# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_t213b
_database_code_depnum_ccdc_archive 'CCDC 2191457'
loop_
_audit_author_name
_audit_author_address
'Yulin Tian'
;Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H46 N2 O3 S2'
_chemical_formula_sum            'C51 H46 N2 O3 S2'
_chemical_formula_weight         799.02
_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   17.146(7)
_cell_length_b                   10.393(2)
_cell_length_c                   24.936(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.90(4)
_cell_angle_gamma                90
_cell_volume                     4401(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    924
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.9390
_cell_measurement_theta_min      2.5420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_unetI/netI     0.2744
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         2.602
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  32.00   1.00   30.00    --  -40.73  57.00   0.00   88
  2  ω     18.00  73.00   1.00   30.00    --   40.73  57.00 120.00   55
  3  ω     82.00 170.00   1.00   30.00    --  108.20  45.00  60.00   88
  4  ω     85.00 178.00   1.00   30.00    --  108.20  45.00   0.00   93
  5  ω     41.00 110.00   1.00   30.00    --  108.20-125.00 150.00   69
  6  ω     35.00  70.00   1.00   30.00    --  108.20-125.00  60.00   35
  7  ω     44.00  92.00   1.00   30.00    --  108.20 -95.00   0.00   48
  8  ω     37.00 135.00   1.00   30.00    --  108.20 -30.00-180.00   98
  9  ω   -117.00 -11.00   1.00   30.00    --  -40.73 -77.00-120.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0847767000
_diffrn_orient_matrix_UB_12      -0.0203067000
_diffrn_orient_matrix_UB_13      0.0125834000
_diffrn_orient_matrix_UB_21      -0.0163831000
_diffrn_orient_matrix_UB_22      -0.0922343000
_diffrn_orient_matrix_UB_23      -0.0483543000
_diffrn_orient_matrix_UB_31      0.0280611000
_diffrn_orient_matrix_UB_32      -0.1142353000
_diffrn_orient_matrix_UB_33      0.0372348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4076
_reflns_number_total             7774
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7774
_refine_ls_number_restraints     903
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2393
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-C49
 1.42 with sigma of 0.01
 C4-C3
 1.38 with sigma of 0.01
 C51-C4
 2.54 with sigma of 0.01
 C6-C5 \\sim C6-C1 \\sim C2-C1 \\sim C3-C2 \\sim C4-C3 \\sim C5-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S1 \\sim S2 \\sim O1 \\sim O2 \\sim O3 \\sim N1 \\sim N2 \\sim C1 \\sim C2
\\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim
C51: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within
2A
O1 \\sim C52: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
Uanis(C52) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
4. Rigid body (RIGU) restrains
 S1, S2, O1, O2, O3, N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12,
  C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27,
 C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43,
  C44, C45, C46, C47, C48, C49, C50, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O3, S1, C27, C30, C24, C28, C29, C31, C23, C25, H28, H29, S2, C32, C22, H23,
 H25, C26, C34, H32, C33, C21, H22, H26, C35, H33, C8, C36, C7, C9, C37, C15,
 C1, C10, C14, C38, N1, C16, C20, C2, C6, H10, C11, C13, H14, C39, C42, N2, H16,
  C17, C19, H20, H2, C3, H6, C5, H11, C12, H13, C40, C47, H42A, H42B, C43, H17,
 C18, H19, H3A, C4, H5, H12, C41, C46, H47A, H47B, H43A, H43B, C44, O2, O1,
 H41A, H41B, H41C, C45, H46A, H46B, H44, C48, C50, C51, C52, H45, H48, C49,
 H50A, H50B, H50C, H52A, H52B, H52C, H49A, H49B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(1)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C44(H44), C45(H45), C48(H48)
6.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36)
6.d Tetrahedral OH refined with riding coordinates:
 O3(H3)
6.e Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.25127(7) 0.46814(13) 0.65738(6) 0.0617(2) Uani 1 1 d . U . . .
S2 S 0.11764(8) 0.42239(13) 0.79265(6) 0.0636(2) Uani 1 1 d . U . . .
O1 O 0.6277(2) 0.0632(4) 0.26598(16) 0.0868(3) Uani 1 1 d . U . . .
O2 O 0.76673(19) 0.1306(3) 0.65388(14) 0.0651(3) Uani 1 1 d . U . . .
O3 O -0.1205(2) -0.1480(3) 0.88131(12) 0.0932(6) Uani 1 1 d D U . . .
H3 H -0.118151 -0.225817 0.886798 0.140 Uiso 1 1 calc R U . . .
N1 N -0.0891(2) 0.5999(4) 0.92119(18) 0.0683(3) Uani 1 1 d . U . . .
N2 N -0.1402(2) 0.6106(4) 0.95809(18) 0.0693(3) Uani 1 1 d . U . . .
C1 C 0.5774(2) 0.1837(5) 0.4155(2) 0.0740(2) Uani 1 1 d D U . . .
C2 C 0.5248(3) 0.1116(4) 0.37921(16) 0.0782(3) Uani 1 1 d D U . . .
H2 H 0.475810 0.088674 0.388304 0.094 Uiso 1 1 calc R U . . .
C3 C 0.54572(17) 0.0750(5) 0.33047(16) 0.0814(3) Uani 1 1 d D U . . .
H3A H 0.513158 0.027164 0.304998 0.098 Uiso 1 1 calc R U . . .
C4 C 0.61684(15) 0.1144(4) 0.32311(15) 0.0828(2) Uani 1 1 d D U . . .
C5 C 0.6757(3) 0.1801(5) 0.35143(16) 0.0799(3) Uani 1 1 d D U . . .
H5 H 0.723793 0.200775 0.340345 0.096 Uiso 1 1 calc R U . . .
C6 C 0.6507(2) 0.2121(5) 0.40143(16) 0.0770(3) Uani 1 1 d D U . . .
H6 H 0.686172 0.255399 0.426733 0.092 Uiso 1 1 calc R U . . .
C7 C 0.5457(3) 0.2237(5) 0.4669(2) 0.0673(2) Uani 1 1 d . U . . .
C8 C 0.4770(3) 0.2783(5) 0.4678(2) 0.0652(2) Uani 1 1 d . U . . .
C9 C 0.4309(3) 0.3265(5) 0.4170(2) 0.0662(2) Uani 1 1 d . U . . .
C10 C 0.4671(3) 0.4033(5) 0.3799(2) 0.0665(3) Uani 1 1 d . U . . .
H10 H 0.520256 0.423825 0.387072 0.080 Uiso 1 1 calc R U . . .
C11 C 0.4212(3) 0.4475(5) 0.3322(2) 0.0675(3) Uani 1 1 d . U . . .
H11 H 0.444886 0.494071 0.306909 0.081 Uiso 1 1 calc R U . . .
C12 C 0.3425(3) 0.4225(5) 0.3228(2) 0.0683(3) Uani 1 1 d . U . . .
H12 H 0.312268 0.458887 0.292776 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3062(3) 0.3428(5) 0.3576(2) 0.0685(3) Uani 1 1 d . U . . .
H13 H 0.253908 0.318189 0.348295 0.082 Uiso 1 1 calc R U . . .
C14 C 0.3491(3) 0.3003(5) 0.4064(2) 0.0671(3) Uani 1 1 d . U . . .
H14 H 0.324140 0.255538 0.431512 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6039(3) 0.1938(5) 0.5170(2) 0.0635(2) Uani 1 1 d . U . . .
C16 C 0.6550(3) 0.0883(5) 0.5204(2) 0.0628(3) Uani 1 1 d . U . . .
H16 H 0.653086 0.033110 0.490873 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7061(3) 0.0640(5) 0.5640(2) 0.0626(3) Uani 1 1 d . U . . .
H17 H 0.735896 -0.011012 0.565775 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7153(3) 0.1476(5) 0.6062(2) 0.0631(2) Uani 1 1 d . U . . .
C19 C 0.6668(3) 0.2546(5) 0.6066(2) 0.0623(3) Uani 1 1 d . U . . .
H19 H 0.671568 0.308397 0.636672 0.075 Uiso 1 1 calc R U . . .
C20 C 0.6132(3) 0.2801(5) 0.5637(2) 0.0621(3) Uani 1 1 d . U . . .
H20 H 0.581777 0.353024 0.563561 0.074 Uiso 1 1 calc R U . . .
C21 C 0.4372(3) 0.2901(5) 0.5164(2) 0.0636(2) Uani 1 1 d . U . . .
C22 C 0.3986(3) 0.4084(5) 0.5254(2) 0.0628(3) Uani 1 1 d . U . . .
H22 H 0.400650 0.476791 0.501566 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3574(3) 0.4215(5) 0.5701(2) 0.0628(3) Uani 1 1 d . U . . .
H23 H 0.332002 0.498597 0.575353 0.075 Uiso 1 1 calc R U . . .
C24 C 0.3540(3) 0.3212(5) 0.6065(2) 0.0624(2) Uani 1 1 d . U . . .
C25 C 0.3942(3) 0.2045(5) 0.5984(2) 0.0627(3) Uani 1 1 d . U . . .
H25 H 0.393169 0.136453 0.622458 0.075 Uiso 1 1 calc R U . . .
C26 C 0.4338(3) 0.1932(5) 0.5553(2) 0.0629(3) Uani 1 1 d . U . . .
H26 H 0.460410 0.116668 0.551124 0.075 Uiso 1 1 calc R U . . .
C27 C 0.3075(3) 0.3318(5) 0.6500(2) 0.0625(2) Uani 1 1 d . U . . .
C28 C 0.3012(3) 0.2569(5) 0.6926(2) 0.0633(3) Uani 1 1 d . U . . .
H28 H 0.331686 0.182973 0.698645 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2491(3) 0.2905(5) 0.7275(2) 0.0636(3) Uani 1 1 d . U . . .
H29 H 0.236925 0.239273 0.755743 0.076 Uiso 1 1 calc R U . . .
C30 C 0.2176(3) 0.4100(5) 0.7149(2) 0.0629(2) Uani 1 1 d . U . . .
C31 C 0.1680(3) 0.4928(5) 0.7432(2) 0.0635(2) Uani 1 1 d . U . . .
C32 C 0.1489(3) 0.6142(5) 0.7369(2) 0.0641(3) Uani 1 1 d . U . . .
H32 H 0.166560 0.666378 0.710784 0.077 Uiso 1 1 calc R U . . .
C33 C 0.0991(3) 0.6588(5) 0.7733(2) 0.0643(3) Uani 1 1 d . U . . .
H33 H 0.084978 0.744815 0.775475 0.077 Uiso 1 1 calc R U . . .
C34 C 0.0733(3) 0.5664(5) 0.8051(2) 0.0644(2) Uani 1 1 d . U . . .
C35 C 0.0220(3) 0.5827(5) 0.8448(2) 0.0652(3) Uani 1 1 d . U . . .
H35 H 0.000608 0.663406 0.849702 0.078 Uiso 1 1 calc R U . . .
C36 C 0.0032(3) 0.4798(5) 0.8765(2) 0.0669(3) Uani 1 1 d . U . . .
H36 H 0.025293 0.399733 0.871488 0.080 Uiso 1 1 calc R U . . .
C37 C -0.0493(3) 0.4925(5) 0.9169(2) 0.0684(2) Uani 1 1 d . U . . .
C38 C -0.0527(3) 0.3845(5) 0.9571(2) 0.0707(2) Uani 1 1 d . U . . .
C39 C -0.1081(3) 0.3982(5) 0.9916(2) 0.0718(2) Uani 1 1 d . U . . .
C40 C -0.1474(3) 0.5151(5) 0.9932(2) 0.0706(3) Uani 1 1 d . U . . .
C41 C -0.2036(3) 0.5439(5) 1.0319(2) 0.0729(6) Uani 1 1 d . U . . .
H41A H -0.174993 0.567429 1.066268 0.109 Uiso 1 1 calc R U . . .
H41B H -0.235096 0.469175 1.036100 0.109 Uiso 1 1 calc R U . . .
H41C H -0.237217 0.613858 1.018178 0.109 Uiso 1 1 calc R U . . .
C42 C -0.0047(3) 0.2679(5) 0.9522(2) 0.0730(3) Uani 1 1 d . U . . .
H42A H 0.008117 0.230136 0.987906 0.088 Uiso 1 1 calc R U . . .
H42B H 0.044462 0.293858 0.940207 0.088 Uiso 1 1 calc R U . . .
C43 C -0.0425(3) 0.1646(5) 0.9138(2) 0.0760(3) Uani 1 1 d . U . . .
H43A H -0.022518 0.174081 0.879454 0.091 Uiso 1 1 calc R U . . .
H43B H -0.025370 0.081233 0.928448 0.091 Uiso 1 1 calc R U . . .
C44 C -0.1281(3) 0.1644(5) 0.9033(2) 0.0788(2) Uani 1 1 d . U . . .
H44 H -0.151455 0.219676 0.873545 0.095 Uiso 1 1 calc R U . . .
C45 C -0.1761(3) 0.1525(5) 0.9520(2) 0.0791(2) Uani 1 1 d . U . . .
H45 H -0.225341 0.201658 0.948100 0.095 Uiso 1 1 calc R U . . .
C46 C -0.1367(3) 0.1451(5) 1.0047(2) 0.0780(3) Uani 1 1 d . U . . .
H46A H -0.085560 0.105457 1.004496 0.094 Uiso 1 1 calc R U . . .
H46B H -0.166657 0.092487 1.026725 0.094 Uiso 1 1 calc R U . . .
C47 C -0.1257(3) 0.2907(5) 1.0306(2) 0.0751(3) Uani 1 1 d . U . . .
H47A H -0.173426 0.313191 1.045298 0.090 Uiso 1 1 calc R U . . .
H47B H -0.083189 0.288350 1.060565 0.090 Uiso 1 1 calc R U . . .
C48 C -0.1755(3) 0.0351(5) 0.9118(2) 0.0809(2) Uani 1 1 d . U . . .
H48 H -0.224183 0.023413 0.886672 0.097 Uiso 1 1 calc R U . . .
C49 C -0.1357(3) -0.0825(4) 0.93021(15) 0.0846(4) Uani 1 1 d D U . . .
H49A H -0.168682 -0.134714 0.950217 0.102 Uiso 1 1 calc R U . . .
H49B H -0.086798 -0.063911 0.953378 0.102 Uiso 1 1 calc R U . . .
C50 C 0.8270(3) 0.0397(5) 0.6542(2) 0.0700(7) Uani 1 1 d . U . . .
H50A H 0.855298 0.055370 0.624184 0.105 Uiso 1 1 calc R U . . .
H50B H 0.804673 -0.045135 0.651166 0.105 Uiso 1 1 calc R U . . .
H50C H 0.862360 0.046525 0.687426 0.105 Uiso 1 1 calc R U . . .
C51 C 0.7096(3) 0.1016(9) 0.25560(18) 0.0872(7) Uani 0.633(7) 1 d D U P A 1
H51A H 0.708621 0.188361 0.242330 0.131 Uiso 0.633(7) 1 calc R U P A 1
H51B H 0.726709 0.044809 0.229170 0.131 Uiso 0.633(7) 1 calc R U P A 1
H51C H 0.745315 0.095868 0.288711 0.131 Uiso 0.633(7) 1 calc R U P A 1
C52 C 0.6577(9) 0.0930(16) 0.2250(6) 0.0902(2) Uani 0.367(7) 1 d . U P A 2
H52A H 0.616805 0.109045 0.195407 0.135 Uiso 0.367(7) 1 calc R U P A 2
H52B H 0.690395 0.023765 0.215666 0.135 Uiso 0.367(7) 1 calc R U P A 2
H52C H 0.689069 0.169149 0.232276 0.135 Uiso 0.367(7) 1 calc R U P A 2


_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 C27 1.737(5) . ?
S1 C30 1.728(6) . ?
S2 C31 1.760(6) . ?
S2 C34 1.726(5) . ?
O1 C4 1.556(6) . ?
O1 C51 1.516(6) . ?
O1 C52 1.245(17) . ?
O2 C18 1.391(6) . ?
O2 C50 1.399(6) . ?
O3 H3 0.8200 . ?
O3 C49 1.451(5) . ?
N1 N2 1.359(6) . ?
N1 C37 1.320(7) . ?
N2 C40 1.339(7) . ?
C1 C2 1.404(6) . ?
C1 C6 1.382(6) . ?
C1 C7 1.519(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.323(4) . ?
C4 C5 1.337(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.310(7) . ?
C7 C15 1.519(7) . ?
C8 C9 1.486(7) . ?
C8 C21 1.474(8) . ?
C9 C10 1.427(8) . ?
C9 C14 1.417(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.410(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.406(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.405(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(7) . ?
C15 C20 1.461(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.323(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.357(7) . ?
C18 C19 1.389(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.338(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.428(7) . ?
C21 C26 1.404(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.406(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(7) . ?
C24 C25 1.423(7) . ?
C24 C27 1.436(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.353(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.333(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(7) . ?
C30 C31 1.457(7) . ?
C31 C32 1.308(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.407(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.357(7) . ?
C34 C35 1.422(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.445(8) . ?
C37 C38 1.512(8) . ?
C38 C39 1.373(8) . ?
C38 C42 1.480(7) . ?
C39 C40 1.393(7) . ?
C39 C47 1.539(8) . ?
C40 C41 1.485(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.524(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.455(7) . ?
C44 H44 0.9800 . ?
C44 C45 1.562(9) . ?
C44 C48 1.599(8) . ?
C45 H45 0.9800 . ?
C45 C46 1.396(8) . ?
C45 C48 1.579(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.645(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48 0.9800 . ?
C48 C49 1.443(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

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
C30 S1 C27 93.2(3) . . ?
C34 S2 C31 92.1(3) . . ?
C51 O1 C4 107.3(3) . . ?
C52 O1 C4 141.4(8) . . ?
C18 O2 C50 118.1(4) . . ?
C49 O3 H3 109.5 . . ?
C37 N1 N2 120.8(4) . . ?
C40 N2 N1 120.5(4) . . ?
C2 C1 C7 114.6(4) . . ?
C6 C1 C2 118.5(4) . . ?
C6 C1 C7 126.9(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3A 123.4 . . ?
C4 C3 C2 113.4(4) . . ?
C4 C3 H3A 123.2 . . ?
C3 C4 O1 104.5(3) . . ?
C3 C4 C5 136.7(4) . . ?
C5 C4 O1 118.8(3) . . ?
C4 C5 H5 126.5 . . ?
C4 C5 C6 106.7(4) . . ?
C6 C5 H5 126.7 . . ?
C1 C6 C5 124.8(4) . . ?
C1 C6 H6 117.7 . . ?
C5 C6 H6 117.6 . . ?
C1 C7 C15 111.5(4) . . ?
C8 C7 C1 124.1(5) . . ?
C8 C7 C15 124.4(5) . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 C21 124.7(5) . . ?
C21 C8 C9 114.8(4) . . ?
C10 C9 C8 120.9(5) . . ?
C14 C9 C8 119.5(5) . . ?
C14 C9 C10 119.6(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 120.4 . . ?
C13 C14 C9 119.3(5) . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C7 123.1(5) . . ?
C16 C15 C20 115.7(4) . . ?
C20 C15 C7 121.1(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.5(5) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 O2 125.0(4) . . ?
C17 C18 C19 120.8(5) . . ?
C19 C18 O2 113.9(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C8 118.5(5) . . ?
C26 C21 C8 125.1(5) . . ?
C26 C21 C22 116.4(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 C27 120.9(5) . . ?
C25 C24 C27 120.3(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 118.0 . . ?
C25 C26 C21 124.0(5) . . ?
C25 C26 H26 118.0 . . ?
C24 C27 S1 121.1(4) . . ?
C28 C27 S1 106.6(4) . . ?
C28 C27 C24 132.1(5) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.1(5) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 124.6 . . ?
C28 C29 C30 110.8(5) . . ?
C30 C29 H29 124.6 . . ?
C29 C30 S1 109.8(4) . . ?
C29 C30 C31 131.4(5) . . ?
C31 C30 S1 118.6(4) . . ?
C30 C31 S2 118.0(4) . . ?
C32 C31 S2 110.2(4) . . ?
C32 C31 C30 131.7(5) . . ?
C31 C32 H32 123.0 . . ?
C31 C32 C33 113.9(5) . . ?
C33 C32 H32 123.1 . . ?
C32 C33 H33 122.6 . . ?
C34 C33 C32 114.8(5) . . ?
C34 C33 H33 122.6 . . ?
C33 C34 S2 108.8(4) . . ?
C33 C34 C35 127.2(5) . . ?
C35 C34 S2 124.0(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 118.7 . . ?
C35 C36 C37 122.6(5) . . ?
C37 C36 H36 118.7 . . ?
N1 C37 C36 120.8(5) . . ?
N1 C37 C38 120.4(5) . . ?
C36 C37 C38 118.6(5) . . ?
C39 C38 C37 115.6(5) . . ?
C39 C38 C42 125.2(5) . . ?
C42 C38 C37 118.8(5) . . ?
C38 C39 C40 119.1(5) . . ?
C38 C39 C47 122.3(5) . . ?
C40 C39 C47 118.5(5) . . ?
N2 C40 C39 122.6(5) . . ?
N2 C40 C41 113.6(5) . . ?
C39 C40 C41 123.7(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 108.3 . . ?
C38 C42 H42B 108.3 . . ?
C38 C42 C43 115.8(4) . . ?
H42A C42 H42B 107.4 . . ?
C43 C42 H42A 108.4 . . ?
C43 C42 H42B 108.3 . . ?
C42 C43 H43A 108.2 . . ?
C42 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 C42 116.5(5) . . ?
C44 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C43 C44 H44 115.6 . . ?
C43 C44 C45 119.1(5) . . ?
C43 C44 C48 119.7(5) . . ?
C45 C44 H44 115.6 . . ?
C45 C44 C48 59.9(4) . . ?
C48 C44 H44 115.6 . . ?
C44 C45 H45 114.9 . . ?
C44 C45 C48 61.2(4) . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 114.9 . . ?
C46 C45 C48 120.7(5) . . ?
C48 C45 H45 114.9 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C45 C46 C47 109.5(4) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.8 . . ?
C39 C47 C46 116.2(5) . . ?
C39 C47 H47A 108.2 . . ?
C39 C47 H47B 108.3 . . ?
C46 C47 H47A 108.2 . . ?
C46 C47 H47B 108.2 . . ?
H47A C47 H47B 107.4 . . ?
C44 C48 H48 115.0 . . ?
C45 C48 C44 58.8(4) . . ?
C45 C48 H48 115.0 . . ?
C49 C48 C44 121.8(5) . . ?
C49 C48 C45 119.8(5) . . ?
C49 C48 H48 115.0 . . ?
O3 C49 H49A 110.7 . . ?
O3 C49 H49B 110.7 . . ?
C48 C49 O3 105.2(4) . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
O2 C50 H50A 109.5 . . ?
O2 C50 H50B 109.5 . . ?
O2 C50 H50C 109.4 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 H51A 109.4 . . ?
O1 C51 H51B 109.6 . . ?
O1 C51 H51C 109.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C52 H52A 109.5 . . ?
O1 C52 H52B 109.5 . . ?
O1 C52 H52C 109.4 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
S1 C27 C28 C29 7.2(6) . . . . ?
S1 C30 C31 S2 167.0(3) . . . . ?
S1 C30 C31 C32 -8.5(8) . . . . ?
S2 C31 C32 C33 4.6(6) . . . . ?
S2 C34 C35 C36 -0.8(7) . . . . ?
O1 C4 C5 C6 -178.9(4) . . . . ?
O2 C18 C19 C20 -178.3(5) . . . . ?
N1 N2 C40 C39 -4.6(7) . . . . ?
N1 N2 C40 C41 178.1(4) . . . . ?
N1 C37 C38 C39 9.7(7) . . . . ?
N1 C37 C38 C42 -177.5(5) . . . . ?
N2 N1 C37 C36 178.1(4) . . . . ?
N2 N1 C37 C38 -6.9(7) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C1 C7 C8 C9 -11.1(8) . . . . ?
C1 C7 C8 C21 165.0(5) . . . . ?
C1 C7 C15 C16 -32.5(7) . . . . ?
C1 C7 C15 C20 143.3(5) . . . . ?
C2 C1 C6 C5 3.8(7) . . . . ?
C2 C1 C7 C8 -49.3(7) . . . . ?
C2 C1 C7 C15 131.4(4) . . . . ?
C2 C3 C4 O1 -179.8(4) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C1 -2.6(7) . . . . ?
C6 C1 C2 C3 -2.2(7) . . . . ?
C6 C1 C7 C8 130.0(6) . . . . ?
C6 C1 C7 C15 -49.3(7) . . . . ?
C7 C1 C2 C3 177.2(4) . . . . ?
C7 C1 C6 C5 -175.5(5) . . . . ?
C7 C8 C9 C10 -47.4(7) . . . . ?
C7 C8 C9 C14 135.2(6) . . . . ?
C7 C8 C21 C22 138.5(5) . . . . ?
C7 C8 C21 C26 -41.7(8) . . . . ?
C7 C15 C16 C17 179.3(5) . . . . ?
C7 C15 C20 C19 -177.6(5) . . . . ?
C8 C7 C15 C16 148.2(6) . . . . ?
C8 C7 C15 C20 -36.0(8) . . . . ?
C8 C9 C10 C11 -179.8(5) . . . . ?
C8 C9 C14 C13 -178.1(5) . . . . ?
C8 C21 C22 C23 177.5(4) . . . . ?
C8 C21 C26 C25 -177.2(5) . . . . ?
C9 C8 C21 C22 -45.2(6) . . . . ?
C9 C8 C21 C26 134.6(5) . . . . ?
C9 C10 C11 C12 3.1(8) . . . . ?
C10 C9 C14 C13 4.5(8) . . . . ?
C10 C11 C12 C13 -5.8(8) . . . . ?
C11 C12 C13 C14 7.9(8) . . . . ?
C12 C13 C14 C9 -7.1(8) . . . . ?
C14 C9 C10 C11 -2.4(8) . . . . ?
C15 C7 C8 C9 168.1(5) . . . . ?
C15 C7 C8 C21 -15.8(8) . . . . ?
C15 C16 C17 C18 -5.4(8) . . . . ?
C16 C15 C20 C19 -1.4(8) . . . . ?
C16 C17 C18 O2 179.5(5) . . . . ?
C16 C17 C18 C19 5.6(8) . . . . ?
C17 C18 C19 C20 -3.9(8) . . . . ?
C18 C19 C20 C15 1.8(8) . . . . ?
C20 C15 C16 C17 3.2(8) . . . . ?
C21 C8 C9 C10 136.2(5) . . . . ?
C21 C8 C9 C14 -41.2(7) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C22 C21 C26 C25 2.6(7) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C22 C23 C24 C27 -175.7(4) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C23 C24 C27 S1 2.0(7) . . . . ?
C23 C24 C27 C28 -171.8(5) . . . . ?
C24 C25 C26 C21 -1.2(8) . . . . ?
C24 C27 C28 C29 -178.3(5) . . . . ?
C25 C24 C27 S1 -174.5(4) . . . . ?
C25 C24 C27 C28 11.7(8) . . . . ?
C26 C21 C22 C23 -2.3(7) . . . . ?
C27 S1 C30 C29 0.2(4) . . . . ?
C27 S1 C30 C31 176.1(4) . . . . ?
C27 C24 C25 C26 175.9(5) . . . . ?
C27 C28 C29 C30 -7.4(7) . . . . ?
C28 C29 C30 S1 3.5(5) . . . . ?
C28 C29 C30 C31 -171.6(5) . . . . ?
C29 C30 C31 S2 -18.2(7) . . . . ?
C29 C30 C31 C32 166.3(6) . . . . ?
C30 S1 C27 C24 -179.2(4) . . . . ?
C30 S1 C27 C28 -3.9(4) . . . . ?
C30 C31 C32 C33 -179.6(5) . . . . ?
C31 S2 C34 C33 -1.4(4) . . . . ?
C31 S2 C34 C35 -178.1(4) . . . . ?
C31 C32 C33 C34 -6.0(7) . . . . ?
C32 C33 C34 S2 4.2(5) . . . . ?
C32 C33 C34 C35 -179.1(5) . . . . ?
C33 C34 C35 C36 -176.9(5) . . . . ?
C34 S2 C31 C30 -178.3(4) . . . . ?
C34 S2 C31 C32 -1.9(4) . . . . ?
C34 C35 C36 C37 -179.4(5) . . . . ?
C35 C36 C37 N1 7.9(8) . . . . ?
C35 C36 C37 C38 -167.2(5) . . . . ?
C36 C37 C38 C39 -175.2(5) . . . . ?
C36 C37 C38 C42 -2.3(7) . . . . ?
C37 N1 N2 C40 4.3(7) . . . . ?
C37 C38 C39 C40 -9.7(7) . . . . ?
C37 C38 C39 C47 173.1(5) . . . . ?
C37 C38 C42 C43 -86.3(6) . . . . ?
C38 C39 C40 N2 7.8(8) . . . . ?
C38 C39 C40 C41 -175.1(5) . . . . ?
C38 C39 C47 C46 -46.2(7) . . . . ?
C38 C42 C43 C44 -23.8(8) . . . . ?
C39 C38 C42 C43 85.7(7) . . . . ?
C40 C39 C47 C46 136.6(5) . . . . ?
C42 C38 C39 C40 177.9(5) . . . . ?
C42 C38 C39 C47 0.8(8) . . . . ?
C42 C43 C44 C45 -57.0(7) . . . . ?
C42 C43 C44 C48 -127.0(6) . . . . ?
C43 C44 C45 C46 1.4(8) . . . . ?
C43 C44 C45 C48 -109.5(5) . . . . ?
C43 C44 C48 C45 108.5(6) . . . . ?
C43 C44 C48 C49 0.6(8) . . . . ?
C44 C45 C46 C47 91.5(6) . . . . ?
C44 C45 C48 C49 111.3(6) . . . . ?
C44 C48 C49 O3 -89.4(6) . . . . ?
C45 C44 C48 C49 -107.9(6) . . . . ?
C45 C46 C47 C39 -37.5(6) . . . . ?
C45 C48 C49 O3 -159.2(5) . . . . ?
C46 C45 C48 C44 -109.6(6) . . . . ?
C46 C45 C48 C49 1.7(8) . . . . ?
C47 C39 C40 N2 -174.9(5) . . . . ?
C47 C39 C40 C41 2.2(8) . . . . ?
C48 C44 C45 C46 110.9(6) . . . . ?
C48 C45 C46 C47 163.8(5) . . . . ?
C50 O2 C18 C17 16.8(7) . . . . ?
C50 O2 C18 C19 -169.0(4) . . . . ?
C51 O1 C4 C3 -178.2(5) . . . . ?
C51 O1 C4 C5 0.9(6) . . . . ?
C52 O1 C4 C3 144.0(13) . . . . ?
C52 O1 C4 C5 -36.9(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.023 0.250 132.0 33.2 ?
2 0.000 0.023 0.750 132.0 33.2 ?
3 0.500 0.354 0.750 120.5 13.1 ?
4 0.500 0.646 0.250 120.5 13.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.000
_oxdiff_exptl_absorpt_empirical_full_min 1.000
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4807 1607 15854 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.5193 1523 15854 nmt -1.0026 0.0001 0.0026 -0.0011 1.0043 -0.0015 -0.0016
0.0017 -1.0044

_twin_special_details            
;
Component 2 rotated by 179.9361° 
 around [-0.00 1.00 0.00] (reciprocal) or [-0.00 1.00 -0.00] (direct)
;
