# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_PPI-6-A_a
_database_code_depnum_ccdc_archive 'CCDC 2325822'
loop_
_audit_author_name
_audit_author_address
PPI
;Student
India
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H49 N49 O49'
_chemical_formula_weight         2108.37

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.6473(9)
_cell_length_b                   7.5383(4)
_cell_length_c                   18.6063(9)
_cell_angle_alpha                89.999(2)
_cell_angle_beta                 94.196(2)
_cell_angle_gamma                90.014(2)
_cell_volume                     2468.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1078
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91195
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8676
_reflns_number_gt                3561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0843P)²+1.3038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8676
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1893
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2532
_refine_ls_wR_factor_gt          0.1928
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.1931(2) 0.8374(4) 0.71338(17) 0.0954(10) Uani 1 1 d . . . . .
O002 O 0.3066(2) 0.3370(4) 0.28644(17) 0.0953(10) Uani 1 1 d . . . . .
N003 N 1.0922(2) 0.7182(5) 0.7636(2) 0.0814(10) Uani 1 1 d . . . . .
O004 O 0.5113(2) 0.1069(5) 0.1869(2) 0.1165(12) Uani 1 1 d . . . . .
N005 N 0.4076(3) 0.2179(5) 0.2365(2) 0.0828(11) Uani 1 1 d . . . . .
O006 O 0.9887(2) 0.6067(5) 0.81292(19) 0.1165(12) Uani 1 1 d . . . . .
C103 C 0.9712(2) 0.7004(5) 0.5575(2) 0.0604(10) Uani 1 1 d . . . . .
C008 C 1.0108(2) 0.7086(5) 0.6265(2) 0.0628(11) Uani 1 1 d . . . . .
C009 C 0.5288(2) 0.2000(5) 0.4424(2) 0.0603(10) Uani 1 1 d . . . . .
C00A C 0.9674(2) 0.7509(5) 0.4247(2) 0.0620(11) Uani 1 1 d . . . . .
C00B C 0.6439(2) 0.1230(5) 0.5206(2) 0.0647(11) Uani 1 1 d . . . . .
C00C C 0.4889(3) 0.2090(5) 0.3735(3) 0.0646(11) Uani 1 1 d . . . . .
C00D C 0.6490(2) 0.1807(5) 0.6516(2) 0.0639(11) Uani 1 1 d . . . . .
C00E C 0.8509(2) 0.6803(5) 0.3482(2) 0.0636(11) Uani 1 1 d . . . . .
C00F C 0.8558(2) 0.6225(5) 0.4789(2) 0.0649(11) Uani 1 1 d . . . . .
C00G C 0.6040(2) 0.1333(5) 0.4493(2) 0.0635(11) Uani 1 1 d . . . . .
C00H C 0.8958(2) 0.6327(5) 0.5509(2) 0.0637(11) Uani 1 1 d . . . . .
C00I C 0.4140(3) 0.2746(5) 0.3654(3) 0.0665(11) Uani 1 1 d . . . . .
C00J C 1.0081(2) 0.7604(5) 0.4959(2) 0.0607(11) Uani 1 1 d . . . . .
C00K C 1.0856(3) 0.7741(5) 0.6340(3) 0.0666(11) Uani 1 1 d . . . . .
C00L C 0.5330(2) 0.2508(5) 0.5755(2) 0.0630(11) Uani 1 1 d . . . . .
C00M C 0.4921(2) 0.2597(5) 0.5040(2) 0.0646(11) Uani 1 1 d . . . . .
C00N C 0.6091(2) 0.1866(5) 0.5823(2) 0.0611(11) Uani 1 1 d . . . . .
C00O C 0.8914(2) 0.6871(5) 0.4174(2) 0.0612(11) Uani 1 1 d . . . . .
C00P C 0.3719(3) 0.2807(6) 0.2949(3) 0.0769(13) Uani 1 1 d . . . . .
C00Q C 1.0005(2) 0.8009(5) 0.3632(3) 0.0743(12) Uani 1 1 d . . . . .
H00Q H 1.050061 0.843837 0.367200 0.089 Uiso 1 1 calc R U . . .
C00R C 0.9767(3) 0.6531(5) 0.6875(3) 0.0715(12) Uani 1 1 d . . . . .
C00S C 0.7741(2) 0.6153(5) 0.3410(2) 0.0703(12) Uani 1 1 d . . . . .
C00T C 0.5240(3) 0.1523(5) 0.3126(3) 0.0724(12) Uani 1 1 d . . . . .
C00U C 0.7258(3) 0.1160(5) 0.6593(3) 0.0720(12) Uani 1 1 d . . . . .
C00V C 1.1281(3) 0.7810(5) 0.7047(3) 0.0763(13) Uani 1 1 d . . . . .
C00W C 0.7257(2) 0.6251(6) 0.2729(2) 0.0723(12) Uani 1 1 d . . . . .
C00X C 0.4992(3) 0.3015(5) 0.6372(3) 0.0781(12) Uani 1 1 d . . . . .
H00X H 0.449649 0.344445 0.633207 0.094 Uiso 1 1 calc R U . . .
C00Y C 0.7153(3) 0.0462(6) 0.5320(3) 0.0753(12) Uani 1 1 d . . . . .
H00Y H 0.737259 -0.005655 0.493255 0.090 Uiso 1 1 calc R U . . .
C00Z C 0.7450(3) 0.5433(6) 0.4010(3) 0.0775(12) Uani 1 1 d . . . . .
H00Z H 0.697182 0.491068 0.396390 0.093 Uiso 1 1 calc R U . . .
C010 C 0.4824(3) 0.1568(6) 0.2414(3) 0.0846(14) Uani 1 1 d . . . . .
C011 C 0.7845(3) 0.5458(5) 0.4679(3) 0.0760(12) Uani 1 1 d . . . . .
H011 H 0.762510 0.494327 0.506769 0.091 Uiso 1 1 calc R U . . .
C012 C 0.5377(3) 0.2896(6) 0.7052(3) 0.0819(13) Uani 1 1 d . . . . .
H012 H 0.513251 0.321348 0.745919 0.098 Uiso 1 1 calc R U . . .
C013 C 0.7745(2) 0.1252(6) 0.7273(2) 0.0739(12) Uani 1 1 d . . . . .
C014 C 0.8893(3) 0.7322(5) 0.2877(2) 0.0735(12) Uani 1 1 d . . . . .
H014 H 0.864189 0.727099 0.242074 0.088 Uiso 1 1 calc R U . . .
C015 C 0.7549(2) 0.0440(6) 0.5991(3) 0.0771(12) Uani 1 1 d . . . . .
H015 H 0.802817 -0.007876 0.603698 0.093 Uiso 1 1 calc R U . . .
C016 C 0.6109(3) 0.2318(5) 0.7124(2) 0.0728(12) Uani 1 1 d . . . . .
H016 H 0.636216 0.225958 0.758004 0.087 Uiso 1 1 calc R U . . .
C017 C 0.9624(3) 0.7894(6) 0.2951(3) 0.0805(13) Uani 1 1 d . . . . .
H017 H 0.987082 0.821142 0.254497 0.097 Uiso 1 1 calc R U . . .
C018 C 0.8635(2) 0.5785(6) 0.6126(3) 0.0787(13) Uani 1 1 d . . . . .
H018 H 0.814158 0.534132 0.609247 0.094 Uiso 1 1 calc R U . . .
C019 C 1.0816(3) 0.8232(5) 0.5067(3) 0.0777(12) Uani 1 1 d . . . . .
H019 H 1.106334 0.862214 0.467166 0.093 Uiso 1 1 calc R U . . .
C01A C 1.0176(3) 0.6566(6) 0.7590(3) 0.0834(13) Uani 1 1 d . . . . .
C01B C 1.1195(3) 0.8300(5) 0.5741(3) 0.0798(13) Uani 1 1 d . . . . .
H01B H 1.168917 0.873271 0.578908 0.096 Uiso 1 1 calc R U . . .
C01C C 0.3808(3) 0.3295(5) 0.4256(3) 0.0809(13) Uani 1 1 d . . . . .
H01C H 0.331289 0.372430 0.420939 0.097 Uiso 1 1 calc R U . . .
C01D C 0.5969(3) 0.0896(6) 0.3201(3) 0.0863(13) Uani 1 1 d . . . . .
H01D H 0.620463 0.053248 0.279526 0.104 Uiso 1 1 calc R U . . .
C01E C 0.9034(3) 0.5891(6) 0.6797(3) 0.0840(13) Uani 1 1 d . . . . .
H01E H 0.880013 0.552169 0.720372 0.101 Uiso 1 1 calc R U . . .
C01F C 0.6364(3) 0.0793(6) 0.3873(3) 0.0812(13) Uani 1 1 d . . . . .
H01F H 0.685706 0.035145 0.390844 0.097 Uiso 1 1 calc R U . . .
C01G C 0.4185(3) 0.3234(5) 0.4932(3) 0.0783(12) Uani 1 1 d . . . . .
H01G H 0.393795 0.362960 0.532684 0.094 Uiso 1 1 calc R U . . .
C01H C 0.7829(3) 0.2828(6) 0.7656(3) 0.0857(14) Uani 1 1 d . . . . .
H01H H 0.754954 0.382096 0.750206 0.103 Uiso 1 1 calc R U . . .
C01I C 0.7170(3) 0.7825(6) 0.2340(3) 0.0851(14) Uani 1 1 d . . . . .
H01I H 0.745265 0.881631 0.249180 0.102 Uiso 1 1 calc R U . . .
C01J C 0.6844(3) 0.4800(7) 0.2477(3) 0.0890(14) Uani 1 1 d . . . . .
H01J H 0.690117 0.373069 0.272481 0.107 Uiso 1 1 calc R U . . .
C01K C 0.8157(3) -0.0206(7) 0.7520(3) 0.0914(14) Uani 1 1 d . . . . .
H01K H 0.810142 -0.127280 0.727081 0.110 Uiso 1 1 calc R U . . .
C01L C 0.6673(3) 0.7942(8) 0.1733(3) 0.1008(16) Uani 1 1 d . . . . .
H01L H 0.661326 0.900989 0.148504 0.121 Uiso 1 1 calc R U . . .
C01M C 0.8328(3) 0.2931(8) 0.8268(3) 0.1040(16) Uani 1 1 d . . . . .
H01M H 0.838749 0.399396 0.851909 0.125 Uiso 1 1 calc R U . . .
C01N C 1.1356(3) 0.7127(7) 0.8342(3) 0.1100(17) Uani 1 1 d . . . . .
H01A H 1.189094 0.692143 0.828717 0.132 Uiso 1 1 calc R U . . .
H01N H 1.116643 0.619931 0.864293 0.132 Uiso 1 1 calc R U . . .
C01O C 0.8648(3) -0.0119(9) 0.8126(3) 0.1069(17) Uani 1 1 d . . . . .
H01O H 0.892098 -0.111861 0.828349 0.128 Uiso 1 1 calc R U . . .
C01P C 0.6352(3) 0.4883(8) 0.1872(3) 0.1084(17) Uani 1 1 d . . . . .
H01P H 0.607769 0.388371 0.171598 0.130 Uiso 1 1 calc R U . . .
C01Q C 0.3648(3) 0.2139(7) 0.1658(3) 0.1115(17) Uani 1 1 d . . . . .
H01Q H 0.311395 0.192061 0.171661 0.134 Uiso 1 1 calc R U . . .
H01R H 0.383687 0.119800 0.136410 0.134 Uiso 1 1 calc R U . . .
C01R C 0.6265(3) 0.6462(10) 0.1497(3) 0.1101(17) Uani 1 1 d . . . . .
H01S H 0.593266 0.652816 0.108576 0.132 Uiso 1 1 calc R U . . .
C01S C 0.8735(3) 0.1455(10) 0.8501(3) 0.1105(18) Uani 1 1 d . . . . .
H01T H 0.906814 0.151967 0.891081 0.133 Uiso 1 1 calc R U . . .
C01T C 0.3752(6) 0.4004(14) 0.1283(4) 0.214(5) Uani 1 1 d . . . . .
H01U H 0.350136 0.484397 0.158172 0.257 Uiso 1 1 calc R U . . .
H01V H 0.429081 0.425752 0.135911 0.257 Uiso 1 1 calc R U . . .
C01U C 1.1212(6) 0.9215(12) 0.8711(4) 0.194(4) Uani 1 1 d . . . . .
H8CA H 1.144370 1.012159 0.842957 0.232 Uiso 1 1 calc R U . . .
H6CA H 1.067198 0.946184 0.870957 0.232 Uiso 1 1 calc R U . . .
C01V C 1.1103(5) 1.3944(10) 1.0128(4) 0.208(4) Uani 1 1 d . . . . .
H7CA H 1.127438 1.357002 1.060526 0.313 Uiso 1 1 calc R U . . .
H4CA H 1.061813 1.451657 1.013856 0.313 Uiso 1 1 calc R U . . .
H2CA H 1.146356 1.475973 0.995087 0.313 Uiso 1 1 calc R U . . .
C01W C 0.3896(5) 0.8932(10) -0.0126(4) 0.211(4) Uani 1 1 d . . . . .
H3CA H 0.371947 0.856336 -0.060326 0.316 Uiso 1 1 calc R U . . .
H1CA H 0.438049 0.950680 -0.014153 0.316 Uiso 1 1 calc R U . . .
H01 H 0.353808 0.974352 0.005630 0.316 Uiso 1 1 calc R U . . .
C01X C 1.1343(10) 1.1178(14) 0.9640(6) 0.311(9) Uani 1 1 d . . . . .
H5CA H 1.132663 1.084122 1.014166 0.374 Uiso 1 1 calc R U . . .
H01: H 1.184931 1.166567 0.961373 0.374 Uiso 1 1 calc R U . . .
C1 C 1.1485(8) 0.922(2) 0.9297(7) 0.313(8) Uani 1 1 d . . . . .
H1A H 1.202522 0.897587 0.929874 0.376 Uiso 1 1 calc R U . . .
H1B H 1.125445 0.830683 0.957840 0.376 Uiso 1 1 calc R U . . .
C2 C 0.3605(9) 0.4406(15) 0.0759(7) 0.334(10) Uani 1 1 d . . . . .
H2A H 0.307575 0.405934 0.068123 0.401 Uiso 1 1 calc R U . . .
H2B H 0.388058 0.358971 0.047073 0.401 Uiso 1 1 calc R U . . .
C3 C 0.3640(9) 0.6119(13) 0.0361(6) 0.283(8) Uani 1 1 d . . . . .
H3A H 0.365126 0.571481 -0.013282 0.340 Uiso 1 1 calc R U . . .
H3B H 0.313000 0.657414 0.039377 0.340 Uiso 1 1 calc R U . . .
C101 C 1.1031(9) 1.2393(17) 0.9650(7) 0.331(9) Uani 1 1 d . . . . .
H10A H 1.050748 1.201751 0.967394 0.398 Uiso 1 1 calc R U . . .
H10B H 1.106073 1.288114 0.917109 0.398 Uiso 1 1 calc R U . . .
C102 C 0.3976(9) 0.7359(18) 0.0352(7) 0.332(9) Uani 1 1 d . . . . .
H10C H 0.449445 0.696342 0.031350 0.398 Uiso 1 1 calc R U . . .
H10D H 0.396243 0.783784 0.083452 0.398 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 C00V 1.222(5) . ?
O002 C00P 1.227(5) . ?
N003 C00V 1.389(6) . ?
N003 C01A 1.393(6) . ?
N003 C01N 1.472(5) . ?
O004 C010 1.227(5) . ?
N005 C00P 1.380(6) . ?
N005 C010 1.394(6) . ?
N005 C01Q 1.468(5) . ?
O006 C01A 1.218(5) . ?
C103 C008 1.418(5) . ?
C103 C00H 1.421(5) . ?
C103 C00J 1.433(5) . ?
C008 C00R 1.388(5) . ?
C008 C00K 1.407(5) . ?
C009 C00G 1.416(5) . ?
C009 C00C 1.419(5) . ?
C009 C00M 1.428(5) . ?
C00A C00Q 1.376(5) . ?
C00A C00O 1.421(5) . ?
C00A C00J 1.462(5) . ?
C00B C00Y 1.388(5) . ?
C00B C00N 1.424(5) . ?
C00B C00G 1.459(5) . ?
C00C C00T 1.397(6) . ?
C00C C00I 1.409(5) . ?
C00D C016 1.412(5) . ?
C00D C00N 1.424(5) . ?
C00D C00U 1.437(6) . ?
C00E C014 1.411(5) . ?
C00E C00O 1.428(5) . ?
C00E C00S 1.438(5) . ?
C00F C011 1.386(5) . ?
C00F C00O 1.431(5) . ?
C00F C00H 1.470(5) . ?
C00G C01F 1.385(5) . ?
C00H C018 1.382(5) . ?
C00I C01C 1.366(6) . ?
C00I C00P 1.461(6) . ?
C00J C019 1.381(5) . ?
C00K C01B 1.370(6) . ?
C00K C00V 1.467(6) . ?
C00L C00X 1.386(5) . ?
C00L C00N 1.425(5) . ?
C00L C00M 1.468(5) . ?
C00M C01G 1.386(5) . ?
C00Q C017 1.394(6) . ?
C00Q H00Q 0.9300 . ?
C00R C01E 1.379(6) . ?
C00R C01A 1.465(6) . ?
C00S C00Z 1.374(5) . ?
C00S C00W 1.478(6) . ?
C00T C01D 1.369(6) . ?
C00T C010 1.467(6) . ?
C00U C015 1.378(6) . ?
C00U C013 1.478(6) . ?
C00W C01J 1.377(6) . ?
C00W C01I 1.393(6) . ?
C00X C012 1.395(6) . ?
C00X H00X 0.9300 . ?
C00Y C015 1.386(5) . ?
C00Y H00Y 0.9300 . ?
C00Z C011 1.381(5) . ?
C00Z H00Z 0.9300 . ?
C011 H011 0.9300 . ?
C012 C016 1.361(6) . ?
C012 H012 0.9300 . ?
C013 C01K 1.379(6) . ?
C013 C01H 1.387(6) . ?
C014 C017 1.357(5) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 C01E 1.390(6) . ?
C018 H018 0.9300 . ?
C019 C01B 1.377(6) . ?
C019 H019 0.9300 . ?
C01B H01B 0.9300 . ?
C01C C01G 1.380(6) . ?
C01C H01C 0.9300 . ?
C01D C01F 1.388(6) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H C01M 1.390(6) . ?
C01H H01H 0.9300 . ?
C01I C01L 1.382(6) . ?
C01I H01I 0.9300 . ?
C01J C01P 1.372(6) . ?
C01J H01J 0.9300 . ?
C01K C01O 1.372(6) . ?
C01K H01K 0.9300 . ?
C01L C01R 1.382(7) . ?
C01L H01L 0.9300 . ?
C01M C01S 1.377(7) . ?
C01M H01M 0.9300 . ?
C01N C01U 1.743(11) . ?
C01N H01A 0.9700 . ?
C01N H01N 0.9700 . ?
C01O C01S 1.379(7) . ?
C01O H01O 0.9300 . ?
C01P C01R 1.384(7) . ?
C01P H01P 0.9300 . ?
C01Q C01T 1.586(10) . ?
C01Q H01Q 0.9700 . ?
C01Q H01R 0.9700 . ?
C01R H01S 0.9300 . ?
C01S H01T 0.9300 . ?
C01T C2 1.037(12) . ?
C01T H01U 0.9700 . ?
C01T H01V 0.9700 . ?
C01U C1 1.159(12) . ?
C01U H8CA 0.9700 . ?
C01U H6CA 0.9700 . ?
C01V C101 1.468(11) . ?
C01V H7CA 0.9600 . ?
C01V H4CA 0.9600 . ?
C01V H2CA 0.9600 . ?
C01W C102 1.483(11) . ?
C01W H3CA 0.9600 . ?
C01W H1CA 0.9600 . ?
C01W H01 0.9600 . ?
C01X C101 1.069(14) . ?
C01X C1 1.638(16) . ?
C01X H5CA 0.9700 . ?
C01X H01: 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.492(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C102 1.107(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?

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
C00V N003 C01A 123.3(5) . . ?
C00V N003 C01N 118.5(4) . . ?
C01A N003 C01N 118.2(4) . . ?
C00P N005 C010 123.1(5) . . ?
C00P N005 C01Q 118.5(5) . . ?
C010 N005 C01Q 118.4(5) . . ?
C008 C103 C00H 119.4(4) . . ?
C008 C103 C00J 119.1(4) . . ?
C00H C103 C00J 121.5(4) . . ?
C00R C008 C00K 118.9(4) . . ?
C00R C008 C103 120.9(4) . . ?
C00K C008 C103 120.2(4) . . ?
C00G C009 C00C 119.9(4) . . ?
C00G C009 C00M 121.1(4) . . ?
C00C C009 C00M 119.1(4) . . ?
C00Q C00A C00O 118.0(4) . . ?
C00Q C00A C00J 121.9(4) . . ?
C00O C00A C00J 120.1(4) . . ?
C00Y C00B C00N 117.2(4) . . ?
C00Y C00B C00G 122.3(4) . . ?
C00N C00B C00G 120.4(4) . . ?
C00T C00C C00I 119.3(5) . . ?
C00T C00C C009 119.9(4) . . ?
C00I C00C C009 120.8(4) . . ?
C016 C00D C00N 119.0(4) . . ?
C016 C00D C00U 120.9(4) . . ?
C00N C00D C00U 120.1(4) . . ?
C014 C00E C00O 118.1(4) . . ?
C014 C00E C00S 121.7(4) . . ?
C00O C00E C00S 120.1(4) . . ?
C011 C00F C00O 118.1(4) . . ?
C011 C00F C00H 121.8(4) . . ?
C00O C00F C00H 120.0(4) . . ?
C01F C00G C009 118.1(4) . . ?
C01F C00G C00B 122.7(4) . . ?
C009 C00G C00B 119.2(4) . . ?
C018 C00H C103 118.4(4) . . ?
C018 C00H C00F 122.8(4) . . ?
C103 C00H C00F 118.8(4) . . ?
C01C C00I C00C 118.3(5) . . ?
C01C C00I C00P 120.5(5) . . ?
C00C C00I C00P 121.2(5) . . ?
C019 C00J C103 118.0(4) . . ?
C019 C00J C00A 122.9(4) . . ?
C103 C00J C00A 119.1(4) . . ?
C01B C00K C008 119.2(4) . . ?
C01B C00K C00V 119.7(5) . . ?
C008 C00K C00V 121.1(4) . . ?
C00X C00L C00N 118.7(4) . . ?
C00X C00L C00M 121.7(4) . . ?
C00N C00L C00M 119.5(4) . . ?
C01G C00M C009 117.9(4) . . ?
C01G C00M C00L 122.7(4) . . ?
C009 C00M C00L 119.4(4) . . ?
C00B C00N C00L 120.2(4) . . ?
C00B C00N C00D 120.3(4) . . ?
C00L C00N C00D 119.4(4) . . ?
C00A C00O C00E 120.3(4) . . ?
C00A C00O C00F 120.4(4) . . ?
C00E C00O C00F 119.3(4) . . ?
O002 C00P N005 119.8(5) . . ?
O002 C00P C00I 122.5(5) . . ?
N005 C00P C00I 117.7(5) . . ?
C00A C00Q C017 122.2(4) . . ?
C00A C00Q H00Q 118.9 . . ?
C017 C00Q H00Q 118.9 . . ?
C01E C00R C008 118.6(4) . . ?
C01E C00R C01A 119.8(5) . . ?
C008 C00R C01A 121.5(5) . . ?
C00Z C00S C00E 117.7(4) . . ?
C00Z C00S C00W 119.3(4) . . ?
C00E C00S C00W 123.0(4) . . ?
C01D C00T C00C 119.5(5) . . ?
C01D C00T C010 120.3(5) . . ?
C00C C00T C010 120.2(5) . . ?
C015 C00U C00D 117.2(4) . . ?
C015 C00U C013 119.1(4) . . ?
C00D C00U C013 123.7(4) . . ?
O001 C00V N003 119.5(5) . . ?
O001 C00V C00K 123.0(5) . . ?
N003 C00V C00K 117.5(5) . . ?
C01J C00W C01I 117.8(5) . . ?
C01J C00W C00S 120.7(4) . . ?
C01I C00W C00S 121.5(4) . . ?
C00L C00X C012 121.5(4) . . ?
C00L C00X H00X 119.2 . . ?
C012 C00X H00X 119.2 . . ?
C00B C00Y C015 122.3(4) . . ?
C00B C00Y H00Y 118.8 . . ?
C015 C00Y H00Y 118.8 . . ?
C00S C00Z C011 122.2(4) . . ?
C00S C00Z H00Z 118.9 . . ?
C011 C00Z H00Z 118.9 . . ?
O004 C010 N005 119.7(5) . . ?
O004 C010 C00T 121.9(5) . . ?
N005 C010 C00T 118.4(5) . . ?
C00Z C011 C00F 122.1(4) . . ?
C00Z C011 H011 119.0 . . ?
C00F C011 H011 119.0 . . ?
C016 C012 C00X 120.4(5) . . ?
C016 C012 H012 119.8 . . ?
C00X C012 H012 119.8 . . ?
C01K C013 C01H 118.5(5) . . ?
C01K C013 C00U 120.5(5) . . ?
C01H C013 C00U 120.9(4) . . ?
C017 C014 C00E 121.1(4) . . ?
C017 C014 H014 119.4 . . ?
C00E C014 H014 119.4 . . ?
C00U C015 C00Y 122.3(4) . . ?
C00U C015 H015 118.9 . . ?
C00Y C015 H015 118.9 . . ?
C012 C016 C00D 120.9(4) . . ?
C012 C016 H016 119.6 . . ?
C00D C016 H016 119.6 . . ?
C014 C017 C00Q 120.2(4) . . ?
C014 C017 H017 119.9 . . ?
C00Q C017 H017 119.9 . . ?
C00H C018 C01E 121.1(4) . . ?
C00H C018 H018 119.4 . . ?
C01E C018 H018 119.4 . . ?
C01B C019 C00J 122.2(4) . . ?
C01B C019 H019 118.9 . . ?
C00J C019 H019 118.9 . . ?
O006 C01A N003 120.1(5) . . ?
O006 C01A C00R 122.3(5) . . ?
N003 C01A C00R 117.5(5) . . ?
C00K C01B C019 121.2(4) . . ?
C00K C01B H01B 119.4 . . ?
C019 C01B H01B 119.4 . . ?
C00I C01C C01G 122.0(4) . . ?
C00I C01C H01C 119.0 . . ?
C01G C01C H01C 119.0 . . ?
C00T C01D C01F 121.2(5) . . ?
C00T C01D H01D 119.4 . . ?
C01F C01D H01D 119.4 . . ?
C00R C01E C018 121.6(4) . . ?
C00R C01E H01E 119.2 . . ?
C018 C01E H01E 119.2 . . ?
C00G C01F C01D 121.5(4) . . ?
C00G C01F H01F 119.2 . . ?
C01D C01F H01F 119.2 . . ?
C01C C01G C00M 121.8(4) . . ?
C01C C01G H01G 119.1 . . ?
C00M C01G H01G 119.1 . . ?
C013 C01H C01M 120.4(5) . . ?
C013 C01H H01H 119.8 . . ?
C01M C01H H01H 119.8 . . ?
C01L C01I C00W 121.2(5) . . ?
C01L C01I H01I 119.4 . . ?
C00W C01I H01I 119.4 . . ?
C00W C01J C01P 122.0(5) . . ?
C00W C01J H01J 119.0 . . ?
C01P C01J H01J 119.0 . . ?
C01O C01K C013 121.5(5) . . ?
C01O C01K H01K 119.3 . . ?
C013 C01K H01K 119.3 . . ?
C01I C01L C01R 119.6(5) . . ?
C01I C01L H01L 120.2 . . ?
C01R C01L H01L 120.2 . . ?
C01S C01M C01H 119.8(5) . . ?
C01S C01M H01M 120.1 . . ?
C01H C01M H01M 120.1 . . ?
N003 C01N C01U 104.2(4) . . ?
N003 C01N H01A 110.9 . . ?
C01U C01N H01A 110.9 . . ?
N003 C01N H01N 110.9 . . ?
C01U C01N H01N 110.9 . . ?
H01A C01N H01N 108.9 . . ?
C01K C01O C01S 119.8(5) . . ?
C01K C01O H01O 120.1 . . ?
C01S C01O H01O 120.1 . . ?
C01J C01P C01R 119.6(5) . . ?
C01J C01P H01P 120.2 . . ?
C01R C01P H01P 120.2 . . ?
N005 C01Q C01T 107.9(5) . . ?
N005 C01Q H01Q 110.1 . . ?
C01T C01Q H01Q 110.1 . . ?
N005 C01Q H01R 110.1 . . ?
C01T C01Q H01R 110.1 . . ?
H01Q C01Q H01R 108.4 . . ?
C01L C01R C01P 119.9(5) . . ?
C01L C01R H01S 120.1 . . ?
C01P C01R H01S 120.1 . . ?
C01O C01S C01M 120.0(6) . . ?
C01O C01S H01T 120.0 . . ?
C01M C01S H01T 120.0 . . ?
C2 C01T C01Q 130.1(14) . . ?
C2 C01T H01U 104.8 . . ?
C01Q C01T H01U 104.8 . . ?
C2 C01T H01V 104.8 . . ?
C01Q C01T H01V 104.8 . . ?
H01U C01T H01V 105.8 . . ?
C1 C01U C01N 107.9(12) . . ?
C1 C01U H8CA 110.1 . . ?
C01N C01U H8CA 110.1 . . ?
C1 C01U H6CA 110.1 . . ?
C01N C01U H6CA 110.1 . . ?
H8CA C01U H6CA 108.4 . . ?
C101 C01V H7CA 109.5 . . ?
C101 C01V H4CA 109.5 . . ?
H7CA C01V H4CA 109.5 . . ?
C101 C01V H2CA 109.5 . . ?
H7CA C01V H2CA 109.5 . . ?
H4CA C01V H2CA 109.5 . . ?
C102 C01W H3CA 109.5 . . ?
C102 C01W H1CA 109.5 . . ?
H3CA C01W H1CA 109.5 . . ?
C102 C01W H01 109.5 . . ?
H3CA C01W H01 109.5 . . ?
H1CA C01W H01 109.5 . . ?
C101 C01X C1 150.9(16) . . ?
C101 C01X H5CA 98.9 . . ?
C1 C01X H5CA 98.9 . . ?
C101 C01X H01: 98.9 . . ?
C1 C01X H01: 98.9 . . ?
H5CA C01X H01: 103.9 . . ?
C01U C1 C01X 107.6(13) . . ?
C01U C1 H1A 110.2 . . ?
C01X C1 H1A 110.2 . . ?
C01U C1 H1B 110.2 . . ?
C01X C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C01T C2 C3 134.7(17) . . ?
C01T C2 H2A 103.5 . . ?
C3 C2 H2A 103.5 . . ?
C01T C2 H2B 103.5 . . ?
C3 C2 H2B 103.5 . . ?
H2A C2 H2B 105.3 . . ?
C102 C3 C2 141.3(16) . . ?
C102 C3 H3A 101.7 . . ?
C2 C3 H3A 101.7 . . ?
C102 C3 H3B 101.7 . . ?
C2 C3 H3B 101.7 . . ?
H3A C3 H3B 104.7 . . ?
C01X C101 C01V 132.1(14) . . ?
C01X C101 H10A 104.2 . . ?
C01V C101 H10A 104.2 . . ?
C01X C101 H10B 104.2 . . ?
C01V C101 H10B 104.2 . . ?
H10A C101 H10B 105.5 . . ?
C3 C102 C01W 131.1(14) . . ?
C3 C102 H10C 104.5 . . ?
C01W C102 H10C 104.5 . . ?
C3 C102 H10D 104.5 . . ?
C01W C102 H10D 104.5 . . ?
H10C C102 H10D 105.6 . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_STRUCTURE_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2325824'
loop_
_audit_author_name
_audit_author_address
THPI
;Student
India
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 N O2 S2'
_chemical_formula_weight         570.71

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3852(5)
_cell_length_b                   11.7473(8)
_cell_length_c                   16.5975(11)
_cell_angle_alpha                83.044(2)
_cell_angle_beta                 84.880(2)
_cell_angle_gamma                77.501(2)
_cell_volume                     1392.51(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.227
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35808
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.239
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4839
_reflns_number_gt                2105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+0.7137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4839
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3126
_refine_ls_R_factor_gt           0.1849
_refine_ls_wR_factor_ref         0.5209
_refine_ls_wR_factor_gt          0.4237
_refine_ls_goodness_of_fit_ref   1.509
_refine_ls_restrained_S_all      1.509
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.020

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 0.2867(4) -0.0727(3) 0.7464(2) 0.1099(14) Uani 1 1 d . . . . .
S002 S 0.1354(7) -0.3948(3) 0.8570(3) 0.1575(18) Uani 1 1 d . . . . .
O003 O 0.3232(9) 0.8805(6) 0.3788(4) 0.095(2) Uani 1 1 d . . . . .
N004 N 0.4005(10) 0.7551(7) 0.2821(6) 0.076(2) Uani 1 1 d . . . . .
O005 O 0.4726(12) 0.6310(7) 0.1841(5) 0.115(3) Uani 1 1 d . . . . .
C2 C 0.2259(10) 0.4984(7) 0.5345(5) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.1749(11) 0.1956(8) 0.6285(6) 0.059(2) Uani 1 1 d . . . . .
C3 C 0.3272(11) 0.5695(8) 0.3953(6) 0.058(2) Uani 1 1 d . . . . .
C4 C 0.0445(11) -0.0903(8) 0.6599(6) 0.060(2) Uani 1 1 d . . . . .
H4 H -0.037965 -0.075761 0.618886 0.073 Uiso 1 1 calc R U . . .
C00A C 0.1865(10) 0.4040(7) 0.5930(5) 0.053(2) Uani 1 1 d . . . . .
C00B C 0.3155(11) 0.3610(8) 0.4299(6) 0.058(2) Uani 1 1 d . . . . .
C00C C 0.2884(10) 0.4747(7) 0.4537(5) 0.054(2) Uani 1 1 d . . . . .
C00D C 0.2149(10) 0.2874(7) 0.5699(5) 0.055(2) Uani 1 1 d . . . . .
C00E C 0.3009(11) 0.6831(8) 0.4205(6) 0.062(2) Uani 1 1 d . . . . .
C00F C 0.1066(11) 0.2226(8) 0.7050(6) 0.068(3) Uani 1 1 d . . . . .
H00F H 0.078565 0.162764 0.742798 0.082 Uiso 1 1 calc R U . . .
C00G C 0.2777(10) 0.2659(7) 0.4893(6) 0.060(2) Uani 1 1 d . . . . .
C00H C 0.4251(14) 0.6466(10) 0.2545(8) 0.084(3) Uani 1 1 d . . . . .
C00I C 0.1682(13) -0.0219(7) 0.6638(5) 0.071(3) Uani 1 1 d . . . . .
C00J C 0.3433(12) 0.7816(10) 0.3601(7) 0.073(3) Uani 1 1 d . . . . .
C00K C 0.1192(12) 0.4225(8) 0.6717(6) 0.075(3) Uani 1 1 d . . . . .
H00K H 0.100656 0.497623 0.687598 0.089 Uiso 1 1 calc R U . . .
C00L C 0.2045(12) 0.0810(8) 0.6055(6) 0.066(2) Uani 1 1 d . . . . .
C00M C 0.3885(12) 0.5484(9) 0.3163(6) 0.069(2) Uani 1 1 d . . . . .
C00N C 0.2049(12) 0.6115(8) 0.5537(6) 0.073(3) Uani 1 1 d . . . . .
H00N H 0.165806 0.627662 0.606754 0.087 Uiso 1 1 calc R U . . .
C00O C 0.3013(12) 0.1522(8) 0.4698(6) 0.073(3) Uani 1 1 d . . . . .
H00O H 0.342773 0.135890 0.416994 0.088 Uiso 1 1 calc R U . . .
C00P C 0.2642(13) 0.0606(8) 0.5275(7) 0.081(3) Uani 1 1 d . . . . .
H00P H 0.280605 -0.014716 0.512155 0.097 Uiso 1 1 calc R U . . .
C00Q C 0.3771(13) 0.3462(8) 0.3503(7) 0.083(3) Uani 1 1 d . . . . .
H00Q H 0.395085 0.271350 0.334004 0.099 Uiso 1 1 calc R U . . .
C00R C 0.4137(14) 0.4352(9) 0.2934(6) 0.086(3) Uani 1 1 d . . . . .
H00R H 0.454692 0.420059 0.240396 0.103 Uiso 1 1 calc R U . . .
C00S C 0.0781(13) 0.3315(9) 0.7282(6) 0.075(3) Uani 1 1 d . . . . .
H00S H 0.031879 0.345923 0.780759 0.090 Uiso 1 1 calc R U . . .
C00T C 0.1654(17) -0.1866(8) 0.7693(7) 0.091(3) Uani 1 1 d . . . . .
C00U C 0.2404(13) 0.7037(8) 0.4960(7) 0.078(3) Uani 1 1 d . . . . .
H00U H 0.221282 0.779335 0.510985 0.093 Uiso 1 1 calc R U . . .
C00V C 0.3258(15) -0.2534(9) 0.9113(7) 0.100(4) Uani 1 1 d . . . . .
H00V H 0.378698 -0.189678 0.915927 0.120 Uiso 1 1 calc R U . . .
C00W C 0.2808(14) 0.9093(9) 0.1729(6) 0.097(3) Uani 1 1 d . . . . .
H00A H 0.172470 0.935784 0.208631 0.116 Uiso 1 1 calc R U . . .
H00B H 0.251635 0.853612 0.140031 0.116 Uiso 1 1 calc R U . . .
C00X C 0.4419(15) 0.8520(9) 0.2222(7) 0.097(3) Uani 1 1 d . . . . .
H00C H 0.546879 0.821438 0.185877 0.116 Uiso 1 1 calc R U . . .
H00D H 0.477077 0.910388 0.250754 0.116 Uiso 1 1 calc R U . . .
C00Y C 0.3314(16) 1.0139(10) 0.1179(8) 0.127(5) Uani 1 1 d . . . . .
H00E H 0.336907 1.075213 0.151346 0.152 Uiso 1 1 calc R U . . .
H00G H 0.454084 0.989575 0.091637 0.152 Uiso 1 1 calc R U . . .
C00Z C 0.2165(17) -0.2687(9) 0.8448(8) 0.102(4) Uani 1 1 d . . . . .
C010 C 0.234(2) -0.4369(14) 0.9450(9) 0.145(5) Uani 1 1 d . . . . .
H010 H 0.224769 -0.506911 0.976147 0.174 Uiso 1 1 calc R U . . .
C011 C 0.0463(16) -0.1737(13) 0.7139(10) 0.118(4) Uani 1 1 d . . . . .
H011 H -0.034113 -0.224784 0.714578 0.141 Uiso 1 1 calc R U . . .
C012 C 0.245(2) 1.1776(14) 0.0054(9) 0.180(8) Uani 1 1 d . . . . .
H01A H 0.228609 1.237976 0.041962 0.216 Uiso 1 1 calc R U . . .
H01B H 0.373809 1.161427 -0.014890 0.216 Uiso 1 1 calc R U . . .
C013 C 0.198(2) 1.0627(12) 0.0545(8) 0.146(6) Uani 1 1 d . . . . .
H01C H 0.072800 1.080481 0.080001 0.175 Uiso 1 1 calc R U . . .
H01D H 0.201302 1.004525 0.017271 0.175 Uiso 1 1 calc R U . . .
C014 C 0.334(2) -0.3584(16) 0.9683(11) 0.156(6) Uani 1 1 d . . . . .
H014 H 0.398124 -0.372062 1.015330 0.188 Uiso 1 1 calc R U . . .
C015 C 0.137(3) 1.2180(16) -0.0577(10) 0.192(8) Uani 1 1 d . . . . .
H01E H 0.046611 1.178540 -0.068180 0.231 Uiso 1 1 calc R U . . .
H01F H 0.153079 1.285399 -0.090663 0.231 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 C00I 1.670(9) . ?
S001 C00T 1.753(11) . ?
S002 C010 1.664(15) . ?
S002 C00Z 1.698(11) . ?
O003 C00J 1.214(11) . ?
N004 C00J 1.376(12) . ?
N004 C00H 1.376(13) . ?
N004 C00X 1.484(11) . ?
O005 C00H 1.214(12) . ?
C2 C00N 1.377(11) . ?
C2 C00C 1.420(11) . ?
C2 C00A 1.444(11) . ?
C1 C00F 1.370(12) . ?
C1 C00L 1.411(12) . ?
C1 C00D 1.425(11) . ?
C3 C00M 1.383(12) . ?
C3 C00E 1.415(12) . ?
C3 C00C 1.445(11) . ?
C4 C011 1.243(15) . ?
C4 C00I 1.351(11) . ?
C00A C00K 1.381(11) . ?
C00A C00D 1.433(11) . ?
C00B C00Q 1.376(12) . ?
C00B C00C 1.406(11) . ?
C00B C00G 1.456(11) . ?
C00D C00G 1.410(11) . ?
C00E C00U 1.325(12) . ?
C00E C00J 1.503(13) . ?
C00F C00S 1.347(12) . ?
C00G C00O 1.383(11) . ?
C00H C00M 1.501(13) . ?
C00I C00L 1.510(12) . ?
C00K C00S 1.401(12) . ?
C00L C00P 1.362(12) . ?
C00M C00R 1.397(13) . ?
C00N C00U 1.409(12) . ?
C00O C00P 1.408(12) . ?
C00Q C00R 1.377(12) . ?
C00T C011 1.303(14) . ?
C00T C00Z 1.508(15) . ?
C00V C014 1.454(17) . ?
C00V C00Z 1.474(16) . ?
C00W C00X 1.493(12) . ?
C00W C00Y 1.533(13) . ?
C00Y C013 1.486(15) . ?
C010 C014 1.40(2) . ?
C012 C015 1.348(18) . ?
C012 C013 1.578(18) . ?

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
C00I S001 C00T 91.4(5) . . ?
C010 S002 C00Z 91.7(8) . . ?
C00J N004 C00H 126.1(9) . . ?
C00J N004 C00X 117.2(9) . . ?
C00H N004 C00X 116.7(9) . . ?
C00N C2 C00C 118.1(8) . . ?
C00N C2 C00A 122.7(9) . . ?
C00C C2 C00A 119.1(8) . . ?
C00F C1 C00L 122.6(9) . . ?
C00F C1 C00D 118.5(8) . . ?
C00L C1 C00D 118.9(9) . . ?
C00M C3 C00E 121.1(9) . . ?
C00M C3 C00C 120.0(9) . . ?
C00E C3 C00C 118.9(9) . . ?
C011 C4 C00I 116.7(10) . . ?
C00K C00A C00D 118.1(8) . . ?
C00K C00A C2 121.7(8) . . ?
C00D C00A C2 120.2(8) . . ?
C00Q C00B C00C 117.4(8) . . ?
C00Q C00B C00G 123.4(9) . . ?
C00C C00B C00G 119.2(9) . . ?
C00B C00C C2 121.4(8) . . ?
C00B C00C C3 119.6(8) . . ?
C2 C00C C3 119.0(8) . . ?
C00G C00D C1 121.1(8) . . ?
C00G C00D C00A 119.6(8) . . ?
C1 C00D C00A 119.3(8) . . ?
C00U C00E C3 121.2(9) . . ?
C00U C00E C00J 119.8(10) . . ?
C3 C00E C00J 119.0(10) . . ?
C00S C00F C1 123.4(9) . . ?
C00O C00G C00D 117.5(8) . . ?
C00O C00G C00B 122.1(9) . . ?
C00D C00G C00B 120.4(8) . . ?
O005 C00H N004 122.0(10) . . ?
O005 C00H C00M 121.7(11) . . ?
N004 C00H C00M 116.3(11) . . ?
C4 C00I C00L 128.8(8) . . ?
C4 C00I S001 107.8(7) . . ?
C00L C00I S001 123.5(7) . . ?
O003 C00J N004 121.5(10) . . ?
O003 C00J C00E 121.5(11) . . ?
N004 C00J C00E 116.9(10) . . ?
C00A C00K C00S 121.9(9) . . ?
C00P C00L C1 119.8(9) . . ?
C00P C00L C00I 117.6(8) . . ?
C1 C00L C00I 122.5(9) . . ?
C3 C00M C00R 119.7(9) . . ?
C3 C00M C00H 120.5(10) . . ?
C00R C00M C00H 119.8(10) . . ?
C2 C00N C00U 122.4(9) . . ?
C00G C00O C00P 121.8(9) . . ?
C00L C00P C00O 120.8(9) . . ?
C00B C00Q C00R 124.1(9) . . ?
C00Q C00R C00M 119.2(10) . . ?
C00F C00S C00K 118.8(9) . . ?
C011 C00T C00Z 136.9(13) . . ?
C011 C00T S001 106.8(9) . . ?
C00Z C00T S001 116.3(10) . . ?
C00E C00U C00N 120.4(9) . . ?
C014 C00V C00Z 105.9(12) . . ?
C00X C00W C00Y 108.9(9) . . ?
N004 C00X C00W 112.7(8) . . ?
C013 C00Y C00W 113.4(11) . . ?
C00V C00Z C00T 128.6(10) . . ?
C00V C00Z S002 114.7(8) . . ?
C00T C00Z S002 116.7(10) . . ?
C014 C010 S002 114.6(11) . . ?
C4 C011 C00T 117.3(11) . . ?
C015 C012 C013 113.0(18) . . ?
C00Y C013 C012 111.4(13) . . ?
C010 C014 C00V 113.1(15) . . ?

_refine_diff_density_max         1.064
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_Nasima-1_a
_database_code_depnum_ccdc_archive 'CCDC 2325826'
loop_
_audit_author_name
_audit_author_address
'Mst Nasima khatun'
;Student
India
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H29 N O2 S2'
_chemical_formula_weight         607.75

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.766(6)
_cell_length_b                   11.916(8)
_cell_length_c                   15.464(11)
_cell_angle_alpha                101.43(2)
_cell_angle_beta                 92.94(2)
_cell_angle_gamma                111.20(2)
_cell_volume                     1462.8(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.221
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3905
_diffrn_reflns_av_unetI/netI     0.1594
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         23.373
_diffrn_reflns_theta_full        23.373
_diffrn_measured_fraction_theta_max 0.705
_diffrn_measured_fraction_theta_full 0.705
_diffrn_reflns_Laue_measured_fraction_max 0.705
_diffrn_reflns_Laue_measured_fraction_full 0.705
_diffrn_reflns_point_group_measured_fraction_max 0.444
_diffrn_reflns_point_group_measured_fraction_full 0.444
_reflns_number_total             3801
_reflns_number_gt                1478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.261
_reflns_Friedel_fraction_max     0.184
_reflns_Friedel_fraction_full    0.184

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+1.3402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 304 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3801
_refine_ls_number_parameters     811
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.3389
_refine_ls_R_factor_gt           0.1608
_refine_ls_wR_factor_ref         0.4551
_refine_ls_wR_factor_gt          0.3439
_refine_ls_goodness_of_fit_ref   1.798
_refine_ls_restrained_S_all      1.797
_refine_ls_shift/su_max          1.922
_refine_ls_shift/su_mean         0.298

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 1.072(3) 0.864(2) 0.1957(14) 0.150(8) Uani 1 1 d . . . . .
S002 S 1.338(3) 1.040(2) 0.0937(15) 0.154(10) Uani 1 1 d . . . . .
S003 S -0.081(2) 0.0268(18) 0.7843(13) 0.120(7) Uani 1 1 d . . . . .
S004 S -0.348(3) -0.148(2) 0.881(2) 0.176(12) Uani 1 1 d . . . . .
C36 C 0.672(7) 0.460(6) 0.559(4) 0.086(19) Uani 1 1 d . . . . .
N1 N 0.554(5) 0.554(4) 0.307(3) 0.059(12) Uani 1 1 d . . . . .
C33 C 0.851(15) 0.686(8) 0.551(14) 0.41(17) Uani 1 1 d . . . . .
C29 C -0.101(10) 0.396(9) 0.739(7) 0.15(4) Uani 1 1 d . . . . .
O009 O 0.604(9) 0.737(5) 0.401(5) 0.18(3) Uani 1 1 d . . . . .
C12 C 1.321(8) 0.897(5) 0.305(7) 0.12(3) Uani 1 1 d . . . . .
C28 C -0.181(11) 0.264(12) 0.718(8) 0.14(4) Uani 1 1 d . . . . .
C27 C -0.151(5) 0.206(5) 0.639(4) 0.051(14) Uani 1 1 d . . . . .
C31 C 0.064(6) 0.394(5) 0.598(3) 0.053(14) Uani 1 1 d . . . . .
C11 C 1.211(7) 0.830(5) 0.355(4) 0.08(2) Uani 1 1 d . . . . .
O00F O 0.487(5) 0.366(4) 0.213(3) 0.121(16) Uani 1 1 d . . . . .
C19 C 0.139(9) 0.191(6) 0.360(5) 0.10(2) Uani 1 1 d . . . . .
C26 C -0.005(6) 0.190(5) 0.505(4) 0.060(17) Uani 1 1 d . . . . .
C20 C 0.219(5) 0.382(4) 0.462(3) 0.033(11) Uani 1 1 d . . . . .
C24 C 0.373(11) 0.619(9) 0.501(12) 0.21(10) Uani 1 1 d . . . . .
C16 C 0.98(2) 0.845(17) 0.074(8) 0.39(10) Uani 1 1 d . . . . .
C15 C 1.584(6) 1.031(6) 0.221(6) 0.12(3) Uani 1 1 d . . . . .
C30 C 0.001(11) 0.452(9) 0.688(5) 0.14(3) Uani 1 1 d . . . . .
C13 C 1.282(7) 0.928(6) 0.226(4) 0.08(2) Uani 1 1 d . . . . .
C22 C 0.271(7) 0.575(5) 0.569(5) 0.10(3) Uani 1 1 d . . . . .
C8 C 0.97(2) 0.52(2) 0.40(2) 0.5(2) Uani 1 1 d . . . . .
C25 C 0.542(13) 0.641(10) 0.399(5) 0.14(4) Uani 1 1 d . . . . .
C18 C 0.336(9) 0.357(8) 0.331(5) 0.10(3) Uani 1 1 d . . . . .
C34 C 0.881(17) 0.757(15) 0.606(8) 0.24(9) Uani 1 1 d . . . . .
C23 C 0.418(15) 0.702(12) 0.517(7) 0.27(9) Uani 1 1 d . . . . .
C21 C 0.160(8) 0.463(9) 0.559(4) 0.12(3) Uani 1 1 d . . . . .
C00W C -0.095(10) 0.033(10) 0.482(8) 0.27(6) Uani 1 1 d . . . . .
C10 C 1.090(9) 0.842(7) 0.486(4) 0.11(3) Uani 1 1 d . . . . .
C14 C 1.629(11) 1.002(6) 0.290(5) 0.11(3) Uani 1 1 d . . . . .
C00Z C 0.631(8) 0.513(5) 0.648(5) 0.13(3) Uani 1 1 d . . . . .
C37 C 0.593(11) 0.338(7) 0.533(9) 0.25(9) Uani 1 1 d . . . . .
C9 C 0.935(13) 0.435(11) 0.298(8) 0.17(6) Uani 1 1 d . . . . .
O1 O 0.372(7) 0.159(6) 0.579(3) 0.17(2) Uani 1 1 d . . . . .
C3 C 0.478(14) 0.588(8) 0.101(6) 0.20(5) Uani 1 1 d . . . . .
C32 C 0.818(6) 0.454(6) 0.427(4) 0.07(2) Uani 1 1 d . . . . .
C35 C 0.744(12) 0.658(8) 0.648(5) 0.15(4) Uani 1 1 d . . . . .
C016 C 0.253(9) 0.233(10) 0.321(9) 0.21(7) Uani 1 1 d . . . . .
C7 C 0.509(9) 0.290(8) 0.857(4) 0.12(3) Uani 1 1 d . . . . .
C38 C 0.524(6) 0.505(9) 0.719(6) 0.20(5) Uani 1 1 d . . . . .
C39 C -0.574(12) -0.082(10) 0.662(6) 0.16(5) Uani 1 1 d . . . . .
C6 C 0.305(8) 0.295(10) 0.724(6) 0.16(4) Uani 1 1 d . . . . .
C01C C -0.492(11) -0.11(3) 0.644(7) 0.8(3) Uani 1 1 d . . . . .
C01D C 0.419(15) 0.226(8) 0.793(7) 0.24(6) Uani 1 1 d . . . . .
C01E C 1.217(9) 0.919(8) 0.441(4) 0.15(4) Uani 1 1 d . . . . .
C01F C 0.634(8) 0.719(7) 0.193(4) 0.12(3) Uani 1 1 d . . . . .
C01G C -0.313(9) -0.010(6) 0.723(9) 0.23(8) Uani 1 1 d . . . . .
C01H C -0.024(6) 0.249(7) 0.578(6) 0.10(2) Uani 1 1 d . . . . .
C01I C 0.469(7) 0.427(10) 0.284(6) 0.23(6) Uani 1 1 d . . . . .
C01J C -0.399(6) -0.093(5) 0.792(4) 0.08(2) Uani 1 1 d . . . . .
C2 C 0.66(2) 0.633(10) 0.235(15) 0.38(16) Uani 1 1 d . . . . .
C01L C 1.52(3) 1.13(3) 0.233(11) 0.5(2) Uani 1 1 d . . . . .
C01N C 1.09(7) 0.53(4) 0.52(4) 1.3(4) Uani 1 1 d . . . . .
C01O C 1.135(6) 0.615(7) 0.276(5) 0.12(3) Uani 1 1 d . . . . .
C01P C -0.161(10) -0.053(11) 0.950(6) 0.33(10) Uani 1 1 d . . . . .
C01Q C -0.06(3) 0.30(3) 0.618(11) 0.86(17) Uani 1 1 d . . . . .
C01R C 1.509(7) 0.926(5) 0.345(4) 0.10(2) Uani 1 1 d . . . . .
C01S C 0.757(14) 0.302(8) 0.414(10) 0.39(10) Uani 1 1 d . . . . .
C01T C 0.789(6) 0.514(9) 0.505(7) 0.14(4) Uani 1 1 d . . . . .
C01U C -0.558(14) -0.130(7) 0.772(5) 0.21(5) Uani 1 1 d . . . . .
C01V C 0.477(12) 0.289(6) 0.575(5) 0.13(3) Uani 1 1 d . . . . .
C01W C 1.176(7) 0.885(7) -0.056(4) 0.09(2) Uani 1 1 d . . . . .
C01X C -0.095(12) 0.046(7) 0.907(5) 0.17(3) Uani 1 1 d . . . . .
C01Y C 0.99(4) 0.68(2) -0.217(16) 1.13(19) Uani 1 1 d . . . . .
C01Z C 0.432(7) 0.683(6) 0.069(5) 0.12(3) Uani 1 1 d . . . . .
N2 N 0.409(13) 0.319(8) 0.672(9) 0.31(7) Uani 1 1 d . . . . .
C021 C -0.274(19) 0.044(9) 0.634(7) 0.29(10) Uani 1 1 d . . . . .
C022 C 0.069(6) 0.178(5) 0.957(6) 0.11(3) Uani 1 1 d . . . . .
C023 C -0.10(4) 0.021(7) 1.053(9) 0.7(3) Uani 1 1 d . . . . .
C024 C 0.355(8) 0.472(10) 0.427(3) 0.14(4) Uani 1 1 d . . . . .
C025 C 0.925(16) 0.681(13) 0.515(5) 0.24(9) Uani 1 1 d . . . . .
C026 C 1.139(14) 0.891(10) 0.048(8) 0.28(9) Uani 1 1 d . . . . .
C027 C 0.31(3) 0.571(16) -0.104(12) 0.7(2) Uani 1 1 d . . . . .
C028 C -0.207(7) 0.010(6) 0.546(6) 0.12(4) Uani 1 1 d . . . . .
C029 C 0.01(2) 0.112(7) 1.059(12) 0.48(15) Uani 1 1 d . . . . .
C02A C 0.12(3) 0.189(14) 1.062(6) 0.44(16) Uani 1 1 d . . . . .
C02B C 0.611(12) 0.280(6) 0.446(6) 0.14(4) Uani 1 1 d . . . . .
C02E C 1.020(14) 0.479(9) 0.263(6) 0.20(6) Uani 1 1 d . . . . .
C5 C 0.769(16) 0.329(12) 1.031(12) 0.39(12) Uani 1 1 d . . . . .
O02G O 0.423(18) 0.553(9) 0.775(7) 0.37(7) Uani 1 1 d . . . . .
C02H C 0.300(15) 0.575(13) -0.025(5) 0.27(7) Uani 1 1 d . . . . .
C02M C 1.052(12) 0.662(10) 0.376(5) 0.20(5) Uani 1 1 d . . . . .
C1 C 0.095(9) 0.244(8) 0.456(8) 0.16(6) Uani 1 1 d . . . . .
C4 C 0.607(16) 0.241(6) 0.913(7) 0.27(7) Uani 1 1 d . . . . .
C40 C 0.69(4) 0.36(2) 0.976(18) 0.4(2) Uani 1 1 d . . . . .
C41 C 0.909(9) 0.717(5) -0.067(4) 0.10(2) Uani 1 1 d . . . . .
C42 C 1.034(11) 0.790(9) -0.117(7) 0.17(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C13 1.72(6) . ?
S001 C16 1.95(12) . ?
S001 C026 2.43(16) . ?
S002 C01L 2.4(2) . ?
S002 C026 1.96(12) . ?
S003 C01X 1.89(9) . ?
S003 C01G 2.05(12) . ?
S004 C01J 1.76(6) . ?
S004 C01P 1.76(9) . ?
C36 C00Z 1.52(9) . ?
C36 C01T 1.41(8) . ?
C36 C37 1.33(8) . ?
N1 C01I 1.38(10) . ?
N1 C2 1.67(13) . ?
N1 C25 1.63(8) . ?
C33 C34 1.01(18) . ?
C33 C025 0.89(14) . ?
C33 C01T 1.90(14) . ?
C29 C28 1.43(13) . ?
C29 C30 1.31(10) . ?
O009 C25 1.07(11) . ?
C12 C13 1.41(10) . ?
C12 C11 1.38(10) . ?
C12 C01R 1.62(9) . ?
C28 C27 1.36(11) . ?
C27 C01H 1.51(8) . ?
C27 C01Q 1.2(3) . ?
C31 C21 1.22(8) . ?
C31 C30 1.65(9) . ?
C31 C01H 1.57(9) . ?
C11 C01E 1.51(8) . ?
C11 C02M 2.09(13) . ?
O00F C01I 1.24(7) . ?
C19 C016 1.20(12) . ?
C19 C1 1.61(13) . ?
C26 C1 1.27(13) . ?
C26 C01H 1.27(9) . ?
C26 C00W 1.70(12) . ?
C20 C024 1.50(9) . ?
C20 C1 1.59(11) . ?
C20 C21 1.82(8) . ?
C24 C024 1.85(17) . ?
C24 C23 0.89(13) . ?
C24 C25 2.21(19) . ?
C16 C026 1.4(2) . ?
C16 C41 2.31(16) . ?
C15 C14 1.27(9) . ?
C15 C01L 1.5(2) . ?
C13 C01L 2.5(3) . ?
C22 C21 1.31(9) . ?
C22 C23 1.95(17) . ?
C8 C02M 1.7(2) . ?
C8 C01N 2.0(7) . ?
C18 C01I 1.48(11) . ?
C18 C016 1.36(10) . ?
C18 C024 1.76(11) . ?
C34 C35 1.62(18) . ?
C34 C025 1.65(12) . ?
C00W C028 1.42(13) . ?
C10 C01E 1.47(10) . ?
C10 C025 2.09(18) . ?
C14 C01R 1.54(9) . ?
C00Z C38 1.48(11) . ?
C00Z C35 1.66(11) . ?
C37 C01V 1.26(11) . ?
C37 C02B 1.42(12) . ?
C9 C02E 0.99(17) . ?
C9 C01N 3.4(7) . ?
O1 C01V 1.51(9) . ?
C3 C01Z 1.49(11) . ?
C3 C01F 1.93(10) . ?
C32 C01N 2.5(7) . ?
C32 C01T 1.36(11) . ?
C32 C01S 1.65(12) . ?
C7 C01D 1.17(10) . ?
C7 C4 1.53(11) . ?
C38 N2 2.02(11) . ?
C38 O02G 1.45(13) . ?
C39 C01C 0.91(14) . ?
C39 C01U 1.91(14) . ?
C6 N2 1.24(17) . ?
C6 C01D 1.92(12) . ?
C01C C021 2.1(3) . ?
C01F C2 1.4(2) . ?
C01G C021 1.63(17) . ?
C01G C01J 1.63(13) . ?
C01J C01U 1.30(10) . ?
C01O C02E 1.54(13) . ?
C01O C02M 1.81(11) . ?
C01P C01X 1.42(13) . ?
C01P C023 1.62(17) . ?
C01Q C028 3.2(4) . ?
C01Q C021 3.0(4) . ?
C01S C02B 1.35(12) . ?
C01V N2 1.66(16) . ?
C01W C42 1.47(10) . ?
C01W C026 1.66(15) . ?
C01X C022 1.70(9) . ?
C01Y C42 1.8(3) . ?
C01Z C02H 1.77(12) . ?
C022 C02A 1.62(12) . ?
C023 C029 1.12(18) . ?
C027 C02H 1.2(2) . ?
C029 C02A 1.05(19) . ?
C5 C40 1.2(3) . ?
C5 C4 2.09(15) . ?
C41 C42 1.49(9) . ?

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
C13 S001 C16 120(6) . . ?
C13 S001 C026 84(3) . . ?
C16 S001 C026 36(5) . . ?
C01L S002 C026 135(7) . . ?
C01X S003 C01G 107(4) . . ?
C01J S004 C01P 116(5) . . ?
C00Z C36 C01T 132(7) . . ?
C00Z C36 C37 112(7) . . ?
C01T C36 C37 115(8) . . ?
C01I N1 C2 123(7) . . ?
C01I N1 C25 122(7) . . ?
C2 N1 C25 114(7) . . ?
C34 C33 C025 120(10) . . ?
C34 C33 C01T 148(10) . . ?
C025 C33 C01T 76(10) . . ?
C28 C29 C30 121(10) . . ?
C13 C12 C11 127(6) . . ?
C13 C12 C01R 122(7) . . ?
C11 C12 C01R 111(7) . . ?
C27 C28 C29 114(8) . . ?
C01H C27 C28 133(7) . . ?
C01H C27 C01Q 37(8) . . ?
C28 C27 C01Q 98(10) . . ?
C21 C31 C30 120(7) . . ?
C21 C31 C01H 133(6) . . ?
C30 C31 C01H 107(6) . . ?
C12 C11 C01E 107(6) . . ?
C12 C11 C02M 151(5) . . ?
C01E C11 C02M 102(5) . . ?
C016 C19 C1 131(8) . . ?
C1 C26 C01H 122(6) . . ?
C1 C26 C00W 121(7) . . ?
C01H C26 C00W 117(6) . . ?
C024 C20 C1 149(6) . . ?
C024 C20 C21 110(5) . . ?
C1 C20 C21 101(5) . . ?
C024 C24 C23 149(10) . . ?
C024 C24 C25 66(9) . . ?
C23 C24 C25 83(10) . . ?
C026 C16 C41 84(7) . . ?
C026 C16 S001 91(10) . . ?
C41 C16 S001 144(6) . . ?
C14 C15 C01L 118(9) . . ?
C31 C30 C29 130(9) . . ?
C12 C13 C01L 103(5) . . ?
C12 C13 S001 109(5) . . ?
C01L C13 S001 138(4) . . ?
C21 C22 C23 149(7) . . ?
C02M C8 C01N 108(10) . . ?
O009 C25 N1 112(10) . . ?
O009 C25 C24 109(7) . . ?
N1 C25 C24 135(9) . . ?
C01I C18 C016 131(8) . . ?
C01I C18 C024 101(6) . . ?
C016 C18 C024 125(7) . . ?
C33 C34 C35 84(10) . . ?
C33 C34 C025 28(8) . . ?
C35 C34 C025 108(10) . . ?
C24 C23 C22 45(10) . . ?
C31 C21 C22 144(7) . . ?
C31 C21 C20 113(7) . . ?
C22 C21 C20 100(5) . . ?
C028 C00W C26 104(9) . . ?
C01E C10 C025 158(5) . . ?
C15 C14 C01R 124(8) . . ?
C36 C00Z C38 152(6) . . ?
C36 C00Z C35 94(7) . . ?
C38 C00Z C35 112(7) . . ?
C01V C37 C36 116(8) . . ?
C01V C37 C02B 123(8) . . ?
C36 C37 C02B 117(9) . . ?
C02E C9 C01N 109(10) . . ?
C01Z C3 C01F 89(6) . . ?
C01N C32 C01T 77(8) . . ?
C01N C32 C01S 103(9) . . ?
C01T C32 C01S 115(7) . . ?
C00Z C35 C34 150(9) . . ?
C19 C016 C18 123(8) . . ?
C01D C7 C4 121(8) . . ?
C00Z C38 N2 91(8) . . ?
C00Z C38 O02G 151(8) . . ?
N2 C38 O02G 111(7) . . ?
C01C C39 C01U 92(10) . . ?
N2 C6 C01D 95(8) . . ?
C39 C01C C021 113(10) . . ?
C7 C01D C6 119(7) . . ?
C10 C01E C11 104(6) . . ?
C2 C01F C3 90(10) . . ?
C021 C01G C01J 163(9) . . ?
C021 C01G S003 103(5) . . ?
C01J C01G S003 91(8) . . ?
C27 C01H C26 129(7) . . ?
C27 C01H C31 113(6) . . ?
C26 C01H C31 115(6) . . ?
O00F C01I N1 119(9) . . ?
O00F C01I C18 115(8) . . ?
N1 C01I C18 125(7) . . ?
C01G C01J C01U 108(8) . . ?
C01G C01J S004 141(5) . . ?
C01U C01J S004 112(6) . . ?
N1 C2 C01F 135(10) . . ?
C13 C01L C15 72(10) . . ?
C13 C01L S002 64(8) . . ?
C15 C01L S002 92(10) . . ?
C32 C01N C8 34(10) . . ?
C32 C01N C9 42(10) . . ?
C8 C01N C9 21(9) . . ?
C02E C01O C02M 92(7) . . ?
C01X C01P C023 100(7) . . ?
C01X C01P S004 103(9) . . ?
C023 C01P S004 139(10) . . ?
C028 C01Q C27 41(10) . . ?
C028 C01Q C021 29(5) . . ?
C27 C01Q C021 12(8) . . ?
C14 C01R C12 110(6) . . ?
C02B C01S C32 99(6) . . ?
C36 C01T C33 103(7) . . ?
C36 C01T C32 126(9) . . ?
C33 C01T C32 129(7) . . ?
C01J C01U C39 102(8) . . ?
C37 C01V O1 136(8) . . ?
C37 C01V N2 140(8) . . ?
O1 C01V N2 81(7) . . ?
C42 C01W C026 110(6) . . ?
C01P C01X C022 122(7) . . ?
C01P C01X S003 125(6) . . ?
C022 C01X S003 105(6) . . ?
C02H C01Z C3 94(6) . . ?
C01V N2 C6 152(9) . . ?
C01V N2 C38 105(9) . . ?
C6 N2 C38 100(8) . . ?
C01Q C021 C01G 129(5) . . ?
C01Q C021 C01C 158(8) . . ?
C01G C021 C01C 55(8) . . ?
C02A C022 C01X 113(8) . . ?
C029 C023 C01P 112(10) . . ?
C24 C024 C20 100(5) . . ?
C24 C024 C18 162(7) . . ?
C20 C024 C18 91(6) . . ?
C33 C025 C10 120(10) . . ?
C33 C025 C34 32(10) . . ?
C10 C025 C34 94(9) . . ?
C16 C026 S002 135(10) . . ?
C16 C026 C01W 124(7) . . ?
S002 C026 C01W 92(9) . . ?
C16 C026 S001 53(8) . . ?
S002 C026 S001 94(3) . . ?
C01W C026 S001 171(7) . . ?
C01Q C028 C00W 85(7) . . ?
C02A C029 C023 171(10) . . ?
C029 C02A C022 89(10) . . ?
C01S C02B C37 124(8) . . ?
C9 C02E C01O 132(10) . . ?
C40 C5 C4 42(10) . . ?
C027 C02H C01Z 130(10) . . ?
C8 C02M C11 166(9) . . ?
C8 C02M C01O 100(10) . . ?
C11 C02M C01O 77(6) . . ?
C26 C1 C20 135(7) . . ?
C26 C1 C19 131(8) . . ?
C20 C1 C19 94(8) . . ?
C7 C4 C5 130(7) . . ?
C42 C41 C16 102(7) . . ?
C01W C42 C41 111(7) . . ?
C01W C42 C01Y 139(10) . . ?
C41 C42 C01Y 99(9) . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.108

