# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_tx5685_sq
_database_code_depnum_ccdc_archive 'CCDC 2204277'
loop_
_audit_author_name
_audit_author_address
SO-TBU
;Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H49 N O2 S'
_chemical_formula_sum            'C55 H49 N O2 S'
_chemical_formula_weight         788.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOS
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                   29.9940(9)
_cell_length_b                   6.1565(2)
_cell_length_c                   25.4880(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.326(3)
_cell_angle_gamma                90
_cell_volume                     4516.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    170.00(13)
_cell_measurement_theta_max      73.3770
_cell_measurement_theta_min      3.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29090
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.399
_diffrn_reflns_theta_min         3.071
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  26.00   0.50    1.00    --  -47.20  38.00 -90.00  132
  2  ω    -34.00  26.00   0.50    1.00    --  -47.20  98.00  16.00  120
  3  ω    -69.00 -36.00   0.50    1.00    --  -47.20  98.00  16.00   66
  4  ω     -9.00  18.00   0.50    1.00    --   47.20 -19.00 -30.00   54
  5  ω    -18.00  40.00   0.50    1.00    --   47.20 -98.00 -89.00  116
  6  ω     58.00 104.00   0.50    5.00    --  103.25 -98.00 -89.00   92
  7  ω     79.00 106.00   0.50    5.00    --  103.25 -77.00 -60.00   54
  8  ω     80.00 106.00   0.50    5.00    --  103.25 -94.00 -30.00   52
  9  ω     37.00  75.00   0.50    5.00    --  103.25 -61.00  90.00   76
 10  ω     33.00  58.00   0.50    5.00    --  103.25 -94.00 -30.00   50
 11  ω     32.00  74.00   0.50    5.00    --  103.25 -77.00 -60.00   84
 12  ω     99.00 146.00   0.50    5.00    --  103.25  15.00 -60.00   94
 13  ω     97.00 169.00   0.50    5.00    --  103.25  45.00   0.00  144
 14  ω    111.00 169.00   0.50    5.00    --  103.25  98.00  16.00  116
 15  ω     99.00 169.00   0.50    5.00    --  103.25  61.00 -30.00  140
 16  ω    -67.00 -34.00   0.50    5.00    --  -99.00  61.00 -30.00   66
 17  ω    -61.00 -36.00   0.50    5.00    --  -99.00  61.00 -60.00   50
 18  ω    -68.00 -41.00   0.50    5.00    --  -99.00  98.00  16.00   54
 19  ω    -95.00 -13.00   0.50    1.00    --  -47.20 125.00  30.00  164
 20  ω    -96.00 -49.00   0.50    5.00    --  -99.00  77.00  30.00   94
 21  ω    -94.00 -30.00   0.50    5.00    --  -99.00  77.00-150.00  128
 22  ω    -66.00 -26.00   0.50    5.00    --  -99.00  61.00-180.00   80
 23  ω   -113.00 -74.00   0.50    1.00    --  -47.20-125.00  60.00   78
 24  ω   -167.00-105.00   0.50    5.00    --  -99.00 -98.00 -89.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0298160000
_diffrn_orient_matrix_UB_12      0.1900038000
_diffrn_orient_matrix_UB_13      0.0104817000
_diffrn_orient_matrix_UB_21      -0.0439965000
_diffrn_orient_matrix_UB_22      -0.1403385000
_diffrn_orient_matrix_UB_23      -0.0202164000
_diffrn_orient_matrix_UB_31      0.0062912000
_diffrn_orient_matrix_UB_32      -0.0824444000
_diffrn_orient_matrix_UB_33      0.0587286000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7232
_reflns_number_total             8891
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.1013
_refine_ls_restrained_S_all      1.052
_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)+(0.1185P)²+10.0389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.2812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55A-C52 = C55-C52 = C54A-C52 = C54-C52 = C53A-C52 = C53-C52
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C53A \\sim C55A \\sim C54A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C54A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C29(H29), C31(H31), C32(H32),
  C35(H35), C36(H36), C38(H38), C39(H39), C47(H47), C48(H48), C50(H50), C51(H51)
5.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C53A(H53D,H53E,H53F), C55A(H55D,H55E,H55F), C54A(H54D,H54E,H54F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.75975(4) -0.01056(18) 0.51734(4) 0.0514(3) Uani 1 1 d . . . . .
O1 O 0.77421(12) 0.0995(6) 0.56904(11) 0.0671(9) Uani 1 1 d . . . . .
O2 O 0.71650(10) -0.1219(6) 0.50435(12) 0.0613(8) Uani 1 1 d . . . . .
N1 N 0.74509(11) 0.2830(6) 0.27158(12) 0.0512(8) Uani 1 1 d . . . . .
C1 C 0.80309(13) -0.1940(7) 0.51328(14) 0.0457(8) Uani 1 1 d . . . . .
C2 C 0.81759(14) -0.3325(7) 0.55951(15) 0.0503(9) Uani 1 1 d . . . . .
H2 H 0.807062 -0.308384 0.590025 0.060 Uiso 1 1 calc R U . . .
C3 C 0.84658(14) -0.4985(7) 0.55904(15) 0.0514(10) Uani 1 1 d . . . . .
H3 H 0.853777 -0.597588 0.587736 0.062 Uiso 1 1 calc R U . . .
C4 C 0.86616(15) -0.5226(8) 0.51488(16) 0.0545(10) Uani 1 1 d . . . . .
C5 C 0.89847(18) -0.6915(9) 0.51567(19) 0.0694(13) Uani 1 1 d . . . . .
H5 H 0.903388 -0.798714 0.542379 0.083 Uiso 1 1 calc R U . . .
C6 C 0.9225(2) -0.6972(12) 0.4772(2) 0.0881(18) Uani 1 1 d . . . . .
H6 H 0.943408 -0.809107 0.477624 0.106 Uiso 1 1 calc R U . . .
C7 C 0.9155(2) -0.5346(11) 0.4374(2) 0.0849(18) Uani 1 1 d . . . . .
H7 H 0.933251 -0.534552 0.412834 0.102 Uiso 1 1 calc R U . . .
C8 C 0.88318(16) -0.3770(10) 0.43407(18) 0.0697(14) Uani 1 1 d . . . . .
H8 H 0.879280 -0.270611 0.407250 0.084 Uiso 1 1 calc R U . . .
C9 C 0.85528(14) -0.3712(8) 0.47062(15) 0.0526(10) Uani 1 1 d . . . . .
C10 C 0.81879(14) -0.2151(7) 0.46742(14) 0.0481(9) Uani 1 1 d . . . . .
C11 C 0.79643(14) -0.0908(7) 0.41659(14) 0.0497(9) Uani 1 1 d . . . . .
C12 C 0.79845(15) -0.1687(8) 0.36635(16) 0.0555(10) Uani 1 1 d . . . . .
H12 H 0.811642 -0.304009 0.364247 0.067 Uiso 1 1 calc R U . . .
C13 C 0.78063(15) -0.0447(8) 0.31796(16) 0.0551(10) Uani 1 1 d . . . . .
H13 H 0.782693 -0.098573 0.284628 0.066 Uiso 1 1 calc R U . . .
C14 C 0.76087(14) 0.1494(7) 0.31996(15) 0.0497(9) Uani 1 1 d . . . . .
C15 C 0.75383(14) 0.2305(7) 0.36959(15) 0.0511(9) Uani 1 1 d . . . . .
C16 C 0.77029(14) 0.1007(7) 0.41790(15) 0.0484(9) Uani 1 1 d . . . . .
C17 C 0.75724(14) 0.1753(7) 0.46443(15) 0.0502(9) Uani 1 1 d . . . . .
C18 C 0.73321(16) 0.3616(7) 0.46529(16) 0.0544(10) Uani 1 1 d . . . . .
H18 H 0.725640 0.402193 0.496872 0.065 Uiso 1 1 calc R U . . .
C19 C 0.71983(17) 0.4926(8) 0.41842(17) 0.0590(11) Uani 1 1 d . . . . .
H19 H 0.704449 0.623357 0.419005 0.071 Uiso 1 1 calc R U . . .
C20 C 0.72978(15) 0.4248(7) 0.37184(16) 0.0534(10) Uani 1 1 d . . . . .
H20 H 0.720306 0.510144 0.340568 0.064 Uiso 1 1 calc R U . . .
C21 C 0.77866(14) 0.3977(7) 0.25388(15) 0.0481(9) Uani 1 1 d . . . . .
C22 C 0.82470(14) 0.4018(8) 0.28497(16) 0.0544(10) Uani 1 1 d . . . . .
H22 H 0.833267 0.326063 0.317863 0.065 Uiso 1 1 calc R U . . .
C23 C 0.85795(14) 0.5138(8) 0.26873(16) 0.0574(11) Uani 1 1 d . . . . .
H23 H 0.888506 0.513270 0.290681 0.069 Uiso 1 1 calc R U . . .
C24 C 0.84636(13) 0.6297(7) 0.21915(15) 0.0481(9) Uani 1 1 d . . . . .
C25 C 0.80016(13) 0.6272(7) 0.18906(15) 0.0474(9) Uani 1 1 d . . . . .
H25 H 0.791722 0.706158 0.156660 0.057 Uiso 1 1 calc R U . . .
C26 C 0.76555(13) 0.5146(7) 0.20397(14) 0.0456(9) Uani 1 1 d . . . . .
C27 C 0.71566(13) 0.5225(7) 0.16801(15) 0.0473(9) Uani 1 1 d . . . . .
C28 C 0.68364(14) 0.3773(7) 0.18957(15) 0.0496(9) Uani 1 1 d . . . . .
C29 C 0.63782(14) 0.3492(8) 0.15947(17) 0.0559(10) Uani 1 1 d . . . . .
H29 H 0.627386 0.423979 0.126578 0.067 Uiso 1 1 calc R U . . .
C30 C 0.60650(15) 0.2169(9) 0.17518(19) 0.0625(11) Uani 1 1 d . . . . .
C31 C 0.62237(16) 0.1175(9) 0.22649(19) 0.0670(13) Uani 1 1 d . . . . .
H31 H 0.601932 0.034139 0.239568 0.080 Uiso 1 1 calc R U . . .
C32 C 0.66734(15) 0.1405(8) 0.25772(17) 0.0597(11) Uani 1 1 d . . . . .
H32 H 0.677148 0.069504 0.291212 0.072 Uiso 1 1 calc R U . . .
C33 C 0.69881(14) 0.2688(7) 0.24019(15) 0.0510(9) Uani 1 1 d . . . . .
C34 C 0.88299(13) 0.7397(7) 0.19987(14) 0.0470(9) Uani 1 1 d . . . . .
C35 C 0.92533(14) 0.6421(8) 0.20532(16) 0.0524(10) Uani 1 1 d . . . . .
H35 H 0.931484 0.507873 0.222598 0.063 Uiso 1 1 calc R U . . .
C36 C 0.95901(14) 0.7400(7) 0.18553(16) 0.0512(9) Uani 1 1 d . . . . .
H36 H 0.987274 0.669694 0.189943 0.061 Uiso 1 1 calc R U . . .
C37 C 0.95174(13) 0.9385(7) 0.15949(14) 0.0458(9) Uani 1 1 d . . . . .
C38 C 0.90945(14) 1.0389(7) 0.15475(16) 0.0518(10) Uani 1 1 d . . . . .
H38 H 0.903538 1.174281 0.138060 0.062 Uiso 1 1 calc R U . . .
C39 C 0.87567(14) 0.9403(8) 0.17456(15) 0.0513(10) Uani 1 1 d . . . . .
H39 H 0.847534 1.011053 0.170668 0.062 Uiso 1 1 calc R U . . .
C40 C 0.99018(14) 1.0481(8) 0.13903(16) 0.0525(10) Uani 1 1 d . . . . .
C41 C 1.02370(17) 1.1631(9) 0.1868(2) 0.0711(13) Uani 1 1 d . . . . .
H41A H 1.006965 1.265796 0.202370 0.107 Uiso 1 1 calc R U . . .
H41B H 1.046818 1.237996 0.174174 0.107 Uiso 1 1 calc R U . . .
H41C H 1.038521 1.058315 0.213992 0.107 Uiso 1 1 calc R U . . .
C42 C 1.01719(18) 0.8788(9) 0.1171(2) 0.0729(14) Uani 1 1 d . . . . .
H42A H 1.033571 0.785639 0.146437 0.109 Uiso 1 1 calc R U . . .
H42B H 1.039013 0.949948 0.101652 0.109 Uiso 1 1 calc R U . . .
H42C H 0.996043 0.793727 0.089492 0.109 Uiso 1 1 calc R U . . .
C43 C 0.96965(16) 1.2124(8) 0.09362(19) 0.0633(12) Uani 1 1 d . . . . .
H43A H 0.947032 1.141577 0.064379 0.095 Uiso 1 1 calc R U . . .
H43B H 0.993991 1.270554 0.080090 0.095 Uiso 1 1 calc R U . . .
H43C H 0.955055 1.328130 0.107904 0.095 Uiso 1 1 calc R U . . .
C44 C 0.71473(16) 0.4379(9) 0.11043(15) 0.0610(12) Uani 1 1 d . . . . .
H44A H 0.733413 0.530707 0.094901 0.092 Uiso 1 1 calc R U . . .
H44B H 0.683329 0.437927 0.087361 0.092 Uiso 1 1 calc R U . . .
H44C H 0.726881 0.292770 0.113368 0.092 Uiso 1 1 calc R U . . .
C45 C 0.69842(16) 0.7566(8) 0.1634(2) 0.0703(13) Uani 1 1 d . . . . .
H45A H 0.699347 0.810264 0.199054 0.105 Uiso 1 1 calc R U . . .
H45B H 0.667084 0.762165 0.140211 0.105 Uiso 1 1 calc R U . . .
H45C H 0.717975 0.844810 0.148025 0.105 Uiso 1 1 calc R U . . .
C46 C 0.55865(16) 0.1824(9) 0.1399(2) 0.0672(12) Uani 1 1 d . . . . .
C47 C 0.5364(2) -0.0166(11) 0.1398(3) 0.101(2) Uani 1 1 d . . . . .
H47 H 0.551996 -0.128346 0.162125 0.121 Uiso 1 1 calc R U . . .
C48 C 0.4917(2) -0.0506(12) 0.1071(3) 0.117(3) Uani 1 1 d . . . . .
H48 H 0.477536 -0.184179 0.108516 0.141 Uiso 1 1 calc R U . . .
C49 C 0.46730(19) 0.1084(10) 0.0724(3) 0.0905(18) Uani 1 1 d . . . . .
C50 C 0.48972(19) 0.3027(10) 0.0725(3) 0.0893(18) Uani 1 1 d . . . . .
H50 H 0.474301 0.413930 0.049903 0.107 Uiso 1 1 calc R U . . .
C51 C 0.53435(17) 0.3391(9) 0.1050(2) 0.0752(14) Uani 1 1 d . . . . .
H51 H 0.548304 0.472703 0.103258 0.090 Uiso 1 1 calc R U . . .
C52 C 0.4174(2) 0.0716(10) 0.0387(3) 0.106(2) Uani 1 1 d D U . . .
C53 C 0.3846(5) 0.167(4) 0.0694(8) 0.152(6) Uani 0.613(19) 1 d D U P A 1
H53A H 0.382930 0.069602 0.098231 0.228 Uiso 0.613(19) 1 calc R U P A 1
H53B H 0.354235 0.184601 0.044452 0.228 Uiso 0.613(19) 1 calc R U P A 1
H53C H 0.396228 0.304963 0.084587 0.228 Uiso 0.613(19) 1 calc R U P A 1
C54 C 0.4066(6) -0.1687(16) 0.0291(8) 0.097(5) Uani 0.613(19) 1 d D U P A 1
H54A H 0.426132 -0.229464 0.008690 0.145 Uiso 0.613(19) 1 calc R U P A 1
H54B H 0.374639 -0.186554 0.008795 0.145 Uiso 0.613(19) 1 calc R U P A 1
H54C H 0.412365 -0.241945 0.063568 0.145 Uiso 0.613(19) 1 calc R U P A 1
C55 C 0.4093(6) 0.184(3) -0.0175(5) 0.143(7) Uani 0.613(19) 1 d D U P A 1
H55A H 0.421976 0.328651 -0.012252 0.215 Uiso 0.613(19) 1 calc R U P A 1
H55B H 0.376592 0.191908 -0.035336 0.215 Uiso 0.613(19) 1 calc R U P A 1
H55C H 0.424376 0.102716 -0.039697 0.215 Uiso 0.613(19) 1 calc R U P A 1
C53A C 0.3899(9) 0.047(6) 0.0821(10) 0.151(10) Uani 0.387(19) 1 d D U P A 2
H53D H 0.398740 -0.085976 0.101966 0.227 Uiso 0.387(19) 1 calc R U P A 2
H53E H 0.357151 0.044109 0.063923 0.227 Uiso 0.387(19) 1 calc R U P A 2
H53F H 0.396756 0.167420 0.106947 0.227 Uiso 0.387(19) 1 calc R U P A 2
C55A C 0.3894(6) 0.268(3) 0.0131(12) 0.113(7) Uani 0.387(19) 1 d D U P A 2
H55D H 0.390114 0.374599 0.040839 0.170 Uiso 0.387(19) 1 calc R U P A 2
H55E H 0.357815 0.225378 -0.003807 0.170 Uiso 0.387(19) 1 calc R U P A 2
H55F H 0.402411 0.328880 -0.013984 0.170 Uiso 0.387(19) 1 calc R U P A 2
C54A C 0.4120(11) -0.143(3) 0.0073(10) 0.092(7) Uani 0.387(19) 1 d D U P A 2
H54D H 0.425687 -0.129216 -0.022402 0.138 Uiso 0.387(19) 1 calc R U P A 2
H54E H 0.379638 -0.176949 -0.006886 0.138 Uiso 0.387(19) 1 calc R U P A 2
H54F H 0.427389 -0.256493 0.031398 0.138 Uiso 0.387(19) 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 O1 1.436(3) . ?
S1 O2 1.422(3) . ?
S1 C1 1.747(4) . ?
S1 C17 1.754(4) . ?
N1 C14 1.447(5) . ?
N1 C21 1.404(5) . ?
N1 C33 1.397(5) . ?
C1 C2 1.420(5) . ?
C1 C10 1.384(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.344(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.416(6) . ?
C4 C5 1.418(7) . ?
C4 C9 1.428(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.417(6) . ?
C9 C10 1.442(6) . ?
C10 C11 1.492(5) . ?
C11 C12 1.385(5) . ?
C11 C16 1.421(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.421(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.341(6) . ?
C14 C15 1.430(6) . ?
C15 C16 1.434(5) . ?
C15 C20 1.406(6) . ?
C16 C17 1.425(5) . ?
C17 C18 1.358(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.403(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(6) . ?
C21 C26 1.417(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.407(5) . ?
C24 C25 1.382(5) . ?
C24 C34 1.487(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(5) . ?
C26 C27 1.520(5) . ?
C27 C28 1.523(5) . ?
C27 C44 1.550(5) . ?
C27 C45 1.525(6) . ?
C28 C29 1.384(6) . ?
C28 C33 1.410(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(6) . ?
C30 C31 1.401(6) . ?
C30 C46 1.479(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.367(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.397(6) . ?
C34 C35 1.377(6) . ?
C34 C39 1.382(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(6) . ?
C37 C38 1.385(6) . ?
C37 C40 1.548(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.519(6) . ?
C40 C42 1.519(7) . ?
C40 C43 1.530(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.394(8) . ?
C46 C51 1.374(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(9) . ?
C49 C50 1.372(8) . ?
C49 C52 1.518(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.532(9) . ?
C52 C54 1.520(9) . ?
C52 C55 1.549(9) . ?
C52 C53A 1.561(10) . ?
C52 C55A 1.512(9) . ?
C52 C54A 1.529(10) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 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
O1 S1 C1 108.76(19) . . ?
O1 S1 C17 109.5(2) . . ?
O2 S1 O1 117.50(19) . . ?
O2 S1 C1 108.65(19) . . ?
O2 S1 C17 107.24(19) . . ?
C1 S1 C17 104.36(19) . . ?
C21 N1 C14 117.9(3) . . ?
C33 N1 C14 119.1(3) . . ?
C33 N1 C21 122.3(3) . . ?
C2 C1 S1 113.5(3) . . ?
C10 C1 S1 123.1(3) . . ?
C10 C1 C2 123.2(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 C9 120.4(4) . . ?
C5 C4 C9 119.5(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(5) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(5) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C10 118.7(3) . . ?
C8 C9 C4 117.2(4) . . ?
C8 C9 C10 124.0(4) . . ?
C1 C10 C9 116.6(3) . . ?
C1 C10 C11 120.6(4) . . ?
C9 C10 C11 122.7(3) . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 C16 118.5(4) . . ?
C16 C11 C10 121.4(3) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 N1 121.1(4) . . ?
C13 C14 C15 121.4(4) . . ?
C15 C14 N1 117.5(4) . . ?
C14 C15 C16 117.7(4) . . ?
C20 C15 C14 122.6(4) . . ?
C20 C15 C16 119.7(4) . . ?
C11 C16 C15 120.1(4) . . ?
C11 C16 C17 124.7(4) . . ?
C17 C16 C15 115.2(4) . . ?
C16 C17 S1 117.8(3) . . ?
C18 C17 S1 116.5(3) . . ?
C18 C17 C16 123.8(4) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.6 . . ?
C15 C20 H20 118.8 . . ?
C19 C20 C15 122.3(4) . . ?
C19 C20 H20 118.8 . . ?
N1 C21 C26 120.0(3) . . ?
C22 C21 N1 121.0(3) . . ?
C22 C21 C26 119.0(3) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C34 120.6(3) . . ?
C25 C24 C23 116.6(3) . . ?
C25 C24 C34 122.7(3) . . ?
C24 C25 H25 117.8 . . ?
C24 C25 C26 124.4(3) . . ?
C26 C25 H25 117.8 . . ?
C21 C26 C27 122.3(3) . . ?
C25 C26 C21 117.3(3) . . ?
C25 C26 C27 120.3(3) . . ?
C26 C27 C28 112.2(3) . . ?
C26 C27 C44 108.2(3) . . ?
C26 C27 C45 109.4(3) . . ?
C28 C27 C44 107.4(3) . . ?
C28 C27 C45 110.4(3) . . ?
C45 C27 C44 109.2(4) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 C33 117.6(4) . . ?
C33 C28 C27 122.3(3) . . ?
C28 C29 H29 117.9 . . ?
C28 C29 C30 124.2(4) . . ?
C30 C29 H29 117.9 . . ?
C29 C30 C31 116.6(4) . . ?
C29 C30 C46 122.0(4) . . ?
C31 C30 C46 121.4(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(4) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(4) . . ?
C33 C32 H32 119.4 . . ?
N1 C33 C28 120.5(3) . . ?
N1 C33 C32 120.3(4) . . ?
C32 C33 C28 119.2(4) . . ?
C35 C34 C24 120.9(4) . . ?
C35 C34 C39 117.3(4) . . ?
C39 C34 C24 121.8(4) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(4) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(4) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 117.0(3) . . ?
C36 C37 C40 121.1(4) . . ?
C38 C37 C40 121.8(4) . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(4) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 121.5(4) . . ?
C34 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C37 108.7(3) . . ?
C41 C40 C42 108.2(4) . . ?
C41 C40 C43 109.4(4) . . ?
C42 C40 C37 110.4(4) . . ?
C42 C40 C43 108.6(4) . . ?
C43 C40 C37 111.3(3) . . ?
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 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C27 C44 H44A 109.5 . . ?
C27 C44 H44B 109.5 . . ?
C27 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C27 C45 H45A 109.5 . . ?
C27 C45 H45B 109.5 . . ?
C27 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C30 120.6(5) . . ?
C51 C46 C30 122.7(5) . . ?
C51 C46 C47 116.7(5) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.1(6) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.8(6) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C52 121.0(6) . . ?
C50 C49 C48 116.5(5) . . ?
C50 C49 C52 122.4(5) . . ?
C49 C50 H50 118.8 . . ?
C49 C50 C51 122.3(5) . . ?
C51 C50 H50 118.8 . . ?
C46 C51 C50 121.6(5) . . ?
C46 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C49 C52 C53 109.1(8) . . ?
C49 C52 C54 111.6(8) . . ?
C49 C52 C55 109.2(7) . . ?
C49 C52 C53A 104.4(12) . . ?
C49 C52 C54A 111.5(13) . . ?
C53 C52 C55 110.1(11) . . ?
C54 C52 C53 108.5(11) . . ?
C54 C52 C55 108.4(10) . . ?
C55A C52 C49 117.7(9) . . ?
C55A C52 C53A 92.5(15) . . ?
C55A C52 C54A 120.0(15) . . ?
C54A C52 C53A 106.7(17) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53A H53D 109.5 . . ?
C52 C53A H53E 109.5 . . ?
C52 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52 C55A H55D 109.5 . . ?
C52 C55A H55E 109.5 . . ?
C52 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C52 C54A H54D 109.5 . . ?
C52 C54A H54E 109.5 . . ?
C52 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 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 C1 C2 C3 172.0(3) . . . . ?
S1 C1 C10 C9 179.0(3) . . . . ?
S1 C1 C10 C11 -4.7(6) . . . . ?
S1 C17 C18 C19 -164.4(3) . . . . ?
O1 S1 C1 C2 50.8(3) . . . . ?
O1 S1 C1 C10 -134.6(4) . . . . ?
O1 S1 C17 C16 144.3(3) . . . . ?
O1 S1 C17 C18 -50.4(4) . . . . ?
O2 S1 C1 C2 -78.2(3) . . . . ?
O2 S1 C1 C10 96.4(4) . . . . ?
O2 S1 C17 C16 -87.2(4) . . . . ?
O2 S1 C17 C18 78.2(4) . . . . ?
N1 C14 C15 C16 -178.7(3) . . . . ?
N1 C14 C15 C20 4.3(6) . . . . ?
N1 C21 C22 C23 -179.5(4) . . . . ?
N1 C21 C26 C25 179.1(4) . . . . ?
N1 C21 C26 C27 0.3(6) . . . . ?
C1 S1 C17 C16 28.0(4) . . . . ?
C1 S1 C17 C18 -166.7(3) . . . . ?
C1 C2 C3 C4 6.2(6) . . . . ?
C1 C10 C11 C12 -154.6(4) . . . . ?
C1 C10 C11 C16 21.4(6) . . . . ?
C2 C1 C10 C9 -6.9(6) . . . . ?
C2 C1 C10 C11 169.4(4) . . . . ?
C2 C3 C4 C5 176.9(4) . . . . ?
C2 C3 C4 C9 0.0(6) . . . . ?
C3 C4 C5 C6 -170.6(5) . . . . ?
C3 C4 C9 C8 167.0(4) . . . . ?
C3 C4 C9 C10 -9.6(6) . . . . ?
C4 C5 C6 C7 0.7(10) . . . . ?
C4 C9 C10 C1 12.6(6) . . . . ?
C4 C9 C10 C11 -163.6(4) . . . . ?
C5 C4 C9 C8 -10.0(7) . . . . ?
C5 C4 C9 C10 173.4(4) . . . . ?
C5 C6 C7 C8 -3.9(10) . . . . ?
C6 C7 C8 C9 -0.1(10) . . . . ?
C7 C8 C9 C4 7.0(8) . . . . ?
C7 C8 C9 C10 -176.6(5) . . . . ?
C8 C9 C10 C1 -163.7(4) . . . . ?
C8 C9 C10 C11 20.1(7) . . . . ?
C9 C4 C5 C6 6.3(8) . . . . ?
C9 C10 C11 C12 21.5(6) . . . . ?
C9 C10 C11 C16 -162.5(4) . . . . ?
C10 C1 C2 C3 -2.6(6) . . . . ?
C10 C11 C12 C13 -175.0(4) . . . . ?
C10 C11 C16 C15 172.7(4) . . . . ?
C10 C11 C16 C17 -9.3(6) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
C11 C16 C17 S1 -17.5(6) . . . . ?
C11 C16 C17 C18 178.3(4) . . . . ?
C12 C11 C16 C15 -11.3(6) . . . . ?
C12 C11 C16 C17 166.7(4) . . . . ?
C12 C13 C14 N1 176.3(4) . . . . ?
C12 C13 C14 C15 -4.8(6) . . . . ?
C13 C14 C15 C16 2.4(6) . . . . ?
C13 C14 C15 C20 -174.6(4) . . . . ?
C14 N1 C21 C22 -6.9(6) . . . . ?
C14 N1 C21 C26 174.1(4) . . . . ?
C14 N1 C33 C28 -172.6(4) . . . . ?
C14 N1 C33 C32 5.1(6) . . . . ?
C14 C15 C16 C11 5.8(6) . . . . ?
C14 C15 C16 C17 -172.4(4) . . . . ?
C14 C15 C20 C19 174.5(4) . . . . ?
C15 C16 C17 S1 160.6(3) . . . . ?
C15 C16 C17 C18 -3.6(6) . . . . ?
C16 C11 C12 C13 9.0(6) . . . . ?
C16 C15 C20 C19 -2.4(6) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C17 S1 C1 C2 167.6(3) . . . . ?
C17 S1 C1 C10 -17.8(4) . . . . ?
C17 C18 C19 C20 2.6(7) . . . . ?
C18 C19 C20 C15 -1.4(7) . . . . ?
C20 C15 C16 C11 -177.2(4) . . . . ?
C20 C15 C16 C17 4.6(6) . . . . ?
C21 N1 C14 C13 -77.0(5) . . . . ?
C21 N1 C14 C15 104.0(4) . . . . ?
C21 N1 C33 C28 -2.2(6) . . . . ?
C21 N1 C33 C32 175.6(4) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C21 C26 C27 C28 -4.8(5) . . . . ?
C21 C26 C27 C44 -123.1(4) . . . . ?
C21 C26 C27 C45 118.0(4) . . . . ?
C22 C21 C26 C25 0.1(6) . . . . ?
C22 C21 C26 C27 -178.7(4) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C22 C23 C24 C34 -176.1(4) . . . . ?
C23 C24 C25 C26 -1.7(6) . . . . ?
C23 C24 C34 C35 40.4(6) . . . . ?
C23 C24 C34 C39 -141.3(4) . . . . ?
C24 C25 C26 C21 1.0(6) . . . . ?
C24 C25 C26 C27 179.9(4) . . . . ?
C24 C34 C35 C36 177.5(4) . . . . ?
C24 C34 C39 C38 -177.6(4) . . . . ?
C25 C24 C34 C35 -136.8(4) . . . . ?
C25 C24 C34 C39 41.5(6) . . . . ?
C25 C26 C27 C28 176.4(4) . . . . ?
C25 C26 C27 C44 58.1(5) . . . . ?
C25 C26 C27 C45 -60.8(5) . . . . ?
C26 C21 C22 C23 -0.5(7) . . . . ?
C26 C27 C28 C29 -174.3(4) . . . . ?
C26 C27 C28 C33 6.2(6) . . . . ?
C27 C28 C29 C30 178.5(4) . . . . ?
C27 C28 C33 N1 -3.1(6) . . . . ?
C27 C28 C33 C32 179.2(4) . . . . ?
C28 C29 C30 C31 3.9(8) . . . . ?
C28 C29 C30 C46 -176.3(5) . . . . ?
C29 C28 C33 N1 177.4(4) . . . . ?
C29 C28 C33 C32 -0.4(6) . . . . ?
C29 C30 C31 C32 -3.7(8) . . . . ?
C29 C30 C46 C47 146.6(6) . . . . ?
C29 C30 C46 C51 -31.7(8) . . . . ?
C30 C31 C32 C33 1.7(8) . . . . ?
C30 C46 C47 C48 179.9(7) . . . . ?
C30 C46 C51 C50 180.0(6) . . . . ?
C31 C30 C46 C47 -33.7(8) . . . . ?
C31 C30 C46 C51 148.0(6) . . . . ?
C31 C32 C33 N1 -177.3(5) . . . . ?
C31 C32 C33 C28 0.5(7) . . . . ?
C33 N1 C14 C13 93.8(5) . . . . ?
C33 N1 C14 C15 -85.1(5) . . . . ?
C33 N1 C21 C22 -177.4(4) . . . . ?
C33 N1 C21 C26 3.6(6) . . . . ?
C33 C28 C29 C30 -1.9(7) . . . . ?
C34 C24 C25 C26 175.6(4) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C34 C39 C38 0.7(6) . . . . ?
C35 C36 C37 C38 1.2(6) . . . . ?
C35 C36 C37 C40 178.4(4) . . . . ?
C36 C37 C38 C39 -1.2(6) . . . . ?
C36 C37 C40 C41 -81.6(5) . . . . ?
C36 C37 C40 C42 37.0(5) . . . . ?
C36 C37 C40 C43 157.7(4) . . . . ?
C37 C38 C39 C34 0.3(6) . . . . ?
C38 C37 C40 C41 95.4(5) . . . . ?
C38 C37 C40 C42 -145.9(4) . . . . ?
C38 C37 C40 C43 -25.2(6) . . . . ?
C39 C34 C35 C36 -0.8(6) . . . . ?
C40 C37 C38 C39 -178.4(4) . . . . ?
C44 C27 C28 C29 -55.4(5) . . . . ?
C44 C27 C28 C33 125.0(4) . . . . ?
C45 C27 C28 C29 63.5(5) . . . . ?
C45 C27 C28 C33 -116.0(5) . . . . ?
C46 C30 C31 C32 176.5(5) . . . . ?
C46 C47 C48 C49 1.3(14) . . . . ?
C47 C46 C51 C50 1.6(9) . . . . ?
C47 C48 C49 C50 -0.7(13) . . . . ?
C47 C48 C49 C52 -177.2(8) . . . . ?
C48 C49 C50 C51 0.5(12) . . . . ?
C48 C49 C52 C53 95.3(13) . . . . ?
C48 C49 C52 C54 -24.5(14) . . . . ?
C48 C49 C52 C55 -144.3(11) . . . . ?
C48 C49 C52 C53A 64.3(17) . . . . ?
C48 C49 C52 C55A 164.9(16) . . . . ?
C48 C49 C52 C54A -50.6(16) . . . . ?
C49 C50 C51 C46 -1.1(11) . . . . ?
C50 C49 C52 C53 -81.0(13) . . . . ?
C50 C49 C52 C54 159.2(11) . . . . ?
C50 C49 C52 C55 39.4(12) . . . . ?
C50 C49 C52 C53A -112.0(16) . . . . ?
C50 C49 C52 C55A -11.4(17) . . . . ?
C50 C49 C52 C54A 133.1(14) . . . . ?
C51 C46 C47 C48 -1.7(11) . . . . ?
C52 C49 C50 C51 177.0(7) . . . . ?

_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 2.204
_oxdiff_exptl_absorpt_empirical_full_min 0.527
