# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ila-299
_database_code_depnum_ccdc_archive 'CCDC 2041963'
loop_
_audit_author_name
_audit_author_address
'NAMRATA PRUSTY'
;NISER ODISHA
India
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H27 N3 O2)'
_chemical_formula_sum            'C54 H54 N6 O4'
_chemical_formula_weight         851.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H70 N6 O8 '
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'

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

_cell_length_a                   9.8262(2)
_cell_length_b                   10.2492(2)
_cell_length_c                   14.6317(3)
_cell_angle_alpha                95.916(2)
_cell_angle_beta                 102.954(2)
_cell_angle_gamma                111.833(2)
_cell_volume                     1304.44(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16270
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.2780
_cell_measurement_theta_min      4.7290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         4.750
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  14.00   0.50    0.25    --  -38.50 104.00  41.00  182
  2  ω      7.00  87.00   0.50    0.25    --   48.56-104.00 -59.00  160
  3  ω    104.00 175.00   0.50    0.99    --  106.21 104.00  41.00  142
  4  ω     38.00 108.00   0.50    0.99    --  106.21-104.00 -59.00  140
  5  ω    -42.00  28.00   0.50    0.25    --  -38.50  37.00 150.00  140
  6  ω    -50.00  24.00   0.50    0.25    --  -38.50  57.00-120.00  148
  7  ω   -101.00 -22.00   0.50    0.25    --  -38.50 -66.00 -92.81  158
  8  ω    -42.00  28.00   0.50    0.25    --  -38.50  37.00-180.00  140
  9  ω    -62.00  26.00   0.50    0.25    --  -38.50  77.00  30.00  176
 10  ω    -18.00  52.00   0.50    0.25    --   48.56 -37.00 120.00  140
 11  ω     38.00 110.00   0.50    0.99    --  106.21 -30.00 150.00  144
 12  ω    103.00 171.00   0.50    0.99    --  106.21  77.00 120.00  136
 13  ω     42.00 111.00   0.50    0.99    --  106.21 -45.00 120.00  138
 14  ω     37.00 109.00   0.50    0.99    --  106.21-111.00-150.00  144
 15  ω     44.00 119.00   0.50    0.99    --  106.21 -61.00 -30.00  150
 16  ω     38.00 106.00   0.50    0.99    --  106.21 -94.00-180.00  136
 17  ω     38.00 106.00   0.50    0.99    --  106.21 -94.00 -30.00  136
 18  ω    104.00 176.00   0.50    0.99    --  106.21 111.00  60.00  144
 19  ω     37.00 109.00   0.50    0.99    --  106.21-111.00 150.00  144
 20  ω     42.00 111.00   0.50    0.99    --  106.21 -45.00  30.00  138
 21  ω     38.00 114.00   0.50    0.99    --  106.21 -15.00 -90.00  152
 22  ω     37.00 109.00   0.50    0.99    --  106.21-111.00 -90.00  144
 23  ω     37.00 109.00   0.50    0.99    --  106.21-111.00  90.00  144
 24  ω    103.00 174.00   0.50    0.99    --  106.21  30.00-150.00  142
 25  ω     93.00 169.00   0.50    0.99    --  106.21  61.00 -60.00  152
 26  ω    104.00 176.00   0.50    0.99    --  106.21 111.00 150.00  144
 27  ω     37.00 109.00   0.50    0.99    --  106.21-111.00  30.00  144
 28  ω     38.00 110.00   0.50    0.99    --  106.21 -30.00   0.00  144
 29  ω    103.00 171.00   0.50    0.99    --  106.21  77.00  30.00  136
 30  ω    103.00 171.00   0.50    0.99    --  106.21  77.00-180.00  136
 31  ω     38.00 106.00   0.50    0.99    --  106.21 -94.00 120.00  136
 32  ω    103.00 174.00   0.50    0.99    --  106.21  30.00 -30.00  142
 33  ω     37.00 112.00   0.50    0.25    --   48.56  57.00 120.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078032000
_diffrn_orient_matrix_UB_12      -0.0473713000
_diffrn_orient_matrix_UB_13      -0.1051324000
_diffrn_orient_matrix_UB_21      0.1608017000
_diffrn_orient_matrix_UB_22      0.1184522000
_diffrn_orient_matrix_UB_23      0.0161062000
_diffrn_orient_matrix_UB_31      0.0715244000
_diffrn_orient_matrix_UB_32      -0.1053938000
_diffrn_orient_matrix_UB_33      0.0296298000
_diffrn_oxdiff_digest_frames     
;
0101433b83f6d2f68d090b5652bdfc0b6b00049baee
;
_diffrn_oxdiff_digest_hkl        
;
0178e22c03d23a1d0739b4ee4530f18fc8a421
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4531
_reflns_number_total             4776
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_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         0.249
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.6457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00U(H00D,H00F), C00V(H00G,H00H), C00X(H00S,H00T), C00Y(H00U,
 H00V), C011(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 N004(H004), N005(H005), C00C(H00C), C00E(H00E), C00J(H00J), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R)
2.d Idealised Me refined as rotating group:
 C00W(H00I,H00K,H00Q)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.46720(10) 0.56204(9) 0.38243(6) 0.01641(18) Uani 1 1 d . . . . .
O002 O 0.54338(10) -0.07167(9) 0.19003(6) 0.02031(19) Uani 1 1 d . . . . .
N004 N 0.50779(12) 0.36584(11) 0.42222(7) 0.0166(2) Uani 1 1 d . . . . .
H004 H 0.517372 0.384620 0.482554 0.020 Uiso 1 1 calc R . . . .
N005 N 0.98105(12) 0.70548(12) 0.13330(8) 0.0212(2) Uani 1 1 d . . . . .
H005 H 0.972984 0.692241 0.072981 0.025 Uiso 1 1 calc R . . . .
N006 N -0.13924(12) 0.28306(12) 0.04573(8) 0.0217(2) Uani 1 1 d . . . . .
H006 H -0.156270 0.358360 0.058637 0.026 Uiso 1 1 d R . . . .
C008 C 0.49341(13) 0.24464(12) 0.27775(8) 0.0141(2) Uani 1 1 d . . . . .
C009 C 0.59940(13) 0.47577(12) 0.22404(8) 0.0139(2) Uani 1 1 d . . . . .
C00A C 0.48079(13) 0.44908(12) 0.36112(8) 0.0138(2) Uani 1 1 d . . . . .
C00B C 0.51842(13) 0.24456(13) 0.37541(8) 0.0153(2) Uani 1 1 d . . . . .
C00C C 0.19020(14) 0.21318(13) 0.17106(8) 0.0155(2) Uani 1 1 d . . . . .
H00C H 0.211540 0.136340 0.187932 0.019 Uiso 1 1 calc R . . . .
C00D C 0.85497(14) 0.63341(12) 0.16338(9) 0.0163(2) Uani 1 1 d . . . . .
C00E C 0.50172(13) 0.13800(12) 0.21705(8) 0.0145(2) Uani 1 1 d . . . . .
H00E H 0.485016 0.137468 0.151861 0.017 Uiso 1 1 calc R . . . .
C00F C 0.53579(13) 0.03010(13) 0.25509(9) 0.0161(2) Uani 1 1 d . . . . .
C00G C 0.30872(13) 0.34882(13) 0.19557(8) 0.0143(2) Uani 1 1 d . . . . .
C00H C 0.46838(13) 0.37860(12) 0.25846(8) 0.0137(2) Uani 1 1 d . . . . .
C00I C 0.00808(14) 0.30327(13) 0.09717(8) 0.0168(2) Uani 1 1 d . . . . .
C00J C 0.55982(14) 0.03036(13) 0.35239(9) 0.0178(2) Uani 1 1 d . . . . .
H00J H 0.581853 -0.042120 0.376701 0.021 Uiso 1 1 calc R . . . .
C00K C 0.86570(14) 0.64611(12) 0.26173(9) 0.0160(2) Uani 1 1 d . . . . .
C00L C 0.27489(14) 0.46294(13) 0.16865(8) 0.0166(2) Uani 1 1 d . . . . .
H00L H 0.352307 0.554934 0.183557 0.020 Uiso 1 1 calc R . . . .
C00M C 0.58959(14) 0.46447(13) 0.12662(8) 0.0162(2) Uani 1 1 d . . . . .
H00M H 0.498170 0.404128 0.081244 0.019 Uiso 1 1 calc R . . . .
C00N C 0.71503(14) 0.54246(13) 0.09689(8) 0.0172(2) Uani 1 1 d . . . . .
H00N H 0.706104 0.534248 0.031704 0.021 Uiso 1 1 calc R . . . .
C00O C 0.55109(14) 0.13886(13) 0.41404(9) 0.0179(2) Uani 1 1 d . . . . .
H00O H 0.566889 0.139657 0.479224 0.021 Uiso 1 1 calc R . . . .
C00P C 0.12750(15) 0.44015(13) 0.12010(8) 0.0181(2) Uani 1 1 d . . . . .
H00P H 0.107288 0.517119 0.102355 0.022 Uiso 1 1 calc R . . . .
C00Q C 0.04034(14) 0.18702(13) 0.12219(8) 0.0162(2) Uani 1 1 d . . . . .
C00R C 0.73822(14) 0.56742(12) 0.28952(8) 0.0150(2) Uani 1 1 d . . . . .
H00R H 0.745957 0.576363 0.354586 0.018 Uiso 1 1 calc R . . . .
C00T C 1.01600(14) 0.74242(14) 0.33479(9) 0.0214(3) Uani 1 1 d . . . . .
H00A H 1.025994 0.703482 0.392400 0.026 Uiso 1 1 calc R . . . .
H00B H 1.017717 0.837158 0.351766 0.026 Uiso 1 1 calc R . . . .
C00U C 1.14969(15) 0.75440(15) 0.29462(10) 0.0235(3) Uani 1 1 d . . . . .
H00D H 1.244613 0.823183 0.339662 0.028 Uiso 1 1 calc R . . . .
H00F H 1.156052 0.661996 0.285147 0.028 Uiso 1 1 calc R . . . .
C00V C -0.08575(14) 0.03803(14) 0.10081(9) 0.0216(3) Uani 1 1 d . . . . .
H00G H -0.111107 0.016418 0.159433 0.026 Uiso 1 1 calc R . . . .
H00H H -0.049764 -0.031588 0.077613 0.026 Uiso 1 1 calc R . . . .
C00W C 0.61490(16) -0.16062(14) 0.22858(10) 0.0226(3) Uani 1 1 d . . . . .
H00I H 0.620889 -0.222506 0.177129 0.034 Uiso 1 1 calc GR . . . .
H00K H 0.555745 -0.217764 0.265316 0.034 Uiso 1 1 calc GR . . . .
H00Q H 0.716049 -0.101271 0.269149 0.034 Uiso 1 1 calc GR . . . .
C00X C -0.22896(15) 0.02448(15) 0.02609(9) 0.0234(3) Uani 1 1 d . . . . .
H00S H -0.212720 0.018360 -0.036921 0.028 Uiso 1 1 calc R . . . .
H00T H -0.314382 -0.062850 0.025344 0.028 Uiso 1 1 calc R . . . .
C00Y C 1.12661(15) 0.80271(14) 0.19982(10) 0.0245(3) Uani 1 1 d . . . . .
H00U H 1.129669 0.898879 0.210490 0.029 Uiso 1 1 calc R . . . .
H00V H 1.208757 0.805439 0.172577 0.029 Uiso 1 1 calc R . . . .
C011 C -0.26617(15) 0.15270(15) 0.04861(10) 0.0257(3) Uani 1 1 d . . . . .
H01A H -0.359261 0.141539 0.002034 0.031 Uiso 1 1 calc R . . . .
H01B H -0.282133 0.159497 0.111681 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00A 1.2307(14) . ?
O002 C00F 1.3728(14) . ?
O002 C00W 1.4312(15) . ?
N004 C00A 1.3478(15) . ?
N004 C00B 1.4064(15) . ?
N005 C00D 1.3801(16) . ?
N005 C00Y 1.4498(17) . ?
N006 C00I 1.4004(16) . ?
N006 C011 1.4623(18) . ?
C008 C00B 1.3947(16) . ?
C008 C00E 1.3743(16) . ?
C008 C00H 1.5249(15) . ?
C009 C00H 1.5308(16) . ?
C009 C00M 1.3967(16) . ?
C009 C00R 1.3916(17) . ?
C00A C00H 1.5562(15) . ?
C00B C00O 1.3783(17) . ?
C00C C00G 1.3868(17) . ?
C00C C00Q 1.3951(17) . ?
C00D C00K 1.4080(17) . ?
C00D C00N 1.4021(18) . ?
C00E C00F 1.4013(17) . ?
C00F C00J 1.3895(17) . ?
C00G C00H 1.5296(16) . ?
C00G C00L 1.3997(16) . ?
C00I C00P 1.3999(18) . ?
C00I C00Q 1.4047(17) . ?
C00J C00O 1.3987(17) . ?
C00K C00R 1.3890(17) . ?
C00K C00T 1.5128(17) . ?
C00L C00P 1.3818(18) . ?
C00M C00N 1.3881(17) . ?
C00Q C00V 1.5117(17) . ?
C00T C00U 1.5256(18) . ?
C00U C00Y 1.5182(18) . ?
C00V C00X 1.5259(17) . ?
C00X C011 1.5136(19) . ?

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
C00F O002 C00W 116.48(9) . . ?
C00A N004 C00B 111.86(10) . . ?
C00D N005 C00Y 122.32(11) . . ?
C00I N006 C011 117.19(10) . . ?
C00B C008 C00H 109.18(10) . . ?
C00E C008 C00B 120.21(11) . . ?
C00E C008 C00H 130.51(10) . . ?
C00M C009 C00H 121.29(10) . . ?
C00R C009 C00H 120.53(10) . . ?
C00R C009 C00M 117.84(11) . . ?
O001 C00A N004 125.88(11) . . ?
O001 C00A C00H 125.26(10) . . ?
N004 C00A C00H 108.86(9) . . ?
C008 C00B N004 109.38(10) . . ?
C00O C00B N004 128.84(11) . . ?
C00O C00B C008 121.77(11) . . ?
C00G C00C C00Q 122.84(11) . . ?
N005 C00D C00K 120.58(11) . . ?
N005 C00D C00N 120.79(11) . . ?
C00N C00D C00K 118.61(11) . . ?
C008 C00E C00F 118.85(11) . . ?
O002 C00F C00E 115.32(10) . . ?
O002 C00F C00J 124.09(11) . . ?
C00J C00F C00E 120.59(11) . . ?
C00C C00G C00H 122.14(10) . . ?
C00C C00G C00L 117.81(11) . . ?
C00L C00G C00H 119.77(10) . . ?
C008 C00H C009 109.54(9) . . ?
C008 C00H C00A 100.70(9) . . ?
C008 C00H C00G 114.60(10) . . ?
C009 C00H C00A 109.81(9) . . ?
C00G C00H C009 114.37(9) . . ?
C00G C00H C00A 106.83(9) . . ?
N006 C00I C00Q 121.13(11) . . ?
C00P C00I N006 119.77(11) . . ?
C00P C00I C00Q 119.02(11) . . ?
C00F C00J C00O 120.48(11) . . ?
C00D C00K C00T 119.53(11) . . ?
C00R C00K C00D 119.03(11) . . ?
C00R C00K C00T 121.43(11) . . ?
C00P C00L C00G 120.59(11) . . ?
C00N C00M C009 120.61(11) . . ?
C00M C00N C00D 121.19(11) . . ?
C00B C00O C00J 118.09(11) . . ?
C00L C00P C00I 121.18(11) . . ?
C00C C00Q C00I 118.54(11) . . ?
C00C C00Q C00V 120.64(11) . . ?
C00I C00Q C00V 120.77(11) . . ?
C00K C00R C009 122.73(11) . . ?
C00K C00T C00U 110.53(10) . . ?
C00Y C00U C00T 109.49(11) . . ?
C00Q C00V C00X 111.77(11) . . ?
C011 C00X C00V 110.47(11) . . ?
N005 C00Y C00U 110.56(10) . . ?
N006 C011 C00X 109.06(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.056 0.500 310.4 98.6 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.764
####################################################################### 
# 
# 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_pcr-np-231
_database_code_depnum_ccdc_archive 'CCDC 2041964'
loop_
_audit_author_name
_audit_author_address
'NAMRATA PRUSTY'
;NISER ODISHA
India
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H21 N O2 S)'
_chemical_formula_sum            'C47 H45 N3 O7 S2'
_chemical_formula_weight         827.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C59 H59 N59 O59 S59 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5475(3)
_cell_length_b                   11.5869(3)
_cell_length_c                   16.7480(3)
_cell_angle_alpha                86.787(2)
_cell_angle_beta                 70.290(2)
_cell_angle_gamma                89.647(2)
_cell_volume                     2106.08(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21469
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.4610
_cell_measurement_theta_min      3.8120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28843
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.821
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -17.00   0.50    3.66    --  -38.50 150.00 -39.00  174
  2  ω    -85.00  -3.00   0.50    3.66    --  -38.50 122.00 158.00  164
  3  ω     25.00  98.00   0.50    3.66    --   48.56-122.00  77.00  146
  4  ω     39.00 116.00   0.50    3.66    --   48.56-150.00 -84.00  154
  5  ω     41.00 110.00   0.50    3.66    --  106.21-122.00  77.00  138
  6  ω     83.00 166.00   0.50    3.66    --  106.21 150.00 -39.00  166
  7  ω     99.00 172.00   0.50    3.66    --  106.21 122.00 158.00  146
  8  ω    -42.00  28.00   0.50    3.66    --  -38.50  37.00  60.00  140
  9  ω    -42.00  28.00   0.50    3.66    --  -38.50  37.00 120.00  140
 10  ω   -105.00 -35.00   0.50    3.66    --  -38.50 -37.00 -90.00  140
 11  ω     37.00 112.00   0.50    3.66    --   48.56  57.00-180.00  150
 12  ω     37.00 112.00   0.50    3.66    --   48.56  57.00 -90.00  150
 13  ω     45.00 115.00   0.50    3.66    --   48.56  37.00-180.00  140
 14  ω     42.00 111.00   0.50    3.66    --  106.21 -45.00   0.00  138
 15  ω     38.00 110.00   0.50    3.66    --  106.21 -30.00 -90.00  144
 16  ω     38.00 110.00   0.50    3.66    --  106.21 -30.00  60.00  144
 17  ω     37.00 109.00   0.50    3.66    --  106.21-111.00   0.00  144
 18  ω    102.00 171.00   0.50    3.66    --  106.21  45.00-180.00  138
 19  ω     42.00 130.00   0.50    3.66    --  106.21 -77.00   0.00  176
 20  ω     38.00 106.00   0.50    3.66    --  106.21 -94.00  60.00  136
 21  ω     38.00 114.00   0.50    3.66    --  106.21 -15.00 120.00  152
 22  ω     42.00 111.00   0.50    3.66    --  106.21 -45.00-180.00  138
 23  ω    103.00 171.00   0.50    3.66    --  106.21  77.00-150.00  136
 24  ω    104.00 176.00   0.50    3.66    --  106.21 111.00 -60.00  144
 25  ω     58.00  84.00   0.50    3.66    --  106.21 -94.00 -90.00   52
 26  ω     47.00 114.00   0.50    3.66    --  106.21 -15.00-120.00  134
 27  ω     69.00 119.00   0.50    3.66    --  106.21 -61.00  60.00  100
 28  ω    106.00 165.00   0.50    3.66    --  106.21  77.00  60.00  118
 29  ω     57.00 106.00   0.50    3.66    --  106.21 -94.00   0.00   98
 30  ω     47.00  93.00   0.50    3.66    --  106.21-111.00 150.00   92
 31  ω    103.00 167.00   0.50    3.66    --  106.21  15.00 -90.00  128
 32  ω    113.00 175.00   0.50    3.66    --  106.21 111.00 -90.00  124
 33  ω     72.00 109.00   0.50    3.66    --  106.21-111.00-120.00   74
 34  ω     41.00 106.00   0.50    3.66    --  106.21 -94.00-120.00  130
 35  ω     74.00 103.00   0.50    3.66    --  106.21 -94.00 120.00   58
 36  ω     64.00 113.00   0.50    3.66    --  106.21 -61.00-150.00   98
 37  ω    141.00 171.00   0.50    3.66    --  106.21  45.00  90.00   60
 38  ω     74.00  99.00   0.50    3.66    --  106.21-150.00 -84.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0570922000
_diffrn_orient_matrix_UB_12      -0.1092685000
_diffrn_orient_matrix_UB_13      -0.0453052000
_diffrn_orient_matrix_UB_21      -0.0378567000
_diffrn_orient_matrix_UB_22      -0.0694762000
_diffrn_orient_matrix_UB_23      0.0862386000
_diffrn_orient_matrix_UB_31      -0.1240726000
_diffrn_orient_matrix_UB_32      -0.0311439000
_diffrn_orient_matrix_UB_33      -0.0094334000
_diffrn_oxdiff_digest_frames     
;
01b7b3a3fd3baef4154724fdf772ba3dcd00028c42c
;
_diffrn_oxdiff_digest_hkl        
;
01c2a4c05cbe2fd299b17abaad833259f2c4a3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6925
_reflns_number_total             7581
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_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         0.933
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7581
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1570P)²+4.0003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.2693
_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. Rigid body (RIGU) restrains
 C01I, C01K, C01J, C00U, C016, C01G
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3.a Ternary CH refined with riding coordinates:
 C00J(H00J), C00M(H00M)
3.b Secondary CH2 refined with riding coordinates:
 C00V(H00D,H00F), C010(H01E,H01F), C014(H01K,H01L), C017(H01A,H01B)
3.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00W(H00W), C00X(H00X), C00Z(H00Z), C012(H012), C013(H013),
 C015(H015), C016(H016), C018(H018), C019(H019), C01B(H01M), C01C(H01C),
 C01D(H01D), C01E(H01N), C01F(H01O), C01G(H01P), C01H(H01H), C01I(H01Q),
 C01J(H01R), C01K(H01S)
3.d Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00C), C011(H01G,H01I,H01J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.65853(8) 0.61494(8) 0.90013(6) 0.0367(3) Uani 1 1 d . . . . .
S002 S 0.42547(9) 1.11985(8) 0.90770(5) 0.0365(3) Uani 1 1 d . . . . .
O003 O 0.7224(3) 0.7193(2) 0.86021(18) 0.0443(7) Uani 1 1 d . . . . .
O004 O 0.5283(3) 1.1229(3) 0.93650(18) 0.0445(7) Uani 1 1 d . . . . .
O005 O 0.5268(2) 0.6130(3) 0.92888(18) 0.0467(7) Uani 1 1 d . . . . .
O006 O 0.3921(3) 1.2235(3) 0.87062(18) 0.0477(7) Uani 1 1 d . . . . .
N007 N 0.7021(3) 0.5138(3) 0.83218(19) 0.0368(7) Uani 1 1 d . . . . .
N008 N 0.4565(3) 1.0229(3) 0.83649(18) 0.0381(8) Uani 1 1 d . . . . .
C00A C 0.3757(3) 0.9985(3) 0.7906(2) 0.0329(8) Uani 1 1 d . . . . .
C00B C 1.0596(3) 0.4071(3) 0.7001(2) 0.0310(7) Uani 1 1 d . . . . .
C00D C 0.2427(4) 0.9114(3) 0.6955(2) 0.0351(8) Uani 1 1 d . . . . .
C00E C 0.9300(3) 0.5644(3) 0.7690(2) 0.0319(7) Uani 1 1 d . . . . .
H00E H 0.921345 0.640283 0.785229 0.038 Uiso 1 1 calc R . . . .
C00F C 0.8292(3) 0.4911(3) 0.7887(2) 0.0303(7) Uani 1 1 d . . . . .
C00G C 0.2905(4) 1.0686(3) 0.7712(2) 0.0345(8) Uani 1 1 d . . . . .
H00G H 0.277108 1.143469 0.789197 0.041 Uiso 1 1 calc R . . . .
C00H C 1.1981(3) 0.3390(3) 0.5599(2) 0.0346(8) Uani 1 1 d . . . . .
C00I C 1.0454(3) 0.5210(3) 0.7237(2) 0.0320(7) Uani 1 1 d . . . . .
H00I H 1.114193 0.569388 0.709106 0.038 Uiso 1 1 calc R . . . .
C00J C 0.1709(4) 0.8595(3) 0.6444(2) 0.0386(9) Uani 1 1 d . . . . .
H00J H 0.141666 0.783394 0.672235 0.046 Uiso 1 1 calc R . . . .
C00K C 0.2254(4) 1.0225(3) 0.7234(2) 0.0326(8) Uani 1 1 d . . . . .
H00K H 0.167735 1.068529 0.709645 0.039 Uiso 1 1 calc R . . . .
C00L C 0.8411(3) 0.3769(3) 0.7647(2) 0.0362(8) Uani 1 1 d . . . . .
C00M C 1.1853(3) 0.3578(3) 0.6510(2) 0.0352(8) Uani 1 1 d . . . . .
H00M H 1.187276 0.280643 0.677567 0.042 Uiso 1 1 calc R . . . .
C00N C 0.3335(4) 0.8449(3) 0.7140(2) 0.0412(9) Uani 1 1 d . . . . .
H00N H 0.350340 0.771383 0.693731 0.049 Uiso 1 1 calc R . . . .
C00O C 0.9569(4) 0.3360(3) 0.7201(2) 0.0389(9) Uani 1 1 d . . . . .
H00O H 0.965369 0.260204 0.703525 0.047 Uiso 1 1 calc R . . . .
C00P C 1.2899(3) 0.4258(3) 0.6625(2) 0.0355(8) Uani 1 1 d . . . . .
C00Q C 1.1437(3) 0.4106(3) 0.5135(2) 0.0381(8) Uani 1 1 d . . . . .
H00Q H 1.098248 0.473259 0.539034 0.046 Uiso 1 1 calc R . . . .
C00R C 0.2538(4) 0.8368(3) 0.5541(2) 0.0368(8) Uani 1 1 d . . . . .
C00S C 0.7074(4) 0.5727(4) 0.9858(2) 0.0383(8) Uani 1 1 d . . . . .
H00A H 0.795660 0.570184 0.966549 0.057 Uiso 1 1 calc GR . . . .
H00B H 0.674081 0.497512 1.008658 0.057 Uiso 1 1 calc GR . . . .
H00C H 0.679351 0.627378 1.029066 0.057 Uiso 1 1 calc GR . . . .
C00T C 0.3973(4) 0.8875(4) 0.7617(2) 0.0402(9) Uani 1 1 d . . . . .
C00U C 0.0576(5) 0.9268(4) 0.6488(4) 0.0577(7) Uani 1 1 d . U . . .
C00V C 0.6365(4) 0.3995(4) 0.8567(3) 0.0427(9) Uani 1 1 d . . . . .
H00D H 0.554682 0.403798 0.852703 0.051 Uiso 1 1 calc R . . . .
H00F H 0.629826 0.373342 0.914171 0.051 Uiso 1 1 calc R . . . .
C00W C 1.3663(4) 0.4992(4) 0.5993(3) 0.0454(10) Uani 1 1 d . . . . .
H00W H 1.355554 0.507574 0.546763 0.054 Uiso 1 1 calc R . . . .
C00X C 0.3516(4) 0.9098(4) 0.5075(3) 0.0424(9) Uani 1 1 d . . . . .
H00X H 0.366587 0.976449 0.531107 0.051 Uiso 1 1 calc R . . . .
C00Z C 1.1555(4) 0.3909(4) 0.4304(3) 0.0457(10) Uani 1 1 d . . . . .
H00Z H 1.119614 0.440992 0.400405 0.055 Uiso 1 1 calc R . . . .
C010 C 0.5054(4) 0.9095(4) 0.8572(3) 0.0464(11) Uani 1 1 d . . . . .
H01E H 0.455329 0.877915 0.912960 0.056 Uiso 1 1 calc R . . . .
H01F H 0.589526 0.918010 0.855850 0.056 Uiso 1 1 calc R . . . .
C011 C 0.2971(4) 1.0691(4) 0.9925(2) 0.0405(9) Uani 1 1 d . . . . .
H01G H 0.315018 0.995359 1.014377 0.061 Uiso 1 1 calc GR . . . .
H01I H 0.228381 1.061131 0.973101 0.061 Uiso 1 1 calc GR . . . .
H01J H 0.277447 1.122996 1.036481 0.061 Uiso 1 1 calc GR . . . .
C012 C 1.4607(4) 0.5614(4) 0.6142(3) 0.0564(12) Uani 1 1 d . . . . .
H012 H 1.512307 0.610856 0.571509 0.068 Uiso 1 1 calc R . . . .
C013 C 1.2672(5) 0.2465(4) 0.5192(3) 0.0507(11) Uani 1 1 d . . . . .
H013 H 1.306512 0.198581 0.548210 0.061 Uiso 1 1 calc R . . . .
C014 C 0.4988(5) 0.8331(4) 0.7890(3) 0.0526(12) Uani 1 1 d . . . . .
H01K H 0.477809 0.754022 0.811311 0.063 Uiso 1 1 calc R . . . .
H01L H 0.576162 0.834081 0.742093 0.063 Uiso 1 1 calc R . . . .
C015 C 0.4266(4) 0.8848(4) 0.4269(3) 0.0458(10) Uani 1 1 d . . . . .
H015 H 0.491074 0.935006 0.396913 0.055 Uiso 1 1 calc R . . . .
C016 C 0.0554(5) 1.0115(4) 0.5879(4) 0.0609(8) Uani 1 1 d . U . . .
H016 H 0.125067 1.026189 0.540358 0.073 Uiso 1 1 calc R . . . .
C017 C 0.7178(4) 0.3194(4) 0.7921(3) 0.0487(11) Uani 1 1 d . . . . .
H01A H 0.720046 0.242774 0.818063 0.058 Uiso 1 1 calc R . . . .
H01B H 0.688876 0.313154 0.744493 0.058 Uiso 1 1 calc R . . . .
C018 C 1.2217(4) 0.2955(4) 0.3913(3) 0.0529(11) Uani 1 1 d . . . . .
H018 H 1.227854 0.279637 0.336235 0.063 Uiso 1 1 calc R . . . .
C019 C 1.2779(6) 0.2252(4) 0.4371(3) 0.0638(14) Uani 1 1 d . . . . .
H019 H 1.323625 0.162545 0.411685 0.077 Uiso 1 1 calc R . . . .
C01B C 0.2327(6) 0.7380(4) 0.5162(3) 0.0562(13) Uani 1 1 d . . . . .
H01M H 0.166454 0.689139 0.545232 0.067 Uiso 1 1 calc R . . . .
C01C C 1.3079(5) 0.4167(4) 0.7414(3) 0.0549(12) Uani 1 1 d . . . . .
H01C H 1.257046 0.367451 0.784590 0.066 Uiso 1 1 calc R . . . .
C01D C 1.4761(4) 0.5486(4) 0.6922(4) 0.0565(12) Uani 1 1 d . . . . .
H01D H 1.539850 0.588051 0.701498 0.068 Uiso 1 1 calc R . . . .
C01E C 0.3093(7) 0.7124(4) 0.4363(3) 0.0676(16) Uani 1 1 d . . . . .
H01N H 0.295474 0.645108 0.412796 0.081 Uiso 1 1 calc R . . . .
C01F C 0.4068(5) 0.7857(5) 0.3902(3) 0.0591(13) Uani 1 1 d . . . . .
H01O H 0.457589 0.768681 0.336049 0.071 Uiso 1 1 calc R . . . .
C01G C -0.0516(5) 1.0754(5) 0.5977(4) 0.0646(8) Uani 1 1 d . U . . .
H01P H -0.053266 1.133111 0.557239 0.078 Uiso 1 1 calc R . . . .
C01H C 1.3982(5) 0.4783(5) 0.7564(4) 0.0654(14) Uani 1 1 d . . . . .
H01H H 1.406933 0.472713 0.809726 0.078 Uiso 1 1 calc R . . . .
C01I C -0.1562(6) 1.0510(5) 0.6696(4) 0.0711(10) Uani 1 1 d . U . . .
H01Q H -0.228162 1.091530 0.675554 0.085 Uiso 1 1 calc R . . . .
C01J C -0.0472(6) 0.9083(6) 0.7201(5) 0.0796(13) Uani 1 1 d . U . . .
H01R H -0.046921 0.853415 0.762726 0.096 Uiso 1 1 calc R . . . .
C01K C -0.1544(7) 0.9734(7) 0.7277(5) 0.0899(16) Uani 1 1 d . U . . .
H01S H -0.224543 0.960019 0.775145 0.108 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O003 1.429(3) . ?
S001 O005 1.432(3) . ?
S001 N007 1.636(3) . ?
S001 C00S 1.756(4) . ?
S002 O004 1.426(3) . ?
S002 O006 1.431(3) . ?
S002 N008 1.634(3) . ?
S002 C011 1.748(4) . ?
N007 C00F 1.432(4) . ?
N007 C00V 1.497(6) . ?
N008 C00A 1.433(4) . ?
N008 C010 1.495(5) . ?
C00A C00G 1.382(5) . ?
C00A C00T 1.391(5) . ?
C00B C00I 1.392(5) . ?
C00B C00M 1.532(5) . ?
C00B C00O 1.382(6) . ?
C00D C00J 1.525(5) . ?
C00D C00K 1.384(5) . ?
C00D C00N 1.404(5) . ?
C00E C00F 1.380(5) . ?
C00E C00I 1.399(5) . ?
C00F C00L 1.396(5) . ?
C00G C00K 1.397(5) . ?
C00H C00M 1.510(5) . ?
C00H C00Q 1.391(5) . ?
C00H C013 1.398(5) . ?
C00J C00R 1.528(6) . ?
C00J C00U 1.501(6) . ?
C00L C00O 1.389(5) . ?
C00L C017 1.490(6) . ?
C00M C00P 1.518(6) . ?
C00N C00T 1.367(6) . ?
C00P C00W 1.378(6) . ?
C00P C01C 1.404(6) . ?
C00Q C00Z 1.384(6) . ?
C00R C00X 1.394(6) . ?
C00R C01B 1.401(5) . ?
C00T C014 1.516(5) . ?
C00U C016 1.381(8) . ?
C00U C01J 1.392(9) . ?
C00V C017 1.527(5) . ?
C00W C012 1.407(7) . ?
C00X C015 1.382(6) . ?
C00Z C018 1.403(6) . ?
C010 C014 1.505(6) . ?
C012 C01D 1.377(8) . ?
C013 C019 1.376(7) . ?
C015 C01F 1.388(6) . ?
C016 C01G 1.403(7) . ?
C018 C019 1.389(7) . ?
C01B C01E 1.381(8) . ?
C01C C01H 1.366(7) . ?
C01D C01H 1.374(8) . ?
C01E C01F 1.392(8) . ?
C01G C01I 1.405(9) . ?
C01I C01K 1.292(10) . ?
C01J C01K 1.418(8) . ?

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
O003 S001 O005 118.78(17) . . ?
O003 S001 N007 107.85(17) . . ?
O003 S001 C00S 108.30(19) . . ?
O005 S001 N007 105.90(18) . . ?
O005 S001 C00S 108.85(19) . . ?
N007 S001 C00S 106.53(17) . . ?
O004 S002 O006 118.93(19) . . ?
O004 S002 N008 106.17(17) . . ?
O004 S002 C011 108.38(18) . . ?
O006 S002 N008 107.49(16) . . ?
O006 S002 C011 108.3(2) . . ?
N008 S002 C011 107.05(19) . . ?
C00F N007 S001 122.0(3) . . ?
C00F N007 C00V 107.2(3) . . ?
C00V N007 S001 117.3(2) . . ?
C00A N008 S002 122.4(2) . . ?
C00A N008 C010 106.8(3) . . ?
C010 N008 S002 117.8(2) . . ?
C00G C00A N008 129.6(3) . . ?
C00G C00A C00T 121.0(3) . . ?
C00T C00A N008 109.3(3) . . ?
C00I C00B C00M 122.3(3) . . ?
C00O C00B C00I 119.2(3) . . ?
C00O C00B C00M 118.5(3) . . ?
C00K C00D C00J 123.5(3) . . ?
C00K C00D C00N 117.6(3) . . ?
C00N C00D C00J 118.9(3) . . ?
C00F C00E C00I 117.9(3) . . ?
C00E C00F N007 129.2(3) . . ?
C00E C00F C00L 121.5(3) . . ?
C00L C00F N007 109.2(3) . . ?
C00A C00G C00K 117.4(3) . . ?
C00Q C00H C00M 122.7(3) . . ?
C00Q C00H C013 117.7(4) . . ?
C013 C00H C00M 119.6(3) . . ?
C00B C00I C00E 121.5(3) . . ?
C00D C00J C00R 111.8(3) . . ?
C00U C00J C00D 112.3(3) . . ?
C00U C00J C00R 114.2(3) . . ?
C00D C00K C00G 122.9(3) . . ?
C00F C00L C017 109.9(3) . . ?
C00O C00L C00F 119.4(3) . . ?
C00O C00L C017 130.7(4) . . ?
C00H C00M C00B 111.9(3) . . ?
C00H C00M C00P 115.0(3) . . ?
C00P C00M C00B 111.8(3) . . ?
C00T C00N C00D 120.5(3) . . ?
C00B C00O C00L 120.4(3) . . ?
C00W C00P C00M 122.7(4) . . ?
C00W C00P C01C 118.2(4) . . ?
C01C C00P C00M 119.0(4) . . ?
C00Z C00Q C00H 121.7(4) . . ?
C00X C00R C00J 122.8(3) . . ?
C00X C00R C01B 117.9(4) . . ?
C01B C00R C00J 119.2(4) . . ?
C00A C00T C014 109.5(3) . . ?
C00N C00T C00A 120.5(3) . . ?
C00N C00T C014 130.0(4) . . ?
C016 C00U C00J 122.8(5) . . ?
C016 C00U C01J 118.6(5) . . ?
C01J C00U C00J 118.4(5) . . ?
N007 C00V C017 103.5(3) . . ?
C00P C00W C012 120.2(4) . . ?
C015 C00X C00R 121.2(4) . . ?
C00Q C00Z C018 119.9(4) . . ?
N008 C010 C014 104.5(3) . . ?
C01D C012 C00W 119.6(5) . . ?
C019 C013 C00H 121.0(4) . . ?
C010 C014 C00T 102.8(3) . . ?
C00X C015 C01F 120.7(5) . . ?
C00U C016 C01G 120.2(6) . . ?
C00L C017 C00V 103.5(3) . . ?
C019 C018 C00Z 118.3(4) . . ?
C013 C019 C018 121.3(4) . . ?
C01E C01B C00R 120.6(5) . . ?
C01H C01C C00P 121.7(5) . . ?
C01H C01D C012 120.7(5) . . ?
C01B C01E C01F 121.0(4) . . ?
C015 C01F C01E 118.5(5) . . ?
C016 C01G C01I 119.0(6) . . ?
C01C C01H C01D 119.5(5) . . ?
C01K C01I C01G 121.3(6) . . ?
C00U C01J C01K 119.9(7) . . ?
C01I C01K C01J 121.0(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.644 0.000 383.5 126.6 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.532
_oxdiff_exptl_absorpt_empirical_full_min 0.276
