# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2024494'
loop_
_audit_author_name
_audit_author_address
'Juan Hong'
;Central South University
China
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT149_1                   
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.06 Degree
RESPONSE: Limited model statistics and cell precision are currently inherent to
electron crystallography. The manuscript describes why these structures are
still useful.
;
_vrf_PLAT220_1                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: This alert is generated because the disorder molecule exist in the structure.
;
_vrf_PLAT250_1                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.9 Note  
RESPONSE: This alert is generated because the disorder molecule exist in the structure.
;
_vrf_PLAT340_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01248 Ang.  
RESPONSE: This alert is generated because the disorder molecule exist in the structure.
;
# end Validation Reply Form
_audit_creation_date             2021-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C50 H30 N8 S4), C7 H8'
_chemical_formula_sum            'C107 H68 N16 S8'
_chemical_formula_weight         1834.25
_chemical_absolute_configuration ?
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   24.74(8)
_cell_length_b                   8.05(2)
_cell_length_c                   25.10(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.46(6)
_cell_angle_gamma                90
_cell_volume                     4983(28)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2856
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      1.85
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_correction_T_min  0.2
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            149719
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13842
_reflns_number_total             17558
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.940
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         17558
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1189P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1861
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99(9)
 0.01(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C55-C03F
 1.35 with sigma of 0.01
 H1A-H02I
 2.5 with sigma of 0.01
 H3B-H57C
 2.5 with sigma of 0.01
4. Rigid bond restraints
 C1, C035
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C55, C03F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 N4E, C017
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C02Y, C035
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C3, C35
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C02I, C02Y
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C03B, C03F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C03D, C03F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C02U, C03B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C037, C03D
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C1 \\sim C035: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C55 \\sim C03F: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
N4E \\sim C017: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C02Y \\sim C035: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C3 \\sim C55: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C02I \\sim C02Y: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C03B \\sim C03F: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C03D \\sim C03F: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C02U \\sim C03B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
C037 \\sim C03D: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C03E) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6.a Aromatic/amide H refined with riding coordinates:
 C5M(H5M), C6S(H6S), C019(H019), C01E(H01E), C01O(H01O), C01U(H01U),
 C023(H023), C024(H024), C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D),
 C02E(H02E), C02G(H02G), C02I(H02I), C02M(H02M), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02T(H02T), C030(H030), C031(H031), C03B(H03J), C03D(H03K),
 C31(H31), C33(H33), C30(H30), C35(H35), C34(H34)
6.b Idealised Me refined as rotating group:
 C02J(H02F,H02H,H02J), C02S(H02K,H02L,H02N), C02V(H02R,H02S,H02U), C03E(H03A,
 H03B,H03C), C03G(H03D,H03E,H03F), C2(H2A,H2B,H2C), C03L(H03G,H03H,H03I),
 C1(H1A,H1B,H1C), C36(H36A,H36B,H36C), C50(H50A,H50B,H50C), C56(H56A,H56B,H56C),
  C57(H57A,H57B,H57C), C3(H3A,H3B,H3C)
;
_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
S1 S 0.37917(7) 0.0297(2) 0.91031(7) 0.0312(4) Uani 1 1 d . . . . .
S4 S 0.40163(7) 0.6191(2) 0.85984(6) 0.0302(4) Uani 1 1 d . . . . .
S2 S 0.73318(7) 0.2680(2) 0.67929(7) 0.0341(4) Uani 1 1 d . . . . .
S7 S 1.09692(7) 0.7367(2) 0.42191(7) 0.0385(4) Uani 1 1 d . . . . .
S6 S 0.81295(7) 1.5976(2) 0.31874(7) 0.0368(4) Uani 1 1 d . . . . .
S3 S 0.61643(8) -0.2897(2) 0.63463(7) 0.0419(5) Uani 1 1 d . . . . .
S5 S 0.67548(7) 1.1545(3) 0.31535(8) 0.0454(5) Uani 1 1 d . . . . .
S8 S 0.98455(9) 0.3399(3) 0.30152(10) 0.0539(6) Uani 1 1 d . . . . .
N1 N 0.4243(2) 0.0680(6) 0.86958(19) 0.0255(12) Uani 1 1 d . . . . .
N7A N 0.6768(2) 0.2347(7) 0.7052(2) 0.0286(12) Uani 1 1 d . . . . .
N9B N 1.0382(2) 0.7953(7) 0.3979(2) 0.0309(13) Uani 1 1 d . . . . .
N3C N 0.4370(2) 0.4751(6) 0.8353(2) 0.0240(11) Uani 1 1 d . . . . .
N2D N 0.3244(2) 0.0866(8) 0.8753(2) 0.0365(14) Uani 1 1 d . . . . .
N4E N 0.4246(2) 0.6138(7) 0.9219(2) 0.0317(11) Uani 1 1 d . U . . .
C00F C 0.5020(2) 0.2028(7) 0.7239(2) 0.0223(13) Uani 1 1 d . . . . .
C1G C 0.4663(2) 0.2393(8) 0.6780(2) 0.0248(13) Uani 1 1 d . . . . .
N15H N 0.8330(2) 1.4072(7) 0.3235(2) 0.0314(13) Uani 1 1 d . . . . .
N8I N 0.7125(2) 0.2890(7) 0.6168(2) 0.0289(12) Uani 1 1 d . . . . .
N6J N 0.5980(2) -0.1374(6) 0.6705(2) 0.0301(13) Uani 1 1 d . . . . .
N13K N 0.7386(2) 1.0990(7) 0.3236(2) 0.0371(14) Uani 1 1 d . . . . .
N10L N 1.1290(2) 0.7321(8) 0.3688(3) 0.0441(15) Uani 1 1 d . . . . .
C5M C 0.8195(3) 0.9667(8) 0.5230(2) 0.0265(14) Uani 1 1 d . . . . .
H5M H 0.795166 1.038034 0.539514 0.032 Uiso 1 1 calc R U . . .
N5N N 0.6698(3) -0.3527(7) 0.6694(2) 0.0424(15) Uani 1 1 d . . . . .
N16O N 0.7865(2) 1.6214(7) 0.3757(2) 0.0385(14) Uani 1 1 d . . . . .
N11P N 0.9626(2) 0.5237(8) 0.3137(2) 0.0385(14) Uani 1 1 d . . . . .
C4Q C 0.5571(2) 0.1705(7) 0.7190(2) 0.0204(12) Uani 1 1 d . . . . .
C3R C 0.5710(2) 0.1358(7) 0.8146(2) 0.0221(13) Uani 1 1 d . . . . .
C6S C 0.8757(3) 0.7272(8) 0.5257(2) 0.0299(15) Uani 1 1 d . . . . .
H6S H 0.890985 0.634236 0.544686 0.036 Uiso 1 1 calc R U . . .
C2T C 0.4809(2) 0.1991(7) 0.7757(2) 0.0222(13) Uani 1 1 d . . . . .
C00U C 0.4705(2) 0.4129(7) 0.8757(2) 0.0201(12) Uani 1 1 d . . . . .
C00V C 0.8821(2) 0.9286(7) 0.3924(2) 0.0226(13) Uani 1 1 d . . . . .
N12W N 0.9885(3) 0.2589(8) 0.3606(3) 0.056(2) Uani 1 1 d . . . . .
C00X C 0.4235(3) 0.1858(8) 0.7784(2) 0.0250(13) Uani 1 1 d . . . . .
C00Y C 0.6084(2) 0.1045(7) 0.8599(2) 0.0223(13) Uani 1 1 d . . . . .
C00Z C 0.5869(2) 0.0969(7) 0.7628(2) 0.0226(13) Uani 1 1 d . . . . .
C010 C 1.0392(2) 0.8102(8) 0.3456(3) 0.0293(15) Uani 1 1 d . . . . .
C011 C 0.8552(2) 1.0557(7) 0.3625(2) 0.0236(13) Uani 1 1 d . . . . .
C012 C 0.6378(2) 0.2376(7) 0.6652(2) 0.0233(13) Uani 1 1 d . . . . .
C013 C 0.5108(2) 0.2855(7) 0.8703(2) 0.0216(13) Uani 1 1 d . . . . .
C014 C 0.5195(2) 0.2052(7) 0.8200(2) 0.0186(12) Uani 1 1 d . . . . .
C015 C 0.8913(2) 0.7574(8) 0.4750(2) 0.0263(14) Uani 1 1 d . . . . .
C016 C 0.9563(2) 0.5297(8) 0.3657(3) 0.0271(14) Uani 1 1 d . . . . .
C017 C 0.4637(3) 0.4922(8) 0.9258(2) 0.0275(12) Uani 1 1 d . U . . .
C018 C 0.9345(3) 0.6671(8) 0.3946(3) 0.0272(14) Uani 1 1 d . . . . .
C019 C 0.4965(3) 0.4477(8) 0.9710(3) 0.0300(15) Uani 1 1 d . . . . .
H019 H 0.490563 0.493152 1.005031 0.036 Uiso 1 1 calc R U . . .
C01A C 0.4877(3) 0.2602(8) 0.6277(2) 0.0292(14) Uani 1 1 d . . . . .
C01B C 0.8391(2) 0.8243(8) 0.5503(2) 0.0255(14) Uani 1 1 d . . . . .
C01C C 0.7936(3) 1.4732(8) 0.4013(3) 0.0321(16) Uani 1 1 d . . . . .
C01D C 0.8215(3) 0.7725(9) 0.6048(3) 0.0364(16) Uani 1 1 d . . . . .
C01E C 0.5370(3) 0.3386(8) 0.9654(2) 0.0271(14) Uani 1 1 d . . . . .
H01E H 0.560259 0.310735 0.996020 0.033 Uiso 1 1 calc R U . . .
C01F C 0.5955(2) 0.1631(8) 0.9110(2) 0.0254(13) Uani 1 1 d . . . . .
C01G C 0.3880(3) 0.2171(8) 0.7331(2) 0.0292(14) Uani 1 1 d . . . . .
C01H C 0.8191(3) 1.3499(7) 0.3701(3) 0.0251(14) Uani 1 1 d . . . . .
C01I C 0.9242(3) 0.6357(8) 0.4469(3) 0.0285(14) Uani 1 1 d . . . . .
C01J C 0.5466(2) 0.2621(7) 0.9150(2) 0.0204(12) Uani 1 1 d . . . . .
C01K C 0.3984(2) 0.1306(7) 0.8254(2) 0.0263(14) Uani 1 1 d . . . . .
C01L C 0.9220(2) 0.8248(8) 0.3690(2) 0.0240(13) Uani 1 1 d . . . . .
C01M C 0.4094(2) 0.2534(8) 0.6823(2) 0.0267(14) Uani 1 1 d . . . . .
C01N C 0.8286(3) 1.1405(8) 0.2139(3) 0.0337(16) Uani 1 1 d . . . . .
C01O C 0.7805(3) 1.4393(9) 0.4545(3) 0.0360(16) Uani 1 1 d . . . . .
H01O H 0.763598 1.520445 0.475039 0.043 Uiso 1 1 calc R U . . .
C01P C 0.6336(3) -0.1302(7) 0.7135(3) 0.0287(15) Uani 1 1 d . . . . .
C01Q C 0.8700(2) 0.8987(7) 0.4461(2) 0.0218(13) Uani 1 1 d . . . . .
C01R C 0.5799(2) 0.2170(7) 0.6688(2) 0.0231(13) Uani 1 1 d . . . . .
C01S C 0.6663(3) -0.0555(8) 0.8041(3) 0.0290(15) Uani 1 1 d . . . . .
C01T C 0.3409(3) 0.1389(9) 0.8281(3) 0.0363(16) Uani 1 1 d . . . . .
C01U C 0.7891(3) 1.2127(11) 0.1762(3) 0.050(2) Uani 1 1 d . . . . .
H01U H 0.799274 1.237336 0.141340 0.060 Uiso 1 1 calc R U . . .
C01V C 0.6747(3) -0.2520(8) 0.7128(3) 0.0332(15) Uani 1 1 d . . . . .
C01W C 0.8160(3) 1.1128(8) 0.2671(2) 0.0309(15) Uani 1 1 d . . . . .
C01X C 0.6307(3) -0.0215(7) 0.7597(2) 0.0239(13) Uani 1 1 d . . . . .
C01Y C 0.8294(2) 1.1850(7) 0.3928(2) 0.0214(13) Uani 1 1 d . . . . .
C01Z C 0.9409(2) 0.8857(7) 0.3217(2) 0.0242(13) Uani 1 1 d . . . . .
C020 C 0.5461(3) 0.2599(8) 0.6239(2) 0.0273(14) Uani 1 1 d . . . . .
C021 C 0.8184(2) 1.1609(7) 0.4451(3) 0.0240(13) Uani 1 1 d . . . . .
C022 C 0.9062(3) 0.9838(8) 0.2879(3) 0.0283(14) Uani 1 1 d . . . . .
C023 C 0.6319(3) 0.1293(10) 0.9549(3) 0.0414(18) Uani 1 1 d . . . . .
H023 H 0.621978 0.158739 0.989423 0.050 Uiso 1 1 calc R U . . .
C024 C 0.6227(3) 0.3004(9) 0.5688(3) 0.0333(16) Uani 1 1 d . . . . .
H024 H 0.635829 0.319229 0.534729 0.040 Uiso 1 1 calc R U . . .
C025 C 0.8573(2) 1.0529(8) 0.3064(2) 0.0255(14) Uani 1 1 d . . . . .
C026 C 0.6568(3) 0.0208(8) 0.8541(2) 0.0281(14) Uani 1 1 d . . . . .
C027 C 1.0929(3) 0.7774(10) 0.3292(3) 0.0378(17) Uani 1 1 d . . . . .
C028 C 0.6596(3) 0.2729(8) 0.6149(3) 0.0279(14) Uani 1 1 d . . . . .
C029 C 0.8350(2) 1.0064(7) 0.4722(2) 0.0233(13) Uani 1 1 d . . . . .
C02A C 0.7928(3) 1.2897(8) 0.4741(3) 0.0294(15) Uani 1 1 d . . . . .
H02A H 0.784276 1.266120 0.509578 0.035 Uiso 1 1 calc R U . . .
C02B C 0.3070(3) 0.1848(12) 0.7830(3) 0.046(2) Uani 1 1 d . . . . .
H02B H 0.268811 0.191033 0.784519 0.055 Uiso 1 1 calc R U . . .
C02C C 0.3306(3) 0.2202(10) 0.7367(3) 0.0365(17) Uani 1 1 d . . . . .
H02C H 0.307856 0.247988 0.705757 0.044 Uiso 1 1 calc R U . . .
C02D C 0.5683(3) 0.2991(8) 0.5748(2) 0.0306(15) Uani 1 1 d . . . . .
H02D H 0.544110 0.325565 0.544770 0.037 Uiso 1 1 calc R U . . .
C02E C 0.7098(3) -0.1750(8) 0.7992(3) 0.0347(16) Uani 1 1 d . . . . .
H02E H 0.735788 -0.187380 0.828866 0.042 Uiso 1 1 calc R U . . .
C02F C 0.9723(3) 0.3806(9) 0.3934(3) 0.0391(18) Uani 1 1 d . . . . .
C02G C 0.7158(3) -0.2675(10) 0.7567(3) 0.0425(18) Uani 1 1 d . . . . .
H02G H 0.745726 -0.340787 0.754929 0.051 Uiso 1 1 calc R U . . .
C02H C 0.6809(3) 0.0565(12) 0.9506(3) 0.049(2) Uani 1 1 d . . . . .
C02I C 0.3765(3) 0.2820(10) 0.6356(3) 0.0392(13) Uani 1 1 d . U . . .
H02I H 0.338290 0.282636 0.637576 0.047 Uiso 1 1 calc DR U . . .
C02J C 0.7943(3) 0.6040(9) 0.6010(3) 0.0415(18) Uani 1 1 d . . . . .
H02F H 0.762819 0.608791 0.574766 0.062 Uiso 1 1 calc R U . . .
H02H H 0.782316 0.573309 0.636001 0.062 Uiso 1 1 calc R U . . .
H02J H 0.820006 0.520896 0.589782 0.062 Uiso 1 1 calc R U . . .
C02K C 0.9190(3) 1.0097(11) 0.2341(3) 0.0428(19) Uani 1 1 d . . . . .
C02L C 0.7606(3) 1.1359(8) 0.2787(3) 0.0312(15) Uani 1 1 d . . . . .
C02M C 0.7379(4) 1.2476(12) 0.1881(3) 0.059(2) Uani 1 1 d . . . . .
H02M H 0.712800 1.296408 0.162121 0.070 Uiso 1 1 calc R U . . .
N14N N 0.6722(3) 1.2247(9) 0.2558(3) 0.0531(18) Uani 1 1 d . . . . .
C02O C 0.6929(3) -0.0034(11) 0.8994(3) 0.0418(19) Uani 1 1 d . . . . .
H02O H 0.725995 -0.060793 0.895870 0.050 Uiso 1 1 calc R U . . .
C02P C 0.9441(3) 0.4912(9) 0.4738(3) 0.0416(18) Uani 1 1 d . . . . .
H02P H 0.940792 0.482666 0.511114 0.050 Uiso 1 1 calc R U . . .
C02Q C 0.4528(3) 0.2946(10) 0.5828(3) 0.0364(16) Uani 1 1 d . . . . .
H02Q H 0.467221 0.308151 0.549058 0.044 Uiso 1 1 calc R U . . .
C02R C 0.9960(3) 0.8579(8) 0.3068(3) 0.0310(15) Uani 1 1 d . . . . .
C02S C 0.8717(3) 0.7637(11) 0.6455(3) 0.0455(19) Uani 1 1 d . . . . .
H02K H 0.897802 0.683812 0.633022 0.068 Uiso 1 1 calc R U . . .
H02L H 0.860455 0.728206 0.680323 0.068 Uiso 1 1 calc R U . . .
H02N H 0.888651 0.873647 0.648985 0.068 Uiso 1 1 calc R U . . .
C02T C 0.9679(3) 0.3630(9) 0.4485(3) 0.047(2) Uani 1 1 d . . . . .
H02T H 0.980907 0.266784 0.467291 0.057 Uiso 1 1 calc R U . . .
C02U C 0.8810(4) 1.0975(15) 0.1973(4) 0.0729(18) Uani 1 1 d . U . . .
C02V C 0.7816(3) 0.9015(10) 0.6267(3) 0.0393(17) Uani 1 1 d . . . . .
H02R H 0.800752 1.006447 0.634341 0.059 Uiso 1 1 calc R U . . .
H02S H 0.767871 0.858599 0.659628 0.059 Uiso 1 1 calc R U . . .
H02U H 0.751238 0.920268 0.599983 0.059 Uiso 1 1 calc R U . . .
C02W C 0.7228(3) 1.2115(9) 0.2381(3) 0.0387(17) Uani 1 1 d . . . . .
C02Y C 0.3966(3) 0.3095(11) 0.5866(3) 0.0467(12) Uani 1 1 d . U . . .
C030 C 1.1043(3) 0.8035(13) 0.2751(3) 0.060(3) Uani 1 1 d . . . . .
H030 H 1.139300 0.781772 0.263676 0.072 Uiso 1 1 calc R U . . .
C031 C 1.0650(3) 0.8583(15) 0.2416(3) 0.064(3) Uani 1 1 d . . . . .
H031 H 1.072893 0.878047 0.205731 0.077 Uiso 1 1 calc R U . . .
C034 C 1.0102(3) 0.8908(11) 0.2561(3) 0.046(2) Uani 1 1 d . . . . .
C035 C 0.3564(4) 0.3395(13) 0.5372(3) 0.0576(13) Uani 1 1 d . U . . .
C037 C 0.9695(4) 0.9602(16) 0.2172(4) 0.0785(19) Uani 1 1 d . U . . .
C03A C 0.7219(4) 0.034(2) 0.9987(3) 0.094(5) Uani 1 1 d . . . . .
C03B C 0.8960(4) 1.1171(16) 0.1445(4) 0.0817(16) Uani 1 1 d . U . . .
H03J H 0.872041 1.177529 0.120247 0.098 Uiso 1 1 calc R U . . .
C03D C 0.9802(5) 0.9931(17) 0.1645(4) 0.0848(17) Uani 1 1 d . U . . .
H03K H 1.015907 0.971491 0.154845 0.102 Uiso 1 1 calc R U . . .
C03E C 0.7759(4) -0.0191(14) 0.9879(4) 0.074(3) Uani 1 1 d . U . . .
H03A H 0.774234 -0.131625 0.972916 0.111 Uiso 1 1 calc R U . . .
H03B H 0.799328 -0.018765 1.021177 0.111 Uiso 1 1 calc R U . . .
H03C H 0.790582 0.057115 0.962202 0.111 Uiso 1 1 calc R U . . .
C03F C 0.9433(5) 1.0547(18) 0.1251(4) 0.0917(16) Uani 1 1 d D U . . .
C03G C 0.6971(5) -0.081(2) 1.0372(5) 0.133(7) Uani 1 1 d . . . . .
H03D H 0.659794 -0.046535 1.041767 0.199 Uiso 1 1 calc R U . . .
H03E H 0.718374 -0.077786 1.071779 0.199 Uiso 1 1 calc R U . . .
H03F H 0.697005 -0.194948 1.023104 0.199 Uiso 1 1 calc R U . . .
C2 C 0.3473(5) 0.1549(17) 0.5120(5) 0.098(4) Uani 1 1 d . U . . .
H2A H 0.379944 0.120348 0.495207 0.146 Uiso 1 1 calc R U . . .
H2B H 0.316368 0.156590 0.485080 0.146 Uiso 1 1 calc R U . . .
H2C H 0.340029 0.076409 0.540406 0.146 Uiso 1 1 calc R U . . .
C03L C 0.7289(5) 0.198(2) 1.0301(5) 0.131(7) Uani 1 1 d . . . . .
H03G H 0.731410 0.290713 1.005003 0.197 Uiso 1 1 calc R U . . .
H03H H 0.762012 0.193175 1.054066 0.197 Uiso 1 1 calc R U . . .
H03I H 0.697552 0.215144 1.051106 0.197 Uiso 1 1 calc R U . . .
C1 C 0.3017(4) 0.3732(13) 0.5457(4) 0.0607(14) Uani 1 1 d . U . . .
H1A H 0.282471 0.268515 0.550431 0.091 Uiso 1 1 calc DR U . . .
H1B H 0.284678 0.432595 0.514663 0.091 Uiso 1 1 calc R U . . .
H1C H 0.300069 0.441948 0.577711 0.091 Uiso 1 1 calc R U . . .
C31 C 0.5364(4) 0.7521(10) 0.8424(4) 0.057(3) Uani 1 1 d . . . . .
H31 H 0.510321 0.833102 0.850493 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5352(4) 0.6852(10) 0.7922(4) 0.054(2) Uani 1 1 d . . . . .
C33 C 0.5728(4) 0.5757(10) 0.7800(4) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.572173 0.531679 0.744799 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5757(4) 0.7016(12) 0.8816(4) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.576041 0.743398 0.917060 0.082 Uiso 1 1 calc R U . . .
C35 C 0.6157(5) 0.5852(15) 0.8673(7) 0.091(4) Uani 1 1 d . . . . .
H35 H 0.643866 0.551186 0.892854 0.109 Uiso 1 1 calc R U . . .
C34 C 0.6131(5) 0.5259(14) 0.8187(7) 0.095(4) Uani 1 1 d . . . . .
H34 H 0.639354 0.446895 0.809479 0.113 Uiso 1 1 calc R U . . .
C36 C 0.4904(5) 0.7372(15) 0.7505(5) 0.093(4) Uani 1 1 d . . . . .
H36A H 0.455795 0.689745 0.759653 0.140 Uiso 1 1 calc R U . . .
H36B H 0.498846 0.696609 0.715293 0.140 Uiso 1 1 calc R U . . .
H36C H 0.487641 0.858608 0.749716 0.140 Uiso 1 1 calc R U . . .
C50 C 0.3859(5) 0.4293(16) 0.4936(4) 0.086(4) Uani 1 1 d . . . . .
H50A H 0.404522 0.527672 0.508979 0.130 Uiso 1 1 calc R U . . .
H50B H 0.359433 0.463362 0.464574 0.130 Uiso 1 1 calc R U . . .
H50C H 0.412474 0.354014 0.479548 0.130 Uiso 1 1 calc R U . . .
C56 C 0.9155(6) 1.191(2) 0.0350(6) 0.135(6) Uani 1 1 d . U . . .
H56A H 0.878791 1.188802 0.047075 0.202 Uiso 1 1 calc R U . . .
H56B H 0.914378 1.156862 -0.002523 0.202 Uiso 1 1 calc R U . . .
H56C H 0.930252 1.303698 0.038747 0.202 Uiso 1 1 calc R U . . .
C55 C 0.9518(6) 1.0709(19) 0.0692(5) 0.1019(18) Uani 1 1 d D U . . .
C57 C 1.0070(6) 1.063(3) 0.0569(6) 0.142(6) Uani 1 1 d . U . . .
H57A H 1.028935 1.136585 0.080987 0.214 Uiso 1 1 calc R U . . .
H57B H 1.009839 1.098298 0.019837 0.214 Uiso 1 1 calc R U . . .
H57C H 1.020189 0.948670 0.061362 0.214 Uiso 1 1 calc DR U . . .
C3 C 0.9330(6) 0.8734(18) 0.0426(5) 0.1046(19) Uani 1 1 d . U . . .
H3A H 0.956798 0.788106 0.059525 0.157 Uiso 1 1 calc R U . . .
H3B H 0.936356 0.873243 0.003955 0.157 Uiso 1 1 calc DR U . . .
H3C H 0.895321 0.849623 0.049621 0.157 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.601(7) . ?
S1 N2D 1.623(7) . ?
S4 N3C 1.605(6) . ?
S4 N4E 1.616(8) . ?
S2 N7A 1.607(7) . ?
S2 N8I 1.620(8) . ?
S7 N9B 1.600(7) . ?
S7 N10L 1.603(8) . ?
S6 N15H 1.613(7) . ?
S6 N16O 1.629(8) . ?
S3 N6J 1.608(6) . ?
S3 N5N 1.607(8) . ?
S5 N13K 1.621(8) . ?
S5 N14N 1.593(9) . ?
S8 N11P 1.614(7) . ?
S8 N12W 1.617(10) . ?
N1 C01K 1.335(9) . ?
N7A C012 1.337(9) . ?
N9B C010 1.322(10) . ?
N3C C00U 1.354(8) . ?
N2D C01T 1.351(10) . ?
N4E C017 1.374(9) . ?
C00F C1G 1.427(9) . ?
C00F C4Q 1.403(9) . ?
C00F C2T 1.437(9) . ?
C1G C01A 1.418(9) . ?
C1G C01M 1.425(10) . ?
N15H C01H 1.327(9) . ?
N8I C028 1.314(9) . ?
N6J C01P 1.342(9) . ?
N13K C02L 1.322(9) . ?
N10L C027 1.335(10) . ?
C5M H5M 0.9500 . ?
C5M C01B 1.402(9) . ?
C5M C029 1.397(9) . ?
N5N C01V 1.355(9) . ?
N16O C01C 1.359(9) . ?
N11P C016 1.326(10) . ?
C4Q C00Z 1.406(9) . ?
C4Q C01R 1.469(9) . ?
C3R C00Y 1.431(9) . ?
C3R C00Z 1.421(9) . ?
C3R C014 1.409(9) . ?
C6S H6S 0.9500 . ?
C6S C015 1.379(10) . ?
C6S C01B 1.378(10) . ?
C2T C00X 1.429(10) . ?
C2T C014 1.410(9) . ?
C00U C013 1.444(9) . ?
C00U C017 1.432(9) . ?
C00V C011 1.405(9) . ?
C00V C01L 1.453(9) . ?
C00V C01Q 1.423(9) . ?
N12W C02F 1.360(9) . ?
C00X C01G 1.406(9) . ?
C00X C01K 1.444(9) . ?
C00Y C01F 1.425(9) . ?
C00Y C026 1.392(9) . ?
C00Z C01X 1.449(9) . ?
C010 C027 1.443(10) . ?
C010 C02R 1.440(10) . ?
C011 C01Y 1.464(9) . ?
C011 C025 1.414(10) . ?
C012 C01R 1.451(10) . ?
C012 C028 1.439(9) . ?
C013 C014 1.448(9) . ?
C013 C01J 1.389(9) . ?
C015 C01I 1.485(9) . ?
C015 C01Q 1.428(9) . ?
C016 C018 1.449(9) . ?
C016 C02F 1.427(10) . ?
C017 C019 1.391(9) . ?
C018 C01I 1.381(10) . ?
C018 C01L 1.446(9) . ?
C019 H019 0.9500 . ?
C019 C01E 1.348(10) . ?
C01A C020 1.455(10) . ?
C01A C02Q 1.393(10) . ?
C01B C01D 1.526(10) . ?
C01C C01H 1.438(10) . ?
C01C C01O 1.425(11) . ?
C01D C02J 1.514(11) . ?
C01D C02S 1.547(10) . ?
C01D C02V 1.562(10) . ?
C01E H01E 0.9500 . ?
C01E C01J 1.443(9) . ?
C01F C01J 1.459(9) . ?
C01F C023 1.394(10) . ?
C01G C01M 1.447(10) . ?
C01G C02C 1.430(10) . ?
C01H C01Y 1.458(9) . ?
C01I C02P 1.414(10) . ?
C01K C01T 1.431(10) . ?
C01L C01Z 1.396(10) . ?
C01M C02I 1.393(10) . ?
C01N C01U 1.430(10) . ?
C01N C01W 1.412(10) . ?
C01N C02U 1.434(13) . ?
C01O H01O 0.9500 . ?
C01O C02A 1.328(10) . ?
C01P C01V 1.413(10) . ?
C01P C01X 1.458(9) . ?
C01Q C029 1.422(9) . ?
C01R C020 1.393(9) . ?
C01S C01X 1.393(9) . ?
C01S C026 1.434(10) . ?
C01S C02E 1.456(9) . ?
C01T C02B 1.406(10) . ?
C01U H01U 0.9500 . ?
C01U C02M 1.354(12) . ?
C01V C02G 1.445(11) . ?
C01W C025 1.446(9) . ?
C01W C02L 1.436(11) . ?
C01Y C021 1.376(10) . ?
C01Z C022 1.404(9) . ?
C01Z C02R 1.459(10) . ?
C020 C02D 1.422(9) . ?
C021 C029 1.460(9) . ?
C021 C02A 1.440(9) . ?
C022 C025 1.441(10) . ?
C022 C02K 1.426(10) . ?
C023 H023 0.9500 . ?
C023 C02H 1.357(11) . ?
C024 H024 0.9500 . ?
C024 C028 1.435(10) . ?
C024 C02D 1.365(10) . ?
C026 C02O 1.404(10) . ?
C027 C030 1.423(12) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02C 1.369(10) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02G 1.320(11) . ?
C02F C02T 1.401(12) . ?
C02G H02G 0.9500 . ?
C02H C02O 1.425(11) . ?
C02H C03A 1.526(11) . ?
C02I H02I 0.9500 . ?
C02I C02Y 1.379(11) . ?
C02J H02F 0.9800 . ?
C02J H02H 0.9800 . ?
C02J H02J 0.9800 . ?
C02K C02U 1.450(12) . ?
C02K C037 1.407(13) . ?
C02L C02W 1.461(9) . ?
C02M H02M 0.9500 . ?
C02M C02W 1.368(12) . ?
N14N C02W 1.364(11) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C02T 1.369(11) . ?
C02Q H02Q 0.9500 . ?
C02Q C02Y 1.406(11) . ?
C02R C034 1.373(10) . ?
C02S H02K 0.9800 . ?
C02S H02L 0.9800 . ?
C02S H02N 0.9800 . ?
C02T H02T 0.9500 . ?
C02U C03B 1.412(14) . ?
C02V H02R 0.9800 . ?
C02V H02S 0.9800 . ?
C02V H02U 0.9800 . ?
C02Y C035 1.548(12) . ?
C030 H030 0.9500 . ?
C030 C031 1.310(12) . ?
C031 H031 0.9500 . ?
C031 C034 1.454(11) . ?
C034 C037 1.458(13) . ?
C035 C2 1.624(17) . ?
C035 C1 1.411(13) . ?
C035 C50 1.542(13) . ?
C037 C03D 1.394(14) . ?
C03A C03E 1.447(14) . ?
C03A C03G 1.505(18) . ?
C03A C03L 1.54(2) . ?
C03B H03J 0.9500 . ?
C03B C03F 1.394(15) . ?
C03D H03K 0.9500 . ?
C03D C03F 1.385(15) . ?
C03E H03A 0.9800 . ?
C03E H03B 0.9800 . ?
C03E H03C 0.9800 . ?
C03F C55 1.442(12) . ?
C03G H03D 0.9800 . ?
C03G H03E 0.9800 . ?
C03G H03F 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C03L H03G 0.9800 . ?
C03L H03H 0.9800 . ?
C03L H03I 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.368(13) . ?
C31 C30 1.390(14) . ?
C32 C33 1.335(13) . ?
C32 C36 1.523(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(17) . ?
C30 H30 0.9500 . ?
C30 C35 1.428(17) . ?
C35 H35 0.9500 . ?
C35 C34 1.307(17) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.53(2) . ?
C55 C57 1.424(19) . ?
C55 C3 1.77(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 N2D 101.2(4) . . ?
N3C S4 N4E 100.9(3) . . ?
N7A S2 N8I 101.0(3) . . ?
N9B S7 N10L 100.8(4) . . ?
N15H S6 N16O 100.8(3) . . ?
N5N S3 N6J 101.2(3) . . ?
N14N S5 N13K 101.2(4) . . ?
N11P S8 N12W 101.1(4) . . ?
C01K N1 S1 106.9(5) . . ?
C012 N7A S2 107.0(5) . . ?
C010 N9B S7 108.2(5) . . ?
C00U N3C S4 107.5(5) . . ?
C01T N2D S1 105.4(5) . . ?
C017 N4E S4 106.3(4) . . ?
C1G C00F C2T 119.2(6) . . ?
C4Q C00F C1G 120.8(6) . . ?
C4Q C00F C2T 120.0(5) . . ?
C01A C1G C00F 119.5(6) . . ?
C01A C1G C01M 119.9(6) . . ?
C01M C1G C00F 120.6(6) . . ?
C01H N15H S6 107.3(5) . . ?
C028 N8I S2 105.2(4) . . ?
C01P N6J S3 106.6(5) . . ?
C02L N13K S5 106.6(5) . . ?
C027 N10L S7 105.5(6) . . ?
C01B C5M H5M 119.2 . . ?
C029 C5M H5M 119.2 . . ?
C029 C5M C01B 121.6(6) . . ?
C01V N5N S3 105.4(5) . . ?
C01C N16O S6 105.4(5) . . ?
C016 N11P S8 106.6(5) . . ?
C00F C4Q C00Z 117.7(5) . . ?
C00F C4Q C01R 118.0(5) . . ?
C00Z C4Q C01R 124.4(6) . . ?
C00Z C3R C00Y 118.8(6) . . ?
C014 C3R C00Y 121.8(5) . . ?
C014 C3R C00Z 119.5(5) . . ?
C015 C6S H6S 118.2 . . ?
C01B C6S H6S 118.2 . . ?
C01B C6S C015 123.6(6) . . ?
C00X C2T C00F 118.5(5) . . ?
C014 C2T C00F 116.2(6) . . ?
C014 C2T C00X 125.3(6) . . ?
N3C C00U C013 125.4(5) . . ?
N3C C00U C017 112.7(6) . . ?
C017 C00U C013 121.9(5) . . ?
C011 C00V C01L 120.7(6) . . ?
C011 C00V C01Q 120.3(6) . . ?
C01Q C00V C01L 119.0(5) . . ?
C02F N12W S8 105.4(6) . . ?
C2T C00X C01K 123.6(6) . . ?
C01G C00X C2T 120.6(6) . . ?
C01G C00X C01K 115.7(6) . . ?
C01F C00Y C3R 118.8(6) . . ?
C026 C00Y C3R 120.6(6) . . ?
C026 C00Y C01F 120.6(5) . . ?
C4Q C00Z C3R 117.1(6) . . ?
C4Q C00Z C01X 125.7(6) . . ?
C3R C00Z C01X 117.1(5) . . ?
N9B C010 C027 110.9(6) . . ?
N9B C010 C02R 128.6(6) . . ?
C027 C010 C02R 120.5(6) . . ?
C00V C011 C01Y 116.6(6) . . ?
C00V C011 C025 117.9(6) . . ?
C025 C011 C01Y 125.4(5) . . ?
N7A C012 C01R 127.6(6) . . ?
N7A C012 C028 111.3(6) . . ?
C028 C012 C01R 121.1(6) . . ?
C00U C013 C014 123.3(5) . . ?
C01J C013 C00U 114.9(5) . . ?
C01J C013 C014 121.1(6) . . ?
C3R C014 C013 117.2(5) . . ?
C2T C014 C3R 118.2(5) . . ?
C2T C014 C013 124.5(6) . . ?
C6S C015 C01I 121.7(6) . . ?
C6S C015 C01Q 119.3(6) . . ?
C01Q C015 C01I 118.5(6) . . ?
N11P C016 C018 126.6(6) . . ?
N11P C016 C02F 113.6(6) . . ?
C02F C016 C018 119.8(6) . . ?
N4E C017 C00U 112.6(5) . . ?
N4E C017 C019 127.2(6) . . ?
C019 C017 C00U 120.2(6) . . ?
C01I C018 C016 116.1(6) . . ?
C01I C018 C01L 122.3(6) . . ?
C01L C018 C016 121.5(6) . . ?
C017 C019 H019 120.9 . . ?
C01E C019 C017 118.2(6) . . ?
C01E C019 H019 120.9 . . ?
C1G C01A C020 120.0(6) . . ?
C02Q C01A C1G 119.5(6) . . ?
C02Q C01A C020 120.2(6) . . ?
C5M C01B C01D 123.4(6) . . ?
C6S C01B C5M 117.4(6) . . ?
C6S C01B C01D 119.3(6) . . ?
N16O C01C C01H 113.3(6) . . ?
N16O C01C C01O 125.4(6) . . ?
C01O C01C C01H 121.2(6) . . ?
C01B C01D C02S 109.6(6) . . ?
C01B C01D C02V 111.5(6) . . ?
C02J C01D C01B 110.2(6) . . ?
C02J C01D C02S 109.3(6) . . ?
C02J C01D C02V 109.1(6) . . ?
C02S C01D C02V 107.1(6) . . ?
C019 C01E H01E 118.5 . . ?
C019 C01E C01J 123.0(6) . . ?
C01J C01E H01E 118.5 . . ?
C00Y C01F C01J 119.2(5) . . ?
C023 C01F C00Y 118.1(6) . . ?
C023 C01F C01J 122.7(6) . . ?
C00X C01G C01M 120.0(6) . . ?
C00X C01G C02C 120.9(6) . . ?
C02C C01G C01M 119.1(6) . . ?
N15H C01H C01C 113.2(6) . . ?
N15H C01H C01Y 127.6(6) . . ?
C01C C01H C01Y 119.1(6) . . ?
C018 C01I C015 118.7(6) . . ?
C018 C01I C02P 121.3(6) . . ?
C02P C01I C015 120.0(6) . . ?
C013 C01J C01E 120.9(6) . . ?
C013 C01J C01F 119.9(5) . . ?
C01E C01J C01F 119.2(5) . . ?
N1 C01K C00X 125.9(6) . . ?
N1 C01K C01T 113.0(6) . . ?
C01T C01K C00X 121.1(6) . . ?
C018 C01L C00V 116.9(6) . . ?
C01Z C01L C00V 115.2(6) . . ?
C01Z C01L C018 127.7(6) . . ?
C1G C01M C01G 118.8(6) . . ?
C02I C01M C1G 117.7(6) . . ?
C02I C01M C01G 123.0(6) . . ?
C01U C01N C02U 119.4(7) . . ?
C01W C01N C01U 120.0(7) . . ?
C01W C01N C02U 120.6(6) . . ?
C01C C01O H01O 121.3 . . ?
C02A C01O C01C 117.4(6) . . ?
C02A C01O H01O 121.3 . . ?
N6J C01P C01V 112.8(6) . . ?
N6J C01P C01X 126.6(6) . . ?
C01V C01P C01X 120.5(6) . . ?
C00V C01Q C015 121.3(5) . . ?
C029 C01Q C00V 120.8(5) . . ?
C029 C01Q C015 117.8(6) . . ?
C012 C01R C4Q 121.9(5) . . ?
C020 C01R C4Q 120.8(6) . . ?
C020 C01R C012 117.0(6) . . ?
C01X C01S C026 118.7(6) . . ?
C01X C01S C02E 119.3(6) . . ?
C026 C01S C02E 121.9(6) . . ?
N2D C01T C01K 113.4(6) . . ?
N2D C01T C02B 125.9(6) . . ?
C02B C01T C01K 120.5(6) . . ?
C01N C01U H01U 118.6 . . ?
C02M C01U C01N 122.8(8) . . ?
C02M C01U H01U 118.6 . . ?
N5N C01V C01P 113.9(7) . . ?
N5N C01V C02G 125.0(7) . . ?
C01P C01V C02G 121.0(6) . . ?
C01N C01W C025 120.1(6) . . ?
C01N C01W C02L 117.2(6) . . ?
C02L C01W C025 122.6(6) . . ?
C00Z C01X C01P 121.4(6) . . ?
C01S C01X C00Z 121.0(6) . . ?
C01S C01X C01P 116.7(6) . . ?
C01H C01Y C011 121.0(6) . . ?
C021 C01Y C011 121.5(5) . . ?
C021 C01Y C01H 117.3(6) . . ?
C01L C01Z C022 118.8(6) . . ?
C01L C01Z C02R 123.0(6) . . ?
C022 C01Z C02R 118.1(6) . . ?
C01R C020 C01A 118.9(6) . . ?
C01R C020 C02D 120.6(6) . . ?
C02D C020 C01A 120.5(6) . . ?
C01Y C021 C029 119.6(5) . . ?
C01Y C021 C02A 120.5(6) . . ?
C02A C021 C029 119.8(6) . . ?
C01Z C022 C025 120.7(6) . . ?
C01Z C022 C02K 119.0(6) . . ?
C02K C022 C025 120.2(6) . . ?
C01F C023 H023 118.4 . . ?
C02H C023 C01F 123.2(7) . . ?
C02H C023 H023 118.4 . . ?
C028 C024 H024 120.7 . . ?
C02D C024 H024 120.7 . . ?
C02D C024 C028 118.7(6) . . ?
C011 C025 C01W 126.6(6) . . ?
C011 C025 C022 115.1(5) . . ?
C022 C025 C01W 118.3(6) . . ?
C00Y C026 C01S 120.0(6) . . ?
C00Y C026 C02O 118.8(6) . . ?
C02O C026 C01S 120.9(6) . . ?
N10L C027 C010 114.5(7) . . ?
N10L C027 C030 125.4(7) . . ?
C030 C027 C010 120.0(6) . . ?
N8I C028 C012 115.4(6) . . ?
N8I C028 C024 125.7(6) . . ?
C024 C028 C012 118.7(6) . . ?
C5M C029 C01Q 120.0(6) . . ?
C5M C029 C021 122.2(6) . . ?
C01Q C029 C021 117.7(6) . . ?
C01O C02A C021 124.2(7) . . ?
C01O C02A H02A 117.9 . . ?
C021 C02A H02A 117.9 . . ?
C01T C02B H02B 120.9 . . ?
C02C C02B C01T 118.1(7) . . ?
C02C C02B H02B 120.9 . . ?
C01G C02C H02C 118.6 . . ?
C02B C02C C01G 122.8(6) . . ?
C02B C02C H02C 118.6 . . ?
C020 C02D H02D 118.4 . . ?
C024 C02D C020 123.2(6) . . ?
C024 C02D H02D 118.4 . . ?
C01S C02E H02E 117.6 . . ?
C02G C02E C01S 124.8(7) . . ?
C02G C02E H02E 117.6 . . ?
N12W C02F C016 113.2(7) . . ?
N12W C02F C02T 124.9(7) . . ?
C02T C02F C016 121.8(6) . . ?
C01V C02G H02G 121.6 . . ?
C02E C02G C01V 116.8(7) . . ?
C02E C02G H02G 121.6 . . ?
C023 C02H C02O 117.9(6) . . ?
C023 C02H C03A 122.1(7) . . ?
C02O C02H C03A 120.0(7) . . ?
C01M C02I H02I 118.4 . . ?
C02Y C02I C01M 123.3(7) . . ?
C02Y C02I H02I 118.4 . . ?
C01D C02J H02F 109.5 . . ?
C01D C02J H02H 109.5 . . ?
C01D C02J H02J 109.5 . . ?
H02F C02J H02H 109.5 . . ?
H02F C02J H02J 109.5 . . ?
H02H C02J H02J 109.5 . . ?
C022 C02K C02U 119.6(7) . . ?
C037 C02K C022 120.7(7) . . ?
C037 C02K C02U 119.6(8) . . ?
N13K C02L C01W 127.4(6) . . ?
N13K C02L C02W 113.9(7) . . ?
C01W C02L C02W 118.7(6) . . ?
C01U C02M H02M 120.5 . . ?
C01U C02M C02W 119.0(7) . . ?
C02W C02M H02M 120.5 . . ?
C02W N14N S5 107.3(5) . . ?
C026 C02O C02H 121.3(7) . . ?
C026 C02O H02O 119.4 . . ?
C02H C02O H02O 119.4 . . ?
C01I C02P H02P 118.4 . . ?
C02T C02P C01I 123.1(7) . . ?
C02T C02P H02P 118.4 . . ?
C01A C02Q H02Q 119.5 . . ?
C01A C02Q C02Y 121.0(7) . . ?
C02Y C02Q H02Q 119.5 . . ?
C010 C02R C01Z 121.8(6) . . ?
C034 C02R C010 116.6(7) . . ?
C034 C02R C01Z 121.3(6) . . ?
C01D C02S H02K 109.5 . . ?
C01D C02S H02L 109.5 . . ?
C01D C02S H02N 109.5 . . ?
H02K C02S H02L 109.5 . . ?
H02K C02S H02N 109.5 . . ?
H02L C02S H02N 109.5 . . ?
C02F C02T H02T 121.6 . . ?
C02P C02T C02F 116.7(7) . . ?
C02P C02T H02T 121.6 . . ?
C01N C02U C02K 119.2(8) . . ?
C03B C02U C01N 123.8(9) . . ?
C03B C02U C02K 116.5(9) . . ?
C01D C02V H02R 109.5 . . ?
C01D C02V H02S 109.5 . . ?
C01D C02V H02U 109.5 . . ?
H02R C02V H02S 109.5 . . ?
H02R C02V H02U 109.5 . . ?
H02S C02V H02U 109.5 . . ?
C02M C02W C02L 121.6(7) . . ?
N14N C02W C02L 110.9(7) . . ?
N14N C02W C02M 127.2(7) . . ?
C02I C02Y C02Q 118.4(7) . . ?
C02I C02Y C035 119.0(7) . . ?
C02Q C02Y C035 122.4(7) . . ?
C027 C030 H030 121.0 . . ?
C031 C030 C027 118.0(7) . . ?
C031 C030 H030 121.0 . . ?
C030 C031 H031 118.0 . . ?
C030 C031 C034 124.0(8) . . ?
C034 C031 H031 118.0 . . ?
C02R C034 C031 120.5(7) . . ?
C02R C034 C037 118.7(8) . . ?
C031 C034 C037 120.8(8) . . ?
C02Y C035 C2 103.4(8) . . ?
C1 C035 C02Y 118.3(8) . . ?
C1 C035 C2 97.4(9) . . ?
C1 C035 C50 121.9(9) . . ?
C50 C035 C02Y 109.4(8) . . ?
C50 C035 C2 102.2(9) . . ?
C02K C037 C034 119.4(9) . . ?
C03D C037 C02K 118.0(10) . . ?
C03D C037 C034 122.3(9) . . ?
C02H C03A C03L 110.1(10) . . ?
C03E C03A C02H 117.0(8) . . ?
C03E C03A C03G 111.5(11) . . ?
C03E C03A C03L 106.3(11) . . ?
C03G C03A C02H 107.6(10) . . ?
C03G C03A C03L 103.6(11) . . ?
C02U C03B H03J 117.4 . . ?
C03F C03B C02U 125.2(10) . . ?
C03F C03B H03J 117.4 . . ?
C037 C03D H03K 117.2 . . ?
C03F C03D C037 125.6(11) . . ?
C03F C03D H03K 117.2 . . ?
C03A C03E H03A 109.5 . . ?
C03A C03E H03B 109.5 . . ?
C03A C03E H03C 109.5 . . ?
H03A C03E H03B 109.5 . . ?
H03A C03E H03C 109.5 . . ?
H03B C03E H03C 109.5 . . ?
C03B C03F C03D 113.8(10) . . ?
C03B C03F C55 119.8(11) . . ?
C03D C03F C55 126.1(12) . . ?
C03A C03G H03D 109.5 . . ?
C03A C03G H03E 109.5 . . ?
C03A C03G H03F 109.5 . . ?
H03D C03G H03E 109.5 . . ?
H03D C03G H03F 109.5 . . ?
H03E C03G H03F 109.5 . . ?
C035 C2 H2A 109.5 . . ?
C035 C2 H2B 109.5 . . ?
C035 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C03A C03L H03G 109.5 . . ?
C03A C03L H03H 109.5 . . ?
C03A C03L H03I 109.5 . . ?
H03G C03L H03H 109.5 . . ?
H03G C03L H03I 109.5 . . ?
H03H C03L H03I 109.5 . . ?
C035 C1 H1A 109.5 . . ?
C035 C1 H1B 109.5 . . ?
C035 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.1(9) . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C36 119.2(9) . . ?
C33 C32 C31 120.4(10) . . ?
C33 C32 C36 120.4(10) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(11) . . ?
C34 C33 H33 119.9 . . ?
C31 C30 H30 120.9 . . ?
C31 C30 C35 118.3(11) . . ?
C35 C30 H30 120.9 . . ?
C30 C35 H35 120.3 . . ?
C34 C35 C30 119.4(13) . . ?
C34 C35 H35 120.3 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.7(13) . . ?
C35 C34 H34 119.2 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C035 C50 H50A 109.5 . . ?
C035 C50 H50B 109.5 . . ?
C035 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C03F C55 C56 118.5(13) . . ?
C03F C55 C3 103.4(11) . . ?
C56 C55 C3 103.2(11) . . ?
C57 C55 C03F 115.0(12) . . ?
C57 C55 C56 115.9(13) . . ?
C57 C55 C3 96.1(13) . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C3 H3A 109.5 . . ?
C55 C3 H3B 109.5 . . ?
C55 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C01K C00X 178.7(5) . . . . ?
S1 N1 C01K C01T -1.4(6) . . . . ?
S1 N2D C01T C01K -1.3(7) . . . . ?
S1 N2D C01T C02B 173.4(7) . . . . ?
S4 N3C C00U C013 -177.3(5) . . . . ?
S4 N3C C00U C017 0.3(6) . . . . ?
S4 N4E C017 C00U -0.4(7) . . . . ?
S4 N4E C017 C019 176.9(6) . . . . ?
S2 N7A C012 C01R -178.7(5) . . . . ?
S2 N7A C012 C028 -1.5(6) . . . . ?
S2 N8I C028 C012 -2.2(6) . . . . ?
S2 N8I C028 C024 172.6(6) . . . . ?
S7 N9B C010 C027 -3.0(7) . . . . ?
S7 N9B C010 C02R 179.3(6) . . . . ?
S7 N10L C027 C010 -1.4(8) . . . . ?
S7 N10L C027 C030 174.9(7) . . . . ?
S6 N15H C01H C01C -2.5(7) . . . . ?
S6 N15H C01H C01Y -178.8(5) . . . . ?
S6 N16O C01C C01H -1.9(7) . . . . ?
S6 N16O C01C C01O 174.9(6) . . . . ?
S3 N6J C01P C01V 1.0(6) . . . . ?
S3 N6J C01P C01X -174.1(5) . . . . ?
S3 N5N C01V C01P -0.2(7) . . . . ?
S3 N5N C01V C02G 177.0(6) . . . . ?
S5 N13K C02L C01W 178.7(6) . . . . ?
S5 N13K C02L C02W 0.1(7) . . . . ?
S5 N14N C02W C02L 1.3(8) . . . . ?
S5 N14N C02W C02M 175.7(7) . . . . ?
S8 N11P C016 C018 -176.3(5) . . . . ?
S8 N11P C016 C02F 2.2(7) . . . . ?
S8 N12W C02F C016 1.8(7) . . . . ?
S8 N12W C02F C02T 178.1(6) . . . . ?
N1 S1 N2D C01T 0.4(5) . . . . ?
N1 C01K C01T N2D 1.8(8) . . . . ?
N1 C01K C01T C02B -173.2(7) . . . . ?
N7A S2 N8I C028 1.1(5) . . . . ?
N7A C012 C01R C4Q -7.0(9) . . . . ?
N7A C012 C01R C020 166.6(6) . . . . ?
N7A C012 C028 N8I 2.5(8) . . . . ?
N7A C012 C028 C024 -172.6(6) . . . . ?
N9B S7 N10L C027 -0.3(6) . . . . ?
N9B C010 C027 N10L 3.0(9) . . . . ?
N9B C010 C027 C030 -173.5(7) . . . . ?
N9B C010 C02R C01Z -4.9(11) . . . . ?
N9B C010 C02R C034 169.3(7) . . . . ?
N3C S4 N4E C017 0.5(5) . . . . ?
N3C C00U C013 C014 -1.3(9) . . . . ?
N3C C00U C013 C01J 169.3(5) . . . . ?
N3C C00U C017 N4E 0.1(8) . . . . ?
N3C C00U C017 C019 -177.4(6) . . . . ?
N2D S1 N1 C01K 0.6(5) . . . . ?
N2D C01T C02B C02C -174.1(8) . . . . ?
N4E S4 N3C C00U -0.5(5) . . . . ?
N4E C017 C019 C01E -172.2(6) . . . . ?
C00F C1G C01A C020 -5.8(9) . . . . ?
C00F C1G C01A C02Q 179.5(6) . . . . ?
C00F C1G C01M C01G -4.9(9) . . . . ?
C00F C1G C01M C02I -177.2(6) . . . . ?
C00F C4Q C00Z C3R -31.5(8) . . . . ?
C00F C4Q C00Z C01X 145.3(6) . . . . ?
C00F C4Q C01R C012 160.5(5) . . . . ?
C00F C4Q C01R C020 -12.8(8) . . . . ?
C00F C2T C00X C01G -15.7(9) . . . . ?
C00F C2T C00X C01K 160.3(6) . . . . ?
C00F C2T C014 C3R -30.3(8) . . . . ?
C00F C2T C014 C013 146.5(6) . . . . ?
C1G C00F C4Q C00Z -164.9(6) . . . . ?
C1G C00F C4Q C01R 15.7(8) . . . . ?
C1G C00F C2T C00X 17.2(8) . . . . ?
C1G C00F C2T C014 -164.2(5) . . . . ?
C1G C01A C020 C01R 8.4(9) . . . . ?
C1G C01A C020 C02D -172.9(6) . . . . ?
C1G C01A C02Q C02Y 0.2(10) . . . . ?
C1G C01M C02I C02Y -5.0(11) . . . . ?
N15H S6 N16O C01C 0.5(5) . . . . ?
N15H C01H C01Y C011 -3.8(9) . . . . ?
N15H C01H C01Y C021 170.5(6) . . . . ?
N8I S2 N7A C012 0.2(5) . . . . ?
N6J S3 N5N C01V 0.7(5) . . . . ?
N6J C01P C01V N5N -0.6(8) . . . . ?
N6J C01P C01V C02G -177.9(6) . . . . ?
N6J C01P C01X C00Z -1.1(9) . . . . ?
N6J C01P C01X C01S 168.4(6) . . . . ?
N13K S5 N14N C02W -1.2(6) . . . . ?
N13K C02L C02W C02M -175.7(7) . . . . ?
N13K C02L C02W N14N -1.0(9) . . . . ?
N10L S7 N9B C010 2.1(5) . . . . ?
N10L C027 C030 C031 -175.6(9) . . . . ?
C5M C01B C01D C02J 118.8(7) . . . . ?
C5M C01B C01D C02S -120.9(7) . . . . ?
C5M C01B C01D C02V -2.5(9) . . . . ?
N5N S3 N6J C01P -1.0(5) . . . . ?
N5N C01V C02G C02E -170.2(7) . . . . ?
N16O S6 N15H C01H 1.2(5) . . . . ?
N16O C01C C01H N15H 3.0(8) . . . . ?
N16O C01C C01H C01Y 179.7(5) . . . . ?
N16O C01C C01O C02A -176.4(7) . . . . ?
N11P S8 N12W C02F -0.5(6) . . . . ?
N11P C016 C018 C01I 170.4(6) . . . . ?
N11P C016 C018 C01L -6.8(10) . . . . ?
N11P C016 C02F N12W -2.7(9) . . . . ?
N11P C016 C02F C02T -179.2(7) . . . . ?
C4Q C00F C1G C01A -6.6(9) . . . . ?
C4Q C00F C1G C01M 172.8(6) . . . . ?
C4Q C00F C2T C00X -162.7(5) . . . . ?
C4Q C00F C2T C014 15.9(8) . . . . ?
C4Q C00Z C01X C01P -27.1(9) . . . . ?
C4Q C00Z C01X C01S 163.8(6) . . . . ?
C4Q C01R C020 C01A 0.9(8) . . . . ?
C4Q C01R C020 C02D -177.7(5) . . . . ?
C3R C00Y C01F C01J -3.9(8) . . . . ?
C3R C00Y C01F C023 179.0(6) . . . . ?
C3R C00Y C026 C01S -8.9(9) . . . . ?
C3R C00Y C026 C02O 178.3(6) . . . . ?
C3R C00Z C01X C01P 149.6(6) . . . . ?
C3R C00Z C01X C01S -19.5(9) . . . . ?
C6S C015 C01I C018 174.5(6) . . . . ?
C6S C015 C01I C02P -5.4(10) . . . . ?
C6S C015 C01Q C00V -175.6(6) . . . . ?
C6S C015 C01Q C029 2.5(9) . . . . ?
C6S C01B C01D C02J -60.8(8) . . . . ?
C6S C01B C01D C02S 59.6(8) . . . . ?
C6S C01B C01D C02V 178.0(6) . . . . ?
C2T C00F C1G C01A 173.5(6) . . . . ?
C2T C00F C1G C01M -7.1(9) . . . . ?
C2T C00F C4Q C00Z 15.0(8) . . . . ?
C2T C00F C4Q C01R -164.4(5) . . . . ?
C2T C00X C01G C01M 3.7(9) . . . . ?
C2T C00X C01G C02C -173.8(6) . . . . ?
C2T C00X C01K N1 -7.9(10) . . . . ?
C2T C00X C01K C01T 172.3(6) . . . . ?
C00U C013 C014 C3R 155.5(5) . . . . ?
C00U C013 C014 C2T -21.3(9) . . . . ?
C00U C013 C01J C01E 10.9(8) . . . . ?
C00U C013 C01J C01F -167.2(5) . . . . ?
C00U C017 C019 C01E 4.9(10) . . . . ?
C00V C011 C01Y C01H 156.3(5) . . . . ?
C00V C011 C01Y C021 -17.8(8) . . . . ?
C00V C011 C025 C01W 148.9(6) . . . . ?
C00V C011 C025 C022 -31.7(8) . . . . ?
C00V C01L C01Z C022 -30.0(8) . . . . ?
C00V C01L C01Z C02R 147.4(6) . . . . ?
C00V C01Q C029 C5M 173.9(6) . . . . ?
C00V C01Q C029 C021 -9.0(8) . . . . ?
N12W S8 N11P C016 -1.0(5) . . . . ?
N12W C02F C02T C02P -171.5(7) . . . . ?
C00X C2T C014 C3R 148.2(6) . . . . ?
C00X C2T C014 C013 -35.0(9) . . . . ?
C00X C01G C01M C1G 6.6(9) . . . . ?
C00X C01G C01M C02I 178.6(7) . . . . ?
C00X C01G C02C C02B -3.6(12) . . . . ?
C00X C01K C01T N2D -178.3(6) . . . . ?
C00X C01K C01T C02B 6.7(10) . . . . ?
C00Y C3R C00Z C4Q -162.3(5) . . . . ?
C00Y C3R C00Z C01X 20.7(8) . . . . ?
C00Y C3R C014 C2T -166.4(5) . . . . ?
C00Y C3R C014 C013 16.5(8) . . . . ?
C00Y C01F C01J C013 5.7(8) . . . . ?
C00Y C01F C01J C01E -172.4(5) . . . . ?
C00Y C01F C023 C02H 5.9(12) . . . . ?
C00Y C026 C02O C02H -0.3(11) . . . . ?
C00Z C4Q C01R C012 -18.9(9) . . . . ?
C00Z C4Q C01R C020 167.8(6) . . . . ?
C00Z C3R C00Y C01F 171.9(5) . . . . ?
C00Z C3R C00Y C026 -7.0(8) . . . . ?
C00Z C3R C014 C2T 14.1(8) . . . . ?
C00Z C3R C014 C013 -162.9(5) . . . . ?
C010 C027 C030 C031 0.5(13) . . . . ?
C010 C02R C034 C031 7.3(12) . . . . ?
C010 C02R C034 C037 -172.2(8) . . . . ?
C011 C00V C01L C018 -160.3(5) . . . . ?
C011 C00V C01L C01Z 15.2(8) . . . . ?
C011 C00V C01Q C015 171.8(6) . . . . ?
C011 C00V C01Q C029 -6.3(9) . . . . ?
C011 C01Y C021 C029 2.9(9) . . . . ?
C011 C01Y C021 C02A -179.9(5) . . . . ?
C012 C01R C020 C01A -172.8(5) . . . . ?
C012 C01R C020 C02D 8.6(8) . . . . ?
C013 C00U C017 N4E 177.8(5) . . . . ?
C013 C00U C017 C019 0.3(9) . . . . ?
C014 C3R C00Y C01F -7.6(8) . . . . ?
C014 C3R C00Y C026 173.6(6) . . . . ?
C014 C3R C00Z C4Q 17.1(8) . . . . ?
C014 C3R C00Z C01X -159.9(5) . . . . ?
C014 C2T C00X C01G 165.9(6) . . . . ?
C014 C2T C00X C01K -18.1(10) . . . . ?
C014 C013 C01J C01E -178.3(5) . . . . ?
C014 C013 C01J C01F 3.6(8) . . . . ?
C015 C6S C01B C5M -3.9(10) . . . . ?
C015 C6S C01B C01D 175.6(6) . . . . ?
C015 C01I C02P C02T 170.5(7) . . . . ?
C015 C01Q C029 C5M -4.2(9) . . . . ?
C015 C01Q C029 C021 172.9(5) . . . . ?
C016 C018 C01I C015 -167.2(5) . . . . ?
C016 C018 C01I C02P 12.7(9) . . . . ?
C016 C018 C01L C00V 156.2(6) . . . . ?
C016 C018 C01L C01Z -18.7(10) . . . . ?
C016 C02F C02T C02P 4.5(11) . . . . ?
C017 C00U C013 C014 -178.7(5) . . . . ?
C017 C00U C013 C01J -8.1(8) . . . . ?
C017 C019 C01E C01J -2.1(10) . . . . ?
C018 C016 C02F N12W 175.8(6) . . . . ?
C018 C016 C02F C02T -0.6(10) . . . . ?
C018 C01I C02P C02T -9.4(11) . . . . ?
C018 C01L C01Z C022 145.0(6) . . . . ?
C018 C01L C01Z C02R -37.6(10) . . . . ?
C019 C01E C01J C013 -6.4(9) . . . . ?
C019 C01E C01J C01F 171.7(6) . . . . ?
C01A C1G C01M C01G 174.6(6) . . . . ?
C01A C1G C01M C02I 2.2(9) . . . . ?
C01A C020 C02D C024 -179.8(6) . . . . ?
C01A C02Q C02Y C02I -2.8(12) . . . . ?
C01A C02Q C02Y C035 -177.1(8) . . . . ?
C01B C5M C029 C01Q 1.9(9) . . . . ?
C01B C5M C029 C021 -175.0(6) . . . . ?
C01B C6S C015 C01I -170.4(6) . . . . ?
C01B C6S C015 C01Q 1.6(10) . . . . ?
C01C C01H C01Y C011 -180.0(5) . . . . ?
C01C C01H C01Y C021 -5.6(8) . . . . ?
C01C C01O C02A C021 -0.1(10) . . . . ?
C01F C00Y C026 C01S 172.2(6) . . . . ?
C01F C00Y C026 C02O -0.5(9) . . . . ?
C01F C023 C02H C02O -6.7(13) . . . . ?
C01F C023 C02H C03A 174.8(10) . . . . ?
C01G C00X C01K N1 168.3(6) . . . . ?
C01G C00X C01K C01T -11.6(9) . . . . ?
C01G C01M C02I C02Y -177.1(7) . . . . ?
C01H C01C C01O C02A 0.2(10) . . . . ?
C01H C01Y C021 C029 -171.4(5) . . . . ?
C01H C01Y C021 C02A 5.8(8) . . . . ?
C01I C015 C01Q C00V -3.3(9) . . . . ?
C01I C015 C01Q C029 174.8(5) . . . . ?
C01I C018 C01L C00V -20.8(9) . . . . ?
C01I C018 C01L C01Z 164.3(6) . . . . ?
C01I C02P C02T C02F 0.3(12) . . . . ?
C01J C013 C014 C3R -14.5(8) . . . . ?
C01J C013 C014 C2T 168.6(5) . . . . ?
C01J C01F C023 C02H -171.1(8) . . . . ?
C01K C00X C01G C01M -172.5(6) . . . . ?
C01K C00X C01G C02C 10.0(9) . . . . ?
C01K C01T C02B C02C 0.3(12) . . . . ?
C01L C00V C011 C01Y -161.2(5) . . . . ?
C01L C00V C011 C025 16.1(9) . . . . ?
C01L C00V C01Q C015 -7.7(9) . . . . ?
C01L C00V C01Q C029 174.2(6) . . . . ?
C01L C018 C01I C015 10.0(9) . . . . ?
C01L C018 C01I C02P -170.1(6) . . . . ?
C01L C01Z C022 C025 14.3(9) . . . . ?
C01L C01Z C022 C02K -163.6(6) . . . . ?
C01L C01Z C02R C010 -18.8(10) . . . . ?
C01L C01Z C02R C034 167.2(7) . . . . ?
C01M C1G C01A C020 174.8(6) . . . . ?
C01M C1G C01A C02Q 0.1(9) . . . . ?
C01M C01G C02C C02B 178.9(7) . . . . ?
C01M C02I C02Y C02Q 5.3(12) . . . . ?
C01M C02I C02Y C035 179.8(7) . . . . ?
C01N C01U C02M C02W -0.5(14) . . . . ?
C01N C01W C025 C011 164.1(6) . . . . ?
C01N C01W C025 C022 -15.3(9) . . . . ?
C01N C01W C02L N13K 171.6(6) . . . . ?
C01N C01W C02L C02W -9.8(9) . . . . ?
C01N C02U C03B C03F -170.1(12) . . . . ?
C01O C01C C01H N15H -174.0(6) . . . . ?
C01O C01C C01H C01Y 2.7(9) . . . . ?
C01P C01V C02G C02E 6.8(10) . . . . ?
C01Q C00V C011 C01Y 19.3(8) . . . . ?
C01Q C00V C011 C025 -163.4(5) . . . . ?
C01Q C00V C01L C018 19.2(8) . . . . ?
C01Q C00V C01L C01Z -165.3(5) . . . . ?
C01Q C015 C01I C018 2.4(9) . . . . ?
C01Q C015 C01I C02P -177.6(6) . . . . ?
C01R C4Q C00Z C3R 148.0(6) . . . . ?
C01R C4Q C00Z C01X -35.3(9) . . . . ?
C01R C012 C028 N8I 180.0(5) . . . . ?
C01R C012 C028 C024 4.8(9) . . . . ?
C01R C020 C02D C024 -1.3(10) . . . . ?
C01S C026 C02O C02H -173.0(7) . . . . ?
C01S C02E C02G C01V -2.5(11) . . . . ?
C01T C02B C02C C01G -1.9(12) . . . . ?
C01U C01N C01W C025 -174.8(7) . . . . ?
C01U C01N C01W C02L 9.3(10) . . . . ?
C01U C01N C02U C02K -174.1(8) . . . . ?
C01U C01N C02U C03B -2.2(16) . . . . ?
C01U C02M C02W C02L -0.2(13) . . . . ?
C01U C02M C02W N14N -174.1(8) . . . . ?
C01V C01P C01X C00Z -175.9(6) . . . . ?
C01V C01P C01X C01S -6.4(9) . . . . ?
C01W C01N C01U C02M -4.3(12) . . . . ?
C01W C01N C02U C02K 6.2(14) . . . . ?
C01W C01N C02U C03B 178.1(10) . . . . ?
C01W C02L C02W C02M 5.5(10) . . . . ?
C01W C02L C02W N14N -179.7(6) . . . . ?
C01X C01P C01V N5N 174.9(6) . . . . ?
C01X C01P C01V C02G -2.4(9) . . . . ?
C01X C01S C026 C00Y 10.4(9) . . . . ?
C01X C01S C026 C02O -177.1(6) . . . . ?
C01X C01S C02E C02G -6.5(10) . . . . ?
C01Y C011 C025 C01W -34.1(10) . . . . ?
C01Y C011 C025 C022 145.3(6) . . . . ?
C01Y C021 C029 C5M -172.5(6) . . . . ?
C01Y C021 C029 C01Q 10.5(8) . . . . ?
C01Y C021 C02A C01O -3.1(10) . . . . ?
C01Z C022 C025 C011 17.3(9) . . . . ?
C01Z C022 C025 C01W -163.3(6) . . . . ?
C01Z C022 C02K C02U 174.2(8) . . . . ?
C01Z C022 C02K C037 -9.7(12) . . . . ?
C01Z C02R C034 C031 -178.5(8) . . . . ?
C01Z C02R C034 C037 2.1(12) . . . . ?
C020 C01A C02Q C02Y -174.5(7) . . . . ?
C022 C01Z C02R C010 158.6(6) . . . . ?
C022 C01Z C02R C034 -15.4(10) . . . . ?
C022 C02K C02U C01N -6.9(14) . . . . ?
C022 C02K C02U C03B -179.3(9) . . . . ?
C022 C02K C037 C034 -3.7(16) . . . . ?
C022 C02K C037 C03D -178.2(10) . . . . ?
C023 C01F C01J C013 -177.3(6) . . . . ?
C023 C01F C01J C01E 4.5(9) . . . . ?
C023 C02H C02O C026 3.8(13) . . . . ?
C023 C02H C03A C03E -169.8(11) . . . . ?
C023 C02H C03A C03G 63.9(16) . . . . ?
C023 C02H C03A C03L -48.3(15) . . . . ?
C025 C011 C01Y C01H -20.8(9) . . . . ?
C025 C011 C01Y C021 165.1(6) . . . . ?
C025 C01W C02L N13K -4.2(11) . . . . ?
C025 C01W C02L C02W 174.4(6) . . . . ?
C025 C022 C02K C02U -3.6(11) . . . . ?
C025 C022 C02K C037 172.4(8) . . . . ?
C026 C00Y C01F C01J 175.0(6) . . . . ?
C026 C00Y C01F C023 -2.1(9) . . . . ?
C026 C01S C01X C00Z 4.0(9) . . . . ?
C026 C01S C01X C01P -165.6(6) . . . . ?
C026 C01S C02E C02G 169.5(7) . . . . ?
C027 C010 C02R C01Z 177.6(6) . . . . ?
C027 C010 C02R C034 -8.1(10) . . . . ?
C027 C030 C031 C034 -1.4(16) . . . . ?
C028 C012 C01R C4Q 176.0(5) . . . . ?
C028 C012 C01R C020 -10.4(8) . . . . ?
C028 C024 C02D C020 -4.7(10) . . . . ?
C029 C5M C01B C6S 2.1(9) . . . . ?
C029 C5M C01B C01D -177.5(6) . . . . ?
C029 C021 C02A C01O 174.1(6) . . . . ?
C02A C021 C029 C5M 10.3(9) . . . . ?
C02A C021 C029 C01Q -166.7(6) . . . . ?
C02C C01G C01M C1G -175.9(6) . . . . ?
C02C C01G C01M C02I -3.9(10) . . . . ?
C02D C024 C028 N8I -171.9(6) . . . . ?
C02D C024 C028 C012 2.7(9) . . . . ?
C02E C01S C01X C00Z -179.9(6) . . . . ?
C02E C01S C01X C01P 10.5(9) . . . . ?
C02E C01S C026 C00Y -165.6(6) . . . . ?
C02E C01S C026 C02O 6.9(10) . . . . ?
C02F C016 C018 C01I -7.9(9) . . . . ?
C02F C016 C018 C01L 174.9(6) . . . . ?
C02I C02Y C035 C2 -92.7(10) . . . . ?
C02I C02Y C035 C1 13.4(13) . . . . ?
C02I C02Y C035 C50 159.0(9) . . . . ?
C02K C022 C025 C011 -164.9(6) . . . . ?
C02K C022 C025 C01W 14.6(9) . . . . ?
C02K C02U C03B C03F 2.0(19) . . . . ?
C02K C037 C03D C03F -7(2) . . . . ?
C02L C01W C025 C011 -20.1(10) . . . . ?
C02L C01W C025 C022 160.4(6) . . . . ?
N14N S5 N13K C02L 0.6(6) . . . . ?
C02O C02H C03A C03E 11.7(18) . . . . ?
C02O C02H C03A C03G -114.6(12) . . . . ?
C02O C02H C03A C03L 133.2(11) . . . . ?
C02Q C01A C020 C01R -176.9(6) . . . . ?
C02Q C01A C020 C02D 1.7(9) . . . . ?
C02Q C02Y C035 C2 81.5(10) . . . . ?
C02Q C02Y C035 C1 -172.3(9) . . . . ?
C02Q C02Y C035 C50 -26.7(12) . . . . ?
C02R C010 C027 N10L -179.1(6) . . . . ?
C02R C010 C027 C030 4.4(11) . . . . ?
C02R C01Z C022 C025 -163.3(6) . . . . ?
C02R C01Z C022 C02K 18.9(9) . . . . ?
C02R C034 C037 C02K 7.4(15) . . . . ?
C02R C034 C037 C03D -178.3(11) . . . . ?
C02U C01N C01U C02M 176.0(9) . . . . ?
C02U C01N C01W C025 4.9(11) . . . . ?
C02U C01N C01W C02L -171.0(8) . . . . ?
C02U C02K C037 C034 172.3(10) . . . . ?
C02U C02K C037 C03D -2.2(17) . . . . ?
C02U C03B C03F C03D -10(2) . . . . ?
C02U C03B C03F C55 174.7(13) . . . . ?
C030 C031 C034 C02R -2.7(16) . . . . ?
C030 C031 C034 C037 176.7(11) . . . . ?
C031 C034 C037 C02K -172.0(10) . . . . ?
C031 C034 C037 C03D 2.2(17) . . . . ?
C034 C037 C03D C03F 178.2(13) . . . . ?
C037 C02K C02U C01N 177.1(10) . . . . ?
C037 C02K C02U C03B 4.6(15) . . . . ?
C037 C03D C03F C03B 13(2) . . . . ?
C037 C03D C03F C55 -172.2(14) . . . . ?
C03A C02H C02O C026 -177.7(10) . . . . ?
C03B C03F C55 C56 14(2) . . . . ?
C03B C03F C55 C57 157.3(15) . . . . ?
C03B C03F C55 C3 -99.3(15) . . . . ?
C03D C03F C55 C56 -160.2(15) . . . . ?
C03D C03F C55 C57 -17(2) . . . . ?
C03D C03F C55 C3 86.4(16) . . . . ?
C31 C32 C33 C34 1.4(12) . . . . ?
C31 C30 C35 C34 -2.2(13) . . . . ?
C32 C31 C30 C35 2.8(11) . . . . ?
C32 C33 C34 C35 -0.8(13) . . . . ?
C30 C31 C32 C33 -2.5(11) . . . . ?
C30 C31 C32 C36 177.6(7) . . . . ?
C30 C35 C34 C33 1.2(14) . . . . ?
C36 C32 C33 C34 -178.7(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.220 0.000 925.1 213.0 ?
2 0.500 -0.249 0.500 225.1 38.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99(9)
2 0.01(9)

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2024521'
loop_
_audit_author_name
_audit_author_address
'Juan Hong'
;Central South University
China
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H32 Cl6 N8 O0 S4'
_chemical_formula_weight         1109.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6199(3)
_cell_length_b                   12.6719(3)
_cell_length_c                   16.2469(3)
_cell_angle_alpha                89.8620(10)
_cell_angle_beta                 78.7680(10)
_cell_angle_gamma                73.0990(10)
_cell_volume                     2434.27(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7777
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41534
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         27.70
_reflns_number_total             11170
_reflns_number_gt                5608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1484P)²+2.3560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11170
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2898
_refine_ls_wR_factor_gt          0.2369
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35869(12) 0.56486(11) 1.05464(9) 0.0495(4) Uani 1 1 d . . .
S2 S 0.50668(12) 0.91845(12) 1.12489(8) 0.0525(4) Uani 1 1 d . . .
S3 S 0.36795(16) 1.14493(13) 0.55927(9) 0.0686(5) Uani 1 1 d . . .
S4 S 0.03591(12) 1.01038(14) 0.61632(9) 0.0624(5) Uani 1 1 d . . .
Cl1 Cl 0.5504(3) 0.5600(3) 0.17923(18) 0.1642(14) Uani 1 1 d . . .
Cl2 Cl 0.4820(3) 0.7461(2) 0.29632(18) 0.1776(17) Uani 1 1 d . . .
Cl3 Cl 0.6104(4) 0.5387(2) 0.33683(18) 0.1658(14) Uani 1 1 d . . .
Cl4 Cl 0.8502(3) 0.8278(3) 0.5933(3) 0.1928(16) Uani 1 1 d . . .
Cl5 Cl 0.7684(3) 0.9006(3) 0.76640(19) 0.1612(13) Uani 1 1 d . . .
Cl6 Cl 0.6194(3) 0.9659(2) 0.65081(15) 0.1292(10) Uani 1 1 d . . .
N1 N 0.2622(4) 0.6228(4) 1.1356(3) 0.0532(12) Uani 1 1 d . . .
N2 N 0.3605(3) 0.6703(3) 0.9995(2) 0.0399(9) Uani 1 1 d . . .
N3 N 0.3508(4) 1.0746(4) 0.6404(3) 0.0485(11) Uani 1 1 d . . .
N4 N 0.2668(5) 1.2576(4) 0.5884(3) 0.0712(15) Uani 1 1 d . . .
N5 N 0.4470(3) 0.9048(3) 1.0484(2) 0.0411(10) Uani 1 1 d . . .
N6 N 0.6262(4) 0.8259(4) 1.0964(3) 0.0546(12) Uani 1 1 d . . .
N7 N 0.1162(4) 0.9359(4) 0.5351(3) 0.0613(13) Uani 1 1 d . . .
N8 N 0.1204(3) 0.9841(4) 0.6819(2) 0.0458(11) Uani 1 1 d . . .
C1 C 0.2146(5) 1.2430(4) 0.6654(3) 0.0512(14) Uani 1 1 d . . .
C2 C 0.2612(4) 1.1361(4) 0.6954(3) 0.0390(11) Uani 1 1 d . . .
C3 C 0.1239(6) 1.3226(4) 0.7174(4) 0.0602(16) Uani 1 1 d . . .
H3B H 0.0898 1.3903 0.6976 0.072 Uiso 1 1 calc R . .
C4 C 0.0885(5) 1.2975(4) 0.7965(3) 0.0495(13) Uani 1 1 d . . .
H4B H 0.0319 1.3515 0.8318 0.059 Uiso 1 1 calc R . .
C5 C 0.1332(4) 1.1912(4) 0.8303(3) 0.0354(11) Uani 1 1 d . . .
C6 C 0.2141(4) 1.1071(3) 0.7777(3) 0.0313(10) Uani 1 1 d . . .
C7 C 0.0968(4) 1.1742(4) 0.9178(3) 0.0343(10) Uani 1 1 d . . .
C8 C 0.0197(4) 1.2578(4) 0.9742(3) 0.0392(11) Uani 1 1 d . . .
H8B H -0.0132 1.3256 0.9539 0.047 Uiso 1 1 calc R . .
C9 C -0.0092(4) 1.2428(4) 1.0595(3) 0.0386(11) Uani 1 1 d . . .
C10 C -0.0880(4) 1.3361(4) 1.1233(3) 0.0446(12) Uani 1 1 d . . .
C11 C -0.1332(5) 1.4424(5) 1.0815(4) 0.0695(18) Uani 1 1 d . . .
H11A H -0.1735 1.4290 1.0402 0.104 Uiso 1 1 calc R . .
H11B H -0.0713 1.4682 1.0548 0.104 Uiso 1 1 calc R . .
H11C H -0.1833 1.4973 1.1232 0.104 Uiso 1 1 calc R . .
C12 C -0.0234(6) 1.3582(6) 1.1882(4) 0.085(2) Uani 1 1 d . . .
H12A H 0.0397 1.3816 1.1606 0.127 Uiso 1 1 calc R . .
H12B H 0.0034 1.2917 1.2162 0.127 Uiso 1 1 calc R . .
H12C H -0.0727 1.4150 1.2287 0.127 Uiso 1 1 calc R . .
C13 C -0.1870(5) 1.2993(5) 1.1684(4) 0.0633(16) Uani 1 1 d . . .
H13A H -0.2290 1.2855 1.1284 0.095 Uiso 1 1 calc R . .
H13B H -0.2354 1.3562 1.2092 0.095 Uiso 1 1 calc R . .
H13C H -0.1595 1.2329 1.1961 0.095 Uiso 1 1 calc R . .
C14 C 0.0375(4) 1.1405(4) 1.0878(3) 0.0400(11) Uani 1 1 d . . .
H14A H 0.0165 1.1293 1.1445 0.048 Uiso 1 1 calc R . .
C15 C 0.1142(4) 1.0530(4) 1.0362(3) 0.0323(10) Uani 1 1 d . . .
C16 C 0.1472(4) 1.0713(3) 0.9496(3) 0.0315(10) Uani 1 1 d . . .
C17 C 0.1584(4) 0.9447(4) 1.0657(3) 0.0320(10) Uani 1 1 d . . .
C18 C 0.1069(4) 0.9145(4) 1.1451(3) 0.0426(12) Uani 1 1 d . . .
H18A H 0.0474 0.9680 1.1785 0.051 Uiso 1 1 calc R . .
C19 C 0.1400(4) 0.8120(4) 1.1745(3) 0.0450(12) Uani 1 1 d . . .
H19A H 0.1062 0.7963 1.2274 0.054 Uiso 1 1 calc R . .
C20 C 0.2273(4) 0.7304(4) 1.1221(3) 0.0398(11) Uani 1 1 d . . .
C21 C 0.2833(4) 0.7586(4) 1.0429(3) 0.0327(10) Uani 1 1 d . . .
C22 C 0.2508(4) 0.8686(4) 1.0149(3) 0.0319(10) Uani 1 1 d . . .
C23 C 0.2986(4) 0.8962(3) 0.9323(3) 0.0286(9) Uani 1 1 d . . .
C24 C 0.2340(4) 0.9875(3) 0.8954(3) 0.0310(10) Uani 1 1 d . . .
C25 C 0.2574(3) 0.9989(3) 0.8082(2) 0.0280(9) Uani 1 1 d . . .
C26 C 0.3284(4) 0.9023(3) 0.7576(3) 0.0288(9) Uani 1 1 d . . .
C27 C 0.4119(4) 0.8294(3) 0.7950(3) 0.0304(10) Uani 1 1 d . . .
C28 C 0.4046(4) 0.8358(3) 0.8834(3) 0.0292(9) Uani 1 1 d . . .
C29 C 0.5060(4) 0.7876(3) 0.9157(3) 0.0307(10) Uani 1 1 d . . .
C30 C 0.5206(4) 0.8246(4) 0.9954(3) 0.0316(10) Uani 1 1 d . . .
C31 C 0.6249(4) 0.7802(4) 1.0220(3) 0.0435(12) Uani 1 1 d . . .
C32 C 0.7148(4) 0.6997(5) 0.9718(4) 0.0508(14) Uani 1 1 d . . .
H32A H 0.7817 0.6682 0.9903 0.061 Uiso 1 1 calc R . .
C33 C 0.7017(4) 0.6691(4) 0.8958(3) 0.0451(12) Uani 1 1 d . . .
H33A H 0.7622 0.6176 0.8616 0.054 Uiso 1 1 calc R . .
C34 C 0.5986(4) 0.7121(4) 0.8650(3) 0.0337(10) Uani 1 1 d . . .
C35 C 0.5944(4) 0.6832(4) 0.7800(3) 0.0339(10) Uani 1 1 d . . .
C36 C 0.5027(4) 0.7457(3) 0.7445(3) 0.0320(10) Uani 1 1 d . . .
C37 C 0.5033(4) 0.7257(4) 0.6587(3) 0.0333(10) Uani 1 1 d . . .
C38 C 0.5944(4) 0.6430(4) 0.6117(3) 0.0436(12) Uani 1 1 d . . .
H38A H 0.5961 0.6308 0.5550 0.052 Uiso 1 1 calc R . .
C39 C 0.6814(4) 0.5791(4) 0.6461(3) 0.0413(12) Uani 1 1 d . . .
C40 C 0.6786(4) 0.5995(4) 0.7298(3) 0.0399(11) Uani 1 1 d . . .
H40A H 0.7358 0.5551 0.7539 0.048 Uiso 1 1 calc R . .
C41 C 0.4061(4) 0.7874(4) 0.6251(3) 0.0344(10) Uani 1 1 d . . .
C42 C 0.3192(4) 0.8708(3) 0.6747(3) 0.0311(10) Uani 1 1 d . . .
C43 C 0.2191(4) 0.9162(4) 0.6409(3) 0.0355(10) Uani 1 1 d . . .
C44 C 0.2151(4) 0.8870(4) 0.5573(3) 0.0456(12) Uani 1 1 d . . .
C45 C 0.3103(5) 0.8107(5) 0.5060(3) 0.0553(15) Uani 1 1 d . . .
H45A H 0.3112 0.7953 0.4499 0.066 Uiso 1 1 calc R . .
C46 C 0.3982(4) 0.7619(4) 0.5404(3) 0.0457(13) Uani 1 1 d . . .
H46A H 0.4583 0.7079 0.5079 0.055 Uiso 1 1 calc R . .
C47 C 0.7806(5) 0.4861(5) 0.5952(3) 0.0581(15) Uani 1 1 d . . .
C48 C 0.8903(6) 0.5140(8) 0.5932(6) 0.124(4) Uani 1 1 d . . .
H48A H 0.9523 0.4566 0.5615 0.186 Uiso 1 1 calc R . .
H48B H 0.9014 0.5201 0.6496 0.186 Uiso 1 1 calc R . .
H48C H 0.8863 0.5829 0.5674 0.186 Uiso 1 1 calc R . .
C49 C 0.7849(8) 0.3771(5) 0.6368(4) 0.111(3) Uani 1 1 d . . .
H49A H 0.8464 0.3189 0.6054 0.167 Uiso 1 1 calc R . .
H49B H 0.7150 0.3606 0.6381 0.167 Uiso 1 1 calc R . .
H49C H 0.7960 0.3833 0.6932 0.167 Uiso 1 1 calc R . .
C50 C 0.7710(8) 0.4716(6) 0.5049(4) 0.108(3) Uani 1 1 d . . .
H50A H 0.8348 0.4130 0.4765 0.162 Uiso 1 1 calc R . .
H50B H 0.7696 0.5390 0.4774 0.162 Uiso 1 1 calc R . .
H50C H 0.7026 0.4535 0.5034 0.162 Uiso 1 1 calc R . .
C51 C 0.7426(10) 0.8899(17) 0.6654(8) 0.227(9) Uani 1 1 d . . .
H51A H 0.7179 0.8238 0.6761 0.272 Uiso 1 1 calc R . .
C52 C 0.5753(13) 0.6215(9) 0.2591(6) 0.188(7) Uani 1 1 d . . .
H52A H 0.6452 0.6396 0.2355 0.225 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N2 1.610(4) . ?
S1 N1 1.616(5) . ?
S2 N6 1.602(5) . ?
S2 N5 1.608(4) . ?
S3 N3 1.604(4) . ?
S3 N4 1.612(6) . ?
S4 N7 1.609(5) . ?
S4 N8 1.618(4) . ?
Cl1 C52 1.642(11) . ?
Cl2 C52 1.700(10) . ?
Cl3 C52 1.684(11) . ?
Cl4 C51 1.612(11) . ?
Cl5 C51 1.747(12) . ?
Cl6 C51 1.635(12) . ?
N1 C20 1.337(6) . ?
N2 C21 1.342(6) . ?
N3 C2 1.335(6) . ?
N4 C1 1.334(7) . ?
N5 C30 1.335(6) . ?
N6 C31 1.347(6) . ?
N7 C44 1.340(7) . ?
N8 C43 1.339(6) . ?
C1 C3 1.414(8) . ?
C1 C2 1.436(7) . ?
C2 C6 1.446(6) . ?
C3 C4 1.345(7) . ?
C4 C5 1.452(6) . ?
C5 C6 1.393(6) . ?
C5 C7 1.442(6) . ?
C6 C25 1.446(6) . ?
C7 C8 1.403(6) . ?
C7 C16 1.420(6) . ?
C8 C9 1.390(7) . ?
C9 C14 1.377(7) . ?
C9 C10 1.543(6) . ?
C10 C11 1.517(8) . ?
C10 C13 1.516(8) . ?
C10 C12 1.525(8) . ?
C14 C15 1.391(6) . ?
C15 C16 1.425(6) . ?
C15 C17 1.443(6) . ?
C16 C24 1.434(6) . ?
C17 C22 1.395(6) . ?
C17 C18 1.432(6) . ?
C18 C19 1.359(7) . ?
C19 C20 1.409(7) . ?
C20 C21 1.440(6) . ?
C21 C22 1.433(6) . ?
C22 C23 1.446(6) . ?
C23 C24 1.414(6) . ?
C23 C28 1.414(6) . ?
C24 C25 1.407(6) . ?
C25 C26 1.434(6) . ?
C26 C27 1.419(6) . ?
C26 C42 1.442(6) . ?
C27 C28 1.422(6) . ?
C27 C36 1.429(6) . ?
C28 C29 1.446(6) . ?
C29 C34 1.392(6) . ?
C29 C30 1.440(6) . ?
C30 C31 1.422(6) . ?
C31 C32 1.402(7) . ?
C32 C33 1.349(7) . ?
C33 C34 1.442(6) . ?
C34 C35 1.445(6) . ?
C35 C40 1.389(6) . ?
C35 C36 1.423(6) . ?
C36 C37 1.415(6) . ?
C37 C38 1.401(6) . ?
C37 C41 1.455(6) . ?
C38 C39 1.376(7) . ?
C39 C40 1.376(7) . ?
C39 C47 1.544(7) . ?
C41 C42 1.398(6) . ?
C41 C46 1.443(6) . ?
C42 C43 1.440(6) . ?
C43 C44 1.423(6) . ?
C44 C45 1.418(7) . ?
C45 C46 1.329(7) . ?
C47 C50 1.511(8) . ?
C47 C48 1.520(11) . ?
C47 C49 1.528(9) . ?

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
N2 S1 N1 100.5(2) . . ?
N6 S2 N5 100.5(2) . . ?
N3 S3 N4 100.6(2) . . ?
N7 S4 N8 100.3(2) . . ?
C20 N1 S1 106.5(3) . . ?
C21 N2 S1 107.3(3) . . ?
C2 N3 S3 107.5(3) . . ?
C1 N4 S3 106.1(4) . . ?
C30 N5 S2 107.0(3) . . ?
C31 N6 S2 106.6(3) . . ?
C44 N7 S4 106.1(3) . . ?
C43 N8 S4 107.1(3) . . ?
N4 C1 C3 126.0(5) . . ?
N4 C1 C2 114.0(5) . . ?
C3 C1 C2 120.0(5) . . ?
N3 C2 C1 111.8(4) . . ?
N3 C2 C6 127.3(4) . . ?
C1 C2 C6 120.8(4) . . ?
C4 C3 C1 118.1(5) . . ?
C3 C4 C5 124.0(5) . . ?
C6 C5 C7 120.5(4) . . ?
C6 C5 C4 119.2(4) . . ?
C7 C5 C4 120.3(4) . . ?
C5 C6 C25 120.7(4) . . ?
C5 C6 C2 117.1(4) . . ?
C25 C6 C2 121.8(4) . . ?
C8 C7 C16 118.4(4) . . ?
C8 C7 C5 122.7(4) . . ?
C16 C7 C5 118.8(4) . . ?
C9 C8 C7 122.3(4) . . ?
C14 C9 C8 117.9(4) . . ?
C14 C9 C10 119.2(4) . . ?
C8 C9 C10 122.9(4) . . ?
C11 C10 C13 108.7(5) . . ?
C11 C10 C12 109.0(5) . . ?
C13 C10 C12 108.4(5) . . ?
C11 C10 C9 112.4(4) . . ?
C13 C10 C9 109.1(4) . . ?
C12 C10 C9 109.2(4) . . ?
C9 C14 C15 123.5(4) . . ?
C14 C15 C16 117.9(4) . . ?
C14 C15 C17 123.1(4) . . ?
C16 C15 C17 119.0(4) . . ?
C7 C16 C15 119.9(4) . . ?
C7 C16 C24 120.0(4) . . ?
C15 C16 C24 120.1(4) . . ?
C22 C17 C18 120.2(4) . . ?
C22 C17 C15 119.1(4) . . ?
C18 C17 C15 120.7(4) . . ?
C19 C18 C17 123.7(4) . . ?
C18 C19 C20 117.7(4) . . ?
N1 C20 C19 126.3(5) . . ?
N1 C20 C21 113.6(4) . . ?
C19 C20 C21 120.1(4) . . ?
N2 C21 C22 126.4(4) . . ?
N2 C21 C20 112.1(4) . . ?
C22 C21 C20 121.3(4) . . ?
C17 C22 C21 116.7(4) . . ?
C17 C22 C23 120.4(4) . . ?
C21 C22 C23 122.1(4) . . ?
C24 C23 C28 116.7(4) . . ?
C24 C23 C22 118.5(4) . . ?
C28 C23 C22 124.7(4) . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 C16 120.5(4) . . ?
C23 C24 C16 118.4(4) . . ?
C24 C25 C26 116.3(4) . . ?
C24 C25 C6 117.9(4) . . ?
C26 C25 C6 125.7(4) . . ?
C27 C26 C25 116.2(4) . . ?
C27 C26 C42 117.7(4) . . ?
C25 C26 C42 126.0(4) . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 C36 120.3(4) . . ?
C28 C27 C36 119.0(4) . . ?
C23 C28 C27 116.3(4) . . ?
C23 C28 C29 125.2(4) . . ?
C27 C28 C29 118.4(4) . . ?
C34 C29 C30 117.6(4) . . ?
C34 C29 C28 119.8(4) . . ?
C30 C29 C28 122.2(4) . . ?
N5 C30 C31 112.9(4) . . ?
N5 C30 C29 126.6(4) . . ?
C31 C30 C29 120.3(4) . . ?
N6 C31 C32 126.1(5) . . ?
N6 C31 C30 113.0(5) . . ?
C32 C31 C30 120.9(4) . . ?
C33 C32 C31 118.2(4) . . ?
C32 C33 C34 123.3(5) . . ?
C29 C34 C33 119.5(4) . . ?
C29 C34 C35 120.3(4) . . ?
C33 C34 C35 120.1(4) . . ?
C40 C35 C36 118.2(4) . . ?
C40 C35 C34 122.8(4) . . ?
C36 C35 C34 118.9(4) . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 C27 120.5(4) . . ?
C35 C36 C27 119.9(4) . . ?
C38 C37 C36 118.4(4) . . ?
C38 C37 C41 123.3(4) . . ?
C36 C37 C41 118.3(4) . . ?
C39 C38 C37 122.7(4) . . ?
C38 C39 C40 117.9(4) . . ?
C38 C39 C47 122.9(4) . . ?
C40 C39 C47 119.1(4) . . ?
C39 C40 C35 123.2(4) . . ?
C42 C41 C46 119.6(4) . . ?
C42 C41 C37 120.4(4) . . ?
C46 C41 C37 120.0(4) . . ?
C41 C42 C43 116.4(4) . . ?
C41 C42 C26 120.5(4) . . ?
C43 C42 C26 122.9(4) . . ?
N8 C43 C44 112.2(4) . . ?
N8 C43 C42 126.5(4) . . ?
C44 C43 C42 121.3(4) . . ?
N7 C44 C45 125.8(5) . . ?
N7 C44 C43 114.2(5) . . ?
C45 C44 C43 120.0(5) . . ?
C46 C45 C44 118.1(5) . . ?
C45 C46 C41 124.0(5) . . ?
C50 C47 C48 106.9(7) . . ?
C50 C47 C49 108.4(6) . . ?
C48 C47 C49 110.2(7) . . ?
C50 C47 C39 113.2(5) . . ?
C48 C47 C39 109.0(5) . . ?
C49 C47 C39 109.1(5) . . ?
Cl4 C51 Cl6 126.4(8) . . ?
Cl4 C51 Cl5 116.4(7) . . ?
Cl6 C51 Cl5 115.8(7) . . ?
Cl1 C52 Cl3 114.6(8) . . ?
Cl1 C52 Cl2 117.0(8) . . ?
Cl3 C52 Cl2 112.3(6) . . ?

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
N2 S1 N1 C20 -0.4(4) . . . . ?
N1 S1 N2 C21 -0.1(4) . . . . ?
N4 S3 N3 C2 1.3(4) . . . . ?
N3 S3 N4 C1 0.0(5) . . . . ?
N6 S2 N5 C30 -0.1(4) . . . . ?
N5 S2 N6 C31 1.2(4) . . . . ?
N8 S4 N7 C44 -0.3(5) . . . . ?
N7 S4 N8 C43 1.7(4) . . . . ?
S3 N4 C1 C3 176.7(5) . . . . ?
S3 N4 C1 C2 -1.3(6) . . . . ?
S3 N3 C2 C1 -2.2(5) . . . . ?
S3 N3 C2 C6 -179.8(4) . . . . ?
N4 C1 C2 N3 2.4(7) . . . . ?
C3 C1 C2 N3 -175.7(5) . . . . ?
N4 C1 C2 C6 -179.9(5) . . . . ?
C3 C1 C2 C6 2.0(8) . . . . ?
N4 C1 C3 C4 -173.7(6) . . . . ?
C2 C1 C3 C4 4.2(9) . . . . ?
C1 C3 C4 C5 -3.7(9) . . . . ?
C3 C4 C5 C6 -3.1(8) . . . . ?
C3 C4 C5 C7 175.0(5) . . . . ?
C7 C5 C6 C25 4.2(7) . . . . ?
C4 C5 C6 C25 -177.6(4) . . . . ?
C7 C5 C6 C2 -169.1(4) . . . . ?
C4 C5 C6 C2 9.1(6) . . . . ?
N3 C2 C6 C5 168.7(5) . . . . ?
C1 C2 C6 C5 -8.7(7) . . . . ?
N3 C2 C6 C25 -4.5(7) . . . . ?
C1 C2 C6 C25 178.1(4) . . . . ?
C6 C5 C7 C8 176.9(4) . . . . ?
C4 C5 C7 C8 -1.2(7) . . . . ?
C6 C5 C7 C16 1.7(7) . . . . ?
C4 C5 C7 C16 -176.4(4) . . . . ?
C16 C7 C8 C9 -0.4(7) . . . . ?
C5 C7 C8 C9 -175.7(4) . . . . ?
C7 C8 C9 C14 -2.3(7) . . . . ?
C7 C8 C9 C10 176.1(4) . . . . ?
C14 C9 C10 C11 -179.2(5) . . . . ?
C8 C9 C10 C11 2.5(7) . . . . ?
C14 C9 C10 C13 -58.6(6) . . . . ?
C8 C9 C10 C13 123.1(5) . . . . ?
C14 C9 C10 C12 59.7(7) . . . . ?
C8 C9 C10 C12 -118.6(6) . . . . ?
C8 C9 C14 C15 2.1(7) . . . . ?
C10 C9 C14 C15 -176.4(4) . . . . ?
C9 C14 C15 C16 0.9(7) . . . . ?
C9 C14 C15 C17 -177.0(4) . . . . ?
C8 C7 C16 C15 3.4(6) . . . . ?
C5 C7 C16 C15 178.9(4) . . . . ?
C8 C7 C16 C24 -174.2(4) . . . . ?
C5 C7 C16 C24 1.2(6) . . . . ?
C14 C15 C16 C7 -3.7(6) . . . . ?
C17 C15 C16 C7 174.3(4) . . . . ?
C14 C15 C16 C24 174.0(4) . . . . ?
C17 C15 C16 C24 -8.0(6) . . . . ?
C14 C15 C17 C22 -167.4(4) . . . . ?
C16 C15 C17 C22 14.7(6) . . . . ?
C14 C15 C17 C18 14.0(7) . . . . ?
C16 C15 C17 C18 -163.9(4) . . . . ?
C22 C17 C18 C19 -2.5(7) . . . . ?
C15 C17 C18 C19 176.0(5) . . . . ?
C17 C18 C19 C20 -2.4(8) . . . . ?
S1 N1 C20 C19 176.8(4) . . . . ?
S1 N1 C20 C21 0.7(5) . . . . ?
C18 C19 C20 N1 -171.8(5) . . . . ?
C18 C19 C20 C21 4.1(7) . . . . ?
S1 N2 C21 C22 -175.3(4) . . . . ?
S1 N2 C21 C20 0.5(5) . . . . ?
N1 C20 C21 N2 -0.9(6) . . . . ?
C19 C20 C21 N2 -177.2(4) . . . . ?
N1 C20 C21 C22 175.2(4) . . . . ?
C19 C20 C21 C22 -1.1(7) . . . . ?
C18 C17 C22 C21 5.4(6) . . . . ?
C15 C17 C22 C21 -173.2(4) . . . . ?
C18 C17 C22 C23 175.9(4) . . . . ?
C15 C17 C22 C23 -2.7(6) . . . . ?
N2 C21 C22 C17 171.9(4) . . . . ?
C20 C21 C22 C17 -3.7(6) . . . . ?
N2 C21 C22 C23 1.5(7) . . . . ?
C20 C21 C22 C23 -174.0(4) . . . . ?
C17 C22 C23 C24 -16.2(6) . . . . ?
C21 C22 C23 C24 153.8(4) . . . . ?
C17 C22 C23 C28 166.1(4) . . . . ?
C21 C22 C23 C28 -23.8(7) . . . . ?
C28 C23 C24 C25 17.6(6) . . . . ?
C22 C23 C24 C25 -160.2(4) . . . . ?
C28 C23 C24 C16 -159.5(4) . . . . ?
C22 C23 C24 C16 22.7(6) . . . . ?
C7 C16 C24 C25 -10.2(6) . . . . ?
C15 C16 C24 C25 172.1(4) . . . . ?
C7 C16 C24 C23 166.9(4) . . . . ?
C15 C16 C24 C23 -10.8(6) . . . . ?
C23 C24 C25 C26 15.3(6) . . . . ?
C16 C24 C25 C26 -167.7(4) . . . . ?
C23 C24 C25 C6 -161.2(4) . . . . ?
C16 C24 C25 C6 15.8(6) . . . . ?
C5 C6 C25 C24 -12.9(6) . . . . ?
C2 C6 C25 C24 160.0(4) . . . . ?
C5 C6 C25 C26 170.9(4) . . . . ?
C2 C6 C25 C26 -16.1(7) . . . . ?
C24 C25 C26 C27 -32.1(6) . . . . ?
C6 C25 C26 C27 144.1(4) . . . . ?
C24 C25 C26 C42 145.1(4) . . . . ?
C6 C25 C26 C42 -38.7(7) . . . . ?
C25 C26 C27 C28 16.8(6) . . . . ?
C42 C26 C27 C28 -160.6(4) . . . . ?
C25 C26 C27 C36 -165.4(4) . . . . ?
C42 C26 C27 C36 17.2(6) . . . . ?
C24 C23 C28 C27 -32.9(6) . . . . ?
C22 C23 C28 C27 144.8(4) . . . . ?
C24 C23 C28 C29 142.8(4) . . . . ?
C22 C23 C28 C29 -39.6(7) . . . . ?
C26 C27 C28 C23 15.8(6) . . . . ?
C36 C27 C28 C23 -162.0(4) . . . . ?
C26 C27 C28 C29 -160.1(4) . . . . ?
C36 C27 C28 C29 22.1(6) . . . . ?
C23 C28 C29 C34 167.2(4) . . . . ?
C27 C28 C29 C34 -17.2(6) . . . . ?
C23 C28 C29 C30 -20.5(7) . . . . ?
C27 C28 C29 C30 155.1(4) . . . . ?
S2 N5 C30 C31 -1.0(5) . . . . ?
S2 N5 C30 C29 -176.6(4) . . . . ?
C34 C29 C30 N5 172.2(4) . . . . ?
C28 C29 C30 N5 -0.2(7) . . . . ?
C34 C29 C30 C31 -3.1(6) . . . . ?
C28 C29 C30 C31 -175.5(4) . . . . ?
S2 N6 C31 C32 176.2(5) . . . . ?
S2 N6 C31 C30 -2.0(5) . . . . ?
N5 C30 C31 N6 2.0(6) . . . . ?
C29 C30 C31 N6 178.0(4) . . . . ?
N5 C30 C31 C32 -176.3(5) . . . . ?
C29 C30 C31 C32 -0.3(7) . . . . ?
N6 C31 C32 C33 -175.0(5) . . . . ?
C30 C31 C32 C33 3.0(8) . . . . ?
C31 C32 C33 C34 -2.3(8) . . . . ?
C30 C29 C34 C33 3.9(6) . . . . ?
C28 C29 C34 C33 176.5(4) . . . . ?
C30 C29 C34 C35 -171.6(4) . . . . ?
C28 C29 C34 C35 1.0(6) . . . . ?
C32 C33 C34 C29 -1.2(8) . . . . ?
C32 C33 C34 C35 174.2(5) . . . . ?
C29 C34 C35 C40 -172.5(4) . . . . ?
C33 C34 C35 C40 12.1(7) . . . . ?
C29 C34 C35 C36 10.2(6) . . . . ?
C33 C34 C35 C36 -165.3(4) . . . . ?
C40 C35 C36 C37 -3.8(6) . . . . ?
C34 C35 C36 C37 173.6(4) . . . . ?
C40 C35 C36 C27 177.4(4) . . . . ?
C34 C35 C36 C27 -5.1(6) . . . . ?
C26 C27 C36 C37 -7.6(6) . . . . ?
C28 C27 C36 C37 170.2(4) . . . . ?
C26 C27 C36 C35 171.2(4) . . . . ?
C28 C27 C36 C35 -11.0(6) . . . . ?
C35 C36 C37 C38 1.0(7) . . . . ?
C27 C36 C37 C38 179.7(4) . . . . ?
C35 C36 C37 C41 177.4(4) . . . . ?
C27 C36 C37 C41 -3.9(6) . . . . ?
C36 C37 C38 C39 1.6(7) . . . . ?
C41 C37 C38 C39 -174.6(5) . . . . ?
C37 C38 C39 C40 -1.1(8) . . . . ?
C37 C38 C39 C47 178.5(5) . . . . ?
C38 C39 C40 C35 -2.0(8) . . . . ?
C47 C39 C40 C35 178.3(5) . . . . ?
C36 C35 C40 C39 4.5(7) . . . . ?
C34 C35 C40 C39 -172.9(5) . . . . ?
C38 C37 C41 C42 -178.4(4) . . . . ?
C36 C37 C41 C42 5.4(6) . . . . ?
C38 C37 C41 C46 2.3(7) . . . . ?
C36 C37 C41 C46 -173.9(4) . . . . ?
C46 C41 C42 C43 8.1(6) . . . . ?
C37 C41 C42 C43 -171.1(4) . . . . ?
C46 C41 C42 C26 -176.3(4) . . . . ?
C37 C41 C42 C26 4.5(6) . . . . ?
C27 C26 C42 C41 -15.7(6) . . . . ?
C25 C26 C42 C41 167.2(4) . . . . ?
C27 C26 C42 C43 159.7(4) . . . . ?
C25 C26 C42 C43 -17.5(7) . . . . ?
S4 N8 C43 C44 -2.5(5) . . . . ?
S4 N8 C43 C42 -179.8(4) . . . . ?
C41 C42 C43 N8 169.6(5) . . . . ?
C26 C42 C43 N8 -5.9(7) . . . . ?
C41 C42 C43 C44 -7.5(7) . . . . ?
C26 C42 C43 C44 177.0(4) . . . . ?
S4 N7 C44 C45 177.8(5) . . . . ?
S4 N7 C44 C43 -1.1(6) . . . . ?
N8 C43 C44 N7 2.4(7) . . . . ?
C42 C43 C44 N7 179.9(5) . . . . ?
N8 C43 C44 C45 -176.6(5) . . . . ?
C42 C43 C44 C45 0.9(8) . . . . ?
N7 C44 C45 C46 -173.7(6) . . . . ?
C43 C44 C45 C46 5.2(9) . . . . ?
C44 C45 C46 C41 -4.6(9) . . . . ?
C42 C41 C46 C45 -2.3(8) . . . . ?
C37 C41 C46 C45 177.0(5) . . . . ?
C38 C39 C47 C50 -0.9(9) . . . . ?
C40 C39 C47 C50 178.7(6) . . . . ?
C38 C39 C47 C48 117.9(7) . . . . ?
C40 C39 C47 C48 -62.5(7) . . . . ?
C38 C39 C47 C49 -121.7(6) . . . . ?
C40 C39 C47 C49 58.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.70
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_HuYunBin02
_database_code_depnum_ccdc_archive 'CCDC 2024495'
loop_
_audit_author_name
_audit_author_address
'Juan Hong'
;Central South University
China
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C101 H70 Cl2 N16 S8'
_chemical_formula_weight         1835.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.056(3)
_cell_length_b                   16.373(3)
_cell_length_c                   19.923(4)
_cell_angle_alpha                94.827(14)
_cell_angle_beta                 107.933(12)
_cell_angle_gamma                94.992(13)
_cell_volume                     4622.9(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2154
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      18.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    0.308
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9923
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63549
_diffrn_reflns_av_unetI/netI     0.2696
_diffrn_reflns_av_R_equivalents  0.1718
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.432
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16275
_reflns_number_gt                5012
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16275
_refine_ls_number_parameters     1171
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.2487
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.2147
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_restrained_S_all      0.852
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.42085(13) 0.48744(12) 0.23457(9) 0.0519(5) Uani 1 1 d . . . . .
S2 S 0.2730(2) 0.11988(14) 0.64980(14) 0.1155(11) Uani 1 1 d . . . . .
S3 S 0.18183(15) 0.49260(14) 0.11429(12) 0.0786(7) Uani 1 1 d . . . . .
S4 S 0.47318(17) -0.01778(14) 0.65649(11) 0.0814(7) Uani 1 1 d . . . . .
S5 S 0.91075(13) 0.66605(12) 0.46566(10) 0.0578(6) Uani 1 1 d . . . . .
S6 S 0.98272(18) 0.36751(15) -0.04002(11) 0.0872(8) Uani 1 1 d . . . . .
S7 S 1.19350(17) 0.82468(16) 0.46661(12) 0.0846(7) Uani 1 1 d . . . . .
S8 S 0.48205(16) 0.34299(15) -0.11139(12) 0.0884(8) Uani 1 1 d . . . . .
N1 N 0.4395(4) 0.5838(3) 0.2673(3) 0.0500(16) Uani 1 1 d . . . . .
N2 N 0.3991(3) 0.4437(3) 0.2986(3) 0.0455(15) Uani 1 1 d . . . . .
N3 N 0.2711(5) 0.1828(4) 0.7144(3) 0.081(2) Uani 1 1 d . . . . .
N4 N 0.2940(5) 0.1819(4) 0.5956(3) 0.080(2) Uani 1 1 d . . . . .
N5 N 0.1528(4) 0.5057(4) 0.1866(3) 0.0673(18) Uani 1 1 d . . . . .
N6 N 0.2071(4) 0.4001(4) 0.1143(3) 0.0624(18) Uani 1 1 d . . . . .
N7 N 0.5396(4) 0.0534(4) 0.6370(3) 0.0697(18) Uani 1 1 d . . . . .
N8 N 0.3787(4) -0.0270(4) 0.5889(3) 0.0689(19) Uani 1 1 d . . . . .
N9 N 0.8895(4) 0.5925(4) 0.5111(3) 0.0536(16) Uani 1 1 d . . . . .
N10 N 0.9147(4) 0.6120(4) 0.3947(3) 0.0500(15) Uani 1 1 d . . . . .
N11 N 0.9843(5) 0.2700(4) -0.0333(3) 0.078(2) Uani 1 1 d . . . . .
N12 N 0.9575(4) 0.3993(4) 0.0301(3) 0.0655(19) Uani 1 1 d . . . . .
N13 N 1.2247(4) 0.7551(4) 0.4197(3) 0.075(2) Uani 1 1 d . . . . .
N14 N 1.0883(4) 0.8341(4) 0.4161(4) 0.0721(19) Uani 1 1 d . . . . .
N15 N 0.5058(4) 0.3328(4) -0.0281(3) 0.083(2) Uani 1 1 d . . . . .
N16 N 0.5498(4) 0.4266(4) -0.1084(3) 0.0688(18) Uani 1 1 d . . . . .
C1 C 0.4285(4) 0.5848(4) 0.3316(4) 0.0401(17) Uani 1 1 d . . . . .
C2 C 0.4358(5) 0.6560(4) 0.3784(4) 0.0470(19) Uani 1 1 d . . . . .
H2 H 0.4495 0.7082 0.3663 0.056 Uiso 1 1 calc R U . . .
C3 C 0.4225(4) 0.6467(4) 0.4410(4) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.4278 0.6938 0.4722 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4004(4) 0.5675(4) 0.4628(3) 0.0385(17) Uani 1 1 d . . . . .
C5 C 0.3875(4) 0.5658(4) 0.5316(3) 0.0375(17) Uani 1 1 d . . . . .
C6 C 0.3989(4) 0.6366(4) 0.5795(4) 0.0427(18) Uani 1 1 d . . . . .
H6 H 0.4156 0.6872 0.5659 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3870(4) 0.6365(4) 0.6454(3) 0.0411(17) Uani 1 1 d . . . . .
C8 C 0.3616(4) 0.5599(5) 0.6641(4) 0.0489(19) Uani 1 1 d . . . . .
H8 H 0.3518 0.5581 0.7078 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3500(4) 0.4854(4) 0.6207(3) 0.0344(16) Uani 1 1 d . . . . .
C10 C 0.3631(4) 0.4881(4) 0.5529(3) 0.0331(16) Uani 1 1 d . . . . .
C11 C 0.3279(4) 0.4064(4) 0.6443(4) 0.0408(18) Uani 1 1 d . . . . .
C12 C 0.3169(4) 0.4030(4) 0.7126(3) 0.0473(19) Uani 1 1 d . . . . .
H12 H 0.3267 0.4524 0.7419 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2937(4) 0.3346(5) 0.7371(4) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.2816 0.3367 0.7803 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2876(5) 0.2583(5) 0.6963(4) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.2996(5) 0.2591(5) 0.6275(4) 0.055(2) Uani 1 1 d . . . . .
C16 C 0.3182(4) 0.3352(4) 0.5988(4) 0.0382(17) Uani 1 1 d . . . . .
C17 C 0.3234(4) 0.3354(4) 0.5271(3) 0.0310(16) Uani 1 1 d . . . . .
C18 C 0.3509(4) 0.4147(4) 0.5060(3) 0.0362(16) Uani 1 1 d . . . . .
C19 C 0.3654(4) 0.4162(4) 0.4395(3) 0.0298(15) Uani 1 1 d . . . . .
C20 C 0.3904(4) 0.4950(4) 0.4189(3) 0.0296(15) Uani 1 1 d . . . . .
C21 C 0.4067(4) 0.5044(4) 0.3511(4) 0.0385(17) Uani 1 1 d . . . . .
C22 C 0.3496(4) 0.3433(4) 0.3953(3) 0.0367(17) Uani 1 1 d . . . . .
H22 H 0.3636 0.3434 0.3529 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3129(4) 0.2682(4) 0.4123(3) 0.0374(17) Uani 1 1 d . . . . .
C24 C 0.3023(4) 0.2670(4) 0.4778(3) 0.0342(16) Uani 1 1 d . . . . .
H24 H 0.2798 0.2174 0.4896 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1934(4) 0.3726(4) 0.1730(4) 0.0446(18) Uani 1 1 d . . . . .
C26 C 0.1612(5) 0.4332(4) 0.2134(4) 0.0475(19) Uani 1 1 d . . . . .
C27 C 0.1441(4) 0.4151(4) 0.2765(4) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.1223 0.4536 0.3027 0.062 Uiso 1 1 calc R U . . .
C28 C 0.1606(4) 0.3394(4) 0.2981(4) 0.0484(19) Uani 1 1 d . . . . .
H0K H 0.1468 0.3255 0.3385 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1982(4) 0.2812(4) 0.2607(3) 0.0389(17) Uani 1 1 d . . . . .
C30 C 0.2124(4) 0.2972(4) 0.1982(3) 0.0432(18) Uani 1 1 d . . . . .
H30 H 0.2345 0.2580 0.1728 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2238(4) 0.1998(4) 0.2870(3) 0.0387(17) Uani 1 1 d . . . . .
C32 C 0.1916(4) 0.1293(4) 0.2377(3) 0.0473(19) Uani 1 1 d . . . . .
H32 H 0.1553 0.1355 0.1917 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2106(5) 0.0513(4) 0.2535(4) 0.0452(18) Uani 1 1 d . . . . .
C34 C 0.2668(4) 0.0460(4) 0.3224(4) 0.0463(18) Uani 1 1 d . . . . .
H34 H 0.2823 -0.0056 0.3352 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3009(4) 0.1147(4) 0.3732(4) 0.0404(17) Uani 1 1 d . . . . .
C36 C 0.2806(4) 0.1932(4) 0.3573(3) 0.0342(16) Uani 1 1 d . . . . .
C37 C 0.3644(5) 0.1011(4) 0.4447(3) 0.0424(18) Uani 1 1 d . . . . .
C38 C 0.4575(5) 0.1442(4) 0.4722(4) 0.0498(19) Uani 1 1 d . . . . .
H38 H 0.4770 0.1821 0.4458 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5175(5) 0.1315(4) 0.5353(4) 0.054(2) Uani 1 1 d . . . . .
H39 H 0.5769 0.1615 0.5530 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4893(5) 0.0730(4) 0.5734(4) 0.051(2) Uani 1 1 d . . . . .
C41 C 0.3971(5) 0.0278(4) 0.5455(4) 0.0507(19) Uani 1 1 d . . . . .
C42 C 0.3352(5) 0.0423(4) 0.4811(4) 0.054(2) Uani 1 1 d . . . . .
H42 H 0.2754 0.0131 0.4632 0.064 Uiso 1 1 calc R U . . .
C43 C 0.4017(5) 0.7155(4) 0.6931(4) 0.0459(18) Uani 1 1 d . . . . .
C44 C 0.5051(5) 0.7529(5) 0.7151(4) 0.081(3) Uani 1 1 d . . . . .
H0OA H 0.5445 0.7147 0.7398 0.122 Uiso 1 1 calc R U . . .
H0OB H 0.5140 0.8035 0.7456 0.122 Uiso 1 1 calc R U . . .
H0OC H 0.5214 0.7637 0.6734 0.122 Uiso 1 1 calc R U . . .
C45 C 0.3757(7) 0.7047(5) 0.7594(4) 0.107(3) Uani 1 1 d . . . . .
H45A H 0.3127 0.6774 0.7465 0.161 Uiso 1 1 calc R U . . .
H45B H 0.3795 0.7578 0.7852 0.161 Uiso 1 1 calc R U . . .
H45C H 0.4184 0.6719 0.7886 0.161 Uiso 1 1 calc R U . . .
C46 C 0.3409(5) 0.7791(4) 0.6565(4) 0.076(2) Uani 1 1 d . . . . .
H46A H 0.3611 0.7953 0.6178 0.113 Uiso 1 1 calc R U . . .
H46B H 0.3471 0.8266 0.6900 0.113 Uiso 1 1 calc R U . . .
H46C H 0.2763 0.7552 0.6386 0.113 Uiso 1 1 calc R U . . .
C47 C 0.1820(6) -0.0245(4) 0.1984(4) 0.058(2) Uani 1 1 d . . . . .
C48 C 0.0935(7) -0.0137(5) 0.1390(5) 0.153(5) Uani 1 1 d . . . . .
H48A H 0.0781 -0.0605 0.1033 0.229 Uiso 1 1 calc R U . . .
H48B H 0.1040 0.0356 0.1183 0.229 Uiso 1 1 calc R U . . .
H48C H 0.0424 -0.0094 0.1579 0.229 Uiso 1 1 calc R U . . .
C49 C 0.2596(7) -0.0371(6) 0.1669(6) 0.137(4) Uani 1 1 d . . . . .
H49A H 0.3128 -0.0524 0.2024 0.205 Uiso 1 1 calc R U . . .
H49B H 0.2777 0.0133 0.1505 0.205 Uiso 1 1 calc R U . . .
H49C H 0.2378 -0.0801 0.1277 0.205 Uiso 1 1 calc R U . . .
C50 C 0.1612(8) -0.1009(5) 0.2291(5) 0.151(5) Uani 1 1 d . . . . .
H0ZA H 0.2168 -0.1114 0.2651 0.227 Uiso 1 1 calc R U . . .
H0ZB H 0.1414 -0.1466 0.1923 0.227 Uiso 1 1 calc R U . . .
H0ZC H 0.1121 -0.0938 0.2497 0.227 Uiso 1 1 calc R U . . .
C51 C 0.8849(4) 0.5215(5) 0.4718(4) 0.0447(19) Uani 1 1 d . . . . .
C52 C 0.8701(4) 0.4429(5) 0.4900(4) 0.053(2) Uani 1 1 d . . . . .
H52 H 0.8553 0.4352 0.5312 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8778(4) 0.3766(5) 0.4460(4) 0.0478(19) Uani 1 1 d . . . . .
H53 H 0.8711 0.3242 0.4599 0.057 Uiso 1 1 calc R U . . .
C54 C 0.8956(4) 0.3838(4) 0.3795(3) 0.0365(17) Uani 1 1 d . . . . .
C55 C 0.9108(4) 0.3122(4) 0.3381(4) 0.0433(18) Uani 1 1 d . . . . .
C56 C 0.9256(4) 0.2373(4) 0.3680(4) 0.0467(19) Uani 1 1 d . . . . .
H56 H 0.9224 0.2339 0.4136 0.056 Uiso 1 1 calc R U . . .
C57 C 0.9446(5) 0.1692(4) 0.3317(4) 0.0493(19) Uani 1 1 d . . . . .
C58 C 0.9487(4) 0.1760(4) 0.2637(4) 0.053(2) Uani 1 1 d . . . . .
H58 H 0.9614 0.1305 0.2385 0.063 Uiso 1 1 calc R U . . .
C59 C 0.9343(4) 0.2496(4) 0.2315(4) 0.0426(18) Uani 1 1 d . . . . .
C60 C 0.9186(4) 0.3197(4) 0.2695(3) 0.0371(17) Uani 1 1 d . . . . .
C61 C 0.9427(4) 0.2550(4) 0.1608(3) 0.0398(17) Uani 1 1 d . . . . .
C62 C 0.9548(5) 0.1832(5) 0.1204(4) 0.063(2) Uani 1 1 d . . . . .
H62 H 0.9552 0.1333 0.1397 0.075 Uiso 1 1 calc R U . . .
C63 C 0.9656(6) 0.1837(5) 0.0562(4) 0.076(3) Uani 1 1 d . . . . .
H0AA H 0.9719 0.1353 0.0309 0.091 Uiso 1 1 calc R U . . .
C64 C 0.9671(6) 0.2594(6) 0.0281(4) 0.067(2) Uani 1 1 d . . . . .
C65 C 0.9518(5) 0.3319(5) 0.0649(4) 0.056(2) Uani 1 1 d . . . . .
C66 C 0.9344(4) 0.3298(4) 0.1329(3) 0.0448(18) Uani 1 1 d . . . . .
C67 C 0.9147(4) 0.4023(4) 0.1720(3) 0.0411(18) Uani 1 1 d . . . . .
C68 C 0.9110(4) 0.3963(4) 0.2416(4) 0.0370(17) Uani 1 1 d . . . . .
C69 C 0.9019(4) 0.4682(4) 0.2827(3) 0.0387(17) Uani 1 1 d . . . . .
C70 C 0.8985(4) 0.4613(4) 0.3544(3) 0.0395(17) Uani 1 1 d . . . . .
C71 C 0.8985(4) 0.5317(5) 0.4043(4) 0.0450(19) Uani 1 1 d . . . . .
C72 C 0.8872(4) 0.5404(4) 0.2527(3) 0.0449(18) Uani 1 1 d . . . . .
H72 H 0.8812 0.5875 0.2797 0.054 Uiso 1 1 calc R U . . .
C73 C 0.8813(4) 0.5430(4) 0.1819(4) 0.0381(17) Uani 1 1 d . . . . .
C74 C 0.8976(4) 0.4760(4) 0.1434(3) 0.0417(18) Uani 1 1 d . . . . .
H74 H 0.8973 0.4799 0.0970 0.050 Uiso 1 1 calc R U . . .
C75 C 1.1517(5) 0.7348(5) 0.3600(4) 0.053(2) Uani 1 1 d . . . . .
C76 C 1.1450(5) 0.6753(5) 0.3022(4) 0.062(2) Uani 1 1 d . . . . .
H76 H 1.1945 0.6446 0.3033 0.075 Uiso 1 1 calc R U . . .
C77 C 1.0661(5) 0.6638(4) 0.2458(4) 0.059(2) Uani 1 1 d . . . . .
H77 H 1.0621 0.6250 0.2077 0.071 Uiso 1 1 calc R U . . .
C78 C 0.9887(5) 0.7092(4) 0.2426(4) 0.0471(19) Uani 1 1 d . . . . .
C79 C 0.9931(5) 0.7664(4) 0.2978(4) 0.052(2) Uani 1 1 d . . . . .
H0G H 0.9425 0.7959 0.2957 0.062 Uiso 1 1 calc R U . . .
C80 C 1.0744(5) 0.7809(5) 0.3578(4) 0.052(2) Uani 1 1 d . . . . .
C81 C 0.8519(5) 0.6195(4) 0.1481(4) 0.0438(18) Uani 1 1 d . . . . .
C82 C 0.9026(4) 0.6974(4) 0.1766(3) 0.0432(18) Uani 1 1 d . . . . .
C83 C 0.8746(5) 0.7671(4) 0.1470(4) 0.055(2) Uani 1 1 d . . . . .
H83 H 0.9088 0.8181 0.1671 0.066 Uiso 1 1 calc R U . . .
C84 C 0.7961(5) 0.7627(4) 0.0876(4) 0.0504(19) Uani 1 1 d . . . . .
C85 C 0.7453(5) 0.6879(5) 0.0617(4) 0.051(2) Uani 1 1 d . . . . .
H85 H 0.6909 0.6853 0.0231 0.062 Uiso 1 1 calc R U . . .
C86 C 0.7699(5) 0.6146(4) 0.0896(3) 0.0437(18) Uani 1 1 d . . . . .
C87 C 0.6751(5) 0.4840(5) 0.1042(4) 0.059(2) Uani 1 1 d . . . . .
H87 H 0.7022 0.4966 0.1531 0.070 Uiso 1 1 calc R U . . .
C88 C 0.6095(6) 0.4161(5) 0.0790(4) 0.073(2) Uani 1 1 d . . . . .
H0F H 0.5924 0.3829 0.1096 0.087 Uiso 1 1 calc R U . . .
C89 C 0.5698(5) 0.3989(5) 0.0058(4) 0.055(2) Uani 1 1 d . . . . .
C90 C 0.5970(5) 0.4522(5) -0.0385(4) 0.051(2) Uani 1 1 d . . . . .
C91 C 0.6629(5) 0.5208(4) -0.0124(4) 0.054(2) Uani 1 1 d . . . . .
H91 H 0.6786 0.5552 -0.0429 0.065 Uiso 1 1 calc R U . . .
C92 C 0.7040(4) 0.5368(4) 0.0589(3) 0.0388(17) Uani 1 1 d . . . . .
C93 C 0.9656(6) 0.0915(4) 0.3657(4) 0.064(2) Uani 1 1 d . . . . .
C94 C 0.9474(12) 0.0155(6) 0.3114(6) 0.219(8) Uani 1 1 d . . . . .
H0LA H 0.9727 -0.0301 0.3350 0.328 Uiso 1 1 calc R U . . .
H0LB H 0.9770 0.0268 0.2763 0.328 Uiso 1 1 calc R U . . .
H0LC H 0.8809 0.0019 0.2887 0.328 Uiso 1 1 calc R U . . .
C95 C 1.0641(8) 0.1035(7) 0.4127(8) 0.245(9) Uani 1 1 d . . . . .
H95A H 1.0831 0.1613 0.4284 0.368 Uiso 1 1 calc R U . . .
H95B H 1.1038 0.0832 0.3871 0.368 Uiso 1 1 calc R U . . .
H95C H 1.0695 0.0739 0.4531 0.368 Uiso 1 1 calc R U . . .
C96 C 0.9047(8) 0.0707(5) 0.4106(5) 0.139(5) Uani 1 1 d . . . . .
H96A H 0.9094 0.0149 0.4213 0.208 Uiso 1 1 calc R U . . .
H96B H 0.8405 0.0765 0.3851 0.208 Uiso 1 1 calc R U . . .
H96C H 0.9252 0.1075 0.4540 0.208 Uiso 1 1 calc R U . . .
C97 C 0.7646(6) 0.8398(5) 0.0536(5) 0.077(3) Uani 1 1 d . . . . .
C10A C 0.8299(14) 0.9202(13) 0.0881(11) 0.100(4) Uani 0.469(3) 1 d D . P A 1
H10A H 0.8321 0.9309 0.1368 0.150 Uiso 0.469(3) 1 calc R U P A 1
H10B H 0.8061 0.9652 0.0629 0.150 Uiso 0.469(3) 1 calc R U P A 1
H10C H 0.8919 0.9145 0.0861 0.150 Uiso 0.469(3) 1 calc R U P A 1
C99A C 0.7576(17) 0.8238(13) -0.0250(10) 0.100(4) Uani 0.469(3) 1 d D . P A 1
H99A H 0.8152 0.8060 -0.0286 0.150 Uiso 0.469(3) 1 calc R U P A 1
H99B H 0.7469 0.8738 -0.0467 0.150 Uiso 0.469(3) 1 calc R U P A 1
H99C H 0.7064 0.7818 -0.0488 0.150 Uiso 0.469(3) 1 calc R U P A 1
C98A C 0.6672(14) 0.8472(11) 0.0613(11) 0.100(4) Uani 0.469(3) 1 d D . P A 1
H98A H 0.6237 0.8013 0.0335 0.150 Uiso 0.469(3) 1 calc R U P A 1
H98B H 0.6458 0.8978 0.0450 0.150 Uiso 0.469(3) 1 calc R U P A 1
H98C H 0.6711 0.8472 0.1103 0.150 Uiso 0.469(3) 1 calc R U P A 1
C10B C 0.707(3) 0.890(2) 0.0961(16) 0.100(4) Uani 0.294(3) 1 d D . P A 2
H10D H 0.6554 0.8539 0.1002 0.150 Uiso 0.294(3) 1 calc R U P A 2
H10E H 0.7477 0.9119 0.1426 0.150 Uiso 0.294(3) 1 calc R U P A 2
H10F H 0.6823 0.9350 0.0706 0.150 Uiso 0.294(3) 1 calc R U P A 2
C98B C 0.686(3) 0.8199(19) -0.0232(15) 0.100(4) Uani 0.294(3) 1 d D . P A 2
H98D H 0.6345 0.7828 -0.0200 0.150 Uiso 0.294(3) 1 calc R U P A 2
H98E H 0.6629 0.8702 -0.0389 0.150 Uiso 0.294(3) 1 calc R U P A 2
H98F H 0.7125 0.7947 -0.0565 0.150 Uiso 0.294(3) 1 calc R U P A 2
C99B C 0.840(2) 0.894(2) 0.048(2) 0.100(4) Uani 0.294(3) 1 d D . P A 2
H99D H 0.8152 0.9414 0.0265 0.150 Uiso 0.294(3) 1 calc R U P A 2
H99E H 0.8830 0.9123 0.0948 0.150 Uiso 0.294(3) 1 calc R U P A 2
H99F H 0.8713 0.8666 0.0197 0.150 Uiso 0.294(3) 1 calc R U P A 2
C10C C 0.662(2) 0.854(2) 0.020(2) 0.100(4) Uani 0.237(3) 1 d D . P A 3
H10G H 0.6599 0.9065 0.0023 0.150 Uiso 0.237(3) 1 calc R U P A 3
H10H H 0.6320 0.8111 -0.0182 0.150 Uiso 0.237(3) 1 calc R U P A 3
H10I H 0.6308 0.8526 0.0553 0.150 Uiso 0.237(3) 1 calc R U P A 3
C98C C 0.801(3) 0.921(3) 0.1180(19) 0.100(4) Uani 0.237(3) 1 d D . P A 3
H98G H 0.8662 0.9197 0.1441 0.150 Uiso 0.237(3) 1 calc R U P A 3
H98H H 0.7936 0.9713 0.0968 0.150 Uiso 0.237(3) 1 calc R U P A 3
H98I H 0.7644 0.9172 0.1496 0.150 Uiso 0.237(3) 1 calc R U P A 3
C99C C 0.819(4) 0.867(2) 0.003(2) 0.111(18) Uani 0.237(3) 1 d D . P A 3
H99G H 0.8838 0.8584 0.0228 0.166 Uiso 0.237(3) 1 calc R U P A 3
H99H H 0.7923 0.8340 -0.0424 0.166 Uiso 0.237(3) 1 calc R U P A 3
H99I H 0.8144 0.9239 -0.0026 0.166 Uiso 0.237(3) 1 calc R U P A 3
Cl1 Cl 0.2765(3) 0.7244(3) 0.0908(4) 0.268(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4189(7) 0.7979(4) 0.2173(3) 0.406(5) Uani 1 1 d . . . . .
C101 C 0.3183(15) 0.7201(10) 0.1805(9) 0.268(10) Uani 1 1 d . . . . .
H11G H 0.3366 0.6658 0.1899 0.321 Uiso 1 1 calc R U . . .
H11H H 0.2699 0.7305 0.2019 0.321 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N2 1.617(5) . ?
S1 N1 1.621(5) . ?
S2 N3 1.589(6) . ?
S2 N4 1.623(6) . ?
S3 N6 1.593(6) . ?
S3 N5 1.633(6) . ?
S4 N8 1.616(6) . ?
S4 N7 1.619(6) . ?
S5 N10 1.623(5) . ?
S5 N9 1.633(6) . ?
S6 N12 1.615(5) . ?
S6 N11 1.616(6) . ?
S7 N13 1.605(7) . ?
S7 N14 1.623(7) . ?
S8 N15 1.613(6) . ?
S8 N16 1.620(6) . ?
N1 C1 1.340(7) . ?
N2 C21 1.350(7) . ?
N3 C14 1.340(8) . ?
N4 C15 1.350(8) . ?
N5 C26 1.341(7) . ?
N6 C25 1.354(7) . ?
N7 C40 1.342(7) . ?
N8 C41 1.365(7) . ?
N9 C51 1.329(8) . ?
N10 C71 1.356(7) . ?
N11 C64 1.348(8) . ?
N12 C65 1.362(8) . ?
N13 C75 1.342(8) . ?
N14 C80 1.341(8) . ?
N15 C89 1.361(8) . ?
N16 C90 1.364(8) . ?
C1 C2 1.404(8) . ?
C1 C21 1.443(8) . ?
C2 C3 1.343(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.444(8) . ?
C3 H3 0.9300 . ?
C4 C20 1.383(8) . ?
C4 C5 1.446(8) . ?
C5 C6 1.401(8) . ?
C5 C10 1.428(8) . ?
C6 C7 1.379(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(8) . ?
C7 C43 1.497(8) . ?
C8 C9 1.398(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.428(8) . ?
C9 C11 1.459(8) . ?
C10 C18 1.420(8) . ?
C11 C16 1.384(8) . ?
C11 C12 1.427(8) . ?
C12 C13 1.320(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.412(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.438(9) . ?
C15 C16 1.454(9) . ?
C16 C17 1.454(8) . ?
C17 C24 1.371(7) . ?
C17 C18 1.463(8) . ?
C18 C19 1.410(8) . ?
C19 C22 1.380(8) . ?
C19 C20 1.439(7) . ?
C20 C21 1.463(8) . ?
C22 C23 1.414(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(7) . ?
C23 C36 1.513(8) . ?
C24 H24 0.9300 . ?
C25 C30 1.391(8) . ?
C25 C26 1.434(9) . ?
C26 C27 1.410(8) . ?
C27 C28 1.364(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.421(8) . ?
C28 H0K 0.9300 . ?
C29 C30 1.369(8) . ?
C29 C31 1.511(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(8) . ?
C31 C36 1.417(8) . ?
C32 C33 1.375(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(8) . ?
C33 C47 1.522(9) . ?
C34 C35 1.394(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(8) . ?
C35 C37 1.498(8) . ?
C37 C42 1.375(8) . ?
C37 C38 1.432(8) . ?
C38 C39 1.349(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.436(9) . ?
C41 C42 1.386(8) . ?
C42 H42 0.9300 . ?
C43 C45 1.507(8) . ?
C43 C46 1.528(8) . ?
C43 C44 1.536(9) . ?
C44 H0OA 0.9600 . ?
C44 H0OB 0.9600 . ?
C44 H0OC 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C50 1.488(9) . ?
C47 C49 1.508(10) . ?
C47 C48 1.521(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H0ZA 0.9600 . ?
C50 H0ZB 0.9600 . ?
C50 H0ZC 0.9600 . ?
C51 C52 1.384(9) . ?
C51 C71 1.442(8) . ?
C52 C53 1.372(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.442(8) . ?
C53 H53 0.9300 . ?
C54 C70 1.404(8) . ?
C54 C55 1.452(8) . ?
C55 C56 1.413(8) . ?
C55 C60 1.422(8) . ?
C56 C57 1.377(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.388(8) . ?
C57 C93 1.504(9) . ?
C58 C59 1.415(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.398(8) . ?
C59 C61 1.462(8) . ?
C60 C68 1.413(8) . ?
C61 C66 1.388(8) . ?
C61 C62 1.425(8) . ?
C62 C63 1.339(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.404(9) . ?
C63 H0AA 0.9300 . ?
C64 C65 1.416(10) . ?
C65 C66 1.459(9) . ?
C66 C67 1.466(8) . ?
C67 C74 1.388(8) . ?
C67 C68 1.416(8) . ?
C68 C69 1.418(8) . ?
C69 C72 1.374(8) . ?
C69 C70 1.459(8) . ?
C70 C71 1.458(9) . ?
C72 C73 1.389(8) . ?
C72 H72 0.9300 . ?
C73 C74 1.370(8) . ?
C73 C81 1.508(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.416(9) . ?
C75 C80 1.433(9) . ?
C76 C77 1.347(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.425(9) . ?
C77 H77 0.9300 . ?
C78 C79 1.364(8) . ?
C78 C82 1.519(9) . ?
C79 C80 1.409(9) . ?
C79 H0G 0.9300 . ?
C81 C82 1.404(8) . ?
C81 C86 1.405(8) . ?
C82 C83 1.368(8) . ?
C83 C84 1.383(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.357(8) . ?
C84 C97 1.525(9) . ?
C85 C86 1.396(8) . ?
C85 H85 0.9300 . ?
C86 C92 1.502(8) . ?
C87 C88 1.368(9) . ?
C87 C92 1.434(8) . ?
C87 H87 0.9300 . ?
C88 C89 1.388(9) . ?
C88 H0F 0.9300 . ?
C89 C90 1.415(9) . ?
C90 C91 1.380(8) . ?
C91 C92 1.355(8) . ?
C91 H91 0.9300 . ?
C93 C95 1.476(11) . ?
C93 C96 1.502(9) . ?
C93 C94 1.525(11) . ?
C94 H0LA 0.9600 . ?
C94 H0LB 0.9600 . ?
C94 H0LC 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C99B 1.41(3) . ?
C97 C10C 1.52(3) . ?
C97 C98A 1.535(19) . ?
C97 C99A 1.536(19) . ?
C97 C10A 1.54(2) . ?
C97 C99C 1.55(3) . ?
C97 C98B 1.61(3) . ?
C97 C10B 1.62(3) . ?
C97 C98C 1.69(4) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C99A H99A 0.9600 . ?
C99A H99B 0.9600 . ?
C99A H99C 0.9600 . ?
C98A H98A 0.9600 . ?
C98A H98B 0.9600 . ?
C98A H98C 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C98B H98D 0.9600 . ?
C98B H98E 0.9600 . ?
C98B H98F 0.9600 . ?
C99B H99D 0.9600 . ?
C99B H99E 0.9600 . ?
C99B H99F 0.9600 . ?
C10C H10G 0.9600 . ?
C10C H10H 0.9600 . ?
C10C H10I 0.9600 . ?
C98C H98G 0.9600 . ?
C98C H98H 0.9600 . ?
C98C H98I 0.9600 . ?
C99C H99G 0.9600 . ?
C99C H99H 0.9600 . ?
C99C H99I 0.9600 . ?
Cl1 C101 1.711(14) . ?
Cl2 C101 1.811(19) . ?
C101 H11G 0.9700 . ?
C101 H11H 0.9700 . ?

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
N2 S1 N1 101.0(3) . . ?
N3 S2 N4 101.8(3) . . ?
N6 S3 N5 102.0(3) . . ?
N8 S4 N7 102.0(3) . . ?
N10 S5 N9 100.5(3) . . ?
N12 S6 N11 101.5(3) . . ?
N13 S7 N14 101.9(3) . . ?
N15 S8 N16 101.3(3) . . ?
C1 N1 S1 105.8(4) . . ?
C21 N2 S1 107.0(4) . . ?
C14 N3 S2 105.8(5) . . ?
C15 N4 S2 106.1(5) . . ?
C26 N5 S3 104.8(5) . . ?
C25 N6 S3 106.3(5) . . ?
C40 N7 S4 105.8(5) . . ?
C41 N8 S4 105.2(5) . . ?
C51 N9 S5 106.7(5) . . ?
C71 N10 S5 106.2(5) . . ?
C64 N11 S6 105.0(5) . . ?
C65 N12 S6 106.1(5) . . ?
C75 N13 S7 106.1(5) . . ?
C80 N14 S7 104.9(5) . . ?
C89 N15 S8 104.7(5) . . ?
C90 N16 S8 107.0(5) . . ?
N1 C1 C2 125.3(6) . . ?
N1 C1 C21 114.5(6) . . ?
C2 C1 C21 120.2(6) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 123.7(7) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C20 C4 C3 121.3(6) . . ?
C20 C4 C5 120.4(6) . . ?
C3 C4 C5 118.3(6) . . ?
C6 C5 C10 117.8(6) . . ?
C6 C5 C4 123.4(6) . . ?
C10 C5 C4 118.7(6) . . ?
C7 C6 C5 124.5(6) . . ?
C7 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C6 C7 C8 116.4(6) . . ?
C6 C7 C43 120.4(6) . . ?
C8 C7 C43 123.2(6) . . ?
C7 C8 C9 123.7(6) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 C11 121.4(6) . . ?
C10 C9 C11 120.2(6) . . ?
C18 C10 C5 119.7(6) . . ?
C18 C10 C9 120.9(6) . . ?
C5 C10 C9 119.4(6) . . ?
C16 C11 C12 121.0(6) . . ?
C16 C11 C9 118.3(6) . . ?
C12 C11 C9 120.6(6) . . ?
C13 C12 C11 124.7(7) . . ?
C13 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
C12 C13 C14 118.4(7) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
N3 C14 C13 127.0(7) . . ?
N3 C14 C15 114.6(7) . . ?
C13 C14 C15 118.4(7) . . ?
N4 C15 C14 111.6(7) . . ?
N4 C15 C16 125.8(7) . . ?
C14 C15 C16 122.6(7) . . ?
C11 C16 C17 123.3(6) . . ?
C11 C16 C15 114.7(6) . . ?
C17 C16 C15 122.1(6) . . ?
C24 C17 C16 124.6(6) . . ?
C24 C17 C18 118.1(6) . . ?
C16 C17 C18 117.3(6) . . ?
C19 C18 C10 121.5(6) . . ?
C19 C18 C17 118.9(6) . . ?
C10 C18 C17 119.6(6) . . ?
C22 C19 C18 118.9(6) . . ?
C22 C19 C20 122.8(6) . . ?
C18 C19 C20 118.2(6) . . ?
C4 C20 C19 121.4(6) . . ?
C4 C20 C21 115.5(6) . . ?
C19 C20 C21 123.2(6) . . ?
N2 C21 C1 111.8(6) . . ?
N2 C21 C20 126.9(6) . . ?
C1 C21 C20 121.2(6) . . ?
C19 C22 C23 122.0(6) . . ?
C19 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 118.3(6) . . ?
C24 C23 C36 121.3(6) . . ?
C22 C23 C36 120.3(6) . . ?
C23 C24 C17 123.2(6) . . ?
C23 C24 H24 118.4 . . ?
C17 C24 H24 118.4 . . ?
N6 C25 C30 127.3(7) . . ?
N6 C25 C26 112.7(6) . . ?
C30 C25 C26 119.8(7) . . ?
N5 C26 C27 125.5(7) . . ?
N5 C26 C25 114.2(7) . . ?
C27 C26 C25 120.2(6) . . ?
C28 C27 C26 118.1(7) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C29 121.8(6) . . ?
C27 C28 H0K 119.1 . . ?
C29 C28 H0K 119.1 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 C31 117.1(6) . . ?
C28 C29 C31 122.4(6) . . ?
C29 C30 C25 119.4(6) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
C32 C31 C36 120.0(6) . . ?
C32 C31 C29 116.9(6) . . ?
C36 C31 C29 123.1(6) . . ?
C33 C32 C31 123.5(6) . . ?
C33 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C32 C33 C34 115.7(6) . . ?
C32 C33 C47 123.4(6) . . ?
C34 C33 C47 120.5(6) . . ?
C33 C34 C35 122.7(6) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C36 C35 C34 121.4(6) . . ?
C36 C35 C37 121.2(6) . . ?
C34 C35 C37 117.3(6) . . ?
C35 C36 C31 116.7(6) . . ?
C35 C36 C23 122.4(6) . . ?
C31 C36 C23 120.8(6) . . ?
C42 C37 C38 120.3(6) . . ?
C42 C37 C35 119.3(6) . . ?
C38 C37 C35 120.2(6) . . ?
C39 C38 C37 121.8(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 119.0(7) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
N7 C40 C39 126.7(7) . . ?
N7 C40 C41 113.6(7) . . ?
C39 C40 C41 119.7(6) . . ?
N8 C41 C42 125.7(7) . . ?
N8 C41 C40 113.3(6) . . ?
C42 C41 C40 121.0(6) . . ?
C37 C42 C41 118.2(7) . . ?
C37 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C7 C43 C45 113.0(6) . . ?
C7 C43 C46 111.7(6) . . ?
C45 C43 C46 105.4(6) . . ?
C7 C43 C44 109.9(6) . . ?
C45 C43 C44 108.6(6) . . ?
C46 C43 C44 108.1(6) . . ?
C43 C44 H0OA 109.5 . . ?
C43 C44 H0OB 109.5 . . ?
H0OA C44 H0OB 109.5 . . ?
C43 C44 H0OC 109.5 . . ?
H0OA C44 H0OC 109.5 . . ?
H0OB C44 H0OC 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 C49 108.4(8) . . ?
C50 C47 C48 107.1(8) . . ?
C49 C47 C48 108.7(8) . . ?
C50 C47 C33 112.3(7) . . ?
C49 C47 C33 110.0(7) . . ?
C48 C47 C33 110.3(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H0ZA 109.5 . . ?
C47 C50 H0ZB 109.5 . . ?
H0ZA C50 H0ZB 109.5 . . ?
C47 C50 H0ZC 109.5 . . ?
H0ZA C50 H0ZC 109.5 . . ?
H0ZB C50 H0ZC 109.5 . . ?
N9 C51 C52 126.8(7) . . ?
N9 C51 C71 113.6(7) . . ?
C52 C51 C71 119.6(7) . . ?
C53 C52 C51 118.7(7) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C52 C53 C54 123.6(7) . . ?
C52 C53 H53 118.2 . . ?
C54 C53 H53 118.2 . . ?
C70 C54 C53 119.5(7) . . ?
C70 C54 C55 119.4(6) . . ?
C53 C54 C55 121.1(6) . . ?
C56 C55 C60 120.0(7) . . ?
C56 C55 C54 120.2(6) . . ?
C60 C55 C54 119.6(6) . . ?
C57 C56 C55 122.0(6) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C56 C57 C58 117.8(6) . . ?
C56 C57 C93 121.4(7) . . ?
C58 C57 C93 120.7(7) . . ?
C57 C58 C59 122.3(7) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C60 C59 C58 119.9(6) . . ?
C60 C59 C61 119.5(6) . . ?
C58 C59 C61 120.4(7) . . ?
C59 C60 C68 121.9(6) . . ?
C59 C60 C55 117.9(6) . . ?
C68 C60 C55 120.2(6) . . ?
C66 C61 C62 121.0(6) . . ?
C66 C61 C59 118.9(7) . . ?
C62 C61 C59 120.0(6) . . ?
C63 C62 C61 123.4(7) . . ?
C63 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
C62 C63 C64 118.0(8) . . ?
C62 C63 H0AA 121.0 . . ?
C64 C63 H0AA 121.0 . . ?
N11 C64 C63 124.2(8) . . ?
N11 C64 C65 115.1(8) . . ?
C63 C64 C65 120.7(8) . . ?
N12 C65 C64 112.2(7) . . ?
N12 C65 C66 126.9(7) . . ?
C64 C65 C66 120.9(7) . . ?
C61 C66 C65 115.4(7) . . ?
C61 C66 C67 121.3(6) . . ?
C65 C66 C67 123.2(7) . . ?
C74 C67 C68 118.5(6) . . ?
C74 C67 C66 123.0(6) . . ?
C68 C67 C66 118.5(6) . . ?
C60 C68 C67 119.7(7) . . ?
C60 C68 C69 121.2(6) . . ?
C67 C68 C69 119.0(6) . . ?
C72 C69 C68 120.1(6) . . ?
C72 C69 C70 121.1(7) . . ?
C68 C69 C70 118.5(6) . . ?
C54 C70 C71 115.8(6) . . ?
C54 C70 C69 120.5(6) . . ?
C71 C70 C69 123.7(6) . . ?
N10 C71 C51 113.0(7) . . ?
N10 C71 C70 125.1(6) . . ?
C51 C71 C70 121.9(7) . . ?
C69 C72 C73 120.0(7) . . ?
C69 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.4(6) . . ?
C74 C73 C81 121.2(6) . . ?
C72 C73 C81 118.3(6) . . ?
C73 C74 C67 121.5(6) . . ?
C73 C74 H74 119.3 . . ?
C67 C74 H74 119.3 . . ?
N13 C75 C76 127.3(8) . . ?
N13 C75 C80 113.0(7) . . ?
C76 C75 C80 119.7(7) . . ?
C77 C76 C75 119.2(7) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 122.0(7) . . ?
C76 C77 H77 119.0 . . ?
C78 C77 H77 119.0 . . ?
C79 C78 C77 120.0(7) . . ?
C79 C78 C82 119.4(7) . . ?
C77 C78 C82 120.5(7) . . ?
C78 C79 C80 120.1(7) . . ?
C78 C79 H0G 120.0 . . ?
C80 C79 H0G 120.0 . . ?
N14 C80 C79 126.7(8) . . ?
N14 C80 C75 114.2(7) . . ?
C79 C80 C75 119.1(7) . . ?
C82 C81 C86 118.6(6) . . ?
C82 C81 C73 121.0(6) . . ?
C86 C81 C73 120.3(6) . . ?
C83 C82 C81 121.0(6) . . ?
C83 C82 C78 116.7(6) . . ?
C81 C82 C78 122.3(6) . . ?
C82 C83 C84 120.9(7) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C85 C84 C83 118.0(6) . . ?
C85 C84 C97 120.5(7) . . ?
C83 C84 C97 121.5(7) . . ?
C84 C85 C86 123.8(7) . . ?
C84 C85 H85 118.1 . . ?
C86 C85 H85 118.1 . . ?
C85 C86 C81 117.5(7) . . ?
C85 C86 C92 118.4(6) . . ?
C81 C86 C92 123.9(6) . . ?
C88 C87 C92 123.3(6) . . ?
C88 C87 H87 118.4 . . ?
C92 C87 H87 118.4 . . ?
C87 C88 C89 117.3(7) . . ?
C87 C88 H0F 121.4 . . ?
C89 C88 H0F 121.4 . . ?
N15 C89 C88 124.9(7) . . ?
N15 C89 C90 115.8(7) . . ?
C88 C89 C90 119.2(7) . . ?
N16 C90 C91 126.0(6) . . ?
N16 C90 C89 111.1(7) . . ?
C91 C90 C89 122.9(7) . . ?
C92 C91 C90 118.3(6) . . ?
C92 C91 H91 120.8 . . ?
C90 C91 H91 120.8 . . ?
C91 C92 C87 119.0(6) . . ?
C91 C92 C86 119.7(6) . . ?
C87 C92 C86 120.9(6) . . ?
C95 C93 C96 107.4(9) . . ?
C95 C93 C57 108.3(7) . . ?
C96 C93 C57 112.8(7) . . ?
C95 C93 C94 111.1(10) . . ?
C96 C93 C94 104.3(8) . . ?
C57 C93 C94 112.7(7) . . ?
C93 C94 H0LA 109.5 . . ?
C93 C94 H0LB 109.5 . . ?
H0LA C94 H0LB 109.5 . . ?
C93 C94 H0LC 109.5 . . ?
H0LA C94 H0LC 109.5 . . ?
H0LB C94 H0LC 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C99B C97 C84 113.5(16) . . ?
C10C C97 C84 124.5(16) . . ?
C84 C97 C98A 105.3(9) . . ?
C84 C97 C99A 107.0(10) . . ?
C98A C97 C99A 110.7(9) . . ?
C84 C97 C10A 114.7(10) . . ?
C98A C97 C10A 109.2(11) . . ?
C99A C97 C10A 109.8(10) . . ?
C10C C97 C99C 107.5(19) . . ?
C84 C97 C99C 113.2(17) . . ?
C99B C97 C98B 108.9(15) . . ?
C84 C97 C98B 113.5(13) . . ?
C99B C97 C10B 108.5(15) . . ?
C84 C97 C10B 111.7(12) . . ?
C98B C97 C10B 99.7(14) . . ?
C10C C97 C98C 100.3(16) . . ?
C84 C97 C98C 107.6(14) . . ?
C99C C97 C98C 100.2(15) . . ?
C97 C10A H10A 109.5 . . ?
C97 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C97 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C97 C99A H99A 109.5 . . ?
C97 C99A H99B 109.5 . . ?
H99A C99A H99B 109.5 . . ?
C97 C99A H99C 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
C97 C98A H98A 109.5 . . ?
C97 C98A H98B 109.5 . . ?
H98A C98A H98B 109.5 . . ?
C97 C98A H98C 109.5 . . ?
H98A C98A H98C 109.5 . . ?
H98B C98A H98C 109.5 . . ?
C97 C10B H10D 109.5 . . ?
C97 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C97 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C97 C98B H98D 109.5 . . ?
C97 C98B H98E 109.5 . . ?
H98D C98B H98E 109.5 . . ?
C97 C98B H98F 109.5 . . ?
H98D C98B H98F 109.5 . . ?
H98E C98B H98F 109.5 . . ?
C97 C99B H99D 109.5 . . ?
C97 C99B H99E 109.5 . . ?
H99D C99B H99E 109.5 . . ?
C97 C99B H99F 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C97 C10C H10G 109.5 . . ?
C97 C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C97 C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C97 C98C H98G 109.5 . . ?
C97 C98C H98H 109.5 . . ?
H98G C98C H98H 109.5 . . ?
C97 C98C H98I 109.5 . . ?
H98G C98C H98I 109.5 . . ?
H98H C98C H98I 109.5 . . ?
C97 C99C H99G 109.5 . . ?
C97 C99C H99H 109.5 . . ?
H99G C99C H99H 109.5 . . ?
C97 C99C H99I 109.5 . . ?
H99G C99C H99I 109.5 . . ?
H99H C99C H99I 109.5 . . ?
Cl1 C101 Cl2 107.8(10) . . ?
Cl1 C101 H11G 110.1 . . ?
Cl2 C101 H11G 110.1 . . ?
Cl1 C101 H11H 110.1 . . ?
Cl2 C101 H11H 110.1 . . ?
H11G C101 H11H 108.5 . . ?

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
N2 S1 N1 C1 -0.2(5) . . . . ?
N1 S1 N2 C21 -0.8(5) . . . . ?
N4 S2 N3 C14 -0.1(6) . . . . ?
N3 S2 N4 C15 -0.7(6) . . . . ?
N6 S3 N5 C26 -1.1(5) . . . . ?
N5 S3 N6 C25 0.3(5) . . . . ?
N8 S4 N7 C40 -1.1(6) . . . . ?
N7 S4 N8 C41 0.8(5) . . . . ?
N10 S5 N9 C51 0.2(5) . . . . ?
N9 S5 N10 C71 0.3(5) . . . . ?
N12 S6 N11 C64 -1.9(6) . . . . ?
N11 S6 N12 C65 2.0(6) . . . . ?
N14 S7 N13 C75 -0.1(6) . . . . ?
N13 S7 N14 C80 -0.6(5) . . . . ?
N16 S8 N15 C89 0.9(6) . . . . ?
N15 S8 N16 C90 0.1(6) . . . . ?
S1 N1 C1 C2 -178.3(5) . . . . ?
S1 N1 C1 C21 1.1(6) . . . . ?
N1 C1 C2 C3 179.7(6) . . . . ?
C21 C1 C2 C3 0.4(9) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C2 C3 C4 C20 -0.8(10) . . . . ?
C2 C3 C4 C5 -179.8(6) . . . . ?
C20 C4 C5 C6 178.3(6) . . . . ?
C3 C4 C5 C6 -2.6(9) . . . . ?
C20 C4 C5 C10 -0.7(9) . . . . ?
C3 C4 C5 C10 178.3(5) . . . . ?
C10 C5 C6 C7 -0.9(9) . . . . ?
C4 C5 C6 C7 -179.9(6) . . . . ?
C5 C6 C7 C8 -0.3(9) . . . . ?
C5 C6 C7 C43 179.4(6) . . . . ?
C6 C7 C8 C9 1.4(9) . . . . ?
C43 C7 C8 C9 -178.3(6) . . . . ?
C7 C8 C9 C10 -1.2(9) . . . . ?
C7 C8 C9 C11 176.9(6) . . . . ?
C6 C5 C10 C18 -180.0(5) . . . . ?
C4 C5 C10 C18 -0.9(8) . . . . ?
C6 C5 C10 C9 0.9(8) . . . . ?
C4 C5 C10 C9 -179.9(5) . . . . ?
C8 C9 C10 C18 -179.0(5) . . . . ?
C11 C9 C10 C18 2.8(8) . . . . ?
C8 C9 C10 C5 0.0(8) . . . . ?
C11 C9 C10 C5 -178.1(5) . . . . ?
C8 C9 C11 C16 -179.5(6) . . . . ?
C10 C9 C11 C16 -1.4(8) . . . . ?
C8 C9 C11 C12 0.4(9) . . . . ?
C10 C9 C11 C12 178.5(5) . . . . ?
C16 C11 C12 C13 -2.6(10) . . . . ?
C9 C11 C12 C13 177.5(6) . . . . ?
C11 C12 C13 C14 6.2(10) . . . . ?
S2 N3 C14 C13 -179.3(6) . . . . ?
S2 N3 C14 C15 0.9(8) . . . . ?
C12 C13 C14 N3 175.4(7) . . . . ?
C12 C13 C14 C15 -4.8(10) . . . . ?
S2 N4 C15 C14 1.3(8) . . . . ?
S2 N4 C15 C16 179.6(6) . . . . ?
N3 C14 C15 N4 -1.5(9) . . . . ?
C13 C14 C15 N4 178.7(7) . . . . ?
N3 C14 C15 C16 -179.9(6) . . . . ?
C13 C14 C15 C16 0.3(10) . . . . ?
C12 C11 C16 C17 176.3(6) . . . . ?
C9 C11 C16 C17 -3.7(9) . . . . ?
C12 C11 C16 C15 -2.1(9) . . . . ?
C9 C11 C16 C15 177.8(5) . . . . ?
N4 C15 C16 C11 -175.1(7) . . . . ?
C14 C15 C16 C11 3.1(9) . . . . ?
N4 C15 C16 C17 6.5(11) . . . . ?
C14 C15 C16 C17 -175.4(6) . . . . ?
C11 C16 C17 C24 -171.4(6) . . . . ?
C15 C16 C17 C24 7.0(9) . . . . ?
C11 C16 C17 C18 7.2(8) . . . . ?
C15 C16 C17 C18 -174.5(6) . . . . ?
C5 C10 C18 C19 2.1(8) . . . . ?
C9 C10 C18 C19 -178.8(5) . . . . ?
C5 C10 C18 C17 -178.3(5) . . . . ?
C9 C10 C18 C17 0.8(8) . . . . ?
C24 C17 C18 C19 -7.3(8) . . . . ?
C16 C17 C18 C19 174.1(5) . . . . ?
C24 C17 C18 C10 173.1(5) . . . . ?
C16 C17 C18 C10 -5.6(8) . . . . ?
C10 C18 C19 C22 -178.0(5) . . . . ?
C17 C18 C19 C22 2.4(8) . . . . ?
C10 C18 C19 C20 -1.8(8) . . . . ?
C17 C18 C19 C20 178.6(5) . . . . ?
C3 C4 C20 C19 -177.9(5) . . . . ?
C5 C4 C20 C19 1.1(9) . . . . ?
C3 C4 C20 C21 1.9(8) . . . . ?
C5 C4 C20 C21 -179.0(5) . . . . ?
C22 C19 C20 C4 176.2(6) . . . . ?
C18 C19 C20 C4 0.1(8) . . . . ?
C22 C19 C20 C21 -3.6(9) . . . . ?
C18 C19 C20 C21 -179.7(5) . . . . ?
S1 N2 C21 C1 1.5(6) . . . . ?
S1 N2 C21 C20 178.0(5) . . . . ?
N1 C1 C21 N2 -1.8(8) . . . . ?
C2 C1 C21 N2 177.6(5) . . . . ?
N1 C1 C21 C20 -178.5(5) . . . . ?
C2 C1 C21 C20 0.9(9) . . . . ?
C4 C20 C21 N2 -178.2(6) . . . . ?
C19 C20 C21 N2 1.7(9) . . . . ?
C4 C20 C21 C1 -2.0(8) . . . . ?
C19 C20 C21 C1 177.8(5) . . . . ?
C18 C19 C22 C23 4.8(8) . . . . ?
C20 C19 C22 C23 -171.3(5) . . . . ?
C19 C22 C23 C24 -7.0(9) . . . . ?
C19 C22 C23 C36 169.2(5) . . . . ?
C22 C23 C24 C17 1.7(9) . . . . ?
C36 C23 C24 C17 -174.4(5) . . . . ?
C16 C17 C24 C23 -176.2(6) . . . . ?
C18 C17 C24 C23 5.2(9) . . . . ?
S3 N6 C25 C30 -175.3(6) . . . . ?
S3 N6 C25 C26 0.5(7) . . . . ?
S3 N5 C26 C27 179.4(6) . . . . ?
S3 N5 C26 C25 1.5(7) . . . . ?
N6 C25 C26 N5 -1.4(8) . . . . ?
C30 C25 C26 N5 174.8(6) . . . . ?
N6 C25 C26 C27 -179.4(6) . . . . ?
C30 C25 C26 C27 -3.2(10) . . . . ?
N5 C26 C27 C28 -176.7(6) . . . . ?
C25 C26 C27 C28 1.0(10) . . . . ?
C26 C27 C28 C29 3.1(10) . . . . ?
C27 C28 C29 C30 -5.1(10) . . . . ?
C27 C28 C29 C31 175.2(6) . . . . ?
C28 C29 C30 C25 2.7(9) . . . . ?
C31 C29 C30 C25 -177.5(6) . . . . ?
N6 C25 C30 C29 176.9(6) . . . . ?
C26 C25 C30 C29 1.3(9) . . . . ?
C30 C29 C31 C32 -47.7(8) . . . . ?
C28 C29 C31 C32 132.1(6) . . . . ?
C30 C29 C31 C36 130.1(6) . . . . ?
C28 C29 C31 C36 -50.1(9) . . . . ?
C36 C31 C32 C33 1.0(10) . . . . ?
C29 C31 C32 C33 178.9(6) . . . . ?
C31 C32 C33 C34 -1.4(10) . . . . ?
C31 C32 C33 C47 -175.0(6) . . . . ?
C32 C33 C34 C35 1.0(9) . . . . ?
C47 C33 C34 C35 174.9(6) . . . . ?
C33 C34 C35 C36 -0.3(10) . . . . ?
C33 C34 C35 C37 -177.3(6) . . . . ?
C34 C35 C36 C31 -0.1(9) . . . . ?
C37 C35 C36 C31 176.7(5) . . . . ?
C34 C35 C36 C23 177.1(5) . . . . ?
C37 C35 C36 C23 -6.1(9) . . . . ?
C32 C31 C36 C35 -0.2(9) . . . . ?
C29 C31 C36 C35 -177.9(5) . . . . ?
C32 C31 C36 C23 -177.5(5) . . . . ?
C29 C31 C36 C23 4.9(9) . . . . ?
C24 C23 C36 C35 -46.7(9) . . . . ?
C22 C23 C36 C35 137.2(6) . . . . ?
C24 C23 C36 C31 130.4(6) . . . . ?
C22 C23 C36 C31 -45.7(8) . . . . ?
C36 C35 C37 C42 129.5(7) . . . . ?
C34 C35 C37 C42 -53.5(8) . . . . ?
C36 C35 C37 C38 -55.4(9) . . . . ?
C34 C35 C37 C38 121.6(7) . . . . ?
C42 C37 C38 C39 -2.8(10) . . . . ?
C35 C37 C38 C39 -177.9(6) . . . . ?
C37 C38 C39 C40 2.2(10) . . . . ?
S4 N7 C40 C39 179.8(6) . . . . ?
S4 N7 C40 C41 1.0(7) . . . . ?
C38 C39 C40 N7 -179.2(7) . . . . ?
C38 C39 C40 C41 -0.5(10) . . . . ?
S4 N8 C41 C42 -178.9(6) . . . . ?
S4 N8 C41 C40 -0.3(7) . . . . ?
N7 C40 C41 N8 -0.5(9) . . . . ?
C39 C40 C41 N8 -179.3(6) . . . . ?
N7 C40 C41 C42 178.2(6) . . . . ?
C39 C40 C41 C42 -0.7(10) . . . . ?
C38 C37 C42 C41 1.6(10) . . . . ?
C35 C37 C42 C41 176.6(6) . . . . ?
N8 C41 C42 C37 178.6(7) . . . . ?
C40 C41 C42 C37 0.1(10) . . . . ?
C6 C7 C43 C45 173.9(7) . . . . ?
C8 C7 C43 C45 -6.4(10) . . . . ?
C6 C7 C43 C46 55.2(8) . . . . ?
C8 C7 C43 C46 -125.1(7) . . . . ?
C6 C7 C43 C44 -64.7(8) . . . . ?
C8 C7 C43 C44 115.0(7) . . . . ?
C32 C33 C47 C50 -148.4(8) . . . . ?
C34 C33 C47 C50 38.3(10) . . . . ?
C32 C33 C47 C49 90.8(8) . . . . ?
C34 C33 C47 C49 -82.5(8) . . . . ?
C32 C33 C47 C48 -29.1(10) . . . . ?
C34 C33 C47 C48 157.6(7) . . . . ?
S5 N9 C51 C52 178.5(6) . . . . ?
S5 N9 C51 C71 -0.6(7) . . . . ?
N9 C51 C52 C53 -172.9(6) . . . . ?
C71 C51 C52 C53 6.1(9) . . . . ?
C51 C52 C53 C54 -3.4(10) . . . . ?
C52 C53 C54 C70 -5.0(9) . . . . ?
C52 C53 C54 C55 174.8(6) . . . . ?
C70 C54 C55 C56 168.2(6) . . . . ?
C53 C54 C55 C56 -11.6(9) . . . . ?
C70 C54 C55 C60 -6.6(9) . . . . ?
C53 C54 C55 C60 173.6(5) . . . . ?
C60 C55 C56 C57 -2.2(10) . . . . ?
C54 C55 C56 C57 -177.0(6) . . . . ?
C55 C56 C57 C58 -0.2(10) . . . . ?
C55 C56 C57 C93 176.5(6) . . . . ?
C56 C57 C58 C59 0.1(10) . . . . ?
C93 C57 C58 C59 -176.6(6) . . . . ?
C57 C58 C59 C60 2.4(10) . . . . ?
C57 C58 C59 C61 177.7(6) . . . . ?
C58 C59 C60 C68 175.1(6) . . . . ?
C61 C59 C60 C68 -0.2(9) . . . . ?
C58 C59 C60 C55 -4.7(9) . . . . ?
C61 C59 C60 C55 -180.0(5) . . . . ?
C56 C55 C60 C59 4.5(9) . . . . ?
C54 C55 C60 C59 179.4(6) . . . . ?
C56 C55 C60 C68 -175.2(6) . . . . ?
C54 C55 C60 C68 -0.4(9) . . . . ?
C60 C59 C61 C66 -0.4(9) . . . . ?
C58 C59 C61 C66 -175.7(6) . . . . ?
C60 C59 C61 C62 -177.4(6) . . . . ?
C58 C59 C61 C62 7.3(9) . . . . ?
C66 C61 C62 C63 4.9(11) . . . . ?
C59 C61 C62 C63 -178.1(7) . . . . ?
C61 C62 C63 C64 1.5(12) . . . . ?
S6 N11 C64 C63 -177.6(7) . . . . ?
S6 N11 C64 C65 1.3(8) . . . . ?
C62 C63 C64 N11 174.9(7) . . . . ?
C62 C63 C64 C65 -3.9(12) . . . . ?
S6 N12 C65 C64 -1.4(8) . . . . ?
S6 N12 C65 C66 177.3(6) . . . . ?
N11 C64 C65 N12 0.1(10) . . . . ?
C63 C64 C65 N12 179.0(7) . . . . ?
N11 C64 C65 C66 -178.7(6) . . . . ?
C63 C64 C65 C66 0.2(11) . . . . ?
C62 C61 C66 C65 -8.1(9) . . . . ?
C59 C61 C66 C65 174.9(6) . . . . ?
C62 C61 C66 C67 175.2(6) . . . . ?
C59 C61 C66 C67 -1.8(9) . . . . ?
N12 C65 C66 C61 -172.9(7) . . . . ?
C64 C65 C66 C61 5.8(10) . . . . ?
N12 C65 C66 C67 3.7(11) . . . . ?
C64 C65 C66 C67 -177.7(7) . . . . ?
C61 C66 C67 C74 -174.1(6) . . . . ?
C65 C66 C67 C74 9.5(10) . . . . ?
C61 C66 C67 C68 4.5(9) . . . . ?
C65 C66 C67 C68 -171.8(6) . . . . ?
C59 C60 C68 C67 3.0(9) . . . . ?
C55 C60 C68 C67 -177.2(6) . . . . ?
C59 C60 C68 C69 -175.4(6) . . . . ?
C55 C60 C68 C69 4.4(9) . . . . ?
C74 C67 C68 C60 173.7(6) . . . . ?
C66 C67 C68 C60 -5.0(9) . . . . ?
C74 C67 C68 C69 -7.9(9) . . . . ?
C66 C67 C68 C69 173.4(6) . . . . ?
C60 C68 C69 C72 -174.9(6) . . . . ?
C67 C68 C69 C72 6.7(9) . . . . ?
C60 C68 C69 C70 -1.4(9) . . . . ?
C67 C68 C69 C70 -179.8(5) . . . . ?
C53 C54 C70 C71 9.8(8) . . . . ?
C55 C54 C70 C71 -170.0(5) . . . . ?
C53 C54 C70 C69 -170.6(5) . . . . ?
C55 C54 C70 C69 9.7(9) . . . . ?
C72 C69 C70 C54 167.7(6) . . . . ?
C68 C69 C70 C54 -5.8(9) . . . . ?
C72 C69 C70 C71 -12.7(9) . . . . ?
C68 C69 C70 C71 173.8(6) . . . . ?
S5 N10 C71 C51 -0.6(6) . . . . ?
S5 N10 C71 C70 -178.0(5) . . . . ?
N9 C51 C71 N10 0.8(8) . . . . ?
C52 C51 C71 N10 -178.3(6) . . . . ?
N9 C51 C71 C70 178.3(6) . . . . ?
C52 C51 C71 C70 -0.8(9) . . . . ?
C54 C70 C71 N10 170.0(6) . . . . ?
C69 C70 C71 N10 -9.7(9) . . . . ?
C54 C70 C71 C51 -7.2(8) . . . . ?
C69 C70 C71 C51 173.2(6) . . . . ?
C68 C69 C72 C73 -0.1(9) . . . . ?
C70 C69 C72 C73 -173.4(6) . . . . ?
C69 C72 C73 C74 -5.4(9) . . . . ?
C69 C72 C73 C81 171.7(6) . . . . ?
C72 C73 C74 C67 4.1(10) . . . . ?
C81 C73 C74 C67 -172.9(6) . . . . ?
C68 C67 C74 C73 2.6(9) . . . . ?
C66 C67 C74 C73 -178.7(6) . . . . ?
S7 N13 C75 C76 -179.4(6) . . . . ?
S7 N13 C75 C80 0.9(7) . . . . ?
N13 C75 C76 C77 -179.1(7) . . . . ?
C80 C75 C76 C77 0.6(10) . . . . ?
C75 C76 C77 C78 -0.5(11) . . . . ?
C76 C77 C78 C79 0.1(10) . . . . ?
C76 C77 C78 C82 177.2(6) . . . . ?
C77 C78 C79 C80 0.2(10) . . . . ?
C82 C78 C79 C80 -176.9(6) . . . . ?
S7 N14 C80 C79 -179.8(6) . . . . ?
S7 N14 C80 C75 1.2(7) . . . . ?
C78 C79 C80 N14 -179.0(7) . . . . ?
C78 C79 C80 C75 -0.1(10) . . . . ?
N13 C75 C80 N14 -1.4(9) . . . . ?
C76 C75 C80 N14 178.8(6) . . . . ?
N13 C75 C80 C79 179.4(6) . . . . ?
C76 C75 C80 C79 -0.3(10) . . . . ?
C74 C73 C81 C82 -125.3(7) . . . . ?
C72 C73 C81 C82 57.7(8) . . . . ?
C74 C73 C81 C86 58.1(9) . . . . ?
C72 C73 C81 C86 -118.9(7) . . . . ?
C86 C81 C82 C83 -1.8(10) . . . . ?
C73 C81 C82 C83 -178.4(6) . . . . ?
C86 C81 C82 C78 176.2(6) . . . . ?
C73 C81 C82 C78 -0.4(10) . . . . ?
C79 C78 C82 C83 50.3(9) . . . . ?
C77 C78 C82 C83 -126.8(7) . . . . ?
C79 C78 C82 C81 -127.8(7) . . . . ?
C77 C78 C82 C81 55.1(9) . . . . ?
C81 C82 C83 C84 -0.8(10) . . . . ?
C78 C82 C83 C84 -178.9(6) . . . . ?
C82 C83 C84 C85 3.0(10) . . . . ?
C82 C83 C84 C97 -179.4(7) . . . . ?
C83 C84 C85 C86 -2.9(11) . . . . ?
C97 C84 C85 C86 179.6(7) . . . . ?
C84 C85 C86 C81 0.4(10) . . . . ?
C84 C85 C86 C92 176.0(6) . . . . ?
C82 C81 C86 C85 1.9(9) . . . . ?
C73 C81 C86 C85 178.6(6) . . . . ?
C82 C81 C86 C92 -173.4(6) . . . . ?
C73 C81 C86 C92 3.2(9) . . . . ?
C92 C87 C88 C89 -0.3(12) . . . . ?
S8 N15 C89 C88 179.2(7) . . . . ?
S8 N15 C89 C90 -1.8(8) . . . . ?
C87 C88 C89 N15 177.9(7) . . . . ?
C87 C88 C89 C90 -1.1(11) . . . . ?
S8 N16 C90 C91 179.3(6) . . . . ?
S8 N16 C90 C89 -1.1(8) . . . . ?
N15 C89 C90 N16 2.0(9) . . . . ?
C88 C89 C90 N16 -178.9(7) . . . . ?
N15 C89 C90 C91 -178.4(7) . . . . ?
C88 C89 C90 C91 0.7(11) . . . . ?
N16 C90 C91 C92 -179.3(7) . . . . ?
C89 C90 C91 C92 1.1(11) . . . . ?
C90 C91 C92 C87 -2.4(10) . . . . ?
C90 C91 C92 C86 -174.9(6) . . . . ?
C88 C87 C92 C91 2.1(11) . . . . ?
C88 C87 C92 C86 174.5(7) . . . . ?
C85 C86 C92 C91 42.3(9) . . . . ?
C81 C86 C92 C91 -142.4(7) . . . . ?
C85 C86 C92 C87 -130.1(7) . . . . ?
C81 C86 C92 C87 45.2(9) . . . . ?
C56 C57 C93 C95 -78.8(11) . . . . ?
C58 C57 C93 C95 97.7(10) . . . . ?
C56 C57 C93 C96 39.9(11) . . . . ?
C58 C57 C93 C96 -143.5(8) . . . . ?
C56 C57 C93 C94 157.8(9) . . . . ?
C58 C57 C93 C94 -25.7(11) . . . . ?
C85 C84 C97 C99B -139.5(19) . . . . ?
C83 C84 C97 C99B 43(2) . . . . ?
C85 C84 C97 C10C 33(3) . . . . ?
C83 C84 C97 C10C -144(2) . . . . ?
C85 C84 C97 C98A 60.6(12) . . . . ?
C83 C84 C97 C98A -116.8(10) . . . . ?
C85 C84 C97 C99A -57.2(13) . . . . ?
C83 C84 C97 C99A 125.3(11) . . . . ?
C85 C84 C97 C10A -179.2(11) . . . . ?
C83 C84 C97 C10A 3.3(14) . . . . ?
C85 C84 C97 C99C -100(2) . . . . ?
C83 C84 C97 C99C 82(2) . . . . ?
C85 C84 C97 C98B -14.4(19) . . . . ?
C83 C84 C97 C98B 168.1(17) . . . . ?
C85 C84 C97 C10B 97.3(16) . . . . ?
C83 C84 C97 C10B -80.1(16) . . . . ?
C85 C84 C97 C98C 149.9(18) . . . . ?
C83 C84 C97 C98C -27.5(18) . . . . ?

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.064




# SQUEEZE RESULTS (Version = 260918)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 1.000 506 142 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
