0367(9) Uani 1 1 d . . . . .
H002 H -0.165004 -0.061101 0.626192 0.055 Uiso 1 1 calc R U . . .
O003 O 0.16168(19) 0.1267(5) 0.85520(19) 0.0358(9) Uani 1 1 d . . . . .
H003 H 0.190906 0.134549 0.892956 0.054 Uiso 1 1 calc R U . . .
O004 O 0.73917(19) 0.7290(5) 1.0332(2) 0.0363(9) Uani 1 1 d . . . . .
O005 O 0.31536(19) 0.2041(5) 0.34366(18) 0.0356(9) Uani 1 1 d . . . . .
O006 O 0.36774(19) 0.7611(5) 1.10916(19) 0.0348(9) Uani 1 1 d . . . . .
H006 H 0.328242 0.723326 1.105928 0.052 Uiso 1 1 calc R U . . .
O007 O 0.2376(2) -0.0018(5) 0.5495(2) 0.0417(10) Uani 1 1 d . . . . .
O008 O 0.19669(19) 0.1346(5) 0.6233(2) 0.0392(9) Uani 1 1 d . . . . .
O009 O 0.33780(19) -0.1744(5) 0.6324(2) 0.0390(9) Uani 1 1 d . . . . .
H009 H 0.305553 -0.131373 0.604479 0.059 Uiso 1 1 calc R U . . .
O00A O 0.2004(2) 0.4525(5) 1.1514(2) 0.0397(10) Uani 1 1 d . . . . .
O00B O 0.2522(2) 0.3205(5) 0.4048(2) 0.0431(10) Uani 1 1 d . . . . .
O00C O 0.2492(2) 0.5923(6) 1.0863(2) 0.0486(11) Uani 1 1 d . . . . .
N00D N 0.1243(3) -0.0196(6) 0.3922(3) 0.0402(12) Uani 1 1 d . . . . .
N00E N 0.6147(3) 0.7119(7) 0.8798(2) 0.0421(12) Uani 1 1 d . . . . .
C00F C 0.0274(3) 0.3175(6) 0.9253(2) 0.0265(10) Uani 1 1 d . . . . .
N00G N 0.3466(3) 0.3660(6) 0.5760(2) 0.0422(12) Uani 1 1 d . . . . .
C00H C 0.5122(3) 0.9602(6) 0.9642(2) 0.0272(10) Uani 1 1 d . . . . .
C00I C 0.1253(3) 0.1008(6) 0.5094(3) 0.0306(11) Uani 1 1 d . . . . .
C00J C 0.6940(3) 0.8093(6) 1.0458(3) 0.0301(11) Uani 1 1 d . . . . .
N00K N 0.1391(3) 0.6477(7) 0.9256(3) 0.0492(14) Uani 1 1 d . . . . .
C00L C 0.4725(3) 0.0511(6) 0.5795(2) 0.0278(10) Uani 1 1 d . . . . .
C00M C 0.6283(3) 0.8395(6) 0.9981(2) 0.0286(10) Uani 1 1 d . . . . .
C00N C -0.0568(3) 0.2717(6) 0.3578(3) 0.0292(11) Uani 1 1 d . . . . .
C00O C 0.0042(3) 0.1972(6) 0.4737(3) 0.0284(10) Uani 1 1 d . . . . .
C00P C 0.5176(3) 1.0257(6) 0.9042(2) 0.0278(10) Uani 1 1 d . . . . .
H00P H 0.562668 1.044731 0.896773 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.0923(3) 0.2600(6) 0.9195(3) 0.0289(10) Uani 1 1 d . . . . .
H00Q H 0.132166 0.274774 0.955986 0.035 Uiso 1 1 calc R U . . .
C00R C 0.0049(3) 0.2540(6) 0.4102(3) 0.0299(11) Uani 1 1 d . . . . .
H00R H 0.048215 0.282482 0.400939 0.036 Uiso 1 1 calc R U . . .
C00S C 0.0810(3) 0.4181(6) 1.0435(3) 0.0264(10) Uani 1 1 d . . . . .
C00T C -0.0989(3) 0.3537(6) 0.8759(3) 0.0284(10) Uani 1 1 d . . . . .
C00U C 0.3846(3) 0.9560(6) 0.9230(3) 0.0282(10) Uani 1 1 d . . . . .
C00V C 0.4582(3) -0.1556(7) 0.6799(3) 0.0349(12) Uani 1 1 d . . . . .
H00V H 0.454351 -0.231873 0.711417 0.042 Uiso 1 1 calc R U . . .
C00W C 0.4442(3) 0.9251(6) 0.9763(3) 0.0286(11) Uani 1 1 d . . . . .
C00X C -0.1117(3) 0.3294(7) 0.2390(3) 0.0399(13) Uani 1 1 d . . . . .
H00X H -0.108656 0.360078 0.194255 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.4068(3) -0.0135(6) 0.5797(2) 0.0294(11) Uani 1 1 d . . . . .
H00Y H 0.367256 0.011176 0.544489 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.4000(3) -0.1112(7) 0.6303(3) 0.0314(11) Uani 1 1 d . . . . .
C010 C 0.5784(3) 0.9282(6) 1.0149(2) 0.0273(10) Uani 1 1 d . . . . .
C011 C 0.3546(3) 0.3101(6) 0.5262(3) 0.0323(11) Uani 1 1 d . . . . .
C012 C -0.0443(3) 0.4472(6) 0.9907(3) 0.0317(11) Uani 1 1 d . . . . .
H012 H -0.048962 0.496425 1.031452 0.038 Uiso 1 1 calc R U . . .
C013 C 0.0840(3) 0.2513(6) 0.5915(3) 0.0306(11) Uani 1 1 d . . . . .
C014 C 0.4369(3) 0.8585(6) 1.0383(3) 0.0277(10) Uani 1 1 d . . . . .
H014 H 0.476893 0.840852 1.074257 0.033 Uiso 1 1 calc R U . . .
C015 C 0.0709(3) 0.1803(6) 0.5242(3) 0.0285(10) Uani 1 1 d . . . . .
C016 C -0.0523(3) 0.3225(6) 0.2918(3) 0.0343(12) Uani 1 1 d . . . . .
H016 H -0.008579 0.351769 0.283704 0.041 Uiso 1 1 calc R U . . .
C017 C 0.3913(3) 1.0293(6) 0.8605(3) 0.0296(11) Uani 1 1 d . . . . .
C018 C 0.4583(3) 1.0667(6) 0.8522(3) 0.0295(11) Uani 1 1 d . . . . .
C019 C 0.3718(3) 0.8192(6) 1.0465(3) 0.0300(11) Uani 1 1 d . . . . .
C01A C 0.3189(3) 0.9068(7) 0.9332(3) 0.0315(11) Uani 1 1 d . . . . .
H01A H 0.278293 0.920482 0.897530 0.038 Uiso 1 1 calc R U . . .
C01B C -0.0644(3) 0.0866(6) 0.5524(3) 0.0297(11) Uani 1 1 d . . . . .
H01B H -0.022729 0.072837 0.586808 0.036 Uiso 1 1 calc R U . . .
C01C C 0.5946(3) 0.9968(6) 1.0822(2) 0.0268(10) Uani 1 1 d . . . . .
C01D C 0.0988(3) 0.1828(7) 0.8617(3) 0.0313(11) Uani 1 1 d . . . . .
C01E C 0.0197(3) 0.3960(6) 0.9861(3) 0.0287(11) Uani 1 1 d . . . . .
C01F C -0.0617(3) 0.1521(6) 0.4889(3) 0.0293(11) Uani 1 1 d . . . . .
C01G C -0.1215(3) 0.2305(6) 0.3715(3) 0.0305(11) Uani 1 1 d . . . . .
C01H C -0.1811(3) 0.2448(7) 0.3167(3) 0.0356(12) Uani 1 1 d . . . . .
H01H H -0.225629 0.221878 0.324614 0.043 Uiso 1 1 calc R U . . .
C01I C -0.2213(3) 0.4023(7) 0.8276(3) 0.0380(13) Uani 1 1 d . . . . .
H01I H -0.261178 0.393223 0.790672 0.046 Uiso 1 1 calc R U . . .
C01J C -0.1231(3) 0.1707(6) 0.4378(3) 0.0310(11) Uani 1 1 d . . . . .
C01K C 0.5503(3) 1.0999(6) 1.1031(3) 0.0304(11) Uani 1 1 d . . . . .
H01K H 0.506967 1.124465 1.073152 0.036 Uiso 1 1 calc R U . . .
C01L C -0.1687(3) 0.4909(7) 0.9405(3) 0.0352(12) Uani 1 1 d . . . . .
H01L H -0.172060 0.542388 0.981107 0.042 Uiso 1 1 calc R U . . .
C01M C 0.3134(3) 0.8408(7) 0.9929(3) 0.0339(12) Uani 1 1 d . . . . .
H01M H 0.269030 0.808968 0.998211 0.041 Uiso 1 1 calc R U . . .
C01N C 0.6199(3) 0.7684(6) 0.9326(3) 0.0312(11) Uani 1 1 d . . . . .
C01O C 0.3644(3) 0.2427(6) 0.4642(3) 0.0308(11) Uani 1 1 d . . . . .
C01P C 0.6580(3) 0.9657(6) 1.1274(3) 0.0295(11) Uani 1 1 d . . . . .
C01Q C -0.0319(3) 0.2930(6) 0.8713(3) 0.0278(10) Uani 1 1 d . . . . .
C01R C -0.1888(3) 0.0622(7) 0.5148(3) 0.0349(12) Uani 1 1 d . . . . .
H01R H -0.231941 0.033194 0.524193 0.042 Uiso 1 1 calc R U . . .
C01S C 0.4815(3) 0.1444(6) 0.5236(2) 0.0292(11) Uani 1 1 d . . . . .
C01T C 0.1375(3) 0.5834(7) 0.9750(3) 0.0365(12) Uani 1 1 d . . . . .
C01U C 0.4668(3) 1.1408(7) 0.7923(3) 0.0343(12) Uani 1 1 d . . . . .
H01U H 0.512040 1.167797 0.787767 0.041 Uiso 1 1 calc R U . . .
C01V C 0.5305(3) 0.0169(6) 0.6332(3) 0.0297(11) Uani 1 1 d . . . . .
C01W C 0.5695(3) 1.1650(7) 1.1668(3) 0.0340(12) Uani 1 1 d . . . . .
H01W H 0.539429 1.234551 1.180635 0.041 Uiso 1 1 calc R U . . .
C01X C 0.0404(3) 0.1558(7) 0.8087(3) 0.0344(12) Uani 1 1 d . . . . .
H01X H 0.044712 0.099717 0.769692 0.041 Uiso 1 1 calc R U . . .
C01Y C 0.4294(3) 0.1048(6) 0.3963(3) 0.0320(11) Uani 1 1 d . . . . .
C01Z C 0.3753(3) 0.1292(6) 0.3389(3) 0.0332(12) Uani 1 1 d . . . . .
C020 C 0.1232(3) 0.0340(6) 0.4444(3) 0.0315(11) Uani 1 1 d . . . . .
C021 C 0.5967(3) 0.0883(6) 0.6354(3) 0.0296(11) Uani 1 1 d . . . . .
C022 C 0.1461(3) 0.2264(7) 0.6389(3) 0.0333(12) Uani 1 1 d . . . . .
C023 C 0.1898(3) 0.0742(7) 0.5601(3) 0.0342(12) Uani 1 1 d . . . . .
C024 C 0.4238(3) 0.1658(6) 0.4616(3) 0.0284(11) Uani 1 1 d . . . . .
C025 C 0.0366(3) 0.3485(6) 0.6110(3) 0.0311(11) Uani 1 1 d . . . . .
H025 H -0.006299 0.369497 0.579530 0.037 Uiso 1 1 calc R U . . .
C026 C -0.1273(3) 0.0428(6) 0.5646(3) 0.0319(11) Uani 1 1 d . . . . .
C027 C 0.1360(3) 0.5041(6) 1.0366(3) 0.0326(11) Uani 1 1 d . . . . .
C028 C 0.0859(3) 0.3436(6) 1.1088(3) 0.0307(11) Uani 1 1 d . . . . .
C029 C -0.2266(3) 0.4778(7) 0.8873(3) 0.0386(13) Uani 1 1 d . . . . .
H029 H -0.269720 0.519614 0.891025 0.046 Uiso 1 1 calc R U . . .
C02A C 0.6559(3) 0.0658(7) 0.6899(3) 0.0366(13) Uani 1 1 d . . . . .
H02A H 0.652455 0.003443 0.727232 0.044 Uiso 1 1 calc R U . . .
C02B C 0.3338(3) 1.0648(7) 0.8065(3) 0.0366(12) Uani 1 1 d . . . . .
H02B H 0.288022 1.040884 0.810640 0.044 Uiso 1 1 calc R U . . .
C02C C 0.3774(3) 0.0798(7) 0.2737(3) 0.0382(13) Uani 1 1 d . . . . .
H02C H 0.339867 0.098431 0.235350 0.046 Uiso 1 1 calc R U . . .
C02D C 0.3068(3) 0.2593(7) 0.4044(3) 0.0339(12) Uani 1 1 d . . . . .
C02E C -0.1039(3) 0.4285(6) 0.9358(3) 0.0307(11) Uani 1 1 d . . . . .
C02F C 0.0439(3) 0.1765(7) 1.1837(3) 0.0391(13) Uani 1 1 d . . . . .
H02F H 0.008576 0.112457 1.191766 0.047 Uiso 1 1 calc R U . . .
C02G C 0.4101(3) 1.1737(7) 0.7410(3) 0.0399(13) Uani 1 1 d . . . . .
H02G H 0.415998 1.223477 0.700809 0.048 Uiso 1 1 calc R U . . .
C02H C 0.0347(3) 0.2486(7) 1.1219(3) 0.0351(12) Uani 1 1 d . . . . .
H02H H -0.006925 0.233830 1.087576 0.042 Uiso 1 1 calc R U . . .
C02I C 0.7245(3) 0.2248(7) 0.6350(3) 0.0408(13) Uani 1 1 d . . . . .
H02I H 0.767938 0.269720 0.634787 0.049 Uiso 1 1 calc R U . . .
C02J C 0.5449(3) 0.2033(7) 0.5247(3) 0.0356(12) Uani 1 1 d . . . . .
H02J H 0.550386 0.262152 0.486936 0.043 Uiso 1 1 calc R U . . .
C02K C 0.6331(3) 1.1296(7) 1.2113(3) 0.0383(13) Uani 1 1 d . . . . .
H02K H 0.645613 1.174166 1.255530 0.046 Uiso 1 1 calc R U . . .
C02L C -0.1591(3) 0.3411(7) 0.8216(3) 0.0371(12) Uani 1 1 d . . . . .
H02L H -0.156582 0.289856 0.780655 0.045 Uiso 1 1 calc R U . . .
C02M C 0.5217(3) -0.0875(6) 0.6829(3) 0.0328(11) Uani 1 1 d . . . . .
H02M H 0.560255 -0.111707 0.719413 0.039 Uiso 1 1 calc R U . . .
C02N C 0.1141(3) 0.3858(7) 0.7212(3) 0.0394(13) Uani 1 1 d . . . . .
H02N H 0.124052 0.431955 0.765110 0.047 Uiso 1 1 calc R U . . .
C02O C 0.0510(3) 0.4136(6) 0.6747(3) 0.0348(12) Uani 1 1 d . . . . .
H02O H 0.017979 0.477880 0.687254 0.042 Uiso 1 1 calc R U . . .
C02P C 0.1564(3) 0.2910(8) 1.2234(3) 0.0420(14) Uani 1 1 d . . . . .
H02P H 0.197774 0.306477 1.257967 0.050 Uiso 1 1 calc R U . . .
C02Q C 0.4870(3) 0.0250(7) 0.3863(3) 0.0395(13) Uani 1 1 d . . . . .
H02Q H 0.524536 0.005385 0.424536 0.047 Uiso 1 1 calc R U . . .
C02R C 0.6037(3) 0.1803(6) 0.5806(3) 0.0323(11) Uani 1 1 d . . . . .
C02S C 0.6684(3) 0.2501(8) 0.5819(3) 0.0403(13) Uani 1 1 d . . . . .
H02S H 0.672596 0.314749 0.545662 0.048 Uiso 1 1 calc R U . . .
C02T C 0.1988(3) 0.5213(7) 1.0916(3) 0.0345(12) Uani 1 1 d . . . . .
C02U C 0.1462(3) 0.3626(7) 1.1604(3) 0.0362(12) Uani 1 1 d . . . . .
C02V C 0.7185(3) 0.1333(7) 0.6894(3) 0.0384(13) Uani 1 1 d . . . . .
H02V H 0.757650 0.117407 0.726475 0.046 Uiso 1 1 calc R U . . .
C02W C -0.1872(3) 0.1229(7) 0.4523(3) 0.0346(12) Uani 1 1 d . . . . .
H02W H -0.229328 0.133268 0.418200 0.041 Uiso 1 1 calc R U . . .
C02X C 0.1049(4) 0.1960(8) 1.2350(3) 0.0473(15) Uani 1 1 d . . . . .
H02X H 0.111011 0.144801 1.277525 0.057 Uiso 1 1 calc R U . . .
C02Y C -0.0233(3) 0.2105(7) 0.8132(3) 0.0341(12) Uani 1 1 d . . . . .
H02Y H -0.062645 0.192802 0.776514 0.041 Uiso 1 1 calc R U . . .
C02Z C 0.6780(3) 1.0298(7) 1.1914(3) 0.0345(12) Uani 1 1 d . . . . .
H02Z H 0.721522 1.006347 1.221213 0.041 Uiso 1 1 calc R U . . .
C030 C 0.4353(4) 0.0029(8) 0.2659(3) 0.0464(15) Uani 1 1 d . . . . .
H030 H 0.437860 -0.031326 0.221583 0.056 Uiso 1 1 calc R U . . .
C031 C 0.3436(3) 1.1346(7) 0.7474(3) 0.0389(13) Uani 1 1 d . . . . .
H031 H 0.304543 1.155721 0.710933 0.047 Uiso 1 1 calc R U . . .
C032 C -0.1763(3) 0.2910(7) 0.2519(3) 0.0414(14) Uani 1 1 d . . . . .
H032 H -0.217073 0.296829 0.215827 0.050 Uiso 1 1 calc R U . . .
C033 C 0.4900(4) -0.0252(8) 0.3222(3) 0.0498(16) Uani 1 1 d . . . . .
H033 H 0.529508 -0.079153 0.316148 0.060 Uiso 1 1 calc R U . . .
C034 C 0.1621(3) 0.2913(8) 0.7037(3) 0.0403(14) Uani 1 1 d . . . . .
H034 H 0.205070 0.271135 0.735190 0.048 Uiso 1 1 calc R U . . .


_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
O001 C00J 1.353(6) . ?
O001 C01P 1.383(6) . ?
O002 H002 0.8400 . ?
O002 C026 1.376(6) . ?
O003 H003 0.8400 . ?
O003 C01D 1.374(6) . ?
O004 C00J 1.221(6) . ?
O005 C01Z 1.386(6) . ?
O005 C02D 1.357(6) . ?
O006 H006 0.8400 . ?
O006 C019 1.375(6) . ?
O007 C023 1.226(7) . ?
O008 C022 1.389(7) . ?
O008 C023 1.354(7) . ?
O009 H009 0.8400 . ?
O009 C00Z 1.365(6) . ?
O00A C02T 1.340(7) . ?
O00A C02U 1.389(7) . ?
O00B C02D 1.213(7) . ?
O00C C02T 1.210(7) . ?
N00D C020 1.152(7) . ?
N00E C01N 1.155(7) . ?
C00F C00Q 1.412(7) . ?
C00F C01E 1.444(7) . ?
C00F C01Q 1.414(6) . ?
N00G C011 1.158(7) . ?
C00H C00P 1.361(7) . ?
C00H C00W 1.450(7) . ?
C00H C010 1.486(7) . ?
C00I C015 1.379(7) . ?
C00I C020 1.424(7) . ?
C00I C023 1.451(7) . ?
C00J C00M 1.448(7) . ?
N00K C01T 1.151(8) . ?
C00L C00Y 1.423(7) . ?
C00L C01S 1.443(7) . ?
C00L C01V 1.412(7) . ?
C00M C010 1.372(7) . ?
C00M C01N 1.431(7) . ?
C00N C00R 1.421(7) . ?
C00N C016 1.417(7) . ?
C00N C01G 1.415(7) . ?
C00O C00R 1.369(7) . ?
C00O C015 1.471(7) . ?
C00O C01F 1.458(7) . ?
C00P H00P 0.9500 . ?
C00P C018 1.424(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C01D 1.381(7) . ?
C00R H00R 0.9500 . ?
C00S C01E 1.476(7) . ?
C00S C027 1.369(7) . ?
C00S C028 1.451(7) . ?
C00T C01Q 1.453(7) . ?
C00T C02E 1.398(7) . ?
C00T C02L 1.418(7) . ?
C00U C00W 1.422(7) . ?
C00U C017 1.446(7) . ?
C00U C01A 1.427(7) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.392(7) . ?
C00V C02M 1.386(8) . ?
C00W C014 1.412(7) . ?
C00X H00X 0.9500 . ?
C00X C016 1.386(7) . ?
C00X C032 1.399(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.372(7) . ?
C010 C01C 1.448(7) . ?
C011 C01O 1.431(7) . ?
C012 H012 0.9500 . ?
C012 C01E 1.368(7) . ?
C012 C02E 1.421(7) . ?
C013 C015 1.457(7) . ?
C013 C022 1.384(7) . ?
C013 C025 1.405(8) . ?
C014 H014 0.9500 . ?
C014 C019 1.378(7) . ?
C016 H016 0.9500 . ?
C017 C018 1.410(7) . ?
C017 C02B 1.409(7) . ?
C018 C01U 1.413(7) . ?
C019 C01M 1.395(7) . ?
C01A H01A 0.9500 . ?
C01A C01M 1.360(7) . ?
C01B H01B 0.9500 . ?
C01B C01F 1.412(7) . ?
C01B C026 1.377(7) . ?
C01C C01K 1.407(7) . ?
C01C C01P 1.393(7) . ?
C01D C01X 1.394(7) . ?
C01F C01J 1.404(7) . ?
C01G C01H 1.417(7) . ?
C01G C01J 1.436(7) . ?
C01H H01H 0.9500 . ?
C01H C032 1.382(8) . ?
C01I H01I 0.9500 . ?
C01I C029 1.398(8) . ?
C01I C02L 1.377(8) . ?
C01J C02W 1.427(7) . ?
C01K H01K 0.9500 . ?
C01K C01W 1.372(7) . ?
C01L H01L 0.9500 . ?
C01L C029 1.375(8) . ?
C01L C02E 1.420(7) . ?
C01M H01M 0.9500 . ?
C01O C024 1.374(7) . ?
C01O C02D 1.454(7) . ?
C01P C02Z 1.376(7) . ?
C01Q C02Y 1.422(7) . ?
C01R H01R 0.9500 . ?
C01R C026 1.391(7) . ?
C01R C02W 1.369(8) . ?
C01S C024 1.489(7) . ?
C01S C02J 1.355(8) . ?
C01T C027 1.430(8) . ?
C01U H01U 0.9500 . ?
C01U C02G 1.365(8) . ?
C01V C021 1.450(7) . ?
C01V C02M 1.411(7) . ?
C01W H01W 0.9500 . ?
C01W C02K 1.398(8) . ?
C01X H01X 0.9500 . ?
C01X C02Y 1.373(8) . ?
C01Y C01Z 1.392(7) . ?
C01Y C024 1.442(7) . ?
C01Y C02Q 1.400(8) . ?
C01Z C02C 1.385(7) . ?
C021 C02A 1.415(7) . ?
C021 C02R 1.408(7) . ?
C022 C034 1.388(8) . ?
C025 H025 0.9500 . ?
C025 C02O 1.371(7) . ?
C027 C02T 1.461(7) . ?
C028 C02H 1.398(8) . ?
C028 C02U 1.394(7) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02V 1.380(8) . ?
C02B H02B 0.9500 . ?
C02B C031 1.391(8) . ?
C02C H02C 0.9500 . ?
C02C C030 1.377(9) . ?
C02F H02F 0.9500 . ?
C02F C02H 1.370(8) . ?
C02F C02X 1.401(9) . ?
C02G H02G 0.9500 . ?
C02G C031 1.391(8) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02S 1.364(8) . ?
C02I C02V 1.394(8) . ?
C02J H02J 0.9500 . ?
C02J C02R 1.427(7) . ?
C02K H02K 0.9500 . ?
C02K C02Z 1.387(8) . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02N C02O 1.393(8) . ?
C02N C034 1.381(9) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C02U 1.388(8) . ?
C02P C02X 1.392(9) . ?
C02Q H02Q 0.9500 . ?
C02Q C033 1.373(8) . ?
C02R C02S 1.419(8) . ?
C02S H02S 0.9500 . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C030 C033 1.391(9) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00J O001 C01P 121.4(4) . . ?
C026 O002 H002 109.5 . . ?
C01D O003 H003 109.5 . . ?
C02D O005 C01Z 121.6(4) . . ?
C019 O006 H006 109.5 . . ?
C023 O008 C022 121.8(4) . . ?
C00Z O009 H009 109.5 . . ?
C02T O00A C02U 121.8(4) . . ?
C00Q C00F C01E 121.4(4) . . ?
C00Q C00F C01Q 119.2(4) . . ?
C01Q C00F C01E 119.4(4) . . ?
C00P C00H C00W 120.2(4) . . ?
C00P C00H C010 116.7(4) . . ?
C00W C00H C010 123.0(4) . . ?
C015 C00I C020 123.7(5) . . ?
C015 C00I C023 122.6(5) . . ?
C020 C00I C023 113.7(5) . . ?
O001 C00J C00M 118.2(4) . . ?
O004 C00J O001 117.6(4) . . ?
O004 C00J C00M 124.2(5) . . ?
C00Y C00L C01S 121.2(4) . . ?
C01V C00L C00Y 119.1(4) . . ?
C01V C00L C01S 119.6(5) . . ?
C010 C00M C00J 122.3(5) . . ?
C010 C00M C01N 123.2(4) . . ?
C01N C00M C00J 114.5(4) . . ?
C016 C00N C00R 119.7(5) . . ?
C01G C00N C00R 119.1(4) . . ?
C01G C00N C016 121.2(5) . . ?
C00R C00O C015 118.4(4) . . ?
C00R C00O C01F 119.7(4) . . ?
C01F C00O C015 121.9(4) . . ?
C00H C00P H00P 118.7 . . ?
C00H C00P C018 122.5(5) . . ?
C018 C00P H00P 118.7 . . ?
C00F C00Q H00Q 119.5 . . ?
C01D C00Q C00F 121.0(4) . . ?
C01D C00Q H00Q 119.5 . . ?
C00N C00R H00R 118.9 . . ?
C00O C00R C00N 122.3(5) . . ?
C00O C00R H00R 118.9 . . ?
C027 C00S C01E 121.8(5) . . ?
C027 C00S C028 117.7(5) . . ?
C028 C00S C01E 120.5(5) . . ?
C02E C00T C01Q 118.8(4) . . ?
C02E C00T C02L 118.8(5) . . ?
C02L C00T C01Q 122.4(5) . . ?
C00W C00U C017 120.8(5) . . ?
C00W C00U C01A 117.0(5) . . ?
C01A C00U C017 122.1(5) . . ?
C00Z C00V H00V 120.3 . . ?
C02M C00V H00V 120.3 . . ?
C02M C00V C00Z 119.4(5) . . ?
C00U C00W C00H 118.0(5) . . ?
C014 C00W C00H 121.5(4) . . ?
C014 C00W C00U 120.4(5) . . ?
C016 C00X H00X 120.1 . . ?
C016 C00X C032 119.8(5) . . ?
C032 C00X H00X 120.1 . . ?
C00L C00Y H00Y 119.6 . . ?
C00Z C00Y C00L 120.7(4) . . ?
C00Z C00Y H00Y 119.6 . . ?
O009 C00Z C00V 117.2(5) . . ?
O009 C00Z C00Y 122.3(5) . . ?
C00Y C00Z C00V 120.4(5) . . ?
C00M C010 C00H 121.1(4) . . ?
C00M C010 C01C 117.5(4) . . ?
C01C C010 C00H 121.3(4) . . ?
N00G C011 C01O 179.3(6) . . ?
C01E C012 H012 119.3 . . ?
C01E C012 C02E 121.4(5) . . ?
C02E C012 H012 119.3 . . ?
C022 C013 C015 120.0(5) . . ?
C022 C013 C025 117.0(5) . . ?
C025 C013 C015 123.0(5) . . ?
C00W C014 H014 120.0 . . ?
C019 C014 C00W 120.0(5) . . ?
C019 C014 H014 120.0 . . ?
C00I C015 C00O 121.8(5) . . ?
C00I C015 C013 116.5(5) . . ?
C013 C015 C00O 121.7(5) . . ?
C00N C016 H016 120.1 . . ?
C00X C016 C00N 119.8(5) . . ?
C00X C016 H016 120.1 . . ?
C018 C017 C00U 119.0(5) . . ?
C02B C017 C00U 123.1(5) . . ?
C02B C017 C018 117.8(5) . . ?
C017 C018 C00P 119.2(5) . . ?
C017 C018 C01U 120.6(5) . . ?
C01U C018 C00P 120.2(5) . . ?
O006 C019 C014 117.2(5) . . ?
O006 C019 C01M 122.7(4) . . ?
C014 C019 C01M 120.1(5) . . ?
C00U C01A H01A 119.3 . . ?
C01M C01A C00U 121.3(5) . . ?
C01M C01A H01A 119.3 . . ?
C01F C01B H01B 120.0 . . ?
C026 C01B H01B 120.0 . . ?
C026 C01B C01F 120.0(5) . . ?
C01K C01C C010 122.7(5) . . ?
C01P C01C C010 119.1(4) . . ?
C01P C01C C01K 118.1(4) . . ?
O003 C01D C00Q 121.7(4) . . ?
O003 C01D C01X 118.1(5) . . ?
C00Q C01D C01X 120.3(5) . . ?
C00F C01E C00S 119.6(4) . . ?
C012 C01E C00F 120.0(5) . . ?
C012 C01E C00S 120.4(5) . . ?
C01B C01F C00O 121.5(5) . . ?
C01J C01F C00O 118.5(4) . . ?
C01J C01F C01B 119.9(5) . . ?
C00N C01G C01H 116.9(5) . . ?
C00N C01G C01J 119.3(4) . . ?
C01H C01G C01J 123.7(5) . . ?
C01G C01H H01H 119.1 . . ?
C032 C01H C01G 121.8(5) . . ?
C032 C01H H01H 119.1 . . ?
C029 C01I H01I 119.5 . . ?
C02L C01I H01I 119.5 . . ?
C02L C01I C029 120.9(5) . . ?
C01F C01J C01G 121.0(5) . . ?
C01F C01J C02W 118.3(5) . . ?
C02W C01J C01G 120.6(5) . . ?
C01C C01K H01K 120.0 . . ?
C01W C01K C01C 120.1(5) . . ?
C01W C01K H01K 120.0 . . ?
C029 C01L H01L 119.5 . . ?
C029 C01L C02E 121.0(5) . . ?
C02E C01L H01L 119.5 . . ?
C019 C01M H01M 119.5 . . ?
C01A C01M C019 121.0(5) . . ?
C01A C01M H01M 119.5 . . ?
N00E C01N C00M 178.4(6) . . ?
C011 C01O C02D 115.4(4) . . ?
C024 C01O C011 122.2(5) . . ?
C024 C01O C02D 122.3(5) . . ?
O001 C01P C01C 121.4(4) . . ?
C02Z C01P O001 116.0(5) . . ?
C02Z C01P C01C 122.5(5) . . ?
C00F C01Q C00T 119.8(4) . . ?
C00F C01Q C02Y 118.1(5) . . ?
C02Y C01Q C00T 122.1(4) . . ?
C026 C01R H01R 119.9 . . ?
C02W C01R H01R 119.9 . . ?
C02W C01R C026 120.2(5) . . ?
C00L C01S C024 120.8(5) . . ?
C02J C01S C00L 119.7(5) . . ?
C02J C01S C024 119.3(5) . . ?
N00K C01T C027 179.5(7) . . ?
C018 C01U H01U 119.9 . . ?
C02G C01U C018 120.2(5) . . ?
C02G C01U H01U 119.9 . . ?
C00L C01V C021 119.5(5) . . ?
C02M C01V C00L 118.2(5) . . ?
C02M C01V C021 122.3(5) . . ?
C01K C01W H01W 119.8 . . ?
C01K C01W C02K 120.4(5) . . ?
C02K C01W H01W 119.8 . . ?
C01D C01X H01X 120.1 . . ?
C02Y C01X C01D 119.8(5) . . ?
C02Y C01X H01X 120.1 . . ?
C01Z C01Y C024 118.6(5) . . ?
C01Z C01Y C02Q 117.3(5) . . ?
C02Q C01Y C024 124.0(5) . . ?
O005 C01Z C01Y 121.8(5) . . ?
C02C C01Z O005 115.6(5) . . ?
C02C C01Z C01Y 122.6(5) . . ?
N00D C020 C00I 177.3(6) . . ?
C02A C021 C01V 122.5(5) . . ?
C02R C021 C01V 119.3(4) . . ?
C02R C021 C02A 118.2(5) . . ?
C013 C022 O008 120.9(5) . . ?
C013 C022 C034 122.9(5) . . ?
C034 C022 O008 116.2(5) . . ?
O007 C023 O008 118.1(5) . . ?
O007 C023 C00I 124.1(5) . . ?
O008 C023 C00I 117.8(5) . . ?
C01O C024 C01S 122.1(5) . . ?
C01O C024 C01Y 118.0(5) . . ?
C01Y C024 C01S 119.9(4) . . ?
C013 C025 H025 119.4 . . ?
C02O C025 C013 121.2(5) . . ?
C02O C025 H025 119.4 . . ?
O002 C026 C01B 117.3(5) . . ?
O002 C026 C01R 121.9(5) . . ?
C01B C026 C01R 120.7(5) . . ?
C00S C027 C01T 123.0(5) . . ?
C00S C027 C02T 122.7(5) . . ?
C01T C027 C02T 114.3(5) . . ?
C02H C028 C00S 123.6(5) . . ?
C02U C028 C00S 118.4(5) . . ?
C02U C028 C02H 118.0(5) . . ?
C01I C029 H029 120.4 . . ?
C01L C029 C01I 119.3(5) . . ?
C01L C029 H029 120.4 . . ?
C021 C02A H02A 119.6 . . ?
C02V C02A C021 120.8(5) . . ?
C02V C02A H02A 119.6 . . ?
C017 C02B H02B 119.8 . . ?
C031 C02B C017 120.5(5) . . ?
C031 C02B H02B 119.8 . . ?
C01Z C02C H02C 120.9 . . ?
C030 C02C C01Z 118.3(5) . . ?
C030 C02C H02C 120.9 . . ?
O005 C02D C01O 117.4(4) . . ?
O00B C02D O005 117.8(5) . . ?
O00B C02D C01O 124.8(5) . . ?
C00T C02E C012 120.6(5) . . ?
C00T C02E C01L 119.4(5) . . ?
C01L C02E C012 120.0(5) . . ?
C02H C02F H02F 119.6 . . ?
C02H C02F C02X 120.8(6) . . ?
C02X C02F H02F 119.6 . . ?
C01U C02G H02G 119.9 . . ?
C01U C02G C031 120.2(5) . . ?
C031 C02G H02G 119.9 . . ?
C028 C02H H02H 119.7 . . ?
C02F C02H C028 120.6(5) . . ?
C02F C02H H02H 119.7 . . ?
C02S C02I H02I 119.8 . . ?
C02S C02I C02V 120.4(5) . . ?
C02V C02I H02I 119.8 . . ?
C01S C02J H02J 118.8 . . ?
C01S C02J C02R 122.4(5) . . ?
C02R C02J H02J 118.8 . . ?
C01W C02K H02K 119.8 . . ?
C02Z C02K C01W 120.4(5) . . ?
C02Z C02K H02K 119.8 . . ?
C00T C02L H02L 119.7 . . ?
C01I C02L C00T 120.5(5) . . ?
C01I C02L H02L 119.7 . . ?
C00V C02M C01V 121.6(5) . . ?
C00V C02M H02M 119.2 . . ?
C01V C02M H02M 119.2 . . ?
C02O C02N H02N 119.9 . . ?
C034 C02N H02N 119.9 . . ?
C034 C02N C02O 120.3(5) . . ?
C025 C02O C02N 120.2(5) . . ?
C025 C02O H02O 119.9 . . ?
C02N C02O H02O 119.9 . . ?
C02U C02P H02P 120.7 . . ?
C02U C02P C02X 118.7(5) . . ?
C02X C02P H02P 120.7 . . ?
C01Y C02Q H02Q 119.5 . . ?
C033 C02Q C01Y 121.0(6) . . ?
C033 C02Q H02Q 119.5 . . ?
C021 C02R C02J 119.2(5) . . ?
C021 C02R C02S 119.8(5) . . ?
C02S C02R C02J 121.0(5) . . ?
C02I C02S C02R 120.4(5) . . ?
C02I C02S H02S 119.8 . . ?
C02R C02S H02S 119.8 . . ?
O00A C02T C027 117.5(5) . . ?
O00C C02T O00A 118.2(5) . . ?
O00C C02T C027 124.3(5) . . ?
O00A C02U C028 121.9(5) . . ?
C02P C02U O00A 115.8(5) . . ?
C02P C02U C028 122.3(5) . . ?
C02A C02V C02I 120.4(5) . . ?
C02A C02V H02V 119.8 . . ?
C02I C02V H02V 119.8 . . ?
C01J C02W H02W 119.6 . . ?
C01R C02W C01J 120.8(5) . . ?
C01R C02W H02W 119.6 . . ?
C02F C02X H02X 120.2 . . ?
C02P C02X C02F 119.6(5) . . ?
C02P C02X H02X 120.2 . . ?
C01Q C02Y H02Y 119.2 . . ?
C01X C02Y C01Q 121.7(5) . . ?
C01X C02Y H02Y 119.2 . . ?
C01P C02Z C02K 118.4(5) . . ?
C01P C02Z H02Z 120.8 . . ?
C02K C02Z H02Z 120.8 . . ?
C02C C030 H030 119.5 . . ?
C02C C030 C033 120.9(5) . . ?
C033 C030 H030 119.5 . . ?
C02B C031 C02G 120.7(5) . . ?
C02B C031 H031 119.6 . . ?
C02G C031 H031 119.6 . . ?
C00X C032 H032 119.7 . . ?
C01H C032 C00X 120.5(5) . . ?
C01H C032 H032 119.7 . . ?
C02Q C033 C030 119.9(6) . . ?
C02Q C033 H033 120.1 . . ?
C030 C033 H033 120.1 . . ?
C022 C034 H034 120.8 . . ?
C02N C034 C022 118.4(5) . . ?
C02N C034 H034 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00J C00M C010 0.2(8) . . . . ?
O001 C00J C00M C01N -179.3(5) . . . . ?
O001 C01P C02Z C02K 177.8(5) . . . . ?
O003 C01D C01X C02Y -179.7(5) . . . . ?
O004 C00J C00M C010 178.7(5) . . . . ?
O004 C00J C00M C01N -0.9(8) . . . . ?
O005 C01Z C02C C030 -179.2(5) . . . . ?
O006 C019 C01M C01A 175.9(5) . . . . ?
O008 C022 C034 C02N 178.8(5) . . . . ?
C00F C00Q C01D O003 179.7(5) . . . . ?
C00F C00Q C01D C01X -2.2(8) . . . . ?
C00F C01Q C02Y C01X -0.2(8) . . . . ?
C00H C00P C018 C017 -4.6(8) . . . . ?
C00H C00P C018 C01U 176.9(5) . . . . ?
C00H C00W C014 C019 -176.4(5) . . . . ?
C00H C010 C01C C01K -1.9(8) . . . . ?
C00H C010 C01C C01P -178.6(5) . . . . ?
C00J O001 C01P C01C 2.6(7) . . . . ?
C00J O001 C01P C02Z -175.5(5) . . . . ?
C00J C00M C010 C00H 178.5(5) . . . . ?
C00J C00M C010 C01C 2.3(8) . . . . ?
C00L C00Y C00Z O009 179.5(5) . . . . ?
C00L C00Y C00Z C00V -3.9(8) . . . . ?
C00L C01S C024 C01O 69.2(7) . . . . ?
C00L C01S C024 C01Y -110.8(6) . . . . ?
C00L C01S C02J C02R -1.9(8) . . . . ?
C00L C01V C021 C02A 176.2(5) . . . . ?
C00L C01V C021 C02R -5.8(7) . . . . ?
C00L C01V C02M C00V 0.0(8) . . . . ?
C00M C010 C01C C01K 174.3(5) . . . . ?
C00M C010 C01C C01P -2.4(7) . . . . ?
C00N C01G C01H C032 2.5(9) . . . . ?
C00N C01G C01J C01F -0.2(8) . . . . ?
C00N C01G C01J C02W -177.6(5) . . . . ?
C00O C01F C01J C01G 1.0(8) . . . . ?
C00O C01F C01J C02W 178.4(5) . . . . ?
C00P C00H C00W C00U 2.3(8) . . . . ?
C00P C00H C00W C014 -179.4(5) . . . . ?
C00P C00H C010 C00M -58.9(7) . . . . ?
C00P C00H C010 C01C 117.1(5) . . . . ?
C00P C018 C01U C02G 176.8(5) . . . . ?
C00Q C00F C01E C00S 0.5(8) . . . . ?
C00Q C00F C01E C012 -178.4(5) . . . . ?
C00Q C00F C01Q C00T -178.9(5) . . . . ?
C00Q C00F C01Q C02Y 0.1(7) . . . . ?
C00Q C01D C01X C02Y 2.1(9) . . . . ?
C00R C00N C016 C00X 175.2(5) . . . . ?
C00R C00N C01G C01H -177.5(5) . . . . ?
C00R C00N C01G C01J -0.6(8) . . . . ?
C00R C00O C015 C00I -55.5(7) . . . . ?
C00R C00O C015 C013 122.0(6) . . . . ?
C00R C00O C01F C01B 177.0(5) . . . . ?
C00R C00O C01F C01J -1.1(8) . . . . ?
C00S C027 C02T O00A -2.1(8) . . . . ?
C00S C027 C02T O00C 177.3(6) . . . . ?
C00S C028 C02H C02F 177.0(5) . . . . ?
C00S C028 C02U O00A 1.3(8) . . . . ?
C00S C028 C02U C02P -177.4(5) . . . . ?
C00T C01Q C02Y C01X 178.8(5) . . . . ?
C00U C00W C014 C019 1.9(8) . . . . ?
C00U C017 C018 C00P 2.7(7) . . . . ?
C00U C017 C018 C01U -178.9(5) . . . . ?
C00U C017 C02B C031 -179.5(5) . . . . ?
C00U C01A C01M C019 0.2(8) . . . . ?
C00W C00H C00P C018 2.0(8) . . . . ?
C00W C00H C010 C00M 121.2(6) . . . . ?
C00W C00H C010 C01C -62.8(7) . . . . ?
C00W C00U C017 C018 1.6(7) . . . . ?
C00W C00U C017 C02B -178.9(5) . . . . ?
C00W C00U C01A C01M 3.6(8) . . . . ?
C00W C014 C019 O006 -177.1(5) . . . . ?
C00W C014 C019 C01M 2.0(8) . . . . ?
C00Y C00L C01S C024 -5.2(8) . . . . ?
C00Y C00L C01S C02J -179.5(5) . . . . ?
C00Y C00L C01V C021 -176.7(5) . . . . ?
C00Y C00L C01V C02M 3.7(7) . . . . ?
C00Z C00V C02M C01V -5.7(8) . . . . ?
C010 C00H C00P C018 -177.9(5) . . . . ?
C010 C00H C00W C00U -177.7(5) . . . . ?
C010 C00H C00W C014 0.6(8) . . . . ?
C010 C01C C01K C01W -177.8(5) . . . . ?
C010 C01C C01P O001 0.0(7) . . . . ?
C010 C01C C01P C02Z 178.0(5) . . . . ?
C011 C01O C024 C01S 1.4(8) . . . . ?
C011 C01O C024 C01Y -178.6(5) . . . . ?
C011 C01O C02D O005 176.5(5) . . . . ?
C011 C01O C02D O00B -2.5(9) . . . . ?
C013 C022 C034 C02N -0.6(9) . . . . ?
C013 C025 C02O C02N 1.0(8) . . . . ?
C014 C019 C01M C01A -3.1(8) . . . . ?
C015 C00I C023 O007 176.3(6) . . . . ?
C015 C00I C023 O008 -2.2(8) . . . . ?
C015 C00O C00R C00N 178.8(5) . . . . ?
C015 C00O C01F C01B -1.5(8) . . . . ?
C015 C00O C01F C01J -179.5(5) . . . . ?
C015 C013 C022 O008 0.2(8) . . . . ?
C015 C013 C022 C034 179.5(5) . . . . ?
C015 C013 C025 C02O -179.7(5) . . . . ?
C016 C00N C00R C00O -176.1(5) . . . . ?
C016 C00N C01G C01H -0.9(8) . . . . ?
C016 C00N C01G C01J 176.0(5) . . . . ?
C016 C00X C032 C01H -0.7(10) . . . . ?
C017 C00U C00W C00H -4.1(7) . . . . ?
C017 C00U C00W C014 177.6(5) . . . . ?
C017 C00U C01A C01M -178.6(5) . . . . ?
C017 C018 C01U C02G -1.6(8) . . . . ?
C017 C02B C031 C02G -1.5(9) . . . . ?
C018 C017 C02B C031 0.0(8) . . . . ?
C018 C01U C02G C031 0.0(9) . . . . ?
C01A C00U C00W C00H 173.7(5) . . . . ?
C01A C00U C00W C014 -4.6(7) . . . . ?
C01A C00U C017 C018 -176.1(5) . . . . ?
C01A C00U C017 C02B 3.4(8) . . . . ?
C01B C01F C01J C01G -177.1(5) . . . . ?
C01B C01F C01J C02W 0.4(8) . . . . ?
C01C C01K C01W C02K 0.0(8) . . . . ?
C01C C01P C02Z C02K -0.3(8) . . . . ?
C01D C01X C02Y C01Q -0.9(9) . . . . ?
C01E C00F C00Q C01D 178.8(5) . . . . ?
C01E C00F C01Q C00T 3.4(7) . . . . ?
C01E C00F C01Q C02Y -177.6(5) . . . . ?
C01E C00S C027 C01T 2.5(8) . . . . ?
C01E C00S C027 C02T -176.7(5) . . . . ?
C01E C00S C028 C02H 0.0(8) . . . . ?
C01E C00S C028 C02U 177.2(5) . . . . ?
C01E C012 C02E C00T 1.4(8) . . . . ?
C01E C012 C02E C01L -176.1(5) . . . . ?
C01F C00O C00R C00N 0.3(8) . . . . ?
C01F C00O C015 C00I 122.9(6) . . . . ?
C01F C00O C015 C013 -59.5(7) . . . . ?
C01F C01B C026 O002 -179.7(5) . . . . ?
C01F C01B C026 C01R 0.0(9) . . . . ?
C01F C01J C02W C01R 0.8(8) . . . . ?
C01G C00N C00R C00O 0.5(8) . . . . ?
C01G C00N C016 C00X -1.4(8) . . . . ?
C01G C01H C032 C00X -1.8(9) . . . . ?
C01G C01J C02W C01R 178.3(5) . . . . ?
C01H C01G C01J C01F 176.5(5) . . . . ?
C01H C01G C01J C02W -0.9(8) . . . . ?
C01J C01G C01H C032 -174.3(6) . . . . ?
C01K C01C C01P O001 -176.8(5) . . . . ?
C01K C01C C01P C02Z 1.2(8) . . . . ?
C01K C01W C02K C02Z 0.9(9) . . . . ?
C01N C00M C010 C00H -2.0(8) . . . . ?
C01N C00M C010 C01C -178.2(5) . . . . ?
C01P O001 C00J O004 178.7(5) . . . . ?
C01P O001 C00J C00M -2.7(7) . . . . ?
C01P C01C C01K C01W -1.0(8) . . . . ?
C01Q C00F C00Q C01D 1.1(8) . . . . ?
C01Q C00F C01E C00S 178.2(5) . . . . ?
C01Q C00F C01E C012 -0.8(8) . . . . ?
C01Q C00T C02E C012 1.3(8) . . . . ?
C01Q C00T C02E C01L 178.8(5) . . . . ?
C01Q C00T C02L C01I -178.9(5) . . . . ?
C01S C00L C00Y C00Z 174.9(5) . . . . ?
C01S C00L C01V C021 6.5(7) . . . . ?
C01S C00L C01V C02M -173.0(5) . . . . ?
C01S C02J C02R C021 2.6(8) . . . . ?
C01S C02J C02R C02S -176.5(6) . . . . ?
C01T C027 C02T O00A 178.6(5) . . . . ?
C01T C027 C02T O00C -2.0(9) . . . . ?
C01U C02G C031 C02B 1.5(9) . . . . ?
C01V C00L C00Y C00Z -1.8(8) . . . . ?
C01V C00L C01S C024 171.5(5) . . . . ?
C01V C00L C01S C02J -2.8(8) . . . . ?
C01V C021 C02A C02V 178.6(5) . . . . ?
C01V C021 C02R C02J 1.3(8) . . . . ?
C01V C021 C02R C02S -179.6(5) . . . . ?
C01W C02K C02Z C01P -0.8(9) . . . . ?
C01Y C01Z C02C C030 0.3(9) . . . . ?
C01Y C02Q C033 C030 0.0(11) . . . . ?
C01Z O005 C02D O00B -178.3(5) . . . . ?
C01Z O005 C02D C01O 2.7(8) . . . . ?
C01Z C01Y C024 C01O 1.4(8) . . . . ?
C01Z C01Y C024 C01S -178.6(5) . . . . ?
C01Z C01Y C02Q C033 0.8(9) . . . . ?
C01Z C02C C030 C033 0.4(10) . . . . ?
C020 C00I C015 C00O 2.6(8) . . . . ?
C020 C00I C015 C013 -175.1(5) . . . . ?
C020 C00I C023 O007 -2.0(8) . . . . ?
C020 C00I C023 O008 179.5(5) . . . . ?
C021 C01V C02M C00V -179.6(5) . . . . ?
C021 C02A C02V C02I -0.2(9) . . . . ?
C021 C02R C02S C02I 2.1(9) . . . . ?
C022 O008 C023 O007 177.6(5) . . . . ?
C022 O008 C023 C00I -3.8(8) . . . . ?
C022 C013 C015 C00I -5.6(7) . . . . ?
C022 C013 C015 C00O 176.6(5) . . . . ?
C022 C013 C025 C02O -1.0(8) . . . . ?
C023 O008 C022 C013 4.8(8) . . . . ?
C023 O008 C022 C034 -174.6(5) . . . . ?
C023 C00I C015 C00O -175.6(5) . . . . ?
C023 C00I C015 C013 6.7(8) . . . . ?
C024 C01O C02D O005 -4.4(8) . . . . ?
C024 C01O C02D O00B 176.7(6) . . . . ?
C024 C01S C02J C02R -176.3(5) . . . . ?
C024 C01Y C01Z O005 -3.1(8) . . . . ?
C024 C01Y C01Z C02C 177.4(5) . . . . ?
C024 C01Y C02Q C033 -177.5(6) . . . . ?
C025 C013 C015 C00I 172.9(5) . . . . ?
C025 C013 C015 C00O -4.8(8) . . . . ?
C025 C013 C022 O008 -178.5(5) . . . . ?
C025 C013 C022 C034 0.9(8) . . . . ?
C026 C01B C01F C00O -178.8(5) . . . . ?
C026 C01B C01F C01J -0.8(8) . . . . ?
C026 C01R C02W C01J -1.6(9) . . . . ?
C027 C00S C01E C00F 66.1(7) . . . . ?
C027 C00S C01E C012 -115.0(6) . . . . ?
C027 C00S C028 C02H -177.7(5) . . . . ?
C027 C00S C028 C02U -0.6(7) . . . . ?
C028 C00S C01E C00F -111.5(5) . . . . ?
C028 C00S C01E C012 67.4(7) . . . . ?
C028 C00S C027 C01T -179.8(5) . . . . ?
C028 C00S C027 C02T 0.9(8) . . . . ?
C029 C01I C02L C00T -0.2(9) . . . . ?
C029 C01L C02E C00T 0.5(8) . . . . ?
C029 C01L C02E C012 178.1(6) . . . . ?
C02A C021 C02R C02J 179.4(5) . . . . ?
C02A C021 C02R C02S -1.5(8) . . . . ?
C02B C017 C018 C00P -176.9(5) . . . . ?
C02B C017 C018 C01U 1.6(8) . . . . ?
C02C C030 C033 C02Q -0.6(11) . . . . ?
C02D O005 C01Z C01Y 1.0(8) . . . . ?
C02D O005 C01Z C02C -179.5(5) . . . . ?
C02D C01O C024 C01S -177.7(5) . . . . ?
C02D C01O C024 C01Y 2.3(8) . . . . ?
C02E C00T C01Q C00F -3.6(8) . . . . ?
C02E C00T C01Q C02Y 177.4(5) . . . . ?
C02E C00T C02L C01I 0.5(8) . . . . ?
C02E C012 C01E C00F -1.7(8) . . . . ?
C02E C012 C01E C00S 179.4(5) . . . . ?
C02E C01L C029 C01I -0.2(9) . . . . ?
C02H C028 C02U O00A 178.6(5) . . . . ?
C02H C028 C02U C02P -0.1(8) . . . . ?
C02H C02F C02X C02P 0.6(9) . . . . ?
C02J C01S C024 C01O -116.5(6) . . . . ?
C02J C01S C024 C01Y 63.5(7) . . . . ?
C02J C02R C02S C02I -178.7(6) . . . . ?
C02L C00T C01Q C00F 175.8(5) . . . . ?
C02L C00T C01Q C02Y -3.1(8) . . . . ?
C02L C00T C02E C012 -178.2(5) . . . . ?
C02L C00T C02E C01L -0.7(8) . . . . ?
C02L C01I C029 C01L 0.1(9) . . . . ?
C02M C00V C00Z O009 -175.6(5) . . . . ?
C02M C00V C00Z C00Y 7.7(8) . . . . ?
C02M C01V C021 C02A -4.2(8) . . . . ?
C02M C01V C021 C02R 173.8(5) . . . . ?
C02O C02N C034 C022 0.5(9) . . . . ?
C02Q C01Y C01Z O005 178.6(5) . . . . ?
C02Q C01Y C01Z C02C -0.9(8) . . . . ?
C02Q C01Y C024 C01O 179.6(5) . . . . ?
C02Q C01Y C024 C01S -0.4(8) . . . . ?
C02R C021 C02A C02V 0.6(8) . . . . ?
C02S C02I C02V C02A 0.9(9) . . . . ?
C02T O00A C02U C028 -2.6(8) . . . . ?
C02T O00A C02U C02P 176.2(5) . . . . ?
C02U O00A C02T O00C -176.6(5) . . . . ?
C02U O00A C02T C027 2.8(8) . . . . ?
C02U C028 C02H C02F -0.1(8) . . . . ?
C02U C02P C02X C02F -0.8(9) . . . . ?
C02V C02I C02S C02R -1.8(10) . . . . ?
C02W C01R C026 O002 -179.1(5) . . . . ?
C02W C01R C026 C01B 1.2(9) . . . . ?
C02X C02F C02H C028 -0.1(9) . . . . ?
C02X C02P C02U O00A -178.2(5) . . . . ?
C02X C02P C02U C028 0.6(9) . . . . ?
C032 C00X C016 C00N 2.2(9) . . . . ?
C034 C02N C02O C025 -0.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_vs_168_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2382203'
loop_
_audit_author_name
_audit_author_address
'Manas Khatua'
;IIT Jammu
India
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H33 N O4 S2'
_chemical_formula_sum            'C39 H33 N O4 S2'
_chemical_formula_weight         643.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.190(2)
_cell_length_b                   16.147(3)
_cell_length_c                   16.952(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3336.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9619
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.118
_cell_measurement_theta_min      2.736
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1457 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.5870.
The λ/2 correction factor is Not present.
;
_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    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33778
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.491
_diffrn_reflns_theta_max         67.491
_diffrn_reflns_theta_min         3.780
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                5367
_reflns_number_total             5923
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.066
_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)+(0.0540P)²+0.4181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.90(2)
 0.10(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C006, C00A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 C006, C00A
 with sigma for 1-2 distances of 1.39 and sigma for 1-3 distances of 1.39
5.a Ternary CH refined with riding coordinates:
 C008(H008), C00D(H00D), C00G(H00G), C00K(H00K)
5.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00R(H00C,H00E)
5.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00S(H00S), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C019(H019)
5.d Idealised Me refined as rotating group:
 C00U(H00F,H00H,H00I), C018(H01A,H01B,H01C), C01A(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S001 S 0.47603(8) 0.31079(5) 0.81262(5) 0.0639(2) Uani 1 1 d . . . . .
S002 S 0.29365(8) 0.65754(6) 0.60820(7) 0.0749(3) Uani 1 1 d . . . . .
O003 O 0.35344(17) 0.48436(13) 0.62216(11) 0.0501(4) Uani 1 1 d . . . . .
O004 O 0.7546(2) 0.57567(16) 0.85880(15) 0.0678(6) Uani 1 1 d . . . . .
O005 O 0.7017(3) 0.5604(2) 0.98241(16) 0.0855(8) Uani 1 1 d . . . . .
C006 C 0.2260(2) 0.43760(17) 0.72447(16) 0.0474(6) Uani 1 1 d . U . . .
O007 O 0.1983(3) 0.7013(2) 0.8402(2) 0.1030(11) Uani 1 1 d . . . . .
C008 C 0.3695(2) 0.54561(17) 0.74824(16) 0.0438(6) Uani 1 1 d . . . . .
H008 H 0.413101 0.589646 0.721108 0.053 Uiso 1 1 calc R U . . .
C009 C 0.2870(2) 0.51091(17) 0.68773(16) 0.0455(6) Uani 1 1 d . . . . .
C00A C 0.2764(3) 0.38929(18) 0.78282(17) 0.0494(6) Uani 1 1 d . U . . .
C00B C 0.5537(2) 0.50896(17) 0.80515(17) 0.0459(6) Uani 1 1 d . . . . .
C00C C 0.6364(3) 0.53809(19) 0.74940(18) 0.0508(6) Uani 1 1 d . . . . .
C00D C 0.2088(3) 0.5806(2) 0.66099(19) 0.0541(7) Uani 1 1 d . . . . .
H00D H 0.153874 0.556958 0.623391 0.065 Uiso 1 1 calc R U . . .
N00E N 0.4589(4) 0.4757(3) 1.00244(19) 0.1006(13) Uani 1 1 d . . . . .
C00F C 0.6801(3) 0.5513(2) 0.9139(2) 0.0634(8) Uani 1 1 d . . . . .
C00G C 0.4492(2) 0.47513(18) 0.76986(16) 0.0448(6) Uani 1 1 d . . . . .
H00G H 0.471836 0.450598 0.718197 0.054 Uiso 1 1 calc R U . . .
C00H C 0.0654(4) 0.8764(2) 0.5686(2) 0.0687(9) Uani 1 1 d . . . . .
C00I C 0.5777(3) 0.5164(2) 0.88363(18) 0.0549(7) Uani 1 1 d . . . . .
C00J C 0.2012(3) 0.7405(2) 0.5942(2) 0.0586(8) Uani 1 1 d . . . . .
C00K C 0.3907(2) 0.40484(18) 0.81351(17) 0.0485(6) Uani 1 1 d . . . . .
H00K H 0.383278 0.422414 0.869822 0.058 Uiso 1 1 calc R U . . .
C00L C 0.1202(3) 0.4166(2) 0.69948(19) 0.0592(8) Uani 1 1 d . . . . .
H00L H 0.086366 0.448006 0.658849 0.071 Uiso 1 1 calc R U . . .
C00M C 0.5077(3) 0.4928(3) 0.94820(19) 0.0686(9) Uani 1 1 d . . . . .
C00N C 0.6253(3) 0.5364(2) 0.66660(19) 0.0601(8) Uani 1 1 d . . . . .
H00N H 0.558417 0.517653 0.643992 0.072 Uiso 1 1 calc R U . . .
C00O C 0.3140(3) 0.5856(2) 0.81975(19) 0.0566(7) Uani 1 1 d . . . . .
H00A H 0.287190 0.541210 0.855087 0.068 Uiso 1 1 calc R U . . .
H00B H 0.369609 0.617888 0.849211 0.068 Uiso 1 1 calc R U . . .
C00P C 0.2191(3) 0.6421(2) 0.7998(2) 0.0625(8) Uani 1 1 d . . . . .
C00Q C 0.7351(3) 0.5688(2) 0.7791(2) 0.0583(7) Uani 1 1 d . . . . .
C00R C 0.1483(3) 0.6178(2) 0.7309(2) 0.0602(8) Uani 1 1 d . . . . .
H00C H 0.108128 0.667512 0.712573 0.072 Uiso 1 1 calc R U . . .
H00E H 0.093071 0.577241 0.749421 0.072 Uiso 1 1 calc R U . . .
C00S C 0.2166(3) 0.3245(2) 0.8166(2) 0.0638(8) Uani 1 1 d . . . . .
H00S H 0.249151 0.292371 0.857323 0.077 Uiso 1 1 calc R U . . .
C00T C 0.4906(3) 0.29418(19) 0.7089(2) 0.0613(8) Uani 1 1 d . . . . .
C00U C 0.2990(3) 0.4437(2) 0.55852(19) 0.0647(8) Uani 1 1 d . . . . .
H00F H 0.353543 0.422252 0.521312 0.097 Uiso 1 1 calc R U . . .
H00H H 0.250937 0.483165 0.531406 0.097 Uiso 1 1 calc R U . . .
H00I H 0.255002 0.397719 0.579148 0.097 Uiso 1 1 calc R U . . .
C00V C 0.0645(3) 0.3514(2) 0.7326(2) 0.0679(9) Uani 1 1 d . . . . .
H00V H -0.006818 0.337460 0.714244 0.082 Uiso 1 1 calc R U . . .
C00W C 0.2115(3) 0.8107(2) 0.6397(2) 0.0715(9) Uani 1 1 d . . . . .
H00W H 0.265569 0.812796 0.680039 0.086 Uiso 1 1 calc R U . . .
C00X C 0.5194(5) 0.2693(3) 0.5448(3) 0.0884(13) Uani 1 1 d . . . . .
C00Y C 0.1442(4) 0.8777(2) 0.6273(3) 0.0731(10) Uani 1 1 d . . . . .
H00Y H 0.151974 0.925507 0.659415 0.088 Uiso 1 1 calc R U . . .
C00Z C 0.8198(3) 0.5932(3) 0.7300(3) 0.0785(11) Uani 1 1 d . . . . .
H00Z H 0.886487 0.612958 0.751976 0.094 Uiso 1 1 calc R U . . .
C010 C 0.4106(4) 0.2556(2) 0.6647(3) 0.0779(11) Uani 1 1 d . . . . .
H010 H 0.345172 0.237051 0.689465 0.094 Uiso 1 1 calc R U . . .
C011 C 0.0553(4) 0.8062(3) 0.5244(2) 0.0840(12) Uani 1 1 d . . . . .
H011 H 0.000542 0.803698 0.484569 0.101 Uiso 1 1 calc R U . . .
C012 C 0.1223(4) 0.7391(3) 0.5360(2) 0.0765(11) Uani 1 1 d . . . . .
H012 H 0.114332 0.691327 0.503754 0.092 Uiso 1 1 calc R U . . .
C013 C 0.5856(3) 0.3199(2) 0.6705(2) 0.0683(9) Uani 1 1 d . . . . .
H013 H 0.642028 0.346627 0.699555 0.082 Uiso 1 1 calc R U . . .
C014 C 0.7093(4) 0.5615(3) 0.6180(2) 0.0763(10) Uani 1 1 d . . . . .
H014 H 0.700075 0.559922 0.562336 0.092 Uiso 1 1 calc R U . . .
C015 C 0.1121(3) 0.3062(2) 0.7924(2) 0.0687(9) Uani 1 1 d . . . . .
H015 H 0.072577 0.262427 0.816823 0.082 Uiso 1 1 calc R U . . .
C016 C 0.5987(4) 0.3069(3) 0.5902(3) 0.0839(12) Uani 1 1 d . . . . .
H016 H 0.664757 0.324612 0.565678 0.101 Uiso 1 1 calc R U . . .
C017 C 0.4250(5) 0.2437(3) 0.5844(3) 0.0927(15) Uani 1 1 d . . . . .
H017 H 0.368526 0.217087 0.555247 0.111 Uiso 1 1 calc R U . . .
C018 C -0.0077(5) 0.9498(3) 0.5563(3) 0.1039(16) Uani 1 1 d . . . . .
H01A H -0.060423 0.937665 0.514216 0.156 Uiso 1 1 calc R U . . .
H01B H 0.036865 0.997831 0.541300 0.156 Uiso 1 1 calc R U . . .
H01C H -0.047237 0.961979 0.605240 0.156 Uiso 1 1 calc R U . . .
C019 C 0.8079(4) 0.5890(3) 0.6500(3) 0.0871(13) Uani 1 1 d . . . . .
H019 H 0.866615 0.604807 0.616375 0.105 Uiso 1 1 calc R U . . .
C01A C 0.5341(7) 0.2531(5) 0.4578(3) 0.139(3) Uani 1 1 d . . . . .
H01D H 0.462040 0.250478 0.432217 0.208 Uiso 1 1 calc R U . . .
H01E H 0.572479 0.200361 0.450292 0.208 Uiso 1 1 calc R U . . .
H01F H 0.577240 0.297964 0.434258 0.208 Uiso 1 1 calc R U . . .


_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
S001 C00K 1.841(3) . ?
S001 C00T 1.788(4) . ?
S002 C00D 1.848(3) . ?
S002 C00J 1.767(3) . ?
O003 C009 1.440(3) . ?
O003 C00U 1.427(4) . ?
O004 C00F 1.361(5) . ?
O004 C00Q 1.377(4) . ?
O005 C00F 1.200(4) . ?
C006 C009 1.531(4) . ?
C006 C00A 1.402(4) . ?
C006 C00L 1.398(4) . ?
O007 C00P 1.203(4) . ?
C008 H008 1.0000 . ?
C008 C009 1.542(4) . ?
C008 C00G 1.541(4) . ?
C008 C00O 1.531(4) . ?
C009 C00D 1.543(4) . ?
C00A C00K 1.508(4) . ?
C00A C00S 1.398(4) . ?
C00B C00C 1.460(4) . ?
C00B C00G 1.509(4) . ?
C00B C00I 1.368(4) . ?
C00C C00N 1.410(5) . ?
C00C C00Q 1.395(5) . ?
C00D H00D 1.0000 . ?
C00D C00R 1.520(5) . ?
N00E C00M 1.129(5) . ?
C00F C00I 1.462(5) . ?
C00G H00G 1.0000 . ?
C00G C00K 1.531(4) . ?
C00H C00Y 1.384(6) . ?
C00H C011 1.365(6) . ?
C00H C018 1.497(6) . ?
C00I C00M 1.439(5) . ?
C00J C00W 1.377(5) . ?
C00J C012 1.378(5) . ?
C00K H00K 1.0000 . ?
C00L H00L 0.9500 . ?
C00L C00V 1.373(5) . ?
C00N H00N 0.9500 . ?
C00N C014 1.376(5) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00O C00P 1.511(5) . ?
C00P C00R 1.505(5) . ?
C00Q C00Z 1.383(5) . ?
C00R H00C 0.9900 . ?
C00R H00E 0.9900 . ?
C00S H00S 0.9500 . ?
C00S C015 1.370(5) . ?
C00T C010 1.378(6) . ?
C00T C013 1.392(5) . ?
C00U H00F 0.9800 . ?
C00U H00H 0.9800 . ?
C00U H00I 0.9800 . ?
C00V H00V 0.9500 . ?
C00V C015 1.378(6) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.373(5) . ?
C00X C016 1.377(7) . ?
C00X C017 1.394(8) . ?
C00X C01A 1.510(7) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C019 1.365(7) . ?
C010 H010 0.9500 . ?
C010 C017 1.386(7) . ?
C011 H011 0.9500 . ?
C011 C012 1.371(6) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C016 1.385(6) . ?
C014 H014 0.9500 . ?
C014 C019 1.391(7) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C019 H019 0.9500 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?

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
C00T S001 C00K 100.84(14) . . ?
C00J S002 C00D 102.60(15) . . ?
C00U O003 C009 117.3(2) . . ?
C00F O004 C00Q 122.4(3) . . ?
C00A C006 C009 120.3(3) . . ?
C00L C006 C009 120.8(3) . . ?
C00L C006 C00A 118.9(3) . . ?
C009 C008 H008 107.4 . . ?
C00G C008 H008 107.4 . . ?
C00G C008 C009 107.5(2) . . ?
C00O C008 H008 107.4 . . ?
C00O C008 C009 113.1(2) . . ?
C00O C008 C00G 113.7(2) . . ?
O003 C009 C006 110.9(2) . . ?
O003 C009 C008 104.8(2) . . ?
O003 C009 C00D 109.7(2) . . ?
C006 C009 C008 109.1(2) . . ?
C006 C009 C00D 112.5(2) . . ?
C008 C009 C00D 109.5(2) . . ?
C006 C00A C00K 123.8(3) . . ?
C00S C00A C006 118.5(3) . . ?
C00S C00A C00K 117.7(3) . . ?
C00C C00B C00G 116.3(2) . . ?
C00I C00B C00C 117.0(3) . . ?
C00I C00B C00G 126.7(3) . . ?
C00N C00C C00B 124.8(3) . . ?
C00Q C00C C00B 118.5(3) . . ?
C00Q C00C C00N 116.7(3) . . ?
S002 C00D H00D 108.8 . . ?
C009 C00D S002 106.7(2) . . ?
C009 C00D H00D 108.8 . . ?
C00R C00D S002 112.6(2) . . ?
C00R C00D C009 111.1(3) . . ?
C00R C00D H00D 108.8 . . ?
O004 C00F C00I 116.1(3) . . ?
O005 C00F O004 118.8(3) . . ?
O005 C00F C00I 125.1(4) . . ?
C008 C00G H00G 105.0 . . ?
C00B C00G C008 111.1(2) . . ?
C00B C00G H00G 105.0 . . ?
C00B C00G C00K 118.0(2) . . ?
C00K C00G C008 111.6(2) . . ?
C00K C00G H00G 105.0 . . ?
C00Y C00H C018 120.1(4) . . ?
C011 C00H C00Y 118.0(4) . . ?
C011 C00H C018 121.9(4) . . ?
C00B C00I C00F 123.9(3) . . ?
C00B C00I C00M 126.1(3) . . ?
C00M C00I C00F 109.9(3) . . ?
C00W C00J S002 119.4(3) . . ?
C00W C00J C012 118.6(3) . . ?
C012 C00J S002 121.9(3) . . ?
S001 C00K H00K 107.0 . . ?
C00A C00K S001 112.4(2) . . ?
C00A C00K C00G 112.8(2) . . ?
C00A C00K H00K 107.0 . . ?
C00G C00K S001 110.1(2) . . ?
C00G C00K H00K 107.0 . . ?
C006 C00L H00L 119.4 . . ?
C00V C00L C006 121.2(3) . . ?
C00V C00L H00L 119.4 . . ?
N00E C00M C00I 175.0(4) . . ?
C00C C00N H00N 119.4 . . ?
C014 C00N C00C 121.2(4) . . ?
C014 C00N H00N 119.4 . . ?
C008 C00O H00A 108.6 . . ?
C008 C00O H00B 108.6 . . ?
H00A C00O H00B 107.6 . . ?
C00P C00O C008 114.5(3) . . ?
C00P C00O H00A 108.6 . . ?
C00P C00O H00B 108.6 . . ?
O007 C00P C00O 120.9(4) . . ?
O007 C00P C00R 121.9(3) . . ?
C00R C00P C00O 117.1(3) . . ?
O004 C00Q C00C 122.1(3) . . ?
O004 C00Q C00Z 116.1(3) . . ?
C00Z C00Q C00C 121.8(4) . . ?
C00D C00R H00C 108.4 . . ?
C00D C00R H00E 108.4 . . ?
C00P C00R C00D 115.4(3) . . ?
C00P C00R H00C 108.4 . . ?
C00P C00R H00E 108.4 . . ?
H00C C00R H00E 107.5 . . ?
C00A C00S H00S 119.2 . . ?
C015 C00S C00A 121.6(3) . . ?
C015 C00S H00S 119.2 . . ?
C010 C00T S001 122.2(3) . . ?
C010 C00T C013 118.0(4) . . ?
C013 C00T S001 119.9(3) . . ?
O003 C00U H00F 109.5 . . ?
O003 C00U H00H 109.5 . . ?
O003 C00U H00I 109.5 . . ?
H00F C00U H00H 109.5 . . ?
H00F C00U H00I 109.5 . . ?
H00H C00U H00I 109.5 . . ?
C00L C00V H00V 120.1 . . ?
C00L C00V C015 119.9(3) . . ?
C015 C00V H00V 120.1 . . ?
C00J C00W H00W 119.8 . . ?
C00Y C00W C00J 120.5(3) . . ?
C00Y C00W H00W 119.8 . . ?
C016 C00X C017 116.2(4) . . ?
C016 C00X C01A 122.6(6) . . ?
C017 C00X C01A 121.1(6) . . ?
C00H C00Y H00Y 119.5 . . ?
C00W C00Y C00H 120.9(4) . . ?
C00W C00Y H00Y 119.5 . . ?
C00Q C00Z H00Z 119.9 . . ?
C019 C00Z C00Q 120.3(4) . . ?
C019 C00Z H00Z 119.9 . . ?
C00T C010 H010 119.8 . . ?
C00T C010 C017 120.5(5) . . ?
C017 C010 H010 119.8 . . ?
C00H C011 H011 119.2 . . ?
C00H C011 C012 121.6(4) . . ?
C012 C011 H011 119.2 . . ?
C00J C012 H012 119.8 . . ?
C011 C012 C00J 120.4(4) . . ?
C011 C012 H012 119.8 . . ?
C00T C013 H013 119.7 . . ?
C016 C013 C00T 120.7(4) . . ?
C016 C013 H013 119.7 . . ?
C00N C014 H014 119.9 . . ?
C00N C014 C019 120.2(4) . . ?
C019 C014 H014 119.9 . . ?
C00S C015 C00V 119.9(3) . . ?
C00S C015 H015 120.1 . . ?
C00V C015 H015 120.1 . . ?
C00X C016 C013 122.3(5) . . ?
C00X C016 H016 118.9 . . ?
C013 C016 H016 118.9 . . ?
C00X C017 H017 118.8 . . ?
C010 C017 C00X 122.4(5) . . ?
C010 C017 H017 118.8 . . ?
C00H C018 H01A 109.5 . . ?
C00H C018 H01B 109.5 . . ?
C00H C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C00Z C019 C014 119.7(4) . . ?
C00Z C019 H019 120.2 . . ?
C014 C019 H019 120.2 . . ?
C00X C01A H01D 109.5 . . ?
C00X C01A H01E 109.5 . . ?
C00X C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00T C010 C017 -179.9(3) . . . . ?
S001 C00T C013 C016 179.5(3) . . . . ?
S002 C00D C00R C00P -70.0(3) . . . . ?
S002 C00J C00W C00Y 176.7(3) . . . . ?
S002 C00J C012 C011 -176.9(4) . . . . ?
O003 C009 C00D S002 -49.6(3) . . . . ?
O003 C009 C00D C00R -172.5(2) . . . . ?
O004 C00F C00I C00B -1.4(5) . . . . ?
O004 C00F C00I C00M 179.5(3) . . . . ?
O004 C00Q C00Z C019 -179.7(4) . . . . ?
O005 C00F C00I C00B 177.9(4) . . . . ?
O005 C00F C00I C00M -1.2(5) . . . . ?
C006 C009 C00D S002 -173.6(2) . . . . ?
C006 C009 C00D C00R 63.5(3) . . . . ?
C006 C00A C00K S001 -129.5(3) . . . . ?
C006 C00A C00K C00G -4.3(4) . . . . ?
C006 C00A C00S C015 1.9(5) . . . . ?
C006 C00L C00V C015 1.0(5) . . . . ?
O007 C00P C00R C00D 145.7(4) . . . . ?
C008 C009 C00D S002 64.9(3) . . . . ?
C008 C009 C00D C00R -58.0(3) . . . . ?
C008 C00G C00K S001 163.53(19) . . . . ?
C008 C00G C00K C00A 37.0(3) . . . . ?
C008 C00O C00P O007 -148.5(4) . . . . ?
C008 C00O C00P C00R 35.3(4) . . . . ?
C009 C006 C00A C00K 0.2(4) . . . . ?
C009 C006 C00A C00S 178.0(3) . . . . ?
C009 C006 C00L C00V -179.4(3) . . . . ?
C009 C008 C00G C00B 160.2(2) . . . . ?
C009 C008 C00G C00K -65.9(3) . . . . ?
C009 C008 C00O C00P -45.0(4) . . . . ?
C009 C00D C00R C00P 49.5(4) . . . . ?
C00A C006 C009 O003 86.6(3) . . . . ?
C00A C006 C009 C008 -28.3(3) . . . . ?
C00A C006 C009 C00D -150.0(3) . . . . ?
C00A C006 C00L C00V 1.9(5) . . . . ?
C00A C00S C015 C00V 1.0(6) . . . . ?
C00B C00C C00N C014 -176.9(3) . . . . ?
C00B C00C C00Q O004 -2.8(5) . . . . ?
C00B C00C C00Q C00Z 176.3(3) . . . . ?
C00B C00G C00K S001 -66.0(3) . . . . ?
C00B C00G C00K C00A 167.5(2) . . . . ?
C00C C00B C00G C008 -82.1(3) . . . . ?
C00C C00B C00G C00K 147.2(3) . . . . ?
C00C C00B C00I C00F 0.0(5) . . . . ?
C00C C00B C00I C00M 179.1(3) . . . . ?
C00C C00N C014 C019 0.1(6) . . . . ?
C00C C00Q C00Z C019 1.1(6) . . . . ?
C00D S002 C00J C00W 105.4(3) . . . . ?
C00D S002 C00J C012 -78.1(4) . . . . ?
C00F O004 C00Q C00C 1.5(5) . . . . ?
C00F O004 C00Q C00Z -177.7(3) . . . . ?
C00G C008 C009 O003 -59.5(3) . . . . ?
C00G C008 C009 C006 59.3(3) . . . . ?
C00G C008 C009 C00D -177.1(2) . . . . ?
C00G C008 C00O C00P -168.0(3) . . . . ?
C00G C00B C00C C00N -0.2(4) . . . . ?
C00G C00B C00C C00Q -179.1(3) . . . . ?
C00G C00B C00I C00F -178.7(3) . . . . ?
C00G C00B C00I C00M 0.3(5) . . . . ?
C00H C011 C012 C00J 1.1(8) . . . . ?
C00I C00B C00C C00N -179.1(3) . . . . ?
C00I C00B C00C C00Q 2.0(4) . . . . ?
C00I C00B C00G C008 96.7(3) . . . . ?
C00I C00B C00G C00K -34.0(4) . . . . ?
C00J S002 C00D C009 -171.3(2) . . . . ?
C00J S002 C00D C00R -49.3(3) . . . . ?
C00J C00W C00Y C00H -0.4(6) . . . . ?
C00K S001 C00T C010 -81.5(3) . . . . ?
C00K S001 C00T C013 99.1(3) . . . . ?
C00K C00A C00S C015 179.9(3) . . . . ?
C00L C006 C009 O003 -92.1(3) . . . . ?
C00L C006 C009 C008 153.0(3) . . . . ?
C00L C006 C009 C00D 31.3(4) . . . . ?
C00L C006 C00A C00K 178.9(3) . . . . ?
C00L C006 C00A C00S -3.3(4) . . . . ?
C00L C00V C015 C00S -2.5(6) . . . . ?
C00N C00C C00Q O004 178.2(3) . . . . ?
C00N C00C C00Q C00Z -2.7(5) . . . . ?
C00N C014 C019 C00Z -1.8(7) . . . . ?
C00O C008 C009 O003 174.1(2) . . . . ?
C00O C008 C009 C006 -67.0(3) . . . . ?
C00O C008 C009 C00D 56.5(3) . . . . ?
C00O C008 C00G C00B -73.8(3) . . . . ?
C00O C008 C00G C00K 60.2(3) . . . . ?
C00O C00P C00R C00D -38.2(4) . . . . ?
C00Q O004 C00F O005 -178.7(3) . . . . ?
C00Q O004 C00F C00I 0.6(5) . . . . ?
C00Q C00C C00N C014 2.0(5) . . . . ?
C00Q C00Z C019 C014 1.2(7) . . . . ?
C00S C00A C00K S001 52.6(3) . . . . ?
C00S C00A C00K C00G 177.9(3) . . . . ?
C00T S001 C00K C00A 67.7(2) . . . . ?
C00T S001 C00K C00G -59.0(2) . . . . ?
C00T C010 C017 C00X 0.2(7) . . . . ?
C00T C013 C016 C00X 0.7(7) . . . . ?
C00U O003 C009 C006 58.1(3) . . . . ?
C00U O003 C009 C008 175.7(3) . . . . ?
C00U O003 C009 C00D -66.8(3) . . . . ?
C00W C00J C012 C011 -0.4(6) . . . . ?
C00Y C00H C011 C012 -1.4(7) . . . . ?
C010 C00T C013 C016 0.0(6) . . . . ?
C011 C00H C00Y C00W 1.0(6) . . . . ?
C012 C00J C00W C00Y 0.1(6) . . . . ?
C013 C00T C010 C017 -0.5(6) . . . . ?
C016 C00X C017 C010 0.4(7) . . . . ?
C017 C00X C016 C013 -0.9(7) . . . . ?
C018 C00H C00Y C00W 179.6(4) . . . . ?
C018 C00H C011 C012 -179.9(5) . . . . ?
C01A C00X C016 C013 -178.5(5) . . . . ?
C01A C00X C017 C010 178.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90(2)
2 0.10(2)

