# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_tx2714
_audit_block_doi                 10.5517/ccdc.csd.cc2bykd8
_database_code_depnum_ccdc_archive 'CCDC 2173360'
loop_
_audit_author_name
_audit_author_address
'Can Yang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_audit_creation_date             2020-08-31
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H43 N2 O S Se), C H2 Br2, C H Br2'
_chemical_formula_sum            'C98 H89 Br4 N4 O2 S2 Se2'
_chemical_formula_weight         1896.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSSe
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'
Br Br -0.6763 1.2805 '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'
Se Se -0.7943 1.1372 '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                   8.3496(2)
_cell_length_b                   16.1311(5)
_cell_length_c                   35.9158(5)
_cell_angle_alpha                101.247(2)
_cell_angle_beta                 90.156(2)
_cell_angle_gamma                99.404(2)
_cell_volume                     4677.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23890
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2740
_cell_measurement_theta_min      2.8320
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.218
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23355
_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            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1922
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            60644
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.569
_diffrn_reflns_theta_min         2.510
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -38.00   0.50    0.05    --  -46.70 -22.00-102.00  162
  2  ω      2.00  30.00   0.50    0.05    --   46.70 -22.00-102.00   56
  3  ω     35.00  98.00   0.50    0.05    --   46.70  22.00  63.00  126
  4  ω    -27.00   0.00   0.50    0.05    --   46.70 -22.00-102.00   54
  5  ω   -166.00 -88.00   0.50    0.20    --  -99.00 -22.00-102.00  156
  6  ω    114.00 156.00   0.50    0.20    --  103.25  22.00  63.00   84
  7  ω    -22.00  28.00   0.50    0.05    --  -46.70  19.00-150.00  100
  8  ω    -26.00  24.00   0.50    0.05    --  -46.70  77.00 150.00  100
  9  ω     -4.00  21.00   0.50    0.05    --  -46.70  19.00 -90.00   50
 10  ω    -24.00  17.00   0.50    0.05    --  -46.70  22.00  63.00   82
 11  ω    -69.00 -30.00   0.50    0.05    --  -46.70  77.00 150.00   78
 12  ω    -38.00  23.00   0.50    0.05    --  -46.70  38.00 -60.00  122
 13  ω     19.00  90.00   0.50    0.05    --   46.70-125.00 120.00  142
 14  ω   -104.00 -77.00   0.50    0.20    --  -99.00 125.00  90.00   54
 15  ω    -92.00 -26.00   0.50    0.20    --  -99.00 125.00  60.00  132
 16  ω    -80.00 -26.00   0.50    0.20    --  -99.00 144.00 -10.61  108
 17  ω    -92.00 -57.00   0.50    0.20    --  -99.00 135.00  38.80   70
 18  ω   -158.00 -85.00   0.50    0.20    --  -99.00 -51.00  49.23  146
 19  ω   -121.00 -64.00   0.50    0.20    --  -99.00 139.00 -58.03  114
 20  ω    -74.00 -26.00   0.50    0.20    --  -99.00 125.00  90.00   96
 21  ω    -51.00 -26.00   0.50    0.20    --  -99.00 125.00 -90.00   50
 22  ω   -166.00 -86.00   0.50    0.20    --  -99.00 -15.00 -30.00  160
 23  ω   -112.00 -61.00   0.50    0.20    --  -99.00 125.00-120.00  102
 24  ω    -72.00 -43.00   0.50    0.20    --  -99.00 125.00 150.00   58
 25  ω    -68.00 -28.00   0.50    0.20    --  -99.00  61.00-120.00   80
 26  ω   -112.00 -86.00   0.50    0.20    --  -99.00 125.00-150.00   52
 27  ω   -102.00 -65.00   0.50    0.20    --  -99.00 125.00 -90.00   74
 28  ω    -67.00 -40.00   0.50    0.20    --  -99.00 125.00-150.00   54
 29  ω   -112.00 -86.00   0.50    0.20    --  -99.00 125.00 150.00   52
 30  ω   -126.00 -97.00   0.50    0.20    --  -99.00 144.00 -10.61   58
 31  ω     33.00  75.00   0.50    0.20    --  103.25-125.00 -90.00   84
 32  ω     56.00 102.00   0.50    0.20    --  103.25 -94.00 150.00   92
 33  ω     38.00  98.00   0.50    0.20    --  103.25 -94.00 -90.00  120
 34  ω     32.00  77.00   0.50    0.20    --  103.25 -94.00 -30.00   90
 35  ω    126.00 168.00   0.50    0.20    --  103.25  61.00 -60.00   84
 36  ω     89.00 116.00   0.50    0.20    --  103.25  61.00 -60.00   54
 37  ω    107.00 159.00   0.50    0.20    --  103.25  61.00  90.00  104
 38  ω     81.00 109.00   0.50    0.20    --  103.25 -77.00-180.00   56
 39  ω     43.00  99.00   0.50    0.20    --  103.25 -94.00-180.00  112
 40  ω     33.00 106.00   0.50    0.20    --  103.25 -94.00  30.00  146
 41  ω     34.00  90.00   0.50    0.20    --  103.25 -77.00 -30.00  112
 42  ω     88.00 169.00   0.50    0.20    --  103.25  61.00  60.00  162
 43  ω     92.00 169.00   0.50    0.20    --  103.25  30.00-180.00  154
 44  ω     39.00 108.00   0.50    0.20    --  103.25-106.00 156.82  138
;
_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      0.0864117000
_diffrn_orient_matrix_UB_12      -0.0687438000
_diffrn_orient_matrix_UB_13      0.0118080000
_diffrn_orient_matrix_UB_21      -0.1625283000
_diffrn_orient_matrix_UB_22      -0.0625067000
_diffrn_orient_matrix_UB_23      -0.0042284000
_diffrn_orient_matrix_UB_31      0.0337475000
_diffrn_orient_matrix_UB_32      -0.0334824000
_diffrn_orient_matrix_UB_33      -0.0419257000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                16090
_reflns_number_total             18153
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.990
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         18153
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.1143
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2989
_refine_ls_wR_factor_ref         0.3059
_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
2. Restrained distances
 C02V-C02J
 1.54 with sigma of 0.001
 C02V-C02U
 1.54 with sigma of 0.001
 C02Z-C02U
 1.54 with sigma of 0.001
 C02Z-C14
 1.54 with sigma of 0.001
 C14-C031
 1.54 with sigma of 0.001
 C02S-C033
 1.54 with sigma of 0.001
 C033-C28
 1.54 with sigma of 0.001
 C28-C15
 1.54 with sigma of 0.001
 C02R-C02W
 1.54 with sigma of 0.001
 C02W-C17
 1.54 with sigma of 0.001
 C17-C4
 1.54 with sigma of 0.001
 C4-C33
 1.54 with sigma of 0.001
 C33-C52
 1.54 with sigma of 0.001
 C01J-C028
 1.54 with sigma of 0.001
 C028-C02L
 1.54 with sigma of 0.001
 C02L-C02P
 1.54 with sigma of 0.001
 C02P-C02I
 1.54 with sigma of 0.001
 C02I-C02T
 1.54 with sigma of 0.001
 C022-C02J
 1.54 with sigma of 0.001
 C01Z-C02R
 1.54 with sigma of 0.001
 C01E-C01J
 1.54 with sigma of 0.001
 C02N-C02S
 1.54 with sigma of 0.001
 C40-C15
 1.54 with sigma of 0.001
 C40-C47
 1.54 with sigma of 0.001
 C02Y-Br05
 1.97 with sigma of 0.001
 C031-C02Z
 2.7 with sigma of 0.01
 C17-C031
 3.5 with sigma of 0.01
 C52-C031_$1
 4 with sigma of 0.01
 C4-C52
 2.7 with sigma of 0.01
 C52-C4
 2.7 with sigma of 0.01
 C031-C02W
 3.5 with sigma of 0.01
 C14-C52_$2
 3.5 with sigma of 0.01
 C01X_$1-C52
 3.8 with sigma of 0.01
3. Rigid bond restraints
 C47, C40, C15, C28, C033, C02S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C52, C33, C4, C17, C02W, C02R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02J, C02V, C02U, C02Z, C14, C031
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01J, C028, C02L, C02P, C02I, C02T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C02T \\sim C02I \\sim C02P \\sim C02L \\sim C028 \\sim C01J: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C02J \\sim C02V \\sim C02U \\sim C02Z \\sim C14 \\sim C031: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.02
C52 \\sim C33 \\sim C4 \\sim C17 \\sim C02W \\sim C02R: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C47 \\sim C40 \\sim C15 \\sim C28 \\sim C033 \\sim C02S: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: Br00(0.5) H4AA(0.5) HE(0.5) Br1(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C01J(H01A,H01B), C028(H02A,H02B), C02I(H02C,H02D), C02J(H02W,
 H02X), C02L(H02I,H02J), C02P(H02K,H02L), C02R(H02M,H02N), C02S(H0AA,HB),
 C02U(H1AA,HC), C02V(H2AA,HD), C02W(H02R,H02S), C02Y(H4AA,HE), C02Z(H3AA,HF),
 C033(H03D,H03E), C14(H14A,H14B), C4(H4A,H4B), C17(H17A,H17B), C15(H15A,H15B),
 C28(H28A,H28B), C33(H33A,H33B), C40(H40A,H40B)
6.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00M(H00M), C00Q(H00Q), C00V(H00V), C00X(H00X), C017(H017),
 C019(H019), C01G(H01G), C01I(H01I), C01K(H01K), C01P(H01P), C01R(H01R),
 C01S(H01S), C01T(H01T), C01W(H01W), C01X(H01X), C01Y(H01Y), C023(H023),
 C024(H024), C026(H026), C027(H027), C029(H029), C02A(H02T), C02E(H02U),
 C02G(H02G), C02H(H02V), C02M(H02Y), C02O(H02Z)
6.c Idealised Me refined as rotating group:
 C02K(H02E,H02F,H02H), C02Q(H02,H,HA), C02T(H02O,H02P,H02Q), C031(H03A,H03B,
 H03C), C52(H52A,H52B,H52C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Se01 Se 1.44466(3) 0.70313(2) 0.14659(2) 0.03407(5) Uani 1 1 d . . . . .
Se02 Se -0.35980(3) 0.00162(2) 0.34176(2) 0.04011(6) Uani 1 1 d . . . . .
Br03 Br -1.10588(3) -0.13040(2) 0.08194(2) 0.05109(7) Uani 1 1 d . . . . .
Br04 Br -1.28137(3) -0.30763(2) 0.03045(2) 0.04801(7) Uani 1 1 d . . . . .
Br05 Br -0.72523(4) -0.10459(2) 0.42987(2) 0.06589(9) Uani 1 1 d D . . . .
Br00 Br -0.95323(5) -0.28693(3) 0.42934(2) 0.03763(11) Uani 0.5 1 d . . P A 2
S007 S 1.26542(6) 0.75339(3) 0.04120(2) 0.03569(12) Uani 1 1 d . . . . .
S008 S -0.30966(7) -0.17870(4) 0.41430(2) 0.04202(14) Uani 1 1 d . . . . .
O00A O 1.6100(2) 0.74976(10) 0.21392(4) 0.0429(4) Uani 1 1 d . . . . .
O00C O -0.4344(2) 0.04286(11) 0.27654(5) 0.0527(5) Uani 1 1 d . . . . .
C00D C 1.0900(2) 0.57665(12) 0.01702(5) 0.0305(5) Uani 1 1 d . . . . .
N00E N -1.0329(3) -0.25034(13) 0.16138(5) 0.0478(5) Uani 1 1 d . . . . .
C00F C 1.0202(2) 0.57057(12) -0.01878(5) 0.0325(5) Uani 1 1 d . . . . .
H00F H 1.033903 0.617104 -0.030882 0.039 Uiso 1 1 calc R . . . .
C00G C 1.2373(2) 0.62138(13) 0.07513(6) 0.0349(5) Uani 1 1 d . . . . .
C00H C 1.7017(3) 0.81868(14) 0.22109(6) 0.0402(6) Uani 1 1 d . . . . .
C00I C 1.1912(2) 0.64742(13) 0.04220(5) 0.0361(5) Uani 1 1 d . . . . .
C00J C 1.3361(2) 0.68890(14) 0.09955(6) 0.0375(5) Uani 1 1 d . . . . .
C00K C 1.1579(2) 0.53023(12) 0.07516(6) 0.0335(5) Uani 1 1 d . . . . .
C00M C 1.5232(3) 0.41669(14) 0.05126(7) 0.0417(6) Uani 1 1 d . . . . .
H00M H 1.617571 0.424221 0.037745 0.050 Uiso 1 1 calc R . . . .
C00N C 1.8167(3) 0.85019(16) 0.25333(6) 0.0436(6) Uani 1 1 d . . . . .
C00O C 1.3626(2) 0.76344(13) 0.08597(6) 0.0364(5) Uani 1 1 d . . . . .
C00P C 1.0695(2) 0.50662(13) 0.03553(6) 0.0344(5) Uani 1 1 d . . . . .
C00Q C 1.6334(3) 0.88290(13) 0.16542(6) 0.0380(5) Uani 1 1 d . . . . .
H00Q H 1.655237 0.933773 0.156451 0.046 Uiso 1 1 calc R . . . .
C00R C -1.1685(3) -0.25108(15) 0.07753(6) 0.0432(6) Uani 1 1 d . . . . .
H00A H -1.237842 -0.261585 0.098328 0.052 Uiso 1 1 calc R . . . .
H00B H -1.072055 -0.276132 0.080064 0.052 Uiso 1 1 calc R . . . .
C00S C 1.8932(3) 0.93371(15) 0.25320(6) 0.0410(6) Uani 1 1 d . . . . .
C00T C 1.2779(2) 0.46742(12) 0.07497(5) 0.0334(5) Uani 1 1 d . . . . .
N00U N -0.8206(3) -0.32820(15) 0.25532(6) 0.0596(7) Uani 1 1 d . . . . .
C00V C -0.0549(2) -0.09023(15) 0.49865(6) 0.0386(6) Uani 1 1 d . . . . .
H00V H -0.091599 -0.148246 0.497720 0.046 Uiso 1 1 calc R . . . .
C00W C -0.0995(2) -0.04851(15) 0.47041(6) 0.0409(6) Uani 1 1 d . . . . .
C00X C 1.4641(2) 0.83390(12) 0.10756(6) 0.0361(5) Uani 1 1 d . . . . .
H00X H 1.489223 0.886366 0.100034 0.043 Uiso 1 1 calc R . . . .
C00Y C -0.8216(3) -0.20727(14) 0.21790(6) 0.0398(6) Uani 1 1 d . . . . .
C00Z C -0.4804(3) -0.10790(15) 0.32096(6) 0.0396(6) Uani 1 1 d . . . . .
C010 C -0.7184(3) -0.06311(14) 0.20311(6) 0.0403(5) Uani 1 1 d . . . . .
C012 C 1.0399(2) 0.53269(12) 0.10816(6) 0.0348(5) Uani 1 1 d . . . . .
C013 C -0.2023(2) -0.08006(14) 0.43629(6) 0.0381(6) Uani 1 1 d . . . . .
C014 C -0.7271(3) -0.12976(15) 0.22601(6) 0.0400(6) Uani 1 1 d . . . . .
C015 C 0.0106(3) 0.10504(15) 0.41169(6) 0.0405(6) Uani 1 1 d . . . . .
C016 C -0.8194(3) -0.27431(16) 0.23904(6) 0.0461(7) Uani 1 1 d . . . . .
C017 C -0.5801(3) -0.13514(16) 0.28743(6) 0.0425(6) Uani 1 1 d . . . . .
H017 H -0.633552 -0.191492 0.284150 0.051 Uiso 1 1 calc R . . . .
C018 C 1.5246(3) 0.81868(13) 0.14150(6) 0.0368(5) Uani 1 1 d . . . . .
C019 C 1.2400(3) 0.39356(15) 0.08915(6) 0.0412(6) Uani 1 1 d . . . . .
H019 H 1.143256 0.383919 0.101590 0.049 Uiso 1 1 calc R . . . .
C01A C -0.6071(3) 0.00868(17) 0.21904(6) 0.0473(6) Uani 1 1 d . . . . .
C01B C 1.8325(3) 0.95887(15) 0.21890(6) 0.0416(6) Uani 1 1 d . . . . .
C01C C -0.5379(3) -0.00592(14) 0.25510(6) 0.0416(6) Uani 1 1 d . . . . .
C01D C -0.6128(3) -0.09450(14) 0.25892(6) 0.0398(6) Uani 1 1 d . . . . .
C01E C 1.48405(5) 0.34446(2) 0.06626(6) 0.0397(5) Uani 1 1 d D . . . .
C01F C 0.0474(3) -0.04008(15) 0.52823(6) 0.0411(6) Uani 1 1 d . . . . .
C01G C 1.4239(2) 0.47881(14) 0.05599(6) 0.0392(5) Uani 1 1 d . . . . .
H01G H 1.454529 0.528488 0.046477 0.047 Uiso 1 1 calc R . . . .
C01H C 1.7137(3) 0.88650(13) 0.19900(6) 0.0399(6) Uani 1 1 d . . . . .
C01I C 0.1688(3) 0.09190(17) 0.41338(7) 0.0497(7) Uani 1 1 d . . . . .
H01I H 0.202083 0.063599 0.431493 0.060 Uiso 1 1 calc R . . . .
C01J C 1.59610(4) 0.27653(2) 0.06227(2) 0.0504(3) Uani 1 1 d D U . . .
H01A H 1.644007 0.271041 0.037520 0.060 Uiso 1 1 calc R . . . .
H01B H 1.532313 0.221500 0.063891 0.060 Uiso 1 1 calc R . . . .
C01K C 1.0926(3) 0.53185(14) 0.14428(6) 0.0447(6) Uani 1 1 d . . . . .
H01K H 1.200437 0.528130 0.149030 0.054 Uiso 1 1 calc R . . . .
C01L C -0.3051(3) -0.04549(15) 0.38260(6) 0.0414(6) Uani 1 1 d . . . . .
C01M C -0.2305(3) 0.13369(16) 0.45342(6) 0.0429(6) Uani 1 1 d . . . . .
C01N C -0.2101(3) -0.01570(16) 0.41684(6) 0.0422(6) Uani 1 1 d . . . . .
C01O C -0.9382(3) -0.23237(14) 0.18585(6) 0.0460(6) Uani 1 1 d . . . . .
C01P C -0.7957(3) -0.06001(17) 0.16809(7) 0.0485(6) Uani 1 1 d . . . . .
H01P H -0.872850 -0.105834 0.156109 0.058 Uiso 1 1 calc R . . . .
C01Q C -0.1187(3) 0.07050(15) 0.43805(6) 0.0411(6) Uani 1 1 d . . . . .
C01R C -0.4643(3) -0.16658(15) 0.34478(6) 0.0422(6) Uani 1 1 d . . . . .
H01R H -0.514137 -0.223712 0.338997 0.051 Uiso 1 1 calc R . . . .
C01S C 1.8507(3) 0.80738(16) 0.28156(6) 0.0448(6) Uani 1 1 d . . . . .
H01S H 1.796513 0.752286 0.281701 0.054 Uiso 1 1 calc R . . . .
C01T C 1.3420(3) 0.33346(14) 0.08538(6) 0.0432(6) Uani 1 1 d . . . . .
H01T H 1.314472 0.284938 0.095892 0.052 Uiso 1 1 calc R . . . .
C01V C 1.9670(3) 0.84840(18) 0.30953(7) 0.0520(7) Uani 1 1 d . . . . .
C01W C 2.0066(3) 0.97680(17) 0.28199(7) 0.0485(7) Uani 1 1 d . . . . .
H01W H 2.057983 1.032660 0.282383 0.058 Uiso 1 1 calc R . . . .
C01X C 0.9853(4) 0.53654(14) 0.17370(5) 0.0608(8) Uani 1 1 d D . . . .
H01X H 1.023073 0.537109 0.198150 0.073 Uiso 1 1 calc R . . . .
C01Y C 0.7726(3) 0.54486(16) 0.13152(7) 0.0511(7) Uani 1 1 d . . . . .
H01Y H 0.666015 0.551318 0.127053 0.061 Uiso 1 1 calc R . . . .
C01Z C 0.82262(6) 0.54041(15) 0.16749(2) 0.0596(7) Uani 1 1 d D . . . .
C020 C -0.3694(3) -0.13240(15) 0.37707(6) 0.0420(6) Uani 1 1 d . . . . .
C021 C 1.8863(3) 1.03673(15) 0.20932(6) 0.0450(6) Uani 1 1 d . . . . .
C022 C 0.23755(6) 0.15905(6) 0.35982(2) 0.0543(8) Uani 1 1 d D . . . .
C023 C -0.3883(3) 0.10587(19) 0.46338(7) 0.0500(7) Uani 1 1 d . . . . .
H023 H -0.427929 0.047406 0.459491 0.060 Uiso 1 1 calc R . . . .
C024 C -0.5649(4) 0.07853(17) 0.20301(7) 0.0538(7) Uani 1 1 d . . . . .
H024 H -0.487752 0.124372 0.214939 0.065 Uiso 1 1 calc R . . . .
N025 N 2.0899(4) 1.16143(18) 0.24917(9) 0.0759(9) Uani 1 1 d . . . . .
C026 C 0.8775(3) 0.53992(14) 0.10212(6) 0.0435(6) Uani 1 1 d . . . . .
H026 H 0.840184 0.541399 0.077870 0.052 Uiso 1 1 calc R . . . .
C027 C -0.1790(3) 0.22142(18) 0.45990(8) 0.0558(8) Uani 1 1 d . . . . .
H027 H -0.074291 0.242602 0.453654 0.067 Uiso 1 1 calc R . . . .
C028 C 1.73225(4) 0.30043(2) 0.09338(2) 0.0561(3) Uani 1 1 d D U . . .
H02A H 1.685443 0.316384 0.117899 0.067 Uiso 1 1 calc R . . . .
H02B H 1.807636 0.349692 0.088885 0.067 Uiso 1 1 calc R . . . .
C029 C 0.2794(3) 0.12115(19) 0.38787(7) 0.0547(8) Uani 1 1 d . . . . .
H029 H 0.387017 0.114172 0.390310 0.066 Uiso 1 1 calc R . . . .
C02A C 0.0747(3) 0.17082(16) 0.35774(7) 0.0477(7) Uani 1 1 d . . . . .
H02T H 0.040252 0.195730 0.338532 0.057 Uiso 1 1 calc R . . . .
C02B C 1.8326(3) 1.05954(16) 0.17488(8) 0.0536(7) Uani 1 1 d . . . . .
N02C N 1.7979(4) 1.07877(15) 0.14744(7) 0.0716(8) Uani 1 1 d . . . . .
C02D C 1.9986(4) 1.10300(17) 0.23204(8) 0.0568(8) Uani 1 1 d . . . . .
C02E C -0.7567(3) 0.00917(17) 0.15257(7) 0.0531(7) Uani 1 1 d . . . . .
H02U H -0.811105 0.009715 0.130016 0.064 Uiso 1 1 calc R . . . .
C02F C -0.6411(4) 0.08043(18) 0.16754(8) 0.0594(8) Uani 1 1 d . . . . .
C02G C 2.0397(3) 0.93300(18) 0.31005(6) 0.0499(7) Uani 1 1 d . . . . .
H02G H 2.112768 0.960992 0.329865 0.060 Uiso 1 1 calc R . . . .
C02H C -0.0342(3) 0.14596(16) 0.38374(7) 0.0454(6) Uani 1 1 d . . . . .
H02V H -0.139944 0.156811 0.382537 0.055 Uiso 1 1 calc R . . . .
C02I C 2.01186(4) 0.12658(2) 0.06328(2) 0.0727(2) Uani 1 1 d D U . . .
H02C H 2.079323 0.144058 0.086408 0.087 Uiso 1 1 calc R . . . .
H02D H 1.935624 0.075509 0.065278 0.087 Uiso 1 1 calc R . . . .
C02J C 0.35962(4) 0.18771(3) 0.33089(2) 0.16017(18) Uani 1 1 d D U . . .
H02W H 0.398718 0.138000 0.316520 0.192 Uiso 1 1 calc R . . . .
H02X H 0.305160 0.213212 0.313206 0.192 Uiso 1 1 calc R . . . .
C02K C 2.0121(3) 0.8033(2) 0.34080(7) 0.0629(8) Uani 1 1 d . . . . .
H02E H 1.920207 0.762759 0.345379 0.094 Uiso 1 1 calc GR . . . .
H02F H 2.043268 0.844968 0.363687 0.094 Uiso 1 1 calc GR . . . .
H02H H 2.101059 0.773818 0.332963 0.094 Uiso 1 1 calc GR . . . .
C02L C 1.82526(4) 0.22584(2) 0.09425(2) 0.0645(2) Uani 1 1 d D U . . .
H02I H 1.901679 0.242128 0.115847 0.077 Uiso 1 1 calc R . . . .
H02J H 1.748416 0.176602 0.098213 0.077 Uiso 1 1 calc R . . . .
C02M C -0.4872(3) 0.1636(2) 0.47897(9) 0.0644(9) Uani 1 1 d . . . . .
H02Y H -0.591958 0.142892 0.485336 0.077 Uiso 1 1 calc R . . . .
C02N C -0.43586(5) 0.24994(3) 0.48528(3) 0.0755(10) Uani 1 1 d D . . . .
C02O C -0.2814(4) 0.2795(2) 0.47576(11) 0.0749(11) Uani 1 1 d . . . . .
H02Z H -0.243735 0.338198 0.479754 0.090 Uiso 1 1 calc R . . . .
C02P C 1.91887(4) 0.19882(2) 0.05823(2) 0.0624(2) Uani 1 1 d D U . . .
H02K H 1.843382 0.179075 0.036532 0.075 Uiso 1 1 calc R . . . .
H02L H 1.994746 0.247673 0.053499 0.075 Uiso 1 1 calc R . . . .
C02Q C -0.5965(5) 0.1520(2) 0.14818(10) 0.0792(11) Uani 1 1 d . . . . .
H02 H -0.638437 0.201069 0.161496 0.119 Uiso 1 1 calc GR . . . .
H H -0.641332 0.136463 0.122650 0.119 Uiso 1 1 calc GR . . . .
HA H -0.480287 0.165609 0.147652 0.119 Uiso 1 1 calc GR . . . .
C02R C 0.70498(3) 0.54479(6) 0.20049(2) 0.0977(7) Uani 1 1 d D U . . .
H02M H 0.700094 0.604723 0.210328 0.117 Uiso 1 1 calc R . . . .
H02N H 0.752070 0.523038 0.220587 0.117 Uiso 1 1 calc R . . . .
C02S C -0.55043(4) 0.31296(2) 0.50127(2) 0.1285(3) Uani 1 1 d D U . . .
H0AA H -0.487477 0.365975 0.515122 0.154 Uiso 1 1 calc R . . . .
HB H -0.623569 0.288477 0.518707 0.154 Uiso 1 1 calc R . . . .
C02T C 2.11865(6) 0.10716(12) 0.02882(2) 0.0944(4) Uani 1 1 d D U . . .
H02O H 2.050576 0.084067 0.006397 0.142 Uiso 1 1 calc GR . . . .
H02P H 2.184973 0.066242 0.032945 0.142 Uiso 1 1 calc GR . . . .
H02Q H 2.186968 0.159082 0.025628 0.142 Uiso 1 1 calc GR . . . .
C02U C 0.65451(4) 0.26960(4) 0.32640(2) 0.16142(12) Uani 1 1 d D U . . .
H1AA H 0.730849 0.318387 0.339665 0.194 Uiso 1 1 calc R . . . .
HC H 0.708585 0.219898 0.321799 0.194 Uiso 1 1 calc R . . . .
C02V C 0.50498(4) 0.25307(4) 0.35058(2) 0.16088(12) Uani 1 1 d D U . . .
H2AA H 0.539021 0.233529 0.372763 0.193 Uiso 1 1 calc R . . . .
HD H 0.467992 0.307240 0.359494 0.193 Uiso 1 1 calc R . . . .
C02W C 0.52942(3) 0.49678(4) 0.19243(2) 0.1954(5) Uani 1 1 d D U . . .
H02R H 0.547751 0.448265 0.173222 0.234 Uiso 1 1 calc R . . . .
H02S H 0.486382 0.534019 0.178191 0.234 Uiso 1 1 calc R . . . .
C02Y C -0.7360(3) -0.22494(2) 0.43469(3) 0.123(2) Uani 1 1 d D . . . .
H4AA H -0.670593 -0.252863 0.415429 0.148 Uiso 0.5 1 calc R . P A 2
HE H -0.690259 -0.226509 0.459345 0.148 Uiso 0.5 1 calc R . P A 2
C02Z C 0.59668(6) 0.28755(4) 0.28845(2) 0.16200(12) Uani 1 1 d D U . . .
H3AA H 0.542644 0.337012 0.295072 0.194 Uiso 1 1 calc R . . . .
HF H 0.512611 0.239484 0.278069 0.194 Uiso 1 1 calc R . . . .
C031 C 0.63657(9) 0.31403(5) 0.21652(2) 0.1743(8) Uani 1 1 d D U . . .
H03A H 0.562561 0.263039 0.205443 0.261 Uiso 1 1 calc GR . . . .
H03B H 0.724483 0.323121 0.199820 0.261 Uiso 1 1 calc GR . . . .
H03C H 0.580484 0.362269 0.220309 0.261 Uiso 1 1 calc GR . . . .
C033 C -0.64913(4) 0.33147(2) 0.46843(2) 0.1752(2) Uani 1 1 d D U . . .
H03D H -0.572124 0.351374 0.450614 0.210 Uiso 1 1 calc R . . . .
H03E H -0.710702 0.277217 0.455412 0.210 Uiso 1 1 calc R . . . .
C14 C 0.70425(5) 0.30384(5) 0.25500(2) 0.16226(16) Uani 1 1 d D U . . .
H14A H 0.765927 0.257137 0.249560 0.195 Uiso 1 1 calc R . . . .
H14B H 0.782035 0.355407 0.264441 0.195 Uiso 1 1 calc R . . . .
C4 C 0.25269(4) 0.37261(3) 0.19629(2) 0.0839(3) Uani 1 1 d D U . . .
H4A H 0.223882 0.366041 0.169567 0.101 Uiso 1 1 calc R . . . .
H4B H 0.306137 0.325046 0.199159 0.101 Uiso 1 1 calc R . . . .
C17 C 0.37211(4) 0.45710(2) 0.20909(2) 0.1857(5) Uani 1 1 d D U . . .
H17A H 0.304028 0.501006 0.211313 0.223 Uiso 1 1 calc R . . . .
H17B H 0.404090 0.455881 0.234938 0.223 Uiso 1 1 calc R . . . .
C15 C -0.86903(4) 0.41964(2) 0.44556(2) 0.1597(2) Uani 1 1 d D U . . .
H15A H -0.792126 0.444560 0.428952 0.192 Uiso 1 1 calc R . . . .
H15B H -0.926152 0.366255 0.430627 0.192 Uiso 1 1 calc R . . . .
C28 C -0.76837(4) 0.39571(2) 0.47665(2) 0.1761(2) Uani 1 1 d D U . . .
H28A H -0.845423 0.374631 0.494195 0.211 Uiso 1 1 calc R . . . .
H28B H -0.706139 0.448959 0.490482 0.211 Uiso 1 1 calc R . . . .
C33 C 0.09655(4) 0.36886(4) 0.21906(2) 0.1997(4) Uani 1 1 d D U . . .
H33A H 0.074585 0.312369 0.225349 0.240 Uiso 1 1 calc R . . . .
H33B H 0.008957 0.371904 0.201840 0.240 Uiso 1 1 calc R . . . .
C52 C 0.08150(15) 0.43394(4) 0.25591(2) 0.4827(5) Uani 1 1 d D U . . .
H52A H 0.185927 0.468042 0.263581 0.724 Uiso 1 1 calc GR . . . .
H52B H 0.042792 0.403858 0.275560 0.724 Uiso 1 1 calc GR . . . .
H52C H 0.006393 0.470497 0.251562 0.724 Uiso 1 1 calc GR . . . .
C40 C -0.99495(4) 0.47993(3) 0.45476(2) 0.2126(3) Uani 1 1 d D U . . .
H40A H -1.055476 0.463774 0.475985 0.255 Uiso 1 1 calc R . . . .
H40B H -0.935120 0.537277 0.463730 0.255 Uiso 1 1 calc R . . . .
C47 C -1.11996(5) 0.48600(6) 0.42422(2) 0.2763(4) Uani 1 1 d D U . . .
H47A H -1.221542 0.493459 0.435763 0.415 Uiso 1 1 calc GR . . . .
H47B H -1.135159 0.434295 0.405185 0.415 Uiso 1 1 calc GR . . . .
H47C H -1.081108 0.534029 0.412667 0.415 Uiso 1 1 calc GR . . . .
Br1 Br -0.7452(2) -0.30663(12) 0.40316(5) 0.1641(7) Uani 0.5 1 d . . 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
Se01 C00J 1.871(2) . ?
Se01 C018 1.918(2) . ?
Se02 C00Z 1.896(2) . ?
Se02 C01L 1.866(2) . ?
Br03 C00R 1.907(2) . ?
Br04 C00R 1.920(2) . ?
Br05 C02Y 1.9700(5) . ?
Br00 C02Y 1.912(2) . ?
S007 C00I 1.728(2) . ?
S007 C00O 1.766(2) . ?
S008 C013 1.732(2) . ?
S008 C020 1.761(3) . ?
O00A C00H 1.224(3) . ?
O00C C01C 1.223(3) . ?
C00D C00F 1.389(3) . ?
C00D C00I 1.454(2) . ?
C00D C00P 1.406(3) . ?
N00E C01O 1.142(3) . ?
C00F C00P 1.369(3) 2_765 ?
C00G C00I 1.403(3) . ?
C00G C00J 1.402(3) . ?
C00G C00K 1.511(3) . ?
C00H C00N 1.458(3) . ?
C00H C01H 1.463(3) . ?
C00J C00O 1.369(3) . ?
C00K C00P 1.551(3) . ?
C00K C00T 1.536(3) . ?
C00K C012 1.542(3) . ?
C00M C01E 1.370(3) . ?
C00M C01G 1.388(3) . ?
C00N C00S 1.394(3) . ?
C00N C01S 1.386(4) . ?
C00O C00X 1.396(3) . ?
C00Q C018 1.406(3) . ?
C00Q C01H 1.365(3) . ?
C00S C01B 1.482(3) . ?
C00S C01W 1.396(3) . ?
C00T C019 1.376(3) . ?
C00T C01G 1.402(3) . ?
N00U C016 1.137(4) . ?
C00V C00W 1.402(3) . ?
C00V C01F 1.395(3) . ?
C00W C013 1.451(3) . ?
C00W C01F 1.415(3) 2_556 ?
C00X C018 1.398(3) . ?
C00Y C014 1.344(3) . ?
C00Y C016 1.440(4) . ?
C00Y C01O 1.456(3) . ?
C00Z C017 1.416(3) . ?
C00Z C01R 1.415(4) . ?
C010 C014 1.469(3) . ?
C010 C01A 1.385(3) . ?
C010 C01P 1.426(3) . ?
C012 C01K 1.372(3) . ?
C012 C026 1.400(3) . ?
C013 C01N 1.369(4) . ?
C014 C01D 1.478(3) . ?
C015 C01I 1.375(4) . ?
C015 C01Q 1.545(3) . ?
C015 C02H 1.386(4) . ?
C017 C01D 1.368(4) . ?
C019 C01T 1.379(3) . ?
C01A C01C 1.492(3) . ?
C01A C024 1.360(4) . ?
C01B C01H 1.466(3) . ?
C01B C021 1.372(3) . ?
C01C C01D 1.496(3) . ?
C01E C01J 1.5398(5) . ?
C01E C01T 1.376(3) . ?
C01F C01Q 1.545(3) 2_556 ?
C01I C029 1.395(4) . ?
C01J C028 1.5398(5) . ?
C01K C01X 1.386(4) . ?
C01L C01N 1.419(3) . ?
C01L C020 1.392(3) . ?
C01M C01Q 1.520(3) . ?
C01M C023 1.391(3) . ?
C01M C027 1.383(4) . ?
C01N C01Q 1.528(3) . ?
C01P C02E 1.337(4) . ?
C01R C020 1.371(3) . ?
C01S C01V 1.384(3) . ?
C01V C02G 1.397(4) . ?
C01V C02K 1.529(4) . ?
C01W C02G 1.390(4) . ?
C01X C01Z 1.389(3) . ?
C01Y C01Z 1.375(3) . ?
C01Y C026 1.372(3) . ?
C01Z C02R 1.5399(5) . ?
C021 C02B 1.447(4) . ?
C021 C02D 1.420(3) . ?
C022 C029 1.349(3) . ?
C022 C02A 1.407(3) . ?
C022 C02J 1.5399(6) . ?
C023 C02M 1.384(4) . ?
C024 C02F 1.430(4) . ?
N025 C02D 1.177(4) . ?
C027 C02O 1.411(5) . ?
C028 C02L 1.5399(5) . ?
C02A C02H 1.375(3) . ?
C02B N02C 1.140(4) . ?
C02E C02F 1.392(4) . ?
C02F C02Q 1.459(5) . ?
C02I C02P 1.5399(5) . ?
C02I C02T 1.5399(6) . ?
C02J C02V 1.5399(5) . ?
C02L C02P 1.5399(5) . ?
C02M C02N 1.362(3) . ?
C02N C02O 1.369(4) . ?
C02N C02S 1.5399(6) . ?
C02R C02W 1.5400(5) . ?
C02S C033 1.5400(5) . ?
C02U C02V 1.5399(5) . ?
C02U C02Z 1.5398(5) . ?
C02W C17 1.5401(5) . ?
C02Y Br1 1.5523(19) . ?
C02Z C14 1.5398(5) . ?
C031 C14 1.5397(6) . ?
C033 C28 1.5400(5) . ?
C4 C17 1.5402(5) . ?
C4 C33 1.5400(5) . ?
C15 C28 1.5399(5) . ?
C15 C40 1.5399(5) . ?
C33 C52 1.5400(6) . ?
C40 C47 1.5400(6) . ?

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
C00J Se01 C018 87.03(9) . . ?
C01L Se02 C00Z 86.86(10) . . ?
C00I S007 C00O 88.90(10) . . ?
C013 S008 C020 89.82(11) . . ?
C00F C00D C00I 131.45(19) . . ?
C00F C00D C00P 121.63(16) . . ?
C00P C00D C00I 106.92(17) . . ?
C00P C00F C00D 117.36(19) 2_765 . ?
C00I C00G C00K 110.77(16) . . ?
C00J C00G C00I 110.93(19) . . ?
C00J C00G C00K 138.2(2) . . ?
O00A C00H C00N 127.3(2) . . ?
O00A C00H C01H 126.0(2) . . ?
C00N C00H C01H 106.70(18) . . ?
C00D C00I S007 135.64(17) . . ?
C00G C00I S007 114.01(14) . . ?
C00G C00I C00D 110.34(18) . . ?
C00G C00J Se01 135.87(18) . . ?
C00O C00J Se01 110.75(14) . . ?
C00O C00J C00G 113.4(2) . . ?
C00G C00K C00P 100.29(17) . . ?
C00G C00K C00T 114.29(16) . . ?
C00G C00K C012 107.63(15) . . ?
C00T C00K C00P 106.64(15) . . ?
C00T C00K C012 114.28(17) . . ?
C012 C00K C00P 112.95(16) . . ?
C01E C00M C01G 120.83(19) . . ?
C00S C00N C00H 110.8(2) . . ?
C01S C00N C00H 127.6(2) . . ?
C01S C00N C00S 121.6(2) . . ?
C00J C00O S007 112.78(14) . . ?
C00J C00O C00X 117.9(2) . . ?
C00X C00O S007 129.23(17) . . ?
C00D C00P C00K 111.51(16) . . ?
C00F C00P C00D 121.02(18) 2_765 . ?
C00F C00P C00K 127.5(2) 2_765 . ?
C01H C00Q C018 133.7(2) . . ?
Br03 C00R Br04 113.94(13) . . ?
C00N C00S C01B 107.60(18) . . ?
C00N C00S C01W 120.3(2) . . ?
C01W C00S C01B 132.1(2) . . ?
C019 C00T C00K 122.26(18) . . ?
C019 C00T C01G 117.2(2) . . ?
C01G C00T C00K 120.08(19) . . ?
C01F C00V C00W 116.5(2) . . ?
C00V C00W C013 131.2(2) . . ?
C00V C00W C01F 122.53(19) . 2_556 ?
C01F C00W C013 106.3(2) 2_556 . ?
C00O C00X C018 114.11(19) . . ?
C014 C00Y C016 124.9(2) . . ?
C014 C00Y C01O 122.5(2) . . ?
C016 C00Y C01O 112.60(19) . . ?
C017 C00Z Se02 129.78(19) . . ?
C01R C00Z Se02 110.53(14) . . ?
C01R C00Z C017 119.7(2) . . ?
C01A C010 C014 111.1(2) . . ?
C01A C010 C01P 116.0(2) . . ?
C01P C010 C014 132.88(19) . . ?
C01K C012 C00K 121.1(2) . . ?
C01K C012 C026 118.5(2) . . ?
C026 C012 C00K 120.32(19) . . ?
C00W C013 S008 135.29(19) . . ?
C01N C013 S008 114.01(16) . . ?
C01N C013 C00W 110.66(19) . . ?
C00Y C014 C010 125.6(2) . . ?
C00Y C014 C01D 127.8(2) . . ?
C010 C014 C01D 106.61(18) . . ?
C01I C015 C01Q 122.0(2) . . ?
C01I C015 C02H 118.1(2) . . ?
C02H C015 C01Q 119.8(2) . . ?
N00U C016 C00Y 178.5(3) . . ?
C01D C017 C00Z 132.4(2) . . ?
C00Q C018 Se01 129.45(17) . . ?
C00X C018 Se01 110.16(13) . . ?
C00X C018 C00Q 120.34(19) . . ?
C00T C019 C01T 121.7(2) . . ?
C010 C01A C01C 108.7(2) . . ?
C024 C01A C010 124.6(2) . . ?
C024 C01A C01C 126.7(2) . . ?
C01H C01B C00S 107.4(2) . . ?
C021 C01B C00S 123.09(19) . . ?
C021 C01B C01H 129.5(2) . . ?
O00C C01C C01A 127.2(2) . . ?
O00C C01C C01D 126.3(2) . . ?
C01A C01C C01D 106.46(18) . . ?
C014 C01D C01C 107.1(2) . . ?
C017 C01D C014 126.7(2) . . ?
C017 C01D C01C 126.16(19) . . ?
C00M C01E C01J 121.26(13) . . ?
C00M C01E C01T 118.75(14) . . ?
C01T C01E C01J 119.99(13) . . ?
C00V C01F C00W 121.0(2) . 2_556 ?
C00V C01F C01Q 126.9(2) . 2_556 ?
C00W C01F C01Q 112.10(17) 2_556 2_556 ?
C00M C01G C00T 120.7(2) . . ?
C00H C01H C01B 107.45(19) . . ?
C00Q C01H C00H 126.72(18) . . ?
C00Q C01H C01B 125.8(2) . . ?
C015 C01I C029 119.8(3) . . ?
C01E C01J C028 111.60(6) . . ?
C012 C01K C01X 120.1(2) . . ?
C01N C01L Se02 135.98(18) . . ?
C020 C01L Se02 111.24(15) . . ?
C020 C01L C01N 112.7(2) . . ?
C023 C01M C01Q 121.4(2) . . ?
C027 C01M C01Q 122.0(2) . . ?
C027 C01M C023 116.6(2) . . ?
C013 C01N C01L 111.9(2) . . ?
C013 C01N C01Q 112.00(19) . . ?
C01L C01N C01Q 136.1(2) . . ?
N00E C01O C00Y 177.7(3) . . ?
C02E C01P C010 119.6(2) . . ?
C01F C01Q C015 113.96(18) 2_556 . ?
C01M C01Q C015 113.4(2) . . ?
C01M C01Q C01F 108.56(18) . 2_556 ?
C01M C01Q C01N 113.09(18) . . ?
C01N C01Q C015 108.17(17) . . ?
C01N C01Q C01F 98.81(19) . 2_556 ?
C020 C01R C00Z 114.6(2) . . ?
C01V C01S C00N 118.6(2) . . ?
C01E C01T C019 120.8(2) . . ?
C01S C01V C02G 119.7(3) . . ?
C01S C01V C02K 120.7(2) . . ?
C02G C01V C02K 119.6(2) . . ?
C02G C01W C00S 117.4(2) . . ?
C01K C01X C01Z 121.47(19) . . ?
C026 C01Y C01Z 121.1(2) . . ?
C01X C01Z C02R 120.70(10) . . ?
C01Y C01Z C01X 117.89(14) . . ?
C01Y C01Z C02R 121.32(13) . . ?
C01L C020 S008 111.57(16) . . ?
C01R C020 S008 131.71(19) . . ?
C01R C020 C01L 116.7(2) . . ?
C01B C021 C02B 123.0(2) . . ?
C01B C021 C02D 123.8(2) . . ?
C02D C021 C02B 113.2(2) . . ?
C029 C022 C02A 116.78(16) . . ?
C029 C022 C02J 122.46(12) . . ?
C02A C022 C02J 120.75(12) . . ?
C02M C023 C01M 121.2(3) . . ?
C01A C024 C02F 119.0(2) . . ?
C01Y C026 C012 120.8(2) . . ?
C01M C027 C02O 121.6(3) . . ?
C01J C028 C02L 111.94(3) . . ?
C022 C029 C01I 123.1(2) . . ?
C02H C02A C022 120.9(2) . . ?
N02C C02B C021 176.7(3) . . ?
N025 C02D C021 175.5(3) . . ?
C01P C02E C02F 125.1(3) . . ?
C024 C02F C02Q 121.6(3) . . ?
C02E C02F C024 115.7(3) . . ?
C02E C02F C02Q 122.7(3) . . ?
C01W C02G C01V 122.3(2) . . ?
C02A C02H C015 121.3(2) . . ?
C02T C02I C02P 109.05(7) . . ?
C02V C02J C022 111.62(3) . . ?
C02P C02L C028 114.99(3) . . ?
C02N C02M C023 122.0(2) . . ?
C02M C02N C02O 118.31(19) . . ?
C02M C02N C02S 121.03(12) . . ?
C02O C02N C02S 120.62(15) . . ?
C02N C02O C027 120.3(3) . . ?
C02I C02P C02L 109.92(3) . . ?
C01Z C02R C02W 118.22(5) . . ?
C02N C02S C033 109.63(5) . . ?
C02Z C02U C02V 108.27(3) . . ?
C02J C02V C02U 116.45(3) . . ?
C02R C02W C17 146.77(5) . . ?
Br00 C02Y Br05 112.53(11) . . ?
Br1 C02Y Br05 129.40(10) . . ?
C02U C02Z C14 126.12(4) . . ?
C28 C033 C02S 120.07(3) . . ?
C02Z C14 C031 123.45(4) . . ?
C33 C4 C17 112.79(4) . . ?
C02W C17 C4 132.80(4) . . ?
C40 C15 C28 122.51(3) . . ?
C15 C28 C033 123.63(3) . . ?
C4 C33 C52 122.04(5) . . ?
C47 C40 C15 120.75(4) . . ?

_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 -0.500 0.000 1.000 212.8 74.9 ?
2 0.121 0.197 0.149 15.0 0.0 ?
3 -0.447 0.500 0.500 684.3 143.5 ?
4 -0.121 0.803 0.851 15.0 0.0 ?
5 0.157 0.869 0.699 7.2 0.0 ?
6 0.310 0.481 0.987 3.1 0.0 ?
7 0.299 0.953 0.362 3.6 0.0 ?
8 0.500 0.000 0.500 9.6 0.0 ?
9 0.389 0.383 0.911 2.6 0.0 ?
10 0.477 0.315 0.147 3.2 0.0 ?
11 0.523 0.685 0.853 3.2 0.0 ?
12 0.611 0.617 0.089 2.6 0.0 ?
13 0.690 0.519 0.013 3.1 0.0 ?
14 0.701 0.047 0.638 3.6 0.0 ?
15 0.843 0.131 0.301 7.2 0.0 ?

_smtbx_masks_void_probe_radius   0.8
_smtbx_masks_void_truncation_radius 0.8
_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 2.025
_oxdiff_exptl_absorpt_empirical_full_min 0.429
####################################################################### 
# 
# 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_tx2512b
_database_code_depnum_ccdc_archive 'CCDC 2173351'
loop_
_audit_author_name
_audit_author_address
'Can Yang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H43 N2 O S2)'
_chemical_formula_sum            'C96 H86 N4 O2 S4'
_chemical_formula_weight         1455.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSSe
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                   15.4840(4)
_cell_length_b                   17.9657(6)
_cell_length_c                   21.3443(7)
_cell_angle_alpha                103.159(3)
_cell_angle_beta                 110.252(3)
_cell_angle_gamma                99.365(2)
_cell_volume                     5231.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22022
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2300
_cell_measurement_theta_min      3.1360
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56589
_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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69185
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.992
_diffrn_reflns_theta_min         2.318
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  19.00   0.50    1.00    --  -46.45  19.00  60.00   62
  2  ω    -22.00  25.00   0.50    1.00    --  -46.45  19.00  30.00   94
  3  ω    -21.00  20.00   0.50    1.00    --  -46.45  19.00 -60.00   82
  4  ω    -57.00 -31.00   0.50    1.00    --  -46.45 125.00-150.00   52
  5  ω    -61.00 -35.00   0.50    4.00    --  -99.00 144.00-116.53   52
  6  ω    -89.00 -58.00   0.50    1.00    --  -46.45 125.00-150.00   62
  7  ω    -68.00 -28.00   0.50    4.00    --  -99.00  61.00 -90.00   80
  8  ω    -68.00 -43.00   0.50    4.00    --  -99.00  61.00 -30.00   50
  9  ω    -68.00  24.00   0.50    1.00    --  -46.45  77.00 -30.00  184
 10  ω    -69.00   0.00   0.50    1.00    --  -46.45 108.00 116.00  138
 11  ω    -60.00 -34.00   0.50    4.00    --  -99.00 108.00 116.00   52
 12  ω   -106.00 -71.00   0.50    4.00    --  -99.00 108.00 116.00   70
 13  ω   -125.00 -59.00   0.50    4.00    --  -99.00 143.00  90.03  132
 14  ω   -112.00 -83.00   0.50    4.00    --  -99.00 125.00   0.00   58
 15  ω   -108.00 -48.00   0.50    4.00    --  -99.00 110.00-101.50  120
 16  ω   -111.00 -27.00   0.50    4.00    --  -99.00 125.00-180.00  168
 17  ω   -126.00 -86.00   0.50    4.00    --  -99.00 144.00-116.53   80
 18  ω   -152.00-126.00   0.50    4.00    --  -99.00 -30.00-150.00   52
 19  ω   -115.00 -88.00   0.50    4.00    --  -99.00 -30.00-150.00   54
 20  ω   -118.00 -53.00   0.50    1.00    --  -46.45 -77.00 -90.00  130
 21  ω   -115.00 -90.00   0.50    4.00    --  -99.00-108.00  19.00   50
 22  ω   -157.00 -85.00   0.50    4.00    --  -99.00 -43.00  59.66  144
 23  ω   -135.00 -91.00   0.50    4.00    --  -99.00 -15.00 150.00   88
 24  ω   -158.00 -87.00   0.50    4.00    --  -99.00 -49.00 106.53  142
 25  ω   -166.00 -87.00   0.50    4.00    --  -99.00 -49.00  90.66  158
 26  ω   -162.00 -75.00   0.50    4.00    --  -99.00 -80.00 -19.86  174
 27  ω   -167.00 -86.00   0.50    4.00    --  -99.00 -46.00  37.11  162
 28  ω   -167.00-137.00   0.50    4.00    --  -99.00 -15.00 150.00   60
 29  ω      8.00  41.00   0.50    1.00    --   46.45-108.00  19.00   66
 30  ω     54.00  81.00   0.50    1.00    --   46.45-108.00  19.00   54
 31  ω     32.00 104.00   0.50    4.00    --  103.25 -77.00   0.00  144
 32  ω     72.00  98.00   0.50    4.00    --  103.25 -94.00  60.00   52
 33  ω     70.00 107.00   0.50    4.00    --  103.25-108.00  19.00   74
 34  ω     39.00 105.00   0.50    4.00    --  103.25 -94.00 -30.00  132
 35  ω     50.00  95.00   0.50    4.00    --  103.25-125.00-150.00   90
 36  ω     78.00 105.00   0.50    4.00    --  103.25 -94.00-180.00   54
 37  ω     33.00 102.00   0.50    4.00    --  103.25-125.00-180.00  138
 38  ω     32.00 109.00   0.50    4.00    --  103.25 -77.00-180.00  154
 39  ω     31.00 105.00   0.50    4.00    --  103.25-125.00 -30.00  148
 40  ω     33.00  69.00   0.50    4.00    --  103.25 -61.00   0.00   72
 41  ω     31.00  74.00   0.50    4.00    --  103.25 -61.00-120.00   86
 42  ω     89.00 163.00   0.50    4.00    --  103.25 108.00 116.00  148
 43  ω    139.00 168.00   0.50    4.00    --  103.25 125.00-150.00   58
 44  ω     88.00 120.00   0.50    4.00    --  103.25 125.00-150.00   64
 45  ω    -23.00  28.00   0.50    1.00    --   46.45 -19.00 120.00  102
;
_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      -0.1006955000
_diffrn_orient_matrix_UB_12      -0.0564438000
_diffrn_orient_matrix_UB_13      -0.0290971000
_diffrn_orient_matrix_UB_21      0.0027225000
_diffrn_orient_matrix_UB_22      -0.0254533000
_diffrn_orient_matrix_UB_23      -0.0731168000
_diffrn_orient_matrix_UB_31      0.0441006000
_diffrn_orient_matrix_UB_32      -0.0671122000
_diffrn_orient_matrix_UB_33      0.0184632000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                15891
_reflns_number_total             20329
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         20329
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.1840
_refine_ls_R_factor_gt           0.1688
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1850P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3979
_refine_ls_wR_factor_ref         0.4095
_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
2. Restrained distances
 C02W-C02D
 1.54 with sigma of 0.001
 C02W-C25
 1.54 with sigma of 0.001
 C25-C033
 1.54 with sigma of 0.001
 C033-C035
 1.54 with sigma of 0.001
 C035-C55
 1.54 with sigma of 0.001
 C0AA-C55
 1.54 with sigma of 0.001
 C02Q-C52
 1.54 with sigma of 0.001
 C02Q-C01P
 1.54 with sigma of 0.001
 C2AA-C52
 1.54 with sigma of 0.001
 C61-C2AA
 1.54 with sigma of 0.001
 C3AA-C1AA
 1.54 with sigma of 0.001
 C60-C61
 1.54 with sigma of 0.001
 C62-C60
 1.54 with sigma of 0.001
 C62-C61
 2.5 with sigma of 0.02
 C22-C031
 1.54 with sigma of 0.001
 C02T-C02U
 1.54 with sigma of 0.001
 C02U-C1AA
 1.54 with sigma of 0.001
 C1AA-C3AA
 1.54 with sigma of 0.001
 C73-C3AA
 1.54 with sigma of 0.001
 C73-C87
 1.54 with sigma of 0.001
 C02Y-C032
 1.54 with sigma of 0.001
 C032-C031
 1.54 with sigma of 0.001
 C036-C02Y
 1.54 with sigma of 0.001
 C87_$1-C52
 3.2 with sigma of 0.02
 C87_$1-C60
 3.5 with sigma of 0.02
 C52-C87_$1
 3.5 with sigma of 0.02
 C87_$1-C61
 3.8 with sigma of 0.02
 C87-C60_$1
 4 with sigma of 0.02
 C87-C52_$1
 4 with sigma of 0.02
 C87-C2AA_$1
 4 with sigma of 0.02
 C1AA-C87
 4 with sigma of 0.02
 C02U-C3AA
 2.8 with sigma of 0.02
 C61-C02X
 3.5 with sigma of 0.02
 C60-C73_$1
 4 with sigma of 0.02
3. Rigid bond restraints
 C02W, C25, C033, C035, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C0AA, C02W, C25, C033, C035, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1AA, C02T, C02U, C3AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02F, C02Y, C22, C031, C032, C036
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2AA, C02Q, C52, C60, C61, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1AA, C02T, C02U, C3AA, C73, C87
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02T, C02M
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C02W \\sim C25 \\sim C033 \\sim C035 \\sim C55: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C0AA \\sim C02W \\sim C25 \\sim C033 \\sim C035 \\sim C55: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C1AA \\sim C02T \\sim C02U \\sim C3AA: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C02F \\sim C02Y \\sim C22 \\sim C031 \\sim C032 \\sim C036: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C2AA \\sim C02Q \\sim C52 \\sim C60 \\sim C61 \\sim C62: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C1AA \\sim C02T \\sim C02U \\sim C3AA \\sim C73 \\sim C87: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C02M \\sim C02T: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
5.a Secondary CH2 refined with riding coordinates:
 C2AA(H2AA,H2AB), C02F(H02A,H02B), C02Q(H02C,H02D), C02Y(H02E,H02F), C031(H03A,
 H03B), C032(H03C,H03D), C036(H03E,H03F), C52(H52A,H52B), C60(H60A,H60B),
 C61(H61A,H61B), C1AA(H1AA,H1AB), C02T(H02I,H02K), C02U(H02M,H02O), C02W(H02P,
 H02Q), C3AA(H3AA,H3AB), C25(H25A,H25B), C033(H03G,H03H), C035(H03I,H03J),
 C55(H55A,H55B), C73(H73A,H73B)
5.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00J(H00J), C00M(H00M), C00X(H00X), C00Y(H00Y), C01B(H01B),
 C01E(H01E), C01L(H01L), C01O(H01O), C01U(H01U), C01Y(H01Y), C02L(H02L),
 C02N(H02N), C017(H017), C01D(H01F), C01H(H01H), C01I(H01I), C01Z(H01Z),
 C02E(H02G), C02H(H02H), C02J(H02J), C010(H010), C011(H011), C014(H014),
 C019(H019), C025(H025), C028(H028), C029(H029)
5.c Idealised Me refined as rotating group:
 C01T(H01A,H01C,H01D), C22(H22A,H22B,H22C), C62(H62A,H62B,H62C), C0AA(H0AA,
 H0AB,H0AC), C02X(H02R,H02S,H02T), C87(H87A,H87B,H87C)
;
_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
S001 S 0.24670(2) 0.45462(3) 0.53856(2) 0.04602(11) Uani 1 1 d . . . . .
S003 S 0.38242(3) 0.54233(3) 0.75797(2) 0.05410(13) Uani 1 1 d . . . . .
O00E O 0.40105(9) 0.54195(13) 0.89276(7) 0.0910(6) Uani 1 1 d . . . . .
N00T N 0.01245(13) 0.60766(12) 0.75685(11) 0.0920(7) Uani 1 1 d . . . . .
N020 N -0.01938(14) 0.56734(15) 0.93571(10) 0.0868(7) Uani 1 1 d . . . . .
C00D C 0.20788(10) 0.49456(11) 0.66291(7) 0.0457(5) Uani 1 1 d . . . . .
H00D H 0.141916 0.484428 0.641065 0.055 Uiso 1 1 calc R . . . .
C00G C 0.26726(10) 0.48551(11) 0.62692(8) 0.0467(5) Uani 1 1 d . . . . .
C00H C 0.42672(9) 0.48670(10) 0.51966(7) 0.0418(4) Uani 1 1 d . . . . .
C00I C 0.36916(10) 0.48299(11) 0.56254(7) 0.0440(5) Uani 1 1 d . . . . .
C00J C 0.56144(12) 0.44117(11) 0.70627(8) 0.0506(5) Uani 1 1 d . . . . .
H00J H 0.496423 0.418922 0.691539 0.061 Uiso 1 1 calc R . . . .
C00K C 0.36407(9) 0.51555(11) 0.67220(7) 0.0430(5) Uani 1 1 d . . . . .
C00M C 0.40397(10) 0.46305(10) 0.45087(7) 0.0433(4) Uani 1 1 d . . . . .
H00M H 0.341312 0.438667 0.419006 0.052 Uiso 1 1 calc R . . . .
C00O C 0.55397(9) 0.63728(11) 0.67940(7) 0.0470(5) Uani 1 1 d . . . . .
C00Q C 0.42212(10) 0.51444(10) 0.63258(7) 0.0432(4) Uani 1 1 d . . . . .
C00S C 0.52860(9) 0.54967(11) 0.64717(7) 0.0440(5) Uani 1 1 d . . . . .
C00V C 0.25834(11) 0.52031(14) 0.73473(9) 0.0601(6) Uani 1 1 d . . . . .
C00W C 0.47886(10) 0.47654(11) 0.42848(8) 0.0457(5) Uani 1 1 d . . . . .
C00X C 0.59752(13) 0.67593(13) 0.75292(9) 0.0579(6) Uani 1 1 d . . . . .
H00X H 0.611870 0.646294 0.783829 0.069 Uiso 1 1 calc R . . . .
C00Y C 0.52963(13) 0.68862(13) 0.63693(9) 0.0598(6) Uani 1 1 d . . . . .
H00Y H 0.497815 0.666750 0.588509 0.072 Uiso 1 1 calc R . . . .
C00Z C 0.59424(10) 0.50836(12) 0.69131(7) 0.0486(5) Uani 1 1 d . . . . .
C01B C 0.55173(15) 0.76654(15) 0.66554(12) 0.0716(7) Uani 1 1 d . . . . .
H01B H 0.536382 0.797822 0.636204 0.086 Uiso 1 1 calc R . . . .
C01E C 0.20886(12) 0.53386(14) 0.77962(9) 0.0608(6) Uani 1 1 d . . . . .
H01E H 0.146946 0.536796 0.756667 0.073 Uiso 1 1 calc R . . . .
C01L C 0.69557(10) 0.54340(14) 0.71815(8) 0.0599(6) Uani 1 1 d . . . . .
H01L H 0.719456 0.589861 0.710436 0.072 Uiso 1 1 calc R . . . .
C01M C 0.72626(14) 0.43846(13) 0.76983(10) 0.0623(6) Uani 1 1 d . . . . .
C01O C 0.75634(12) 0.50567(14) 0.75585(9) 0.0621(6) Uani 1 1 d . . . . .
H01O H 0.821737 0.527798 0.772576 0.075 Uiso 1 1 calc R . . . .
C01P C 0.59647(15) 0.80301(2) 0.73692(11) 0.0789(9) Uani 1 1 d D . . . .
C01T C 0.37944(17) 0.43197(17) 1.11171(10) 0.0811(9) Uani 1 1 d . . . . .
H01A H 0.423854 0.408403 1.097673 0.122 Uiso 1 1 calc GR . . . .
H01C H 0.337345 0.393018 1.119493 0.122 Uiso 1 1 calc GR . . . .
H01D H 0.413724 0.475276 1.154236 0.122 Uiso 1 1 calc GR . . . .
C01U C 0.61719(19) 0.75211(18) 0.77686(13) 0.0824(10) Uani 1 1 d . . . . .
H01U H 0.648045 0.774973 0.825247 0.099 Uiso 1 1 calc R . . . .
C01V C 0.04751(12) 0.59126(17) 0.80543(12) 0.0751(8) Uani 1 1 d . . . . .
C01W C 0.23410(14) 0.54361(19) 0.85070(10) 0.0867(9) Uani 1 1 d . . . . .
C01Y C 0.35905(14) 0.48096(17) 1.00748(10) 0.0756(8) Uani 1 1 d . . . . .
H01Y H 0.418073 0.473765 1.009746 0.091 Uiso 1 1 calc R . . . .
C02A C 0.32256(15) 0.46181(17) 1.05534(11) 0.0785(8) Uani 1 1 d . . . . .
C2AA C 0.78218(3) 1.02298(2) 0.85940(2) 0.3613(3) Uani 1 1 d D U . . .
H2AA H 0.816085 1.025346 0.907770 0.434 Uiso 1 1 calc R . . . .
H2AB H 0.737022 1.054341 0.860568 0.434 Uiso 1 1 calc R . . . .
C02B C 0.02930(14) 0.56625(16) 0.90718(11) 0.0756(8) Uani 1 1 d . . . . .
C02C C 0.30599(13) 0.51062(17) 0.95703(9) 0.0718(8) Uani 1 1 d . . . . .
C02F C 0.7953(2) 0.39838(18) 0.81141(15) 0.1056(6) Uani 1 1 d . U . . .
H02A H 0.761658 0.346671 0.809105 0.127 Uiso 1 1 calc R . . . .
H02B H 0.828357 0.430507 0.860202 0.127 Uiso 1 1 calc R . . . .
C02L C 0.22941(14) 0.46692(18) 1.04525(9) 0.0823(8) Uani 1 1 d . . . . .
H02L H 0.202602 0.450257 1.074193 0.099 Uiso 1 1 calc R . . . .
C02N C 0.17662(16) 0.49515(17) 0.99499(11) 0.0751(8) Uani 1 1 d . . . . .
H02N H 0.116540 0.500406 0.991622 0.090 Uiso 1 1 calc R . . . .
C02Q C 0.61951(3) 0.89385(2) 0.76599(4) 0.1990(8) Uani 1 1 d D U . . .
H02C H 0.571728 0.906424 0.783308 0.239 Uiso 1 1 calc R . . . .
H02D H 0.612744 0.915298 0.727264 0.239 Uiso 1 1 calc R . . . .
C02Y C 0.95491(2) 0.37735(2) 0.83120(3) 0.1911(4) Uani 1 1 d D U . . .
H02E H 0.996776 0.430328 0.856565 0.229 Uiso 1 1 calc R . . . .
H02F H 0.926210 0.363535 0.862242 0.229 Uiso 1 1 calc R . . . .
C017 C 0.62973(14) 0.40717(14) 0.74469(10) 0.0663(7) Uani 1 1 d . . . . .
H017 H 0.607718 0.360838 0.753363 0.080 Uiso 1 1 calc R . . . .
C22 C 1.14773(3) 0.32072(6) 0.76138(2) 0.1021(5) Uani 1 1 d D U . . .
H22A H 1.101330 0.335700 0.726714 0.153 Uiso 1 1 calc GR . . . .
H22B H 1.160513 0.273510 0.739055 0.153 Uiso 1 1 calc GR . . . .
H22C H 1.205645 0.362764 0.784452 0.153 Uiso 1 1 calc GR . . . .
C022 C 0.08546(13) 0.56283(17) 0.86665(11) 0.0725(8) Uani 1 1 d . . . . .
C024 C 0.21343(14) 0.51597(16) 0.94894(10) 0.0681(7) Uani 1 1 d . . . . .
C026 C 0.16893(14) 0.53943(16) 0.88347(11) 0.0681(7) Uani 1 1 d . . . . .
C027 C 0.32591(13) 0.53301(16) 0.89888(9) 0.0720(7) Uani 1 1 d . . . . .
C031 C 1.10876(2) 0.30500(4) 0.81579(2) 0.1765(4) Uani 1 1 d D U . . .
H03A H 1.097222 0.248155 0.807156 0.212 Uiso 1 1 calc R . . . .
H03B H 1.163305 0.328409 0.860349 0.212 Uiso 1 1 calc R . . . .
C032 C 1.02422(2) 0.32470(2) 0.83212(3) 0.0984(3) Uani 1 1 d D U . . .
H03C H 1.047675 0.327585 0.881281 0.118 Uiso 1 1 calc R . . . .
H03D H 0.978291 0.273223 0.808409 0.118 Uiso 1 1 calc R . . . .
C036 C 0.87214(3) 0.38996(4) 0.77262(3) 0.1311(3) Uani 1 1 d D U . . .
H03E H 0.845798 0.344929 0.730328 0.157 Uiso 1 1 calc R . . . .
H03F H 0.891598 0.437752 0.761565 0.157 Uiso 1 1 calc R . . . .
C52 C 0.71861(3) 0.93725(2) 0.82490(4) 0.3607(7) Uani 1 1 d D U . . .
H52A H 0.714358 0.921677 0.864589 0.433 Uiso 1 1 calc R . . . .
H52B H 0.760064 0.908494 0.810766 0.433 Uiso 1 1 calc R . . . .
C60 C 0.94559(2) 1.05353(3) 0.83517(2) 0.4217(4) Uani 1 1 d D U . . .
H60A H 0.926423 1.010729 0.792048 0.506 Uiso 1 1 calc R . . . .
H60B H 0.986630 1.099120 0.833215 0.506 Uiso 1 1 calc R . . . .
C61 C 0.85710(2) 1.07470(3) 0.84394(2) 0.3826(3) Uani 1 1 d D U . . .
H61A H 0.821734 1.085604 0.801202 0.459 Uiso 1 1 calc R . . . .
H61B H 0.881093 1.124882 0.881076 0.459 Uiso 1 1 calc R . . . .
C62 C 0.99894(7) 1.02789(3) 0.89881(2) 0.3801(4) Uani 1 1 d D U . . .
H62A H 1.052354 1.011033 0.893345 0.570 Uiso 1 1 calc GR . . . .
H62B H 0.956469 0.984869 0.901883 0.570 Uiso 1 1 calc GR . . . .
H62C H 1.021251 1.071782 0.940879 0.570 Uiso 1 1 calc GR . . . .
S002 S 0.18198(3) 0.53951(3) 0.39161(2) 0.04880(12) Uani 1 1 d . . . . .
S004 S 0.32462(3) 0.77480(3) 0.51936(2) 0.05195(12) Uani 1 1 d . . . . .
O00C O 0.46295(12) 0.90861(9) 0.58624(8) 0.0772(5) Uani 1 1 d . . . . .
N01C N 0.47576(18) 0.80495(15) 0.29643(11) 0.1071(8) Uani 1 1 d . . . . .
N02K N 0.72594(17) 0.97308(17) 0.38439(16) 0.1133(11) Uani 1 1 d . . . . .
C0AA C 0.75954(3) 0.76149(3) 1.07954(5) 0.3796(4) Uani 1 1 d D U . . .
H0AA H 0.738704 0.729248 1.104481 0.569 Uiso 1 1 calc GR . . . .
H0AB H 0.814988 0.803346 1.111799 0.569 Uiso 1 1 calc GR . . . .
H0AC H 0.775046 0.729486 1.044477 0.569 Uiso 1 1 calc GR . . . .
C00F C 0.05825(9) 0.52125(9) 0.46869(8) 0.0396(4) Uani 1 1 d . . . . .
C00L C 0.25900(10) 0.63426(11) 0.42630(8) 0.0471(5) Uani 1 1 d . . . . .
C00P C 0.13222(10) 0.56620(11) 0.45283(8) 0.0450(5) Uani 1 1 d . . . . .
C00R C 0.18820(11) 0.69119(12) 0.62375(9) 0.0538(5) Uani 1 1 d . . . . .
C00U C 0.58953(11) 0.90809(13) 0.41317(10) 0.0610(6) Uani 1 1 d . . . . .
C1AA C 0.02502(3) 0.94204(2) 0.32947(2) 0.28777(14) Uani 1 1 d D U . . .
H1AA H -0.026908 0.941440 0.287589 0.345 Uiso 1 1 calc R . . . .
H1AB H 0.066554 0.914814 0.313829 0.345 Uiso 1 1 calc R . . . .
C01D C 0.44926(14) 0.80219(12) 0.45027(10) 0.0621(6) Uani 1 1 d . . . . .
H01F H 0.459127 0.781477 0.409982 0.075 Uiso 1 1 calc R . . . .
C01F C 0.52648(15) 0.85038(16) 0.34914(12) 0.0804(8) Uani 1 1 d . . . . .
C01G C 0.37731(11) 0.74853(11) 0.45781(9) 0.0499(5) Uani 1 1 d . . . . .
C01H C 0.11335(13) 0.80003(12) 0.54524(14) 0.0753(8) Uani 1 1 d . . . . .
H01H H 0.174020 0.818470 0.581183 0.090 Uiso 1 1 calc R . . . .
C01I C 0.33888(14) 0.70938(15) 0.71900(10) 0.0656(7) Uani 1 1 d . . . . .
H01I H 0.401384 0.705190 0.734130 0.079 Uiso 1 1 calc R . . . .
C01N C 0.51659(14) 0.92139(12) 0.55401(13) 0.0713(7) Uani 1 1 d . . . . .
C01Q C 0.60227(15) 0.99246(14) 0.58627(13) 0.0772(8) Uani 1 1 d . . . . .
C01R C 0.50619(12) 0.87580(12) 0.48784(10) 0.0559(6) Uani 1 1 d . . . . .
C01S C 0.57787(13) 0.91837(12) 0.46692(12) 0.0761(7) Uani 1 1 d . . . . .
C01X C 0.63827(13) 0.99051(13) 0.53146(13) 0.0731(7) Uani 1 1 d . . . . .
C01Z C -0.02437(14) 0.69463(13) 0.46815(12) 0.0678(7) Uani 1 1 d . . . . .
H01Z H -0.057347 0.641295 0.451314 0.081 Uiso 1 1 calc R . . . .
C02D C 0.30488(9) 0.73913(11) 0.76692(2) 0.0911(10) Uani 1 1 d D . . . .
C02E C 0.20672(17) 0.74256(19) 0.74495(13) 0.0906(10) Uani 1 1 d . . . . .
H02G H 0.180702 0.759685 0.777146 0.109 Uiso 1 1 calc R . . . .
C02H C 0.07009(14) 0.85448(14) 0.51603(16) 0.1025(9) Uani 1 1 d . . . . .
H02H H 0.103365 0.907703 0.532297 0.123 Uiso 1 1 calc R . . . .
C02I C 0.67363(17) 0.94686(17) 0.39865(12) 0.0963(8) Uani 1 1 d . . . . .
C02J C 0.7477(2) 1.11461(17) 0.6084(2) 0.1256(14) Uani 1 1 d . . . . .
H02J H 0.795109 1.158194 0.614866 0.151 Uiso 1 1 calc R . . . .
C02M C -0.01639(18) 0.83117(19) 0.4663(2) 0.1630(5) Uani 1 1 d . U . . .
C02P C 0.71580(18) 1.11654(17) 0.66090(19) 0.1006(12) Uani 1 1 d . . . . .
C02T C -0.06932(3) 0.87421(6) 0.41349(2) 0.28644(17) Uani 1 1 d D U . . .
H02I H -0.133784 0.841430 0.384568 0.344 Uiso 1 1 calc R . . . .
H02K H -0.073706 0.923944 0.440103 0.344 Uiso 1 1 calc R . . . .
C02U C -0.01869(2) 0.89099(3) 0.36553(2) 0.28705(14) Uani 1 1 d D U . . .
H02M H 0.035889 0.871126 0.385461 0.344 Uiso 1 1 calc R . . . .
H02O H -0.060550 0.847721 0.323700 0.344 Uiso 1 1 calc R . . . .
C02W C 0.36510(2) 0.75811(7) 0.84584(2) 0.1972(17) Uani 1 1 d D U . . .
H02P H 0.360067 0.709086 0.857804 0.237 Uiso 1 1 calc R . . . .
H02Q H 0.338274 0.791926 0.871970 0.237 Uiso 1 1 calc R . . . .
C02X C 0.7610(3) 1.1720(2) 0.7249(3) 0.184(3) Uani 1 1 d D . . . .
H02R H 0.823844 1.166075 0.747469 0.276 Uiso 1 1 calc GR . . . .
H02S H 0.725420 1.165272 0.753098 0.276 Uiso 1 1 calc GR . . . .
H02T H 0.765887 1.223942 0.719511 0.276 Uiso 1 1 calc GR . . . .
C3AA C 0.08223(2) 1.02921(2) 0.36807(3) 0.28825(17) Uani 1 1 d D U . . .
H3AA H 0.035960 1.059512 0.355683 0.346 Uiso 1 1 calc R . . . .
H3AB H 0.098613 1.034839 0.417385 0.346 Uiso 1 1 calc R . . . .
C010 C 0.28235(13) 0.68491(12) 0.64761(9) 0.0546(6) Uani 1 1 d . . . . .
H010 H 0.307070 0.664296 0.615517 0.065 Uiso 1 1 calc R . . . .
C011 C 0.33662(11) 0.67448(11) 0.41474(9) 0.0492(5) Uani 1 1 d . . . . .
H011 H 0.356888 0.651421 0.380579 0.059 Uiso 1 1 calc R . . . .
C012 C 0.17084(10) 0.64008(10) 0.49684(8) 0.0455(5) Uani 1 1 d . . . . .
C013 C 0.12310(11) 0.66249(12) 0.54637(10) 0.0578(6) Uani 1 1 d . . . . .
C014 C 0.00332(10) 0.44367(11) 0.44141(8) 0.0455(5) Uani 1 1 d . . . . .
H014 H 0.005564 0.408714 0.402838 0.055 Uiso 1 1 calc R . . . .
C015 C 0.24592(10) 0.68366(10) 0.48311(8) 0.0458(5) Uani 1 1 d . . . . .
C016 C -0.05309(11) 0.42077(11) 0.47245(9) 0.0502(5) Uani 1 1 d . . . . .
C018 C 0.06873(12) 0.72171(11) 0.52226(11) 0.0568(6) Uani 1 1 d . . . . .
C019 C 0.15416(12) 0.71926(14) 0.67425(11) 0.0677(7) Uani 1 1 d . . . . .
H019 H 0.091256 0.722420 0.658906 0.081 Uiso 1 1 calc R . . . .
C25 C 0.47151(2) 0.79914(7) 0.86958(2) 0.2479(6) Uani 1 1 d D U . . .
H25A H 0.478606 0.848020 0.857507 0.298 Uiso 1 1 calc R . . . .
H25B H 0.501323 0.764828 0.846806 0.298 Uiso 1 1 calc R . . . .
C025 C -0.06540(17) 0.75039(15) 0.44071(16) 0.0950(9) Uani 1 1 d . . . . .
H025 H -0.126177 0.733587 0.404939 0.114 Uiso 1 1 calc R . . . .
C028 C 0.71462(14) 1.05221(12) 0.54543(13) 0.0706(7) Uani 1 1 d . . . . .
H028 H 0.743692 1.052595 0.513941 0.085 Uiso 1 1 calc R . . . .
C029 C 0.63778(17) 1.05022(14) 0.64904(15) 0.0776(9) Uani 1 1 d . . . . .
H029 H 0.613449 1.047570 0.682900 0.093 Uiso 1 1 calc R . . . .
C033 C 0.51818(2) 0.81659(3) 0.94970(2) 0.2470(4) Uani 1 1 d D U . . .
H03G H 0.473054 0.791450 0.965681 0.296 Uiso 1 1 calc R . . . .
H03H H 0.536162 0.873278 0.972649 0.296 Uiso 1 1 calc R . . . .
C035 C 0.60728(2) 0.78472(3) 0.96899(2) 0.2743(3) Uani 1 1 d D U . . .
H03I H 0.644381 0.804808 0.945058 0.329 Uiso 1 1 calc R . . . .
H03J H 0.584427 0.727794 0.946849 0.329 Uiso 1 1 calc R . . . .
C55 C 0.67915(3) 0.79740(3) 1.04401(2) 0.3256(3) Uani 1 1 d D U . . .
H55A H 0.710918 0.853527 1.059959 0.391 Uiso 1 1 calc R . . . .
H55B H 0.638441 0.792192 1.069422 0.391 Uiso 1 1 calc R . . . .
C73 C 0.17274(2) 1.07634(4) 0.36552(2) 0.3829(3) Uani 1 1 d D U . . .
H73A H 0.214685 1.090656 0.414708 0.460 Uiso 1 1 calc R . . . .
H73B H 0.153186 1.124112 0.360842 0.460 Uiso 1 1 calc R . . . .
C87 C 0.24909(2) 1.0842(2) 0.33479(2) 0.6454(19) Uani 1 1 d D U . . .
H87A H 0.265311 1.137144 0.332590 0.968 Uiso 1 1 calc GR . . . .
H87B H 0.224515 1.047259 0.288454 0.968 Uiso 1 1 calc GR . . . .
H87C H 0.305023 1.073012 0.364183 0.968 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00G 1.7367(17) . ?
S001 C00I 1.7356(15) . ?
S003 C00K 1.6906(16) . ?
S003 C00V 1.7599(17) . ?
O00E C027 1.204(3) . ?
N00T C01V 1.122(3) . ?
N020 C02B 1.121(4) . ?
C00D C00G 1.394(3) . ?
C00D C00V 1.380(2) . ?
C00G C00K 1.4031(17) . ?
C00H C00I 1.486(2) . ?
C00H C00M 1.330(2) . ?
C00H C00W 1.4253(17) 2_666 ?
C00I C00Q 1.3574(18) . ?
C00J C00Z 1.380(3) . ?
C00J C017 1.415(3) . ?
C00K C00Q 1.431(2) . ?
C00M C00W 1.406(3) . ?
C00O C00S 1.491(3) . ?
C00O C00X 1.421(2) . ?
C00O C00Y 1.439(3) . ?
C00Q C00S 1.559(2) . ?
C00S C00W 1.533(2) 2_666 ?
C00S C00Z 1.540(3) . ?
C00V C01E 1.424(3) . ?
C00X C01U 1.290(4) . ?
C00Y C01B 1.327(3) . ?
C00Z C01L 1.442(2) . ?
C01B C01P 1.378(3) . ?
C01E C01W 1.390(3) . ?
C01L C01O 1.387(3) . ?
C01M C01O 1.357(3) . ?
C01M C02F 1.528(4) . ?
C01M C017 1.368(3) . ?
C01P C01U 1.388(4) . ?
C01P C02Q 1.5400(5) . ?
C01T C02A 1.491(4) . ?
C01V C022 1.478(4) . ?
C01W C026 1.415(3) . ?
C01W C027 1.510(3) . ?
C01Y C02A 1.406(4) . ?
C01Y C02C 1.382(4) . ?
C02A C02L 1.404(3) . ?
C2AA C52 1.5400(4) . ?
C2AA C61 1.5400(5) . ?
C02B C022 1.422(4) . ?
C02C C024 1.405(3) . ?
C02C C027 1.500(3) . ?
C02F C036 1.675(4) . ?
C02L C02N 1.361(4) . ?
C02N C024 1.385(4) . ?
C02Q C52 1.5401(5) . ?
C02Y C032 1.5397(5) . ?
C02Y C036 1.5400(6) . ?
C22 C031 1.5401(6) . ?
C022 C026 1.378(3) . ?
C024 C026 1.517(3) . ?
C031 C032 1.5398(5) . ?
C60 C61 1.5401(5) . ?
C60 C62 1.5401(6) . ?
S002 C00L 1.7385(17) . ?
S002 C00P 1.7500(18) . ?
S004 C01G 1.789(2) . ?
S004 C015 1.6988(16) . ?
O00C C01N 1.273(3) . ?
N01C C01F 1.145(3) . ?
N02K C02I 1.040(4) . ?
C0AA C55 1.5400(6) . ?
C00F C00P 1.473(2) . ?
C00F C014 1.381(2) . ?
C00F C016 1.473(3) 2_566 ?
C00L C011 1.425(3) . ?
C00L C015 1.427(2) . ?
C00P C012 1.337(2) . ?
C00R C010 1.401(3) . ?
C00R C013 1.517(2) . ?
C00R C019 1.388(3) . ?
C00U C01F 1.413(3) . ?
C00U C01S 1.200(3) . ?
C00U C02I 1.536(3) . ?
C1AA C02U 1.5401(5) . ?
C1AA C3AA 1.5401(3) . ?
C01D C01G 1.429(3) . ?
C01D C01R 1.348(2) . ?
C01G C011 1.335(2) . ?
C01H C02H 1.413(4) . ?
C01H C018 1.354(3) . ?
C01I C02D 1.351(3) . ?
C01I C010 1.389(2) . ?
C01N C01Q 1.510(3) . ?
C01N C01R 1.402(3) . ?
C01Q C01X 1.456(4) . ?
C01Q C029 1.358(3) . ?
C01R C01S 1.496(3) . ?
C01S C01X 1.534(3) . ?
C01X C028 1.376(3) . ?
C01Z C018 1.419(2) . ?
C01Z C025 1.402(4) . ?
C02D C02E 1.444(3) . ?
C02D C02W 1.5399(5) . ?
C02E C019 1.366(3) . ?
C02H C02M 1.314(3) . ?
C02J C02P 1.368(6) . ?
C02J C028 1.406(4) . ?
C02M C02T 1.582(4) . ?
C02M C025 1.405(4) . ?
C02P C02X 1.357(5) . ?
C02P C029 1.458(4) . ?
C02T C02U 1.5402(6) . ?
C02W C25 1.5399(5) . ?
C3AA C73 1.5400(5) . ?
C012 C013 1.507(3) . ?
C012 C015 1.447(3) . ?
C013 C016 1.572(3) 2_566 ?
C013 C018 1.532(3) . ?
C014 C016 1.334(3) . ?
C25 C033 1.5401(4) . ?
C033 C035 1.5400(5) . ?
C035 C55 1.5400(4) . ?
C73 C87 1.5401(6) . ?

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
C00I S001 C00G 88.55(7) . . ?
C00K S003 C00V 90.19(8) . . ?
C00V C00D C00G 112.16(13) . . ?
C00D C00G S001 133.61(10) . . ?
C00D C00G C00K 111.86(13) . . ?
C00K C00G S001 114.16(13) . . ?
C00M C00H C00I 132.74(12) . . ?
C00M C00H C00W 124.58(16) . 2_666 ?
C00W C00H C00I 102.67(12) 2_666 . ?
C00H C00I S001 131.29(10) . . ?
C00Q C00I S001 115.11(13) . . ?
C00Q C00I C00H 113.27(12) . . ?
C00Z C00J C017 117.99(17) . . ?
C00G C00K S003 113.26(13) . . ?
C00G C00K C00Q 110.14(13) . . ?
C00Q C00K S003 136.59(9) . . ?
C00H C00M C00W 117.03(12) . . ?
C00X C00O C00S 123.69(18) . . ?
C00X C00O C00Y 115.02(18) . . ?
C00Y C00O C00S 121.18(13) . . ?
C00I C00Q C00K 112.01(12) . . ?
C00I C00Q C00S 110.53(14) . . ?
C00K C00Q C00S 136.84(12) . . ?
C00O C00S C00Q 108.81(14) . . ?
C00O C00S C00W 114.23(16) . 2_666 ?
C00O C00S C00Z 113.76(11) . . ?
C00W C00S C00Q 98.35(10) 2_666 . ?
C00W C00S C00Z 109.58(15) 2_666 . ?
C00Z C00S C00Q 111.08(15) . . ?
C00D C00V S003 111.89(14) . . ?
C00D C00V C01E 119.62(14) . . ?
C01E C00V S003 128.11(11) . . ?
C00H C00W C00S 114.90(14) 2_666 2_666 ?
C00M C00W C00H 118.38(14) . 2_666 ?
C00M C00W C00S 126.57(11) . 2_666 ?
C01U C00X C00O 120.1(2) . . ?
C01B C00Y C00O 121.26(18) . . ?
C00J C00Z C00S 123.87(14) . . ?
C00J C00Z C01L 119.33(18) . . ?
C01L C00Z C00S 116.80(18) . . ?
C00Y C01B C01P 122.7(2) . . ?
C01W C01E C00V 133.17(18) . . ?
C01O C01L C00Z 117.9(2) . . ?
C01O C01M C02F 122.6(2) . . ?
C01O C01M C017 116.8(2) . . ?
C017 C01M C02F 120.6(2) . . ?
C01M C01O C01L 124.04(17) . . ?
C01B C01P C01U 114.97(16) . . ?
C01B C01P C02Q 119.48(17) . . ?
C01U C01P C02Q 125.55(17) . . ?
C00X C01U C01P 125.9(2) . . ?
N00T C01V C022 174.4(2) . . ?
C01E C01W C026 124.75(17) . . ?
C01E C01W C027 124.7(2) . . ?
C026 C01W C027 107.8(2) . . ?
C02C C01Y C02A 119.1(2) . . ?
C01Y C02A C01T 120.3(2) . . ?
C02L C02A C01T 121.8(2) . . ?
C02L C02A C01Y 117.8(2) . . ?
C52 C2AA C61 134.66(5) . . ?
N020 C02B C022 176.1(2) . . ?
C01Y C02C C024 121.5(2) . . ?
C01Y C02C C027 130.1(2) . . ?
C024 C02C C027 108.1(2) . . ?
C01M C02F C036 104.7(2) . . ?
C02N C02L C02A 122.9(2) . . ?
C02L C02N C024 119.2(2) . . ?
C01P C02Q C52 117.23(8) . . ?
C032 C02Y C036 134.03(5) . . ?
C01M C017 C00J 123.8(2) . . ?
C02B C022 C01V 112.7(2) . . ?
C026 C022 C01V 122.7(2) . . ?
C026 C022 C02B 124.6(2) . . ?
C02C C024 C026 108.9(2) . . ?
C02N C024 C02C 119.2(2) . . ?
C02N C024 C026 131.7(2) . . ?
C01W C026 C024 108.1(2) . . ?
C022 C026 C01W 127.6(2) . . ?
C022 C026 C024 123.8(2) . . ?
O00E C027 C01W 127.0(2) . . ?
O00E C027 C02C 126.4(2) . . ?
C02C C027 C01W 106.55(18) . . ?
C032 C031 C22 132.34(5) . . ?
C031 C032 C02Y 149.52(5) . . ?
C02Y C036 C02F 100.09(11) . . ?
C2AA C52 C02Q 137.07(4) . . ?
C62 C60 C61 107.51(5) . . ?
C60 C61 C2AA 126.33(4) . . ?
C00L S002 C00P 88.95(8) . . ?
C015 S004 C01G 89.81(8) . . ?
C014 C00F C00P 133.49(16) . . ?
C014 C00F C016 122.70(17) . 2_566 ?
C016 C00F C00P 103.79(13) 2_566 . ?
C011 C00L S002 135.76(14) . . ?
C011 C00L C015 110.80(14) . . ?
C015 C00L S002 113.33(13) . . ?
C00F C00P S002 132.37(12) . . ?
C012 C00P S002 115.46(14) . . ?
C012 C00P C00F 112.07(16) . . ?
C010 C00R C013 121.81(18) . . ?
C019 C00R C010 117.15(16) . . ?
C019 C00R C013 120.86(16) . . ?
C01F C00U C02I 105.62(19) . . ?
C01S C00U C01F 124.2(2) . . ?
C01S C00U C02I 130.04(16) . . ?
C02U C1AA C3AA 121.59(4) . . ?
C01R C01D C01G 135.0(2) . . ?
N01C C01F C00U 178.3(3) . . ?
C01D C01G S004 124.46(14) . . ?
C011 C01G S004 112.83(15) . . ?
C011 C01G C01D 122.48(19) . . ?
C018 C01H C02H 121.69(17) . . ?
C02D C01I C010 121.29(19) . . ?
O00C C01N C01Q 120.7(2) . . ?
O00C C01N C01R 127.23(17) . . ?
C01R C01N C01Q 112.1(2) . . ?
C01X C01Q C01N 103.97(19) . . ?
C029 C01Q C01N 130.8(3) . . ?
C029 C01Q C01X 125.1(2) . . ?
C01D C01R C01N 127.7(2) . . ?
C01D C01R C01S 123.3(2) . . ?
C01N C01R C01S 108.74(16) . . ?
C00U C01S C01R 133.31(17) . . ?
C00U C01S C01X 122.1(2) . . ?
C01R C01S C01X 104.4(2) . . ?
C01Q C01X C01S 110.40(19) . . ?
C028 C01X C01Q 116.6(2) . . ?
C028 C01X C01S 133.0(3) . . ?
C025 C01Z C018 118.26(19) . . ?
C01I C02D C02E 120.39(14) . . ?
C01I C02D C02W 120.47(13) . . ?
C02E C02D C02W 118.51(14) . . ?
C019 C02E C02D 116.3(2) . . ?
C02M C02H C01H 121.1(2) . . ?
N02K C02I C00U 174.7(3) . . ?
C02P C02J C028 125.4(3) . . ?
C02H C02M C02T 130.1(3) . . ?
C02H C02M C025 119.2(3) . . ?
C025 C02M C02T 108.7(2) . . ?
C02J C02P C029 117.3(3) . . ?
C02X C02P C02J 122.3(3) . . ?
C02X C02P C029 119.9(4) . . ?
C02U C02T C02M 113.15(16) . . ?
C1AA C02U C02T 155.58(6) . . ?
C02D C02W C25 114.72(7) . . ?
C73 C3AA C1AA 129.89(5) . . ?
C01I C010 C00R 120.2(2) . . ?
C01G C011 C00L 113.30(17) . . ?
C00P C012 C013 114.08(16) . . ?
C00P C012 C015 112.34(16) . . ?
C015 C012 C013 133.39(15) . . ?
C00R C013 C016 110.16(18) . 2_566 ?
C00R C013 C018 113.67(16) . . ?
C012 C013 C00R 115.47(14) . . ?
C012 C013 C016 98.65(15) . 2_566 ?
C012 C013 C018 106.54(18) . . ?
C018 C013 C016 111.37(14) . 2_566 ?
C016 C014 C00F 117.49(16) . . ?
C00L C015 S004 113.24(13) . . ?
C00L C015 C012 109.91(14) . . ?
C012 C015 S004 136.74(13) . . ?
C00F C016 C013 110.97(17) 2_566 2_566 ?
C014 C016 C00F 119.74(16) . 2_566 ?
C014 C016 C013 129.23(17) . 2_566 ?
C01H C018 C01Z 118.5(2) . . ?
C01H C018 C013 120.37(15) . . ?
C01Z C018 C013 120.50(17) . . ?
C02E C019 C00R 124.5(2) . . ?
C02W C25 C033 106.97(4) . . ?
C01Z C025 C02M 121.2(2) . . ?
C01X C028 C02J 118.5(3) . . ?
C01Q C029 C02P 116.9(3) . . ?
C25 C033 C035 109.52(4) . . ?
C033 C035 C55 125.60(4) . . ?
C0AA C55 C035 137.08(5) . . ?
C3AA C73 C87 151.54(12) . . ?

_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 -0.749 0.000 -0.355 2438.5 768.1 ?

_smtbx_masks_void_probe_radius   0.8
_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 2.832
_oxdiff_exptl_absorpt_empirical_full_min 0.366
