# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2024

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

data_exp_971_md-108
_audit_block_doi                 10.5517/ccdc.csd.cc2fxzjw
_database_code_depnum_ccdc_archive 'CCDC 2262179'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.mtchem.2023.101836 2023
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2022-01-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H19 N O2 S)'
_chemical_formula_sum            'C60 H38 N2 O4 S2'
_chemical_formula_weight         915.04
_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                   9.3617(2)
_cell_length_b                   11.53320(10)
_cell_length_c                   24.0179(2)
_cell_angle_alpha                83.4880(10)
_cell_angle_beta                 80.9190(10)
_cell_angle_gamma                82.6190(10)
_cell_volume                     2527.99(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19270
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.4260
_cell_measurement_theta_min      3.9060
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31656
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.976
_diffrn_reflns_theta_min         3.744
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  64.00   0.50    1.50    --    0.00  37.00 -90.00   68
  2  ω    -46.00 -20.00   0.50    1.50    --    0.00 -37.00 -60.00   52
  3  ω     34.00  87.00   0.50    1.50    --    0.00  37.00 120.00  106
  4  ω    -19.00  26.00   0.50    1.50    --    0.00  37.00 -90.00   90
  5  ω    -88.00  13.00   0.50    1.50    --    0.00 -57.00 -90.00  202
  6  ω    -11.00  23.00   0.50    1.50    --    0.00 -19.00  30.00   68
  7  ω    -88.00  15.00   0.50    1.50    --    0.00 -57.00  30.00  206
  8  ω     72.00 101.00   0.50    6.00    --  107.20 -82.00  30.00   58
  9  ω     38.00  64.00   0.50    6.00    --  107.20 -82.00  30.00   52
 10  ω     18.00 134.00   0.50    6.00    --  107.20 -15.00 -60.00  232
 11  ω     25.00 127.00   0.50    6.00    --  107.20 -30.00-150.00  204
 12  ω    106.00 132.00   0.50    6.00    --  107.20 -61.00  30.00   52
 13  ω     80.00 106.00   0.50    6.00    --  107.20 -82.00  60.00   52
 14  ω     48.00 139.00   0.50    6.00    --  107.20 -82.00-120.00  182
 15  ω     98.00 123.00   0.50    6.00    --  107.20 -82.00 -30.00   50
 16  ω     65.00 139.00   0.50    6.00    --  107.20 -82.00 -60.00  148
 17  ω    100.00 190.00   0.50    6.00    --  107.20  82.00  90.00  180
 18  ω     80.00 189.00   0.50    6.00    --  107.20  15.00-150.00  218
 19  ω     33.00 139.00   0.50    6.00    --  107.20 -82.00  90.00  212
 20  ω     80.00 133.00   0.50    6.00    --  107.20 -15.00 150.00  106
 21  ω    108.00 138.00   0.50    6.00    --  107.20  61.00 120.00   60
 22  ω     36.00  61.00   0.50    6.00    --  107.20 -30.00 120.00   50
 23  ω     64.00 117.00   0.50    6.00    --  107.20 -30.00 120.00  106
 24  ω     30.00 131.00   0.50    6.00    --  107.20 -61.00 -60.00  202
 25  ω     20.00 129.00   0.50    6.00    --  107.20 -61.00  90.00  218
 26  ω     87.00 113.00   0.50    6.00    --  107.20 -82.00-180.00   52
 27  ω     48.00  73.00   0.50    6.00    --  107.20 -15.00 150.00   50
 28  ω     85.00 137.00   0.50    6.00    --  107.20 -82.00 150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0610401000
_diffrn_orient_matrix_UB_12      -0.0286543000
_diffrn_orient_matrix_UB_13      0.0565232000
_diffrn_orient_matrix_UB_21      -0.1207737000
_diffrn_orient_matrix_UB_22      0.0878089000
_diffrn_orient_matrix_UB_23      0.0278917000
_diffrn_orient_matrix_UB_31      -0.0990814000
_diffrn_orient_matrix_UB_32      -0.0988739000
_diffrn_orient_matrix_UB_33      0.0168822000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9744
_reflns_number_total             10679
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00036(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+1.0657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(S2B)=Sof(S1B)=Sof(C27B)=Sof(C28B)=Sof(H28B)=Sof(C30B)=Sof(H30B)=Sof(C29B)=
 Sof(H29B)=Sof(C57B)=Sof(C60B)=Sof(H60B)=Sof(C59B)=Sof(H59B)=Sof(C58B)=
 Sof(H58B)=1-FVAR(1)
 Sof(S1A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C28A)=Sof(H28A)=
 Sof(C27A)=Sof(S2A)=Sof(C57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=
 Sof(H60A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4A), C34(H34), C42(H42), C52(H52), C11(H11), C6(H6), C12(H12),
 C45(H45), C15(H15), C9(H9), C48(H48), C41(H41), C36(H36), C37(H37), C39(H39),
 C46(H46), C55(H55), C40(H40), C10(H10), C16(H16), C47(H47), C22(H22), C18(H18),
  C25(H25), C53(H53), C17(H17), C54(H54), C23(H23), C24(H24), C29A(H29A),
 C30A(H30A), C28B(H28B), C28A(H28A), C30B(H30B), C29B(H29B), C60B(H60B),
 C59B(H59B), C58B(H58B), C58A(H58A), C59A(H59A), C60A(H60A)
3.b Idealised tetrahedral OH refined as rotating group:
 O4(H4), O2(H2)
;
_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
S2B S 0.56602(11) 0.27624(11) 0.81588(6) 0.0304(3) Uani 0.442(2) 1 d . . P A 2
S1B S 0.25692(11) 0.60070(9) 0.89345(7) 0.0398(3) Uani 0.442(2) 1 d . . P A 2
O4 O 1.52616(12) 1.27865(9) 0.42745(4) 0.0319(2) Uani 1 1 d . . . . .
H4 H 1.583665 1.330207 0.423472 0.048 Uiso 1 1 calc R U . . .
O1 O 1.30208(12) 1.55287(9) 0.58797(4) 0.0325(2) Uani 1 1 d . . . . .
S1A S 0.19073(18) 0.77761(13) 0.97465(5) 0.0749(5) Uani 0.558(2) 1 d . . P A 1
O2 O 1.30060(13) 1.54414(10) 0.49528(4) 0.0390(3) Uani 1 1 d . . . . .
H2 H 1.355622 1.597293 0.492224 0.058 Uiso 1 1 calc R U . . .
O3 O 1.52789(13) 1.29255(10) 0.51978(4) 0.0399(3) Uani 1 1 d . . . . .
N1 N 1.08853(16) 1.35005(12) 0.46990(5) 0.0369(3) Uani 1 1 d . . . . .
N2 N 1.32930(17) 1.06758(12) 0.40685(6) 0.0415(3) Uani 1 1 d . . . . .
C43 C 0.90772(14) 0.61903(11) 0.74184(6) 0.0242(3) Uani 1 1 d . . . . .
C50 C 0.72132(15) 0.46482(11) 0.81014(5) 0.0242(3) Uani 1 1 d . . . . .
C49 C 0.66235(14) 0.55901(11) 0.77489(5) 0.0238(3) Uani 1 1 d . . . . .
C44 C 0.75564(14) 0.63735(11) 0.74040(5) 0.0237(3) Uani 1 1 d . . . . .
C2 C 1.16170(14) 1.41895(11) 0.55894(6) 0.0245(3) Uani 1 1 d . . . . .
C56 C 0.96598(14) 0.52273(11) 0.77630(6) 0.0245(3) Uani 1 1 d . . . . .
C7 C 0.88697(15) 1.20238(12) 0.72278(6) 0.0259(3) Uani 1 1 d . . . . .
H7 H 0.864263 1.197122 0.762896 0.031 Uiso 1 1 calc R U . . .
C51 C 0.87282(15) 0.44582(11) 0.81120(6) 0.0246(3) Uani 1 1 d . . . . .
C4 C 1.11443(14) 1.37899(11) 0.61303(6) 0.0252(3) Uani 1 1 d . . . . .
H4A H 1.152270 1.413993 0.640708 0.030 Uiso 1 1 calc R U . . .
C21 C 0.54707(15) 0.77670(12) 0.88136(6) 0.0264(3) Uani 1 1 d . . . . .
C5 C 1.01636(14) 1.29232(11) 0.63629(6) 0.0242(3) Uani 1 1 d . . . . .
C26 C 0.64726(15) 0.84491(12) 0.84463(6) 0.0256(3) Uani 1 1 d . . . . .
C8 C 0.82371(14) 1.13157(12) 0.69203(6) 0.0251(3) Uani 1 1 d . . . . .
C3 C 1.12047(15) 1.38032(12) 0.50978(6) 0.0269(3) Uani 1 1 d . . . . .
C35 C 1.26924(14) 1.01629(12) 0.57264(6) 0.0253(3) Uani 1 1 d . . . . .
C14 C 0.44540(15) 0.96465(11) 0.80542(5) 0.0247(3) Uani 1 1 d . . . . .
C20 C 0.39662(15) 0.80117(12) 0.87884(6) 0.0271(3) Uani 1 1 d . . . . .
C38 C 1.10601(15) 0.83663(12) 0.62958(6) 0.0261(3) Uani 1 1 d . . . . .
C34 C 1.35639(14) 1.10968(12) 0.54805(6) 0.0257(3) Uani 1 1 d . . . . .
H34 H 1.391184 1.149215 0.574936 0.031 Uiso 1 1 calc R U . . .
C31 C 1.48990(15) 1.24750(12) 0.48117(6) 0.0268(3) Uani 1 1 d . . . . .
C59 C 1.26162(15) 1.51154(12) 0.54873(6) 0.0267(3) Uani 1 1 d . . . . .
C33 C 1.35804(16) 1.10490(12) 0.44549(6) 0.0287(3) Uani 1 1 d . . . . .
C32 C 1.39678(14) 1.15030(11) 0.49340(6) 0.0254(3) Uani 1 1 d . . . . .
C42 C 1.00502(14) 0.70469(12) 0.71197(6) 0.0259(3) Uani 1 1 d . . . . .
H42 H 1.064671 0.734913 0.734124 0.031 Uiso 1 1 calc R U . . .
C13 C 0.59625(15) 0.93955(12) 0.80754(6) 0.0252(3) Uani 1 1 d . . . . .
C52 C 0.93700(16) 0.34888(12) 0.84509(6) 0.0287(3) Uani 1 1 d . . . . .
H52 H 0.875938 0.298290 0.868971 0.034 Uiso 1 1 calc R U . . .
C11 C 0.72162(15) 1.04897(12) 0.71978(6) 0.0270(3) Uani 1 1 d . . . . .
H11 H 0.665390 1.017314 0.696778 0.032 Uiso 1 1 calc R U . . .
C19 C 0.34499(15) 0.89353(12) 0.84094(6) 0.0262(3) Uani 1 1 d . . . . .
C6 C 0.98192(14) 1.27967(12) 0.69540(6) 0.0252(3) Uani 1 1 d . . . . .
H6 H 1.025100 1.325530 0.717224 0.030 Uiso 1 1 calc R U . . .
C12 C 0.70265(15) 1.01538(12) 0.77533(6) 0.0265(3) Uani 1 1 d . . . . .
H12 H 0.765459 1.043852 0.796776 0.032 Uiso 1 1 calc R U . . .
C45 C 0.68892(15) 0.73413(12) 0.70721(6) 0.0273(3) Uani 1 1 d . . . . .
H45 H 0.748508 0.787727 0.684732 0.033 Uiso 1 1 calc R U . . .
C15 C 0.38654(15) 1.06134(12) 0.77007(6) 0.0273(3) Uani 1 1 d . . . . .
H15 H 0.450799 1.110756 0.747135 0.033 Uiso 1 1 calc R U . . .
C9 C 0.85834(16) 1.14366(12) 0.63278(6) 0.0294(3) Uani 1 1 d . . . . .
H9 H 0.816259 1.096828 0.611062 0.035 Uiso 1 1 calc R U . . .
C48 C 0.50883(15) 0.58083(12) 0.77317(6) 0.0286(3) Uani 1 1 d . . . . .
H48 H 0.445933 0.529322 0.795348 0.034 Uiso 1 1 calc R U . . .
C41 C 1.01795(15) 0.74404(12) 0.65723(6) 0.0277(3) Uani 1 1 d . . . . .
H41 H 0.965475 0.709010 0.634061 0.033 Uiso 1 1 calc R U . . .
C36 C 1.25884(15) 0.98969(12) 0.63147(6) 0.0280(3) Uani 1 1 d . . . . .
H36 H 1.307621 1.032928 0.652556 0.034 Uiso 1 1 calc R U . . .
C37 C 1.17956(16) 0.90232(12) 0.65942(6) 0.0282(3) Uani 1 1 d . . . . .
H37 H 1.174562 0.886308 0.699322 0.034 Uiso 1 1 calc R U . . .
C39 C 1.11508(16) 0.86412(13) 0.57093(6) 0.0314(3) Uani 1 1 d . . . . .
H39 H 1.065229 0.821466 0.549971 0.038 Uiso 1 1 calc R U . . .
C46 C 0.54232(16) 0.75151(12) 0.70696(6) 0.0299(3) Uani 1 1 d . . . . .
H46 H 0.501208 0.816121 0.684200 0.036 Uiso 1 1 calc R U . . .
C55 C 1.11991(16) 0.49577(13) 0.77558(7) 0.0309(3) Uani 1 1 d . . . . .
H55 H 1.183760 0.544660 0.752038 0.037 Uiso 1 1 calc R U . . .
C40 C 1.19452(16) 0.95155(13) 0.54268(6) 0.0309(3) Uani 1 1 d . . . . .
H40 H 1.198720 0.968046 0.502830 0.037 Uiso 1 1 calc R U . . .
C10 C 0.95227(16) 1.22213(13) 0.60524(6) 0.0296(3) Uani 1 1 d . . . . .
H10 H 0.973559 1.228585 0.565084 0.036 Uiso 1 1 calc R U . . .
C16 C 0.24098(16) 1.08453(13) 0.76838(6) 0.0318(3) Uani 1 1 d . . . . .
H16 H 0.204972 1.149900 0.744744 0.038 Uiso 1 1 calc R U . . .
C47 C 0.45129(15) 0.67370(13) 0.74045(7) 0.0317(3) Uani 1 1 d . . . . .
H47 H 0.349118 0.686338 0.740126 0.038 Uiso 1 1 calc R U . . .
C22 C 0.60374(17) 0.68477(12) 0.91980(6) 0.0316(3) Uani 1 1 d . . . . .
H22 H 0.538301 0.640822 0.945493 0.038 Uiso 1 1 calc R U . . .
C18 C 0.19288(16) 0.91959(13) 0.83687(6) 0.0321(3) Uani 1 1 d . . . . .
H18 H 0.125702 0.871703 0.859129 0.038 Uiso 1 1 calc R U . . .
C25 C 0.79959(16) 0.81253(13) 0.84579(6) 0.0313(3) Uani 1 1 d . . . . .
H25 H 0.867706 0.854806 0.820566 0.038 Uiso 1 1 calc R U . . .
C53 C 1.08406(17) 0.32778(13) 0.84373(7) 0.0341(3) Uani 1 1 d . . . . .
H53 H 1.124489 0.263485 0.866858 0.041 Uiso 1 1 calc R U . . .
C27B C 0.2831(7) 0.7351(5) 0.9167(3) 0.0281(19) Uiso 0.442(2) 1 d . . P A 2
C17 C 0.14291(16) 1.01150(14) 0.80176(7) 0.0354(3) Uani 1 1 d . . . . .
H17 H 0.041685 1.026865 0.799591 0.042 Uiso 1 1 calc R U . . .
C54 C 1.17677(16) 0.40166(14) 0.80786(7) 0.0359(3) Uani 1 1 d . . . . .
H54 H 1.279322 0.385382 0.806329 0.043 Uiso 1 1 calc R U . . .
C23 C 0.74982(18) 0.65900(14) 0.92030(7) 0.0373(3) Uani 1 1 d . . . . .
H23 H 0.784931 0.597959 0.946416 0.045 Uiso 1 1 calc R U . . .
C24 C 0.84935(17) 0.72262(14) 0.88216(7) 0.0367(3) Uani 1 1 d . . . . .
H24 H 0.951088 0.702597 0.881910 0.044 Uiso 1 1 calc R U . . .
C29A C 0.1464(4) 0.5782(4) 0.95975(18) 0.0350(11) Uiso 0.558(2) 1 d . . P A 1
H29A H 0.111262 0.503455 0.965820 0.042 Uiso 0.558(2) 1 calc R U P A 1
C30A C 0.1034(4) 0.6632(3) 0.99085(14) 0.0377(8) Uiso 0.558(2) 1 d . . P A 1
H30A H 0.025472 0.659153 1.021338 0.045 Uiso 0.558(2) 1 calc R U P A 1
C28B C 0.2429(10) 0.7288(9) 0.9693(4) 0.098(3) Uiso 0.442(2) 1 d . . P A 2
H28B H 0.273427 0.778934 0.992779 0.117 Uiso 0.442(2) 1 calc R U P A 2
C28A C 0.2637(5) 0.6165(4) 0.9111(2) 0.0453(13) Uiso 0.558(2) 1 d . . P A 1
H28A H 0.305512 0.569182 0.881502 0.054 Uiso 0.558(2) 1 calc R U P A 1
C27A C 0.3003(5) 0.7225(4) 0.91476(19) 0.0256(14) Uiso 0.558(2) 1 d . . P A 1
C30B C 0.1526(5) 0.5649(4) 0.9491(2) 0.0257(11) Uiso 0.442(2) 1 d . . P A 2
H30B H 0.099521 0.498889 0.952749 0.031 Uiso 0.442(2) 1 calc R U P A 2
C29B C 0.1438(5) 0.6371(4) 0.99265(18) 0.0374(10) Uiso 0.442(2) 1 d . . P A 2
H29B H 0.087312 0.629708 1.029126 0.045 Uiso 0.442(2) 1 calc R U P A 2
C57B C 0.6249(8) 0.3810(7) 0.8423(3) 0.023(2) Uiso 0.442(2) 1 d . . P A 2
C60B C 0.4727(7) 0.2287(6) 0.8714(3) 0.0238(19) Uiso 0.442(2) 1 d . . P A 2
H60B H 0.423954 0.160927 0.872485 0.029 Uiso 0.442(2) 1 calc R U P A 2
C59B C 0.4629(6) 0.2888(5) 0.9195(2) 0.0351(14) Uiso 0.442(2) 1 d . . P A 2
H59B H 0.407686 0.272500 0.955693 0.042 Uiso 0.442(2) 1 calc R U P A 2
C58B C 0.5600(8) 0.3858(7) 0.9011(3) 0.061(3) Uiso 0.442(2) 1 d . . P A 2
H58B H 0.576226 0.441934 0.924805 0.074 Uiso 0.442(2) 1 calc R U P A 2
S2A S 0.58234(11) 0.38739(7) 0.91731(4) 0.0337(2) Uani 0.558(2) 1 d . . P A 1
C57A C 0.6248(7) 0.3859(5) 0.8477(3) 0.025(2) Uiso 0.558(2) 1 d . . P A 1
C58A C 0.5614(6) 0.2981(5) 0.8305(2) 0.052(2) Uiso 0.558(2) 1 d . . P A 1
H58A H 0.572124 0.281241 0.792136 0.063 Uiso 0.558(2) 1 calc R U P A 1
C59A C 0.4724(7) 0.2305(5) 0.8786(2) 0.0339(19) Uiso 0.558(2) 1 d . . P A 1
H59A H 0.416870 0.168497 0.875878 0.041 Uiso 0.558(2) 1 calc R U P A 1
C60A C 0.4882(4) 0.2756(3) 0.92509(16) 0.0287(9) Uiso 0.558(2) 1 d . . P A 1
H60A H 0.446571 0.244278 0.961464 0.034 Uiso 0.558(2) 1 calc R U P A 1


_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
S2B C57B 1.620(7) . ?
S2B C60B 1.559(7) . ?
S1B C27B 1.764(6) . ?
S1B C30B 1.573(5) . ?
O4 H4 0.8400 . ?
O4 C31 1.3027(17) . ?
O1 C59 1.2328(17) . ?
S1A C30A 1.619(3) . ?
S1A C27A 1.761(5) . ?
O2 H2 0.8400 . ?
O2 C59 1.3041(17) . ?
O3 C31 1.2318(17) . ?
N1 C3 1.1496(19) . ?
N2 C33 1.1481(19) . ?
C43 C44 1.4175(18) . ?
C43 C56 1.4123(19) . ?
C43 C42 1.4780(17) . ?
C50 C49 1.4095(19) . ?
C50 C51 1.4108(19) . ?
C50 C57B 1.477(8) . ?
C50 C57A 1.492(6) . ?
C49 C44 1.4387(18) . ?
C49 C48 1.4332(19) . ?
C44 C45 1.4310(19) . ?
C2 C4 1.3531(19) . ?
C2 C3 1.4315(19) . ?
C2 C59 1.4834(17) . ?
C56 C51 1.4315(18) . ?
C56 C55 1.4324(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.4009(19) . ?
C7 C6 1.3796(18) . ?
C51 C52 1.4314(19) . ?
C4 H4A 0.9500 . ?
C4 C5 1.4496(17) . ?
C21 C26 1.4311(19) . ?
C21 C20 1.410(2) . ?
C21 C22 1.4303(19) . ?
C5 C6 1.4007(19) . ?
C5 C10 1.4050(18) . ?
C26 C13 1.4116(19) . ?
C26 C25 1.431(2) . ?
C8 C11 1.4676(18) . ?
C8 C9 1.4037(19) . ?
C35 C34 1.4505(18) . ?
C35 C36 1.4021(19) . ?
C35 C40 1.4070(19) . ?
C14 C13 1.4124(19) . ?
C14 C19 1.4389(18) . ?
C14 C15 1.4294(19) . ?
C20 C19 1.4084(19) . ?
C20 C27B 1.511(6) . ?
C20 C27A 1.472(5) . ?
C38 C41 1.4675(18) . ?
C38 C37 1.4053(19) . ?
C38 C39 1.400(2) . ?
C34 H34 0.9500 . ?
C34 C32 1.3544(19) . ?
C31 C32 1.4828(17) . ?
C33 C32 1.4307(19) . ?
C42 H42 0.9500 . ?
C42 C41 1.333(2) . ?
C13 C12 1.4775(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.363(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3369(19) . ?
C19 C18 1.434(2) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.362(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.361(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3838(19) . ?
C48 H48 0.9500 . ?
C48 C47 1.360(2) . ?
C41 H41 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.3778(19) . ?
C37 H37 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.3814(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.413(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.361(2) . ?
C40 H40 0.9500 . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.417(2) . ?
C47 H47 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.363(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.359(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.362(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.417(2) . ?
C27B C28B 1.257(11) . ?
C17 H17 0.9500 . ?
C54 H54 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.414(2) . ?
C24 H24 0.9500 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.284(6) . ?
C29A C28A 1.539(6) . ?
C30A H30A 0.9500 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.499(10) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.326(7) . ?
C30B H30B 0.9500 . ?
C30B C29B 1.395(6) . ?
C29B H29B 0.9500 . ?
C57B C58B 1.451(10) . ?
C60B H60B 0.9500 . ?
C60B C59B 1.400(8) . ?
C59B H59B 0.9500 . ?
C59B C58B 1.515(9) . ?
C58B H58B 0.9500 . ?
S2A C57A 1.658(6) . ?
S2A C60A 1.631(4) . ?
C57A C58A 1.370(8) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.515(8) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.320(7) . ?
C60A H60A 0.9500 . ?

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
C60B S2B C57B 96.8(4) . . ?
C30B S1B C27B 93.4(3) . . ?
C31 O4 H4 109.5 . . ?
C30A S1A C27A 94.6(2) . . ?
C59 O2 H2 109.5 . . ?
C44 C43 C42 121.16(12) . . ?
C56 C43 C44 119.52(12) . . ?
C56 C43 C42 119.09(12) . . ?
C49 C50 C51 120.08(12) . . ?
C49 C50 C57B 119.4(3) . . ?
C49 C50 C57A 120.7(3) . . ?
C51 C50 C57B 120.3(3) . . ?
C51 C50 C57A 119.2(3) . . ?
C50 C49 C44 120.37(12) . . ?
C50 C49 C48 121.31(12) . . ?
C48 C49 C44 118.31(12) . . ?
C43 C44 C49 119.60(12) . . ?
C43 C44 C45 122.52(12) . . ?
C45 C44 C49 117.84(12) . . ?
C4 C2 C3 124.96(12) . . ?
C4 C2 C59 118.63(12) . . ?
C3 C2 C59 116.39(12) . . ?
C43 C56 C51 120.79(12) . . ?
C43 C56 C55 121.24(12) . . ?
C51 C56 C55 117.91(12) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.67(12) . . ?
C50 C51 C56 119.60(12) . . ?
C50 C51 C52 121.61(12) . . ?
C52 C51 C56 118.76(12) . . ?
C2 C4 H4A 114.2 . . ?
C2 C4 C5 131.52(12) . . ?
C5 C4 H4A 114.2 . . ?
C20 C21 C26 119.72(12) . . ?
C20 C21 C22 121.87(13) . . ?
C22 C21 C26 118.41(13) . . ?
C6 C5 C4 115.97(12) . . ?
C6 C5 C10 117.77(12) . . ?
C10 C5 C4 126.25(12) . . ?
C13 C26 C21 120.52(13) . . ?
C13 C26 C25 121.40(12) . . ?
C25 C26 C21 118.07(12) . . ?
C7 C8 C11 122.07(12) . . ?
C7 C8 C9 117.76(12) . . ?
C9 C8 C11 120.15(12) . . ?
N1 C3 C2 179.19(15) . . ?
C36 C35 C34 116.46(12) . . ?
C36 C35 C40 117.87(12) . . ?
C40 C35 C34 125.67(12) . . ?
C13 C14 C19 119.82(12) . . ?
C13 C14 C15 122.36(12) . . ?
C15 C14 C19 117.79(12) . . ?
C21 C20 C27B 123.3(3) . . ?
C21 C20 C27A 117.0(2) . . ?
C19 C20 C21 120.13(12) . . ?
C19 C20 C27B 116.6(3) . . ?
C19 C20 C27A 122.7(2) . . ?
C37 C38 C41 123.10(12) . . ?
C39 C38 C41 119.21(12) . . ?
C39 C38 C37 117.66(12) . . ?
C35 C34 H34 114.4 . . ?
C32 C34 C35 131.19(12) . . ?
C32 C34 H34 114.4 . . ?
O4 C31 C32 114.39(12) . . ?
O3 C31 O4 124.59(12) . . ?
O3 C31 C32 121.01(12) . . ?
O1 C59 O2 124.20(12) . . ?
O1 C59 C2 121.92(12) . . ?
O2 C59 C2 113.88(12) . . ?
N2 C33 C32 178.85(17) . . ?
C34 C32 C31 118.78(12) . . ?
C34 C32 C33 124.73(12) . . ?
C33 C32 C31 116.49(12) . . ?
C43 C42 H42 116.5 . . ?
C41 C42 C43 126.91(12) . . ?
C41 C42 H42 116.5 . . ?
C26 C13 C14 119.66(12) . . ?
C26 C13 C12 118.28(12) . . ?
C14 C13 C12 121.87(12) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.24(13) . . ?
C53 C52 H52 119.4 . . ?
C8 C11 H11 117.9 . . ?
C12 C11 C8 124.24(12) . . ?
C12 C11 H11 117.9 . . ?
C20 C19 C14 120.09(12) . . ?
C20 C19 C18 121.44(12) . . ?
C18 C19 C14 118.47(12) . . ?
C7 C6 C5 121.75(12) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C13 C12 H12 115.9 . . ?
C11 C12 C13 128.14(12) . . ?
C11 C12 H12 115.9 . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.80(12) . . ?
C46 C45 H45 119.1 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.79(13) . . ?
C16 C15 H15 119.1 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.61(13) . . ?
C10 C9 H9 119.2 . . ?
C49 C48 H48 119.3 . . ?
C47 C48 C49 121.40(13) . . ?
C47 C48 H48 119.3 . . ?
C38 C41 H41 117.1 . . ?
C42 C41 C38 125.82(13) . . ?
C42 C41 H41 117.1 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.57(13) . . ?
C37 C36 H36 119.2 . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.75(13) . . ?
C36 C37 H37 119.6 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.83(13) . . ?
C40 C39 H39 119.1 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.16(13) . . ?
C47 C46 H46 119.9 . . ?
C56 C55 H55 119.3 . . ?
C54 C55 C56 121.48(13) . . ?
C54 C55 H55 119.3 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.32(13) . . ?
C39 C40 H40 119.8 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.44(13) . . ?
C9 C10 H10 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.23(13) . . ?
C17 C16 H16 119.9 . . ?
C48 C47 C46 120.48(13) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.30(14) . . ?
C23 C22 H22 119.4 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.27(13) . . ?
C17 C18 H18 119.4 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.64(14) . . ?
C24 C25 H25 119.2 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.08(13) . . ?
C54 C53 H53 120.0 . . ?
C20 C27B S1B 114.8(4) . . ?
C28B C27B S1B 107.2(6) . . ?
C28B C27B C20 131.9(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.37(14) . . ?
C18 C17 H17 119.8 . . ?
C55 C54 C53 120.48(14) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.36(14) . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.10(14) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C30A C29A H29A 125.3 . . ?
C30A C29A C28A 109.4(4) . . ?
C28A C29A H29A 125.3 . . ?
S1A C30A H30A 122.2 . . ?
C29A C30A S1A 115.6(3) . . ?
C29A C30A H30A 122.2 . . ?
C27B C28B H28B 122.1 . . ?
C27B C28B C29B 115.8(8) . . ?
C29B C28B H28B 122.1 . . ?
C29A C28A H28A 123.5 . . ?
C27A C28A C29A 113.1(4) . . ?
C27A C28A H28A 123.5 . . ?
C20 C27A S1A 117.7(3) . . ?
C28A C27A S1A 107.1(4) . . ?
C28A C27A C20 134.9(4) . . ?
S1B C30B H30B 122.4 . . ?
C29B C30B S1B 115.2(3) . . ?
C29B C30B H30B 122.4 . . ?
C28B C29B H29B 127.6 . . ?
C30B C29B C28B 104.9(5) . . ?
C30B C29B H29B 127.6 . . ?
C50 C57B S2B 124.9(5) . . ?
C58B C57B S2B 109.8(6) . . ?
C58B C57B C50 125.1(6) . . ?
S2B C60B H60B 121.0 . . ?
C59B C60B S2B 118.0(5) . . ?
C59B C60B H60B 121.0 . . ?
C60B C59B H59B 127.7 . . ?
C60B C59B C58B 104.5(5) . . ?
C58B C59B H59B 127.7 . . ?
C57B C58B C59B 110.7(6) . . ?
C57B C58B H58B 124.7 . . ?
C59B C58B H58B 124.7 . . ?
C60A S2A C57A 94.6(3) . . ?
C50 C57A S2A 125.3(4) . . ?
C58A C57A C50 125.5(5) . . ?
C58A C57A S2A 109.1(4) . . ?
C57A C58A H58A 123.3 . . ?
C57A C58A C59A 113.4(5) . . ?
C59A C58A H58A 123.3 . . ?
C58A C59A H59A 127.2 . . ?
C60A C59A C58A 105.7(5) . . ?
C60A C59A H59A 127.2 . . ?
S2A C60A H60A 121.5 . . ?
C59A C60A S2A 117.0(4) . . ?
C59A C60A H60A 121.5 . . ?

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
S2B C57B C58B C59B 2.1(7) . . . . ?
S2B C60B C59B C58B -2.7(7) . . . . ?
S1B C27B C28B C29B -19.7(9) . . . . ?
S1B C30B C29B C28B 0.1(6) . . . . ?
O4 C31 C32 C34 178.35(13) . . . . ?
O4 C31 C32 C33 -0.67(18) . . . . ?
O3 C31 C32 C34 -1.4(2) . . . . ?
O3 C31 C32 C33 179.53(14) . . . . ?
C43 C44 C45 C46 -178.99(13) . . . . ?
C43 C56 C51 C50 1.52(19) . . . . ?
C43 C56 C51 C52 179.54(12) . . . . ?
C43 C56 C55 C54 -178.66(14) . . . . ?
C43 C42 C41 C38 174.37(13) . . . . ?
C50 C49 C44 C43 0.30(19) . . . . ?
C50 C49 C44 C45 -177.53(12) . . . . ?
C50 C49 C48 C47 178.02(13) . . . . ?
C50 C51 C52 C53 176.71(13) . . . . ?
C50 C57B C58B C59B 177.8(5) . . . . ?
C50 C57A C58A C59A 178.4(5) . . . . ?
C49 C50 C51 C56 0.01(19) . . . . ?
C49 C50 C51 C52 -177.95(12) . . . . ?
C49 C50 C57B S2B 77.7(6) . . . . ?
C49 C50 C57B C58B -97.4(7) . . . . ?
C49 C50 C57A S2A -105.3(4) . . . . ?
C49 C50 C57A C58A 77.1(6) . . . . ?
C49 C44 C45 C46 -1.2(2) . . . . ?
C49 C48 C47 C46 0.1(2) . . . . ?
C44 C43 C56 C51 -2.12(19) . . . . ?
C44 C43 C56 C55 175.04(12) . . . . ?
C44 C43 C42 C41 -55.2(2) . . . . ?
C44 C49 C48 C47 -0.8(2) . . . . ?
C44 C45 C46 C47 0.6(2) . . . . ?
C2 C4 C5 C6 -174.85(14) . . . . ?
C2 C4 C5 C10 4.2(2) . . . . ?
C56 C43 C44 C49 1.20(19) . . . . ?
C56 C43 C44 C45 178.93(12) . . . . ?
C56 C43 C42 C41 130.31(15) . . . . ?
C56 C51 C52 C53 -1.3(2) . . . . ?
C56 C55 C54 C53 -0.5(2) . . . . ?
C7 C8 C11 C12 -14.5(2) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C51 C50 C49 C44 -0.91(19) . . . . ?
C51 C50 C49 C48 -179.65(12) . . . . ?
C51 C50 C57B S2B -97.4(5) . . . . ?
C51 C50 C57B C58B 87.5(7) . . . . ?
C51 C50 C57A S2A 73.3(5) . . . . ?
C51 C50 C57A C58A -104.3(6) . . . . ?
C51 C56 C55 C54 -1.4(2) . . . . ?
C51 C52 C53 C54 -0.7(2) . . . . ?
C4 C2 C59 O1 -0.2(2) . . . . ?
C4 C2 C59 O2 -179.88(13) . . . . ?
C4 C5 C6 C7 178.33(12) . . . . ?
C4 C5 C10 C9 -178.99(13) . . . . ?
C21 C26 C13 C14 -2.0(2) . . . . ?
C21 C26 C13 C12 173.14(12) . . . . ?
C21 C26 C25 C24 -2.6(2) . . . . ?
C21 C20 C19 C14 -1.2(2) . . . . ?
C21 C20 C19 C18 179.17(13) . . . . ?
C21 C20 C27B S1B -82.7(4) . . . . ?
C21 C20 C27B C28B 65.7(9) . . . . ?
C21 C20 C27A S1A 107.6(3) . . . . ?
C21 C20 C27A C28A -79.3(6) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C26 C21 C20 C19 -1.0(2) . . . . ?
C26 C21 C20 C27B -178.9(3) . . . . ?
C26 C21 C20 C27A 175.7(2) . . . . ?
C26 C21 C22 C23 -2.5(2) . . . . ?
C26 C13 C12 C11 130.37(15) . . . . ?
C26 C25 C24 C23 -0.4(2) . . . . ?
C8 C7 C6 C5 1.4(2) . . . . ?
C8 C11 C12 C13 175.47(13) . . . . ?
C8 C9 C10 C5 0.1(2) . . . . ?
C3 C2 C4 C5 0.1(2) . . . . ?
C3 C2 C59 O1 178.65(13) . . . . ?
C3 C2 C59 O2 -1.07(18) . . . . ?
C35 C34 C32 C31 -179.02(13) . . . . ?
C35 C34 C32 C33 -0.1(2) . . . . ?
C35 C36 C37 C38 0.0(2) . . . . ?
C14 C13 C12 C11 -54.6(2) . . . . ?
C14 C19 C18 C17 -2.1(2) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C20 C21 C26 C13 2.6(2) . . . . ?
C20 C21 C26 C25 -175.96(12) . . . . ?
C20 C21 C22 C23 177.41(14) . . . . ?
C20 C19 C18 C17 177.54(14) . . . . ?
C20 C27B C28B C29B -169.9(5) . . . . ?
C38 C39 C40 C35 -0.1(2) . . . . ?
C34 C35 C36 C37 -179.71(13) . . . . ?
C34 C35 C40 C39 179.82(14) . . . . ?
C59 C2 C4 C5 178.82(13) . . . . ?
C42 C43 C44 C49 -173.25(12) . . . . ?
C42 C43 C44 C45 4.5(2) . . . . ?
C42 C43 C56 C51 172.45(12) . . . . ?
C42 C43 C56 C55 -10.39(19) . . . . ?
C13 C26 C25 C24 178.85(14) . . . . ?
C13 C14 C19 C20 1.74(19) . . . . ?
C13 C14 C19 C18 -178.60(12) . . . . ?
C13 C14 C15 C16 179.95(13) . . . . ?
C52 C53 C54 C55 1.6(2) . . . . ?
C11 C8 C9 C10 178.91(13) . . . . ?
C19 C14 C13 C26 -0.13(19) . . . . ?
C19 C14 C13 C12 -175.12(12) . . . . ?
C19 C14 C15 C16 -1.8(2) . . . . ?
C19 C20 C27B S1B 99.3(3) . . . . ?
C19 C20 C27B C28B -112.3(8) . . . . ?
C19 C20 C27A S1A -75.8(3) . . . . ?
C19 C20 C27A C28A 97.3(6) . . . . ?
C19 C18 C17 C16 -0.3(2) . . . . ?
C6 C7 C8 C11 -179.62(13) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
C6 C5 C10 C9 0.1(2) . . . . ?
C45 C46 C47 C48 -0.1(2) . . . . ?
C15 C14 C13 C26 178.05(12) . . . . ?
C15 C14 C13 C12 3.1(2) . . . . ?
C15 C14 C19 C20 -176.52(12) . . . . ?
C15 C14 C19 C18 3.14(19) . . . . ?
C15 C16 C17 C18 1.8(2) . . . . ?
C9 C8 C11 C12 167.04(14) . . . . ?
C48 C49 C44 C43 179.08(12) . . . . ?
C48 C49 C44 C45 1.25(18) . . . . ?
C41 C38 C37 C36 -178.90(13) . . . . ?
C41 C38 C39 C40 179.04(14) . . . . ?
C36 C35 C34 C32 174.43(15) . . . . ?
C36 C35 C40 C39 -0.6(2) . . . . ?
C37 C38 C41 C42 -5.3(2) . . . . ?
C37 C38 C39 C40 0.8(2) . . . . ?
C39 C38 C41 C42 176.53(14) . . . . ?
C39 C38 C37 C36 -0.7(2) . . . . ?
C55 C56 C51 C50 -175.73(12) . . . . ?
C55 C56 C51 C52 2.29(19) . . . . ?
C40 C35 C34 C32 -6.0(2) . . . . ?
C40 C35 C36 C37 0.7(2) . . . . ?
C10 C5 C6 C7 -0.8(2) . . . . ?
C22 C21 C26 C13 -177.48(12) . . . . ?
C22 C21 C26 C25 3.96(19) . . . . ?
C22 C21 C20 C19 179.11(13) . . . . ?
C22 C21 C20 C27B 1.2(3) . . . . ?
C22 C21 C20 C27A -4.2(3) . . . . ?
C22 C23 C24 C25 2.0(3) . . . . ?
C25 C26 C13 C14 176.49(12) . . . . ?
C25 C26 C13 C12 -8.3(2) . . . . ?
C27B S1B C30B C29B -9.0(4) . . . . ?
C27B C20 C19 C14 176.9(3) . . . . ?
C27B C20 C19 C18 -2.8(3) . . . . ?
C27B C28B C29B C30B 13.9(9) . . . . ?
C29A C28A C27A S1A -1.9(5) . . . . ?
C29A C28A C27A C20 -175.6(4) . . . . ?
C30A S1A C27A C20 174.2(3) . . . . ?
C30A S1A C27A C28A -0.8(4) . . . . ?
C30A C29A C28A C27A 4.6(5) . . . . ?
C28A C29A C30A S1A -5.3(5) . . . . ?
C27A S1A C30A C29A 3.8(4) . . . . ?
C27A C20 C19 C14 -177.6(2) . . . . ?
C27A C20 C19 C18 2.7(3) . . . . ?
C30B S1B C27B C20 172.6(4) . . . . ?
C30B S1B C27B C28B 16.7(6) . . . . ?
C57B S2B C60B C59B 3.6(6) . . . . ?
C57B C50 C49 C44 -176.0(3) . . . . ?
C57B C50 C49 C48 5.2(4) . . . . ?
C57B C50 C51 C56 175.1(3) . . . . ?
C57B C50 C51 C52 -2.9(4) . . . . ?
C60B S2B C57B C50 -178.9(6) . . . . ?
C60B S2B C57B C58B -3.2(6) . . . . ?
C60B C59B C58B C57B 0.2(7) . . . . ?
S2A C57A C58A C59A 0.5(6) . . . . ?
C57A C50 C49 C44 177.6(3) . . . . ?
C57A C50 C49 C48 -1.1(3) . . . . ?
C57A C50 C51 C56 -178.6(3) . . . . ?
C57A C50 C51 C52 3.5(3) . . . . ?
C57A S2A C60A C59A -3.2(5) . . . . ?
C57A C58A C59A C60A -2.5(7) . . . . ?
C58A C59A C60A S2A 3.6(6) . . . . ?
C60A S2A C57A C50 -176.6(4) . . . . ?
C60A S2A C57A C58A 1.3(5) . . . . ?

_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 0.374 0.000 0.000 209.1 71.0 ?
2 0.448 0.616 0.344 91.2 21.9 ?
3 0.552 0.384 0.656 91.2 22.3 ?

_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:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.842
_oxdiff_exptl_absorpt_empirical_full_min 0.623
