# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_326
_database_code_depnum_ccdc_archive 'CCDC 2409579'
loop_
_audit_author_name
_audit_author_address
'Wang ZZ'
;Guizhou medical university
China
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-04
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O4 S, 2(C25 H20 N3 O), C H4 O, H2 O'
_chemical_formula_sum            'C51 H46 N6 O8 S'
_chemical_formula_weight         903.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.8728(3)
_cell_length_b                   13.2500(3)
_cell_length_c                   14.9033(4)
_cell_angle_alpha                91.030(2)
_cell_angle_beta                 102.388(2)
_cell_angle_gamma                112.335(2)
_cell_volume                     2105.24(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8365
_cell_measurement_temperature    104(5)
_cell_measurement_theta_max      73.9700
_cell_measurement_theta_min      3.0580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21345
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.312
_diffrn_reflns_theta_min         3.054
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00   4.00   0.50    0.50    --    0.00 -77.00  60.00  100
  2  ω    -31.00  27.00   0.50    0.50    --    0.00 -82.00-180.00  116
  3  ω    -29.00  31.00   0.50    0.50    --    0.00 -82.00 120.00  120
  4  ω    -33.00  29.00   0.50    0.50    --    0.00 -82.00   0.00  124
  5  ω    -26.00   6.00   0.50    0.50    --    0.00 -77.00 -90.00   64
  6  ω     45.00  70.00   0.50    0.50    --   95.80 -77.00-150.00   50
  7  ω     17.00  43.00   0.50    0.50    --   95.80 -77.00-150.00   52
  8  ω     24.00  50.00   0.50    0.50    --   95.80 -82.00  30.00   52
  9  ω     76.00 116.00   0.50    0.50    --   95.80 -82.00-180.00   80
 10  ω    116.00 184.00   0.50    0.50    --   95.80  15.00 -30.00  136
 11  ω     52.00 127.00   0.50    0.50    --   95.80 -82.00 -90.00  150
 12  ω      6.00 127.00   0.50    0.50    --   95.80 -82.00  60.00  242
 13  ω     83.00 140.00   0.50    0.50    --   95.80  61.00   0.00  114
 14  ω      9.00  53.00   0.50    0.50    --   95.80 -82.00 120.00   88
 15  ω     11.00 112.00   0.50    0.50    --   95.80 -30.00 120.00  202
 16  ω      6.00 114.00   0.50    0.50    --   95.80 -61.00 -90.00  216
 17  ω     72.00 101.00   0.50    0.50    --   95.80  15.00 -30.00   58
 18  ω     84.00 122.00   0.50    0.50    --   95.80 -82.00 120.00   76
 19  ω     91.00 168.00   0.50    0.50    --   95.80  82.00   0.00  154
 20  ω      7.00 107.00   0.50    0.50    --   95.80 -61.00  60.00  200
 21  ω     76.00 101.00   0.50    0.50    --   95.80 -82.00  30.00   50
 22  ω     81.00 106.00   0.50    0.50    --   95.80 -82.00 -30.00   50
 23  ω     74.00 110.00   0.50    0.50    --   95.80 -30.00-150.00   72
 24  ω    116.00 141.00   0.50    0.50    --   95.80  82.00  60.00   50
 25  ω      8.00  47.00   0.50    0.50    --   95.80 -30.00-150.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0824901000
_diffrn_orient_matrix_UB_12      0.0127832000
_diffrn_orient_matrix_UB_13      -0.0694225000
_diffrn_orient_matrix_UB_21      -0.1154541000
_diffrn_orient_matrix_UB_22      -0.0239730000
_diffrn_orient_matrix_UB_23      -0.0806632000
_diffrn_orient_matrix_UB_31      0.0272061000
_diffrn_orient_matrix_UB_32      0.1235162000
_diffrn_orient_matrix_UB_33      0.0035367000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6517
_reflns_number_total             8209
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+1.5573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1417
_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, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C2(H2A), C3(H3A), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C19(H19), C20(H20), C22(H22), C23(H23), N4(H4A), N6(H6),
 C27(H27), C28(H28), C29(H29), C30(H30), C38(H38), C39(H39), C40(H40), C42(H42),
  C45(H45), C46(H46), C47(H47), C49(H49), C50(H50)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C51(H51A,H51B,H51C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2B)
;
_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
S1 S 0.65285(5) 0.43465(5) 0.68568(4) 0.02592(14) Uani 1 1 d . . . . .
O3 O 0.56681(17) 0.35248(14) 0.73148(12) 0.0358(4) Uani 1 1 d . . . . .
O4 O 0.78139(16) 0.44895(15) 0.72507(11) 0.0356(4) Uani 1 1 d . . . . .
O5 O 0.61758(16) 0.39629(15) 0.58554(11) 0.0343(4) Uani 1 1 d . . . . .
O6 O 0.63678(17) 0.53909(14) 0.69718(12) 0.0348(4) Uani 1 1 d . . . . .
O1 O -0.25620(16) 0.17570(16) 0.96366(13) 0.0420(5) Uani 1 1 d . . . . .
N1 N 0.30210(17) 0.51449(16) 0.97861(12) 0.0253(4) Uani 1 1 d . . . . .
N2 N 0.43874(18) 0.37975(16) 0.85449(13) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.478566 0.375785 0.811958 0.034 Uiso 1 1 calc R U . . .
N3 N 0.46618(18) 0.59826(16) 0.75873(13) 0.0285(4) Uani 1 1 d . . . . .
H3 H 0.502505 0.567429 0.728005 0.034 Uiso 1 1 calc R U . . .
C00L C 0.4134(2) 0.55723(19) 0.82886(15) 0.0272(5) Uani 1 1 d . . . . .
C1 C 0.3457(2) 0.33859(19) 0.97501(15) 0.0254(5) Uani 1 1 d . . . . .
C2 C 0.3072(2) 0.2721(2) 1.04548(16) 0.0301(5) Uani 1 1 d . . . . .
H2A H 0.268350 0.293148 1.087687 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3277(2) 0.1762(2) 1.05127(17) 0.0306(5) Uani 1 1 d . . . . .
H3A H 0.304243 0.132203 1.099096 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3822(2) 0.1423(2) 0.98828(18) 0.0350(6) Uani 1 1 d . . . . .
H4 H 0.392779 0.074891 0.993062 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4203(2) 0.2053(2) 0.91985(17) 0.0297(5) Uani 1 1 d . . . . .
H5 H 0.457145 0.182431 0.877060 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4036(2) 0.3033(2) 0.91497(16) 0.0279(5) Uani 1 1 d . . . . .
C7 C 0.4018(2) 0.46318(19) 0.87092(15) 0.0250(5) Uani 1 1 d . . . . .
C8 C 0.3441(2) 0.44091(19) 0.94645(15) 0.0270(5) Uani 1 1 d . . . . .
C9 C 0.3114(2) 0.6060(2) 0.93701(16) 0.0302(5) Uani 1 1 d . . . . .
H9 H 0.281372 0.655710 0.960050 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3640(2) 0.62895(19) 0.86123(15) 0.0259(5) Uani 1 1 d . . . . .
C11 C 0.3665(2) 0.8148(2) 0.80387(17) 0.0312(5) Uani 1 1 d . . . . .
H11 H 0.323453 0.830571 0.845531 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4080(2) 0.8865(2) 0.74064(19) 0.0381(6) Uani 1 1 d . . . . .
H12 H 0.393467 0.952218 0.739045 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4711(2) 0.8636(2) 0.67887(19) 0.0383(6) Uani 1 1 d . . . . .
H13 H 0.498099 0.914014 0.635799 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4953(2) 0.7687(2) 0.67900(17) 0.0346(6) Uani 1 1 d . . . . .
H14 H 0.538454 0.753391 0.637201 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4538(2) 0.69794(19) 0.74275(16) 0.0283(5) Uani 1 1 d . . . . .
C16 C 0.3888(2) 0.7189(2) 0.80538(16) 0.0298(5) Uani 1 1 d . . . . .
C17 C 0.2425(2) 0.4935(2) 1.05780(16) 0.0308(5) Uani 1 1 d . . . . .
H17A H 0.244779 0.563332 1.084611 0.037 Uiso 1 1 calc R U . . .
H17B H 0.290870 0.465465 1.106094 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1085(2) 0.4116(2) 1.02989(16) 0.0300(5) Uani 1 1 d . . . . .
C19 C 0.0339(2) 0.3997(2) 0.94133(17) 0.0332(6) Uani 1 1 d . . . . .
H19 H 0.067607 0.444989 0.896991 0.040 Uiso 1 1 calc R U . . .
C20 C -0.0894(2) 0.3225(2) 0.91650(17) 0.0346(6) Uani 1 1 d . . . . .
H20 H -0.139420 0.315334 0.855825 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1383(2) 0.2565(2) 0.98106(17) 0.0321(5) Uani 1 1 d . . . . .
C22 C -0.0658(2) 0.2706(2) 1.07152(17) 0.0343(6) Uani 1 1 d . . . . .
H22 H -0.100426 0.227243 1.116583 0.041 Uiso 1 1 calc R U . . .
C23 C 0.0562(2) 0.3477(2) 1.09496(16) 0.0321(5) Uani 1 1 d . . . . .
H23 H 0.105016 0.357124 1.156387 0.039 Uiso 1 1 calc R U . . .
C24 C -0.3240(3) 0.1453(3) 0.8687(2) 0.0485(8) Uani 1 1 d . . . . .
H24A H -0.275257 0.122262 0.833521 0.073 Uiso 1 1 calc R U . . .
H24B H -0.338047 0.208280 0.843136 0.073 Uiso 1 1 calc R U . . .
H24C H -0.404886 0.084461 0.864545 0.073 Uiso 1 1 calc R U . . .
O2 O 0.4701(2) 0.13313(16) 0.67938(14) 0.0517(6) Uani 1 1 d . . . . .
H2B H 0.502557 0.201634 0.692346 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3917(3) 0.1064(2) 0.5898(2) 0.0533(8) Uani 1 1 d . . . . .
H25A H 0.441230 0.139702 0.545334 0.080 Uiso 1 1 calc R U . . .
H25B H 0.325673 0.134416 0.586785 0.080 Uiso 1 1 calc R U . . .
H25C H 0.353461 0.026475 0.574788 0.080 Uiso 1 1 calc R U . . .
O7 O 0.61940(19) 0.6314(2) 0.52714(16) 0.0651(7) Uani 1 1 d G . . . .
H7A H 0.609967 0.595680 0.573696 0.098 Uiso 1 1 d G U . . .
H7B H 0.545120 0.617454 0.496299 0.098 Uiso 1 1 d G U . . .
O8 O 0.92441(16) -0.06227(14) 0.11809(12) 0.0355(4) Uani 1 1 d . . . . .
N4 N 0.75417(18) 0.49827(16) 0.43572(13) 0.0273(4) Uani 1 1 d . . . . .
H4A H 0.697338 0.488941 0.467697 0.033 Uiso 1 1 calc R U . . .
N5 N 0.98133(17) 0.33638(15) 0.40484(12) 0.0247(4) Uani 1 1 d . . . . .
N6 N 0.74842(18) 0.28377(16) 0.53327(13) 0.0261(4) Uani 1 1 d . . . . .
H6 H 0.691394 0.299391 0.552762 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7826(2) 0.19757(19) 0.55700(16) 0.0276(5) Uani 1 1 d . . . . .
C27 C 0.7358(2) 0.1201(2) 0.61529(16) 0.0308(5) Uani 1 1 d . . . . .
H27 H 0.672466 0.121139 0.644396 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7857(2) 0.0410(2) 0.62916(17) 0.0347(6) Uani 1 1 d . . . . .
H28 H 0.756547 -0.013209 0.668964 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8789(2) 0.0398(2) 0.58523(16) 0.0319(5) Uani 1 1 d . . . . .
H29 H 0.911499 -0.015380 0.596338 0.038 Uiso 1 1 calc R U . . .
C30 C 0.9242(2) 0.1155(2) 0.52702(16) 0.0309(5) Uani 1 1 d . . . . .
H30 H 0.986154 0.112328 0.497316 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8770(2) 0.19893(19) 0.51171(15) 0.0263(5) Uani 1 1 d . . . . .
C32 C 0.8984(2) 0.29091(19) 0.45981(15) 0.0262(5) Uani 1 1 d . . . . .
C33 C 0.8173(2) 0.34115(18) 0.47458(14) 0.0241(5) Uani 1 1 d . . . . .
C34 C 0.8185(2) 0.43351(19) 0.43263(15) 0.0254(5) Uani 1 1 d . . . . .
C35 C 0.9027(2) 0.47526(19) 0.37418(15) 0.0267(5) Uani 1 1 d . . . . .
C36 C 0.7931(2) 0.5831(2) 0.37934(15) 0.0293(5) Uani 1 1 d . . . . .
C38 C 0.8088(3) 0.7404(2) 0.30250(17) 0.0398(6) Uani 1 1 d . . . . .
H38 H 0.782630 0.798784 0.287712 0.048 Uiso 1 1 calc R U . . .
C39 C 0.9016(3) 0.7302(2) 0.26451(18) 0.0419(7) Uani 1 1 d . . . . .
H39 H 0.937566 0.781815 0.224759 0.050 Uiso 1 1 calc R U . . .
C40 C 0.9422(2) 0.6471(2) 0.28320(16) 0.0333(6) Uani 1 1 d . . . . .
H40 H 1.006565 0.641189 0.257722 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8861(2) 0.5710(2) 0.34109(15) 0.0293(5) Uani 1 1 d . . . . .
C42 C 0.9834(2) 0.42542(19) 0.36292(15) 0.0281(5) Uani 1 1 d . . . . .
H42 H 1.040700 0.454793 0.325114 0.034 Uiso 1 1 calc R U . . .
C43 C 1.0765(2) 0.2922(2) 0.39618(16) 0.0301(5) Uani 1 1 d . . . . .
H43A H 1.102305 0.265070 0.455369 0.036 Uiso 1 1 calc R U . . .
H43B H 1.151348 0.352808 0.385832 0.036 Uiso 1 1 calc R U . . .
C44 C 1.0328(2) 0.2005(2) 0.31932(15) 0.0279(5) Uani 1 1 d . . . . .
C45 C 0.7533(2) 0.6681(2) 0.36130(17) 0.0340(6) Uani 1 1 d . . . . .
H45 H 0.691019 0.676271 0.387983 0.041 Uiso 1 1 calc R U . . .
C46 C 0.9094(2) 0.1227(2) 0.29286(16) 0.0292(5) Uani 1 1 d . . . . .
H46 H 0.847703 0.128891 0.321406 0.035 Uiso 1 1 calc R U . . .
C47 C 0.8765(2) 0.0367(2) 0.22533(16) 0.0298(5) Uani 1 1 d . . . . .
H47 H 0.792387 -0.015686 0.207586 0.036 Uiso 1 1 calc R U . . .
C48 C 0.9661(2) 0.0267(2) 0.18343(16) 0.0301(5) Uani 1 1 d . . . . .
C49 C 1.0877(2) 0.1030(2) 0.20819(16) 0.0309(5) Uani 1 1 d . . . . .
H49 H 1.149069 0.096269 0.179504 0.037 Uiso 1 1 calc R U . . .
C50 C 1.1207(2) 0.1903(2) 0.27567(16) 0.0308(5) Uani 1 1 d . . . . .
H50 H 1.204433 0.243552 0.291907 0.037 Uiso 1 1 calc R U . . .
C51 C 1.0158(3) -0.0871(2) 0.08597(18) 0.0389(6) Uani 1 1 d . . . . .
H51A H 0.974580 -0.155142 0.043751 0.058 Uiso 1 1 calc R U . . .
H51B H 1.075196 -0.096382 0.138620 0.058 Uiso 1 1 calc R U . . .
H51C H 1.060857 -0.026948 0.053283 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4750(18) . ?
S1 O4 1.4496(17) . ?
S1 O5 1.4845(16) . ?
S1 O6 1.4789(17) . ?
O1 C21 1.367(3) . ?
O1 C24 1.434(3) . ?
N1 C8 1.372(3) . ?
N1 C9 1.349(3) . ?
N1 C17 1.481(3) . ?
N2 H2 0.8800 . ?
N2 C6 1.373(3) . ?
N2 C7 1.371(3) . ?
N3 H3 0.8800 . ?
N3 C00L 1.350(3) . ?
N3 C15 1.403(3) . ?
C00L C7 1.378(3) . ?
C00L C10 1.417(3) . ?
C1 C2 1.421(3) . ?
C1 C6 1.409(3) . ?
C1 C8 1.434(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.382(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.403(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C7 C8 1.419(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 C16 1.440(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C11 C16 1.393(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 C16 1.416(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.506(3) . ?
C18 C19 1.392(3) . ?
C18 C23 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(4) . ?
C21 C22 1.402(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O2 H2B 0.8400 . ?
O2 C25 1.405(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8500 . ?
O8 C48 1.375(3) . ?
O8 C51 1.415(3) . ?
N4 H4A 0.8800 . ?
N4 C34 1.354(3) . ?
N4 C36 1.410(3) . ?
N5 C32 1.384(3) . ?
N5 C42 1.339(3) . ?
N5 C43 1.483(3) . ?
N6 H6 0.8800 . ?
N6 C26 1.378(3) . ?
N6 C33 1.368(3) . ?
C26 C27 1.387(3) . ?
C26 C31 1.422(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.418(3) . ?
C31 C32 1.425(3) . ?
C32 C33 1.411(3) . ?
C33 C34 1.381(3) . ?
C34 C35 1.426(3) . ?
C35 C41 1.435(3) . ?
C35 C42 1.389(3) . ?
C36 C41 1.404(3) . ?
C36 C45 1.387(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C38 C45 1.385(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.405(3) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.508(3) . ?
C44 C46 1.398(3) . ?
C44 C50 1.387(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.384(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(3) . ?
C48 C49 1.375(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(3) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O5 108.56(11) . . ?
O3 S1 O6 108.29(10) . . ?
O4 S1 O3 110.40(11) . . ?
O4 S1 O5 109.96(10) . . ?
O4 S1 O6 110.89(11) . . ?
O6 S1 O5 108.67(10) . . ?
C21 O1 C24 116.8(2) . . ?
C8 N1 C17 120.7(2) . . ?
C9 N1 C8 120.5(2) . . ?
C9 N1 C17 118.7(2) . . ?
C6 N2 H2 125.4 . . ?
C7 N2 H2 125.4 . . ?
C7 N2 C6 109.1(2) . . ?
C00L N3 H3 125.5 . . ?
C00L N3 C15 109.0(2) . . ?
C15 N3 H3 125.5 . . ?
N3 C00L C7 131.7(2) . . ?
N3 C00L C10 109.7(2) . . ?
C7 C00L C10 118.6(2) . . ?
C2 C1 C8 136.3(2) . . ?
C6 C1 C2 118.0(2) . . ?
C6 C1 C8 105.7(2) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 H3A 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.1(2) . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C1 109.7(2) . . ?
N2 C6 C5 127.5(2) . . ?
C5 C6 C1 122.8(2) . . ?
N2 C7 C00L 131.6(2) . . ?
N2 C7 C8 108.3(2) . . ?
C00L C7 C8 120.1(2) . . ?
N1 C8 C1 133.0(2) . . ?
N1 C8 C7 119.7(2) . . ?
C7 C8 C1 107.2(2) . . ?
N1 C9 H9 119.3 . . ?
N1 C9 C10 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C00L C10 C16 106.7(2) . . ?
C9 C10 C00L 119.5(2) . . ?
C9 C10 C16 133.7(2) . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C16 118.7(2) . . ?
C16 C11 H11 120.6 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(2) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 121.6 . . ?
C15 C14 C13 116.9(2) . . ?
C15 C14 H14 121.6 . . ?
N3 C15 C16 108.5(2) . . ?
C14 C15 N3 129.0(2) . . ?
C14 C15 C16 122.5(2) . . ?
C11 C16 C10 134.5(2) . . ?
C11 C16 C15 119.3(2) . . ?
C15 C16 C10 106.2(2) . . ?
N1 C17 H17A 109.2 . . ?
N1 C17 H17B 109.2 . . ?
N1 C17 C18 112.06(18) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C19 C18 C17 122.1(2) . . ?
C23 C18 C17 119.3(2) . . ?
C23 C18 C19 118.7(2) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.3 . . ?
O1 C21 C20 124.4(2) . . ?
O1 C21 C22 115.5(2) . . ?
C20 C21 C22 120.0(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.9(2) . . ?
C22 C23 H23 119.6 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O2 H2B 109.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H7A O7 H7B 104.5 . . ?
C48 O8 C51 117.6(2) . . ?
C34 N4 H4A 125.6 . . ?
C34 N4 C36 108.9(2) . . ?
C36 N4 H4A 125.6 . . ?
C32 N5 C43 120.6(2) . . ?
C42 N5 C32 121.2(2) . . ?
C42 N5 C43 118.1(2) . . ?
C26 N6 H6 125.4 . . ?
C33 N6 H6 125.4 . . ?
C33 N6 C26 109.11(19) . . ?
N6 C26 C27 127.5(2) . . ?
N6 C26 C31 109.0(2) . . ?
C27 C26 C31 123.5(2) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 C26 117.0(2) . . ?
C28 C27 H27 121.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(2) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 118.9(2) . . ?
C31 C30 H30 120.5 . . ?
C26 C31 C32 105.6(2) . . ?
C30 C31 C26 117.6(2) . . ?
C30 C31 C32 136.8(2) . . ?
N5 C32 C31 132.7(2) . . ?
N5 C32 C33 119.6(2) . . ?
C33 C32 C31 107.7(2) . . ?
N6 C33 C32 108.6(2) . . ?
N6 C33 C34 131.2(2) . . ?
C34 C33 C32 120.2(2) . . ?
N4 C34 C33 132.7(2) . . ?
N4 C34 C35 109.2(2) . . ?
C33 C34 C35 118.2(2) . . ?
C34 C35 C41 106.7(2) . . ?
C42 C35 C34 120.1(2) . . ?
C42 C35 C41 133.1(2) . . ?
C41 C36 N4 108.5(2) . . ?
C45 C36 N4 129.4(2) . . ?
C45 C36 C41 122.1(2) . . ?
C39 C38 H38 119.0 . . ?
C45 C38 H38 119.0 . . ?
C45 C38 C39 122.0(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.1(3) . . ?
C41 C40 H40 120.9 . . ?
C36 C41 C35 106.7(2) . . ?
C40 C41 C35 133.6(2) . . ?
C40 C41 C36 119.7(2) . . ?
N5 C42 C35 120.7(2) . . ?
N5 C42 H42 119.7 . . ?
C35 C42 H42 119.7 . . ?
N5 C43 H43A 108.6 . . ?
N5 C43 H43B 108.6 . . ?
N5 C43 C44 114.55(18) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C46 C44 C43 123.1(2) . . ?
C50 C44 C43 118.3(2) . . ?
C50 C44 C46 118.6(2) . . ?
C36 C45 H45 121.6 . . ?
C38 C45 C36 116.8(3) . . ?
C38 C45 H45 121.6 . . ?
C44 C46 H46 119.8 . . ?
C47 C46 C44 120.4(2) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
O8 C48 C47 115.7(2) . . ?
O8 C48 C49 124.2(2) . . ?
C49 C48 C47 120.1(2) . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.7(2) . . ?
C50 C49 H49 120.1 . . ?
C44 C50 C49 120.9(2) . . ?
C44 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
O8 C51 H51A 109.5 . . ?
O8 C51 H51B 109.5 . . ?
O8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C21 C22 C23 177.8(2) . . . . ?
N1 C9 C10 C00L -2.5(3) . . . . ?
N1 C9 C10 C16 -178.2(2) . . . . ?
N1 C17 C18 C19 -29.2(3) . . . . ?
N1 C17 C18 C23 152.5(2) . . . . ?
N2 C7 C8 N1 177.98(19) . . . . ?
N2 C7 C8 C1 -0.8(2) . . . . ?
N3 C00L C7 N2 -1.0(4) . . . . ?
N3 C00L C7 C8 178.1(2) . . . . ?
N3 C00L C10 C9 -176.3(2) . . . . ?
N3 C00L C10 C16 0.4(2) . . . . ?
N3 C15 C16 C10 0.9(2) . . . . ?
N3 C15 C16 C11 179.1(2) . . . . ?
C00L N3 C15 C14 178.9(2) . . . . ?
C00L N3 C15 C16 -0.7(2) . . . . ?
C00L C7 C8 N1 -1.3(3) . . . . ?
C00L C7 C8 C1 179.91(19) . . . . ?
C00L C10 C16 C11 -178.6(3) . . . . ?
C00L C10 C16 C15 -0.8(2) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C2 C1 C6 N2 -177.46(19) . . . . ?
C2 C1 C6 C5 2.4(3) . . . . ?
C2 C1 C8 N1 -0.4(4) . . . . ?
C2 C1 C8 C7 178.2(2) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 N2 177.6(2) . . . . ?
C4 C5 C6 C1 -2.2(3) . . . . ?
C6 N2 C7 C00L -179.1(2) . . . . ?
C6 N2 C7 C8 1.7(2) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C1 C8 N1 -178.9(2) . . . . ?
C6 C1 C8 C7 -0.4(2) . . . . ?
C7 N2 C6 C1 -1.9(2) . . . . ?
C7 N2 C6 C5 178.2(2) . . . . ?
C7 C00L C10 C9 3.3(3) . . . . ?
C7 C00L C10 C16 -179.9(2) . . . . ?
C8 N1 C9 C10 -0.4(3) . . . . ?
C8 N1 C17 C18 -78.0(3) . . . . ?
C8 C1 C2 C3 -178.9(2) . . . . ?
C8 C1 C6 N2 1.4(2) . . . . ?
C8 C1 C6 C5 -178.7(2) . . . . ?
C9 N1 C8 C1 -179.3(2) . . . . ?
C9 N1 C8 C7 2.3(3) . . . . ?
C9 N1 C17 C18 100.2(2) . . . . ?
C9 C10 C16 C11 -2.4(5) . . . . ?
C9 C10 C16 C15 175.3(2) . . . . ?
C10 C00L C7 N2 179.4(2) . . . . ?
C10 C00L C7 C8 -1.5(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C11 C16 C10 177.8(2) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 N3 -179.3(2) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C10 -178.7(2) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C15 N3 C00L C7 -179.5(2) . . . . ?
C15 N3 C00L C10 0.2(2) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C17 N1 C8 C1 -1.1(4) . . . . ?
C17 N1 C8 C7 -179.50(19) . . . . ?
C17 N1 C9 C10 -178.6(2) . . . . ?
C17 C18 C19 C20 179.2(2) . . . . ?
C17 C18 C23 C22 -179.1(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C18 C23 C22 2.6(4) . . . . ?
C19 C20 C21 O1 -177.7(2) . . . . ?
C19 C20 C21 C22 2.6(4) . . . . ?
C20 C21 C22 C23 -2.5(4) . . . . ?
C21 C22 C23 C18 -0.2(4) . . . . ?
C23 C18 C19 C20 -2.5(4) . . . . ?
C24 O1 C21 C20 11.6(4) . . . . ?
C24 O1 C21 C22 -168.7(2) . . . . ?
O8 C48 C49 C50 -179.8(2) . . . . ?
N4 C34 C35 C41 0.0(2) . . . . ?
N4 C34 C35 C42 177.24(19) . . . . ?
N4 C36 C41 C35 0.8(2) . . . . ?
N4 C36 C41 C40 -178.81(19) . . . . ?
N4 C36 C45 C38 179.9(2) . . . . ?
N5 C32 C33 N6 -177.88(18) . . . . ?
N5 C32 C33 C34 1.6(3) . . . . ?
N5 C43 C44 C46 -34.3(3) . . . . ?
N5 C43 C44 C50 148.5(2) . . . . ?
N6 C26 C27 C28 -179.6(2) . . . . ?
N6 C26 C31 C30 -179.58(19) . . . . ?
N6 C26 C31 C32 0.3(2) . . . . ?
N6 C33 C34 N4 0.7(4) . . . . ?
N6 C33 C34 C35 179.8(2) . . . . ?
C26 N6 C33 C32 0.0(2) . . . . ?
C26 N6 C33 C34 -179.4(2) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C26 C31 C32 N5 177.4(2) . . . . ?
C26 C31 C32 C33 -0.3(2) . . . . ?
C27 C26 C31 C30 0.6(3) . . . . ?
C27 C26 C31 C32 -179.5(2) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 1.0(4) . . . . ?
C29 C30 C31 C26 -1.2(3) . . . . ?
C29 C30 C31 C32 179.0(2) . . . . ?
C30 C31 C32 N5 -2.7(4) . . . . ?
C30 C31 C32 C33 179.5(2) . . . . ?
C31 C26 C27 C28 0.2(3) . . . . ?
C31 C32 C33 N6 0.2(2) . . . . ?
C31 C32 C33 C34 179.67(19) . . . . ?
C32 N5 C42 C35 0.5(3) . . . . ?
C32 N5 C43 C44 89.1(3) . . . . ?
C32 C33 C34 N4 -178.6(2) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 N6 C26 C27 179.7(2) . . . . ?
C33 N6 C26 C31 -0.2(2) . . . . ?
C33 C34 C35 C41 -179.23(19) . . . . ?
C33 C34 C35 C42 -2.0(3) . . . . ?
C34 N4 C36 C41 -0.8(2) . . . . ?
C34 N4 C36 C45 179.9(2) . . . . ?
C34 C35 C41 C36 -0.5(2) . . . . ?
C34 C35 C41 C40 179.0(2) . . . . ?
C34 C35 C42 N5 1.6(3) . . . . ?
C36 N4 C34 C33 179.6(2) . . . . ?
C36 N4 C34 C35 0.5(2) . . . . ?
C38 C39 C40 C41 0.9(4) . . . . ?
C39 C38 C45 C36 -1.2(4) . . . . ?
C39 C40 C41 C35 179.1(2) . . . . ?
C39 C40 C41 C36 -1.3(3) . . . . ?
C41 C35 C42 N5 177.9(2) . . . . ?
C41 C36 C45 C38 0.7(3) . . . . ?
C42 N5 C32 C31 -179.6(2) . . . . ?
C42 N5 C32 C33 -2.1(3) . . . . ?
C42 N5 C43 C44 -95.1(2) . . . . ?
C42 C35 C41 C36 -177.2(2) . . . . ?
C42 C35 C41 C40 2.3(4) . . . . ?
C43 N5 C32 C31 -4.0(3) . . . . ?
C43 N5 C32 C33 173.55(19) . . . . ?
C43 N5 C42 C35 -175.25(19) . . . . ?
C43 C44 C46 C47 -176.3(2) . . . . ?
C43 C44 C50 C49 175.8(2) . . . . ?
C44 C46 C47 C48 0.2(4) . . . . ?
C45 C36 C41 C35 -179.8(2) . . . . ?
C45 C36 C41 C40 0.5(3) . . . . ?
C45 C38 C39 C40 0.4(4) . . . . ?
C46 C44 C50 C49 -1.5(4) . . . . ?
C46 C47 C48 O8 179.2(2) . . . . ?
C46 C47 C48 C49 -0.7(4) . . . . ?
C47 C48 C49 C50 0.1(4) . . . . ?
C48 C49 C50 C44 1.0(4) . . . . ?
C50 C44 C46 C47 0.9(4) . . . . ?
C51 O8 C48 C47 -168.7(2) . . . . ?
C51 O8 C48 C49 11.2(3) . . . . ?

_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 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.762
