# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_D_29_D_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2287207'
loop_
_audit_author_name
_audit_author_address
'Subhamoy Biswas'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2023-08-07 deposited with the CCDC.	2023-12-14 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            'C29 H29 N3 O3 S'
_chemical_formula_weight         499.61

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.290(2)
_cell_length_b                   11.2327(11)
_cell_length_c                   22.560(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.847(3)
_cell_angle_gamma                90
_cell_volume                     5345.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.50

_exptl_crystal_description       P2(1)/n'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.156
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123310
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         24.865
_diffrn_reflns_theta_full        24.865
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9209
_reflns_number_gt                5599
_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)+(0.0926P)²+5.4443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9209
_refine_ls_number_parameters     662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2074
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_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
S001 S 0.78656(5) 0.23160(10) 0.63021(5) 0.0512(3) Uani 1 1 d . . . . .
S002 S 0.63131(5) 0.02475(9) 0.28101(5) 0.0488(3) Uani 1 1 d . . . . .
O003 O 0.80849(14) 0.1277(3) 0.66826(13) 0.0661(8) Uani 1 1 d . . . . .
O004 O 0.59983(14) 0.0777(3) 0.32019(13) 0.0655(8) Uani 1 1 d . . . . .
O005 O 0.67135(13) -0.0771(2) 0.30261(13) 0.0619(8) Uani 1 1 d . . . . .
O006 O 0.82620(13) 0.2888(3) 0.60045(13) 0.0643(8) Uani 1 1 d . . . . .
O007 O 0.63494(15) 0.3612(3) 0.00922(13) 0.0677(8) Uani 1 1 d . . . . .
N8 N 0.69735(17) 0.3769(3) 0.10985(16) 0.0473(9) Uani 1 1 d . . . . .
N009 N 0.67600(14) 0.1255(3) 0.26557(14) 0.0443(8) Uani 1 1 d . . . . .
N00A N 0.76993(15) 0.3286(3) 0.67584(14) 0.0483(8) Uani 1 1 d . . . . .
N00B N 0.61429(14) 0.5817(3) 0.70270(15) 0.0543(9) Uani 1 1 d . . . . .
H13L H 0.638698 0.595072 0.740291 0.065 Uiso 1 1 calc R U . . .
C00C C 0.67925(17) 0.2708(3) 0.19316(17) 0.0412(9) Uani 1 1 d . . . . .
C00D C 0.65565(17) 0.3348(3) 0.14040(17) 0.0407(9) Uani 1 1 d . . . . .
C00E C 0.66251(18) 0.3383(3) 0.29156(18) 0.0464(10) Uani 1 1 d . . . . .
C00F C 0.64708(17) 0.2425(3) 0.24109(17) 0.0429(9) Uani 1 1 d . . . . .
H00F H 0.601156 0.234788 0.221110 0.051 Uiso 1 1 calc R U . . .
C00G C 0.58767(17) 0.3683(3) 0.11450(17) 0.0443(9) Uani 1 1 d . . . . .
C00H C 0.6848(2) 0.3923(4) 0.0475(2) 0.0520(10) Uani 1 1 d . . . . .
C00I C 0.69638(18) 0.4714(4) 0.68220(18) 0.0482(10) Uani 1 1 d . . . . .
C00J C 0.57261(17) -0.0136(3) 0.21008(18) 0.0450(9) Uani 1 1 d . . . . .
C00K C 0.74288(17) 0.2108(3) 0.21610(19) 0.0495(10) Uani 1 1 d . . . . .
H00A H 0.772514 0.255418 0.249781 0.059 Uiso 1 1 calc R U . . .
H14L H 0.760665 0.199886 0.182496 0.059 Uiso 1 1 calc R U . . .
C00L C 0.74286(17) 0.4447(3) 0.64760(18) 0.0460(10) Uani 1 1 d . . . . .
H00L H 0.720479 0.435410 0.602673 0.055 Uiso 1 1 calc R U . . .
O00M O 0.51302(16) 0.5754(5) 0.64213(18) 0.1201(16) Uani 1 1 d . . . . .
C00N C 0.51262(18) 0.0330(4) 0.1964(2) 0.0536(11) Uani 1 1 d . . . . .
H00N H 0.502673 0.081561 0.225289 0.064 Uiso 1 1 calc R U . . .
C00O C 0.56731(18) 0.4858(4) 0.10158(18) 0.0507(10) Uani 1 1 d . . . . .
C00P C 0.79283(19) 0.5414(4) 0.65881(19) 0.0491(10) Uani 1 1 d . . . . .
C00Q C 0.64409(18) 0.5382(4) 0.66008(18) 0.0489(10) Uani 1 1 d . . . . .
C00R C 0.71549(19) 0.1935(3) 0.57121(18) 0.0487(10) Uani 1 1 d . . . . .
C00S C 0.61670(18) 0.5733(4) 0.59377(19) 0.0540(11) Uani 1 1 d . . . . .
C00T C 0.72606(19) 0.0929(4) 0.2390(2) 0.0567(11) Uani 1 1 d . . . . .
H00C H 0.710432 0.036830 0.204785 0.068 Uiso 1 1 calc R U . . .
H00D H 0.762355 0.058474 0.270692 0.068 Uiso 1 1 calc R U . . .
C00U C 0.6012(2) 0.1404(4) 0.4807(2) 0.0595(12) Uani 1 1 d . . . . .
C00V C 0.7181(2) 0.4063(4) 0.74302(19) 0.0554(11) Uani 1 1 d . . . . .
H00E H 0.683587 0.393785 0.759750 0.066 Uiso 1 1 calc R U . . .
H00G H 0.752309 0.448028 0.773746 0.066 Uiso 1 1 calc R U . . .
C00W C 0.6258(2) 0.4385(4) 0.2824(2) 0.0577(11) Uani 1 1 d . . . . .
H00W H 0.590512 0.445367 0.246647 0.069 Uiso 1 1 calc R U . . .
C00X C 0.6993(2) 0.2449(4) 0.51247(18) 0.0560(11) Uani 1 1 d . . . . .
H00X H 0.726867 0.298441 0.503190 0.067 Uiso 1 1 calc R U . . .
C00Y C 0.6066(2) 0.6906(4) 0.57365(19) 0.0604(12) Uani 1 1 d . . . . .
C00Z C 0.5873(2) -0.0853(4) 0.1669(2) 0.0579(11) Uani 1 1 d . . . . .
H00Z H 0.627635 -0.118012 0.176104 0.070 Uiso 1 1 calc R U . . .
C010 C 0.7153(2) 0.3306(4) 0.34461(19) 0.0589(11) Uani 1 1 d . . . . .
H010 H 0.740601 0.262763 0.351805 0.071 Uiso 1 1 calc R U . . .
C011 C 0.84245(19) 0.5506(4) 0.71413(19) 0.0539(11) Uani 1 1 d . . . . .
H011 H 0.846847 0.492719 0.744721 0.065 Uiso 1 1 calc R U . . .
C012 C 0.54135(19) 0.2798(4) 0.10274(19) 0.0562(11) Uani 1 1 d . . . . .
H012 H 0.553528 0.200503 0.109636 0.067 Uiso 1 1 calc R U . . .
C013 C 0.4674(2) 0.0079(4) 0.1400(2) 0.0619(12) Uani 1 1 d . . . . .
H013 H 0.426603 0.037742 0.131624 0.074 Uiso 1 1 calc R U . . .
C014 C 0.6429(2) 0.2170(4) 0.4679(2) 0.0625(12) Uani 1 1 d . . . . .
H014 H 0.632779 0.250958 0.428320 0.075 Uiso 1 1 calc R U . . .
C015 C 0.5414(2) -0.1080(4) 0.1100(2) 0.0665(13) Uani 1 1 d . . . . .
H015 H 0.551222 -0.156072 0.080831 0.080 Uiso 1 1 calc R U . . .
C016 C 0.4780(2) 0.3082(5) 0.0811(2) 0.0686(13) Uani 1 1 d . . . . .
H016 H 0.447851 0.248107 0.074716 0.082 Uiso 1 1 calc R U . . .
C017 C 0.6738(2) 0.1149(4) 0.5847(2) 0.0648(12) Uani 1 1 d . . . . .
H017 H 0.684100 0.079774 0.624043 0.078 Uiso 1 1 calc R U . . .
C018 C 0.5032(2) 0.5125(4) 0.0786(2) 0.0638(12) Uani 1 1 d . . . . .
H018 H 0.490260 0.591105 0.069677 0.077 Uiso 1 1 calc R U . . .
N019 N 0.6333(2) 0.8669(4) 0.6515(2) 0.0908(14) Uani 1 1 d . . . . .
C01A C 0.4813(2) -0.0607(4) 0.0955(2) 0.0610(12) Uani 1 1 d . . . . .
C01B C 0.7406(2) 0.2900(4) 0.7235(2) 0.0599(11) Uani 1 1 d . . . . .
H01A H 0.771429 0.251260 0.758758 0.072 Uiso 1 1 calc R U . . .
H01B H 0.705407 0.236072 0.705428 0.072 Uiso 1 1 calc R U . . .
C01C C 0.6408(3) 0.5310(4) 0.3265(2) 0.0668(13) Uani 1 1 d . . . . .
C01D C 0.5521(2) 0.6045(5) 0.6910(2) 0.0679(13) Uani 1 1 d . . . . .
C01E C 0.8864(2) 0.6436(4) 0.7260(2) 0.0649(12) Uani 1 1 d . . . . .
C01F C 0.6117(2) 0.5813(4) 0.1116(2) 0.0670(13) Uani 1 1 d . . . . .
C01G C 0.6934(3) 0.5237(5) 0.3792(2) 0.0729(15) Uani 1 1 d . . . . .
C01H C 0.5992(2) 0.4850(5) 0.5483(2) 0.0691(13) Uani 1 1 d . . . . .
H01H H 0.605926 0.405622 0.560414 0.083 Uiso 1 1 calc R U . . .
C01I C 0.6223(2) 0.7879(5) 0.6180(2) 0.0682(13) Uani 1 1 d . . . . .
C01J C 0.7876(2) 0.6281(4) 0.6143(2) 0.0694(13) Uani 1 1 d . . . . .
H01J H 0.754298 0.625856 0.576689 0.083 Uiso 1 1 calc R U . . .
N01K N 0.6458(2) 0.6595(4) 0.1185(3) 0.1069(17) Uani 1 1 d . . . . .
C01L C 0.4587(2) 0.4240(5) 0.0689(2) 0.0729(14) Uani 1 1 d . . . . .
H01L H 0.415728 0.442397 0.054081 0.087 Uiso 1 1 calc R U . . .
C01M C 0.5786(2) 0.7188(5) 0.5100(2) 0.0804(15) Uani 1 1 d . . . . .
H01M H 0.571736 0.797704 0.497092 0.097 Uiso 1 1 calc R U . . .
C01N C 0.7307(2) 0.4252(5) 0.3876(2) 0.0730(14) Uani 1 1 d . . . . .
H01N H 0.767095 0.420365 0.422378 0.088 Uiso 1 1 calc R U . . .
C01O C 0.6178(2) 0.0896(5) 0.5398(2) 0.0728(14) Uani 1 1 d . . . . .
H01O H 0.589826 0.036985 0.549070 0.087 Uiso 1 1 calc R U . . .
C01P C 0.8808(3) 0.7283(5) 0.6809(3) 0.0774(15) Uani 1 1 d . . . . .
C01Q C 0.7363(2) 0.4531(5) 0.0293(2) 0.0849(16) Uani 1 1 d . . . . .
H01C H 0.750129 0.401892 0.002229 0.127 Uiso 1 1 calc R U . . .
H01D H 0.771316 0.470283 0.066235 0.127 Uiso 1 1 calc R U . . .
H01E H 0.720212 0.525994 0.007782 0.127 Uiso 1 1 calc R U . . .
C01R C 0.5723(2) 0.5118(6) 0.4857(2) 0.0839(16) Uani 1 1 d . . . . .
H01R H 0.561491 0.451156 0.456047 0.101 Uiso 1 1 calc R U . . .
C01S C 0.8319(3) 0.7182(5) 0.6256(3) 0.0884(17) Uani 1 1 d . . . . .
H01S H 0.828503 0.774463 0.594410 0.106 Uiso 1 1 calc R U . . .
C01T C 0.5616(3) 0.6281(7) 0.4673(2) 0.0895(18) Uani 1 1 d . . . . .
H01T H 0.542375 0.645758 0.425132 0.107 Uiso 1 1 calc R U . . .
C01U C 0.5386(2) 0.1092(6) 0.4311(2) 0.0966(19) Uani 1 1 d . . . . .
H01G H 0.546286 0.057882 0.400324 0.145 Uiso 1 1 calc R U . . .
H01K H 0.518226 0.180806 0.411224 0.145 Uiso 1 1 calc R U . . .
H01P H 0.511631 0.069325 0.450469 0.145 Uiso 1 1 calc R U . . .
C01V C 0.5355(2) 0.6706(5) 0.7404(2) 0.0895(17) Uani 1 1 d . . . . .
H01Q H 0.493921 0.704282 0.723048 0.134 Uiso 1 1 calc R U . . .
H01U H 0.565763 0.733179 0.756412 0.134 Uiso 1 1 calc R U . . .
H01V H 0.536098 0.617151 0.773810 0.134 Uiso 1 1 calc R U . . .
C01W C 0.9381(3) 0.6485(6) 0.7879(3) 0.107(2) Uani 1 1 d . . . . .
H01W H 0.936426 0.578461 0.811666 0.160 Uiso 1 1 calc R U . . .
H11L H 0.932645 0.717844 0.810481 0.160 Uiso 1 1 calc R U . . .
H7L H 0.978459 0.652381 0.781159 0.160 Uiso 1 1 calc R U . . .
C01X C 0.4316(3) -0.0866(5) 0.0329(2) 0.0977(18) Uani 1 1 d . . . . .
H10L H 0.424822 -0.170940 0.028301 0.147 Uiso 1 1 calc R U . . .
H6L H 0.445968 -0.057391 -0.000184 0.147 Uiso 1 1 calc R U . . .
H3L H 0.392661 -0.047840 0.030984 0.147 Uiso 1 1 calc R U . . .
C01Y C 0.7097(3) 0.6241(6) 0.4272(3) 0.119(2) Uani 1 1 d . . . . .
H9L H 0.686063 0.694019 0.409253 0.178 Uiso 1 1 calc R U . . .
H5L H 0.754240 0.640972 0.439200 0.178 Uiso 1 1 calc R U . . .
H2L H 0.699031 0.600388 0.463476 0.178 Uiso 1 1 calc R U . . .
C01Z C 0.9283(3) 0.8299(6) 0.6898(4) 0.128(3) Uani 1 1 d . . . . .
H8L H 0.969304 0.797937 0.693450 0.192 Uiso 1 1 calc R U . . .
H4L H 0.930700 0.873096 0.727230 0.192 Uiso 1 1 calc R U . . .
H1L H 0.914875 0.882443 0.654442 0.192 Uiso 1 1 calc R U . . .
C020 C 0.6022(4) 0.6367(8) 0.3136(4) 0.165(3) Uani 1 1 d . . . . .
H02A H 0.571287 0.632071 0.334834 0.248 Uiso 1 1 calc R U . . .
H02B H 0.581118 0.643174 0.269315 0.248 Uiso 1 1 calc R U . . .
H02C H 0.628617 0.705240 0.328078 0.248 Uiso 1 1 calc R U . . .
H121 H 0.7314(19) 0.391(3) 0.1317(18) 0.045(13) Uiso 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 O006 1.424(3) . ?
S001 O003 1.438(3) . ?
S001 N00A 1.622(3) . ?
S001 C00R 1.761(4) . ?
S002 O004 1.424(3) . ?
S002 O005 1.436(3) . ?
S002 N009 1.618(3) . ?
S002 C00J 1.762(4) . ?
O007 C00H 1.218(5) . ?
N8 C00H 1.353(5) . ?
N8 C00D 1.406(5) . ?
N009 C00T 1.473(5) . ?
N009 C00F 1.488(5) . ?
N00A C00L 1.491(5) . ?
N00A C01B 1.492(5) . ?
N00B C01D 1.348(5) . ?
N00B C00Q 1.420(5) . ?
C00C C00D 1.344(5) . ?
C00C C00K 1.503(5) . ?
C00C C00F 1.512(5) . ?
C00D C00G 1.486(5) . ?
C00E C00W 1.369(6) . ?
C00E C010 1.384(5) . ?
C00E C00F 1.523(5) . ?
C00G C012 1.395(5) . ?
C00G C00O 1.396(5) . ?
C00H C01Q 1.502(6) . ?
C00I C00Q 1.340(5) . ?
C00I C00V 1.491(5) . ?
C00I C00L 1.515(5) . ?
C00J C00N 1.375(5) . ?
C00J C00Z 1.382(5) . ?
C00K C00T 1.512(5) . ?
C00L C00P 1.517(5) . ?
O00M C01D 1.209(5) . ?
C00N C013 1.374(6) . ?
C00O C018 1.387(6) . ?
C00O C01F 1.427(6) . ?
C00P C01J 1.377(6) . ?
C00P C011 1.378(5) . ?
C00Q C00S 1.475(6) . ?
C00R C00X 1.382(5) . ?
C00R C017 1.384(6) . ?
C00S C00Y 1.389(6) . ?
C00S C01H 1.389(6) . ?
C00U C014 1.363(6) . ?
C00U C01O 1.388(6) . ?
C00U C01U 1.521(6) . ?
C00V C01B 1.515(6) . ?
C00W C01C 1.402(6) . ?
C00X C014 1.369(6) . ?
C00Y C01M 1.404(6) . ?
C00Y C01I 1.445(7) . ?
C00Z C015 1.384(6) . ?
C010 C01N 1.404(6) . ?
C011 C01E 1.397(6) . ?
C012 C016 1.375(6) . ?
C013 C01A 1.376(6) . ?
C015 C01A 1.379(6) . ?
C016 C01L 1.369(7) . ?
C017 C01O 1.360(6) . ?
C018 C01L 1.372(6) . ?
N019 C01I 1.141(6) . ?
C01A C01X 1.514(6) . ?
C01C C01G 1.377(7) . ?
C01C C020 1.438(9) . ?
C01D C01V 1.483(6) . ?
C01E C01P 1.370(7) . ?
C01E C01W 1.497(7) . ?
C01F N01K 1.138(6) . ?
C01G C01N 1.360(7) . ?
C01G C01Y 1.524(7) . ?
C01H C01R 1.378(7) . ?
C01J C01S 1.380(7) . ?
C01M C01T 1.369(7) . ?
C01P C01S 1.370(8) . ?
C01P C01Z 1.525(7) . ?
C01R C01T 1.367(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
O006 S001 O003 120.31(19) . . ?
O006 S001 N00A 107.46(18) . . ?
O003 S001 N00A 105.66(17) . . ?
O006 S001 C00R 107.27(18) . . ?
O003 S001 C00R 107.64(19) . . ?
N00A S001 C00R 107.99(18) . . ?
O004 S002 O005 119.95(18) . . ?
O004 S002 N009 107.59(17) . . ?
O005 S002 N009 105.78(16) . . ?
O004 S002 C00J 107.18(18) . . ?
O005 S002 C00J 108.12(18) . . ?
N009 S002 C00J 107.68(17) . . ?
C00H N8 C00D 127.2(4) . . ?
C00T N009 C00F 111.3(3) . . ?
C00T N009 S002 120.9(3) . . ?
C00F N009 S002 118.3(2) . . ?
C00L N00A C01B 110.6(3) . . ?
C00L N00A S001 117.4(2) . . ?
C01B N00A S001 120.3(3) . . ?
C01D N00B C00Q 127.5(3) . . ?
C00D C00C C00K 126.9(3) . . ?
C00D C00C C00F 127.3(3) . . ?
C00K C00C C00F 105.8(3) . . ?
C00C C00D N8 118.9(3) . . ?
C00C C00D C00G 122.8(3) . . ?
N8 C00D C00G 118.3(3) . . ?
C00W C00E C010 118.8(4) . . ?
C00W C00E C00F 119.3(4) . . ?
C010 C00E C00F 121.7(4) . . ?
N009 C00F C00C 101.7(3) . . ?
N009 C00F C00E 112.3(3) . . ?
C00C C00F C00E 110.0(3) . . ?
C012 C00G C00O 117.6(4) . . ?
C012 C00G C00D 119.5(3) . . ?
C00O C00G C00D 122.9(3) . . ?
O007 C00H N8 122.4(4) . . ?
O007 C00H C01Q 122.6(4) . . ?
N8 C00H C01Q 115.0(4) . . ?
C00Q C00I C00V 127.0(4) . . ?
C00Q C00I C00L 125.2(4) . . ?
C00V C00I C00L 107.7(3) . . ?
C00N C00J C00Z 119.9(4) . . ?
C00N C00J S002 119.6(3) . . ?
C00Z C00J S002 120.4(3) . . ?
C00C C00K C00T 101.5(3) . . ?
N00A C00L C00I 101.7(3) . . ?
N00A C00L C00P 112.4(3) . . ?
C00I C00L C00P 111.1(3) . . ?
C013 C00N C00J 119.9(4) . . ?
C018 C00O C00G 120.6(4) . . ?
C018 C00O C01F 118.4(4) . . ?
C00G C00O C01F 121.0(4) . . ?
C01J C00P C011 117.5(4) . . ?
C01J C00P C00L 120.0(4) . . ?
C011 C00P C00L 122.4(4) . . ?
C00I C00Q N00B 118.8(4) . . ?
C00I C00Q C00S 123.5(4) . . ?
N00B C00Q C00S 117.7(3) . . ?
C00X C00R C017 119.5(4) . . ?
C00X C00R S001 121.0(3) . . ?
C017 C00R S001 119.5(3) . . ?
C00Y C00S C01H 117.3(4) . . ?
C00Y C00S C00Q 123.7(4) . . ?
C01H C00S C00Q 119.0(4) . . ?
N009 C00T C00K 103.0(3) . . ?
C014 C00U C01O 118.3(4) . . ?
C014 C00U C01U 121.1(4) . . ?
C01O C00U C01U 120.6(4) . . ?
C00I C00V C01B 101.3(3) . . ?
C00E C00W C01C 120.6(4) . . ?
C014 C00X C00R 120.0(4) . . ?
C00S C00Y C01M 121.3(4) . . ?
C00S C00Y C01I 120.9(4) . . ?
C01M C00Y C01I 117.7(5) . . ?
C00J C00Z C015 119.2(4) . . ?
C00E C010 C01N 120.0(4) . . ?
C00P C011 C01E 122.5(4) . . ?
C016 C012 C00G 121.0(4) . . ?
C00N C013 C01A 121.4(4) . . ?
C00U C014 C00X 121.1(4) . . ?
C01A C015 C00Z 121.3(4) . . ?
C01L C016 C012 120.8(4) . . ?
C01O C017 C00R 119.3(4) . . ?
C01L C018 C00O 120.5(4) . . ?
C013 C01A C015 118.2(4) . . ?
C013 C01A C01X 121.2(5) . . ?
C015 C01A C01X 120.5(5) . . ?
N00A C01B C00V 102.8(3) . . ?
C01G C01C C00W 120.7(5) . . ?
C01G C01C C020 120.7(6) . . ?
C00W C01C C020 118.6(6) . . ?
O00M C01D N00B 121.3(4) . . ?
O00M C01D C01V 122.6(4) . . ?
N00B C01D C01V 116.0(4) . . ?
C01P C01E C011 119.1(5) . . ?
C01P C01E C01W 121.7(5) . . ?
C011 C01E C01W 119.2(5) . . ?
N01K C01F C00O 178.1(5) . . ?
C01N C01G C01C 118.7(4) . . ?
C01N C01G C01Y 120.6(6) . . ?
C01C C01G C01Y 120.7(6) . . ?
C01R C01H C00S 121.7(5) . . ?
N019 C01I C00Y 177.7(5) . . ?
C00P C01J C01S 119.9(5) . . ?
C016 C01L C018 119.5(4) . . ?
C01T C01M C00Y 118.8(5) . . ?
C01G C01N C010 121.2(5) . . ?
C017 C01O C00U 121.7(4) . . ?
C01E C01P C01S 118.3(5) . . ?
C01E C01P C01Z 121.9(6) . . ?
C01S C01P C01Z 119.7(6) . . ?
C01T C01R C01H 119.7(5) . . ?
C01P C01S C01J 122.7(5) . . ?
C01R C01T C01M 121.1(5) . . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.058

