# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_xie-21
_database_code_depnum_ccdc_archive 'CCDC 2132525'
loop_
_audit_author_name
_audit_author_address
'Liao-Yuan Yao'
;MOE Key Laboratory of Cluster Science, School of Chemistry and Chemical Engineering, Beijing
China
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2021-07-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.013(C96 N12 O4 S2), 0.013(C96 N12 O3 S2)'
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09
_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'
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'

_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           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.1813(8)
_cell_length_b                   32.2736(14)
_cell_length_c                   40.651(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.354(8)
_cell_angle_gamma                90
_cell_volume                     11971.5(15)
_cell_formula_units_Z            154
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             5852
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1854
_diffrn_reflns_av_unetI/netI     0.2404
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            76442
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.174
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.593
_reflns_number_gt                8469
_reflns_number_total             28020
_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.
;
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.031
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.218
_refine_ls_abs_structure_details 
;
 Flack x determined using 1911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.242
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         28020
_refine_ls_number_restraints     650
_refine_ls_R_factor_all          0.4547
_refine_ls_R_factor_gt           0.2743
_refine_ls_restrained_S_all      20.618
_refine_ls_shift/su_max          7.459
_refine_ls_shift/su_mean         0.168
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5503
_refine_ls_wR_factor_ref         0.5918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C007) \\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C00B) \\sim Ueq,
Uanis(C00E) \\sim Ueq, Uanis(C00F) \\sim Ueq, Uanis(C00H) \\sim Ueq,
Uanis(C00J) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(C00M) \\sim Ueq,
Uanis(C00N) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C011) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00P) \\sim Ueq,
Uanis(C00Q) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C013) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C014) \\sim Ueq,
Uanis(C015) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C01G) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C01N) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C02C) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C026) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(N00G) \\sim Ueq, Uanis(N00D)
\\sim Ueq, Uanis(N021) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N019) \\sim Ueq,
Uanis(N2) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(N19) \\sim Ueq, Uanis(N16)
\\sim Ueq, Uanis(N52) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(N32) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C66) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
2.a Fitted hexagon refined as free rotating group:
 C00N(C00K,C011,N00D,C00Y,C00S), C013(N021,C01Z,C02O,C02B,C01V), C01J(N1,C01T,
 C022,C02Z,C112), C01M(C02I,C01G,C01F,C016,N019), C01U(N2,C02C,C02Y,C02T,C02A),
 C9(C58,C93,C28,C48,C40), C14(C31,C11,N15,C51,C20), C17(N19,C30,C62,C59,C47),
 C18(C10,C44,N16,C12,C24), C22(C128,C57,C21,C66,C50), C39(C60,C49,C45,C61,N52),
 C43(N13,C34,C55,C67,C1), C56(C54,C73,C53,C64,N32)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.7416(7) 1.000000 0.3359(3) 0.065(3) Uani 1 2 d S T P . .
S1 S 0.6965(8) 1.000000 0.2566(3) 0.077(3) Uani 1 2 d S T P . .
O005 O 0.691(3) 1.000000 0.3678(7) 0.114(10) Uani 1 2 d S T P . .
C007 C 0.5141(15) 0.8922(4) 0.2813(6) 0.044(5) Uani 1 1 d . U . . .
O008 O 0.604(3) 1.000000 0.2235(6) 0.087(7) Uani 1 2 d S T P . .
C009 C 0.2085(19) 0.7646(4) 0.1980(4) 0.045(4) Uani 1 1 d . U . . .
C00B C 0.6610(16) 0.9575(4) 0.3147(5) 0.043(4) Uani 1 1 d . U . . .
C00E C 0.6427(16) 0.9573(4) 0.2790(6) 0.046(5) Uani 1 1 d . U . . .
C00F C 0.1031(18) 0.7742(5) 0.1765(5) 0.060(5) Uani 1 1 d . U . . .
N00G N 0.0684(19) 0.7060(5) 0.1578(4) 0.067(5) Uani 1 1 d . U . . .
C00H C 0.287(2) 0.7976(5) 0.2221(5) 0.058(5) Uani 1 1 d . U . . .
O00I O 0.9009(16) 1.000000 0.3329(7) 0.101(9) Uani 1 2 d S T P . .
C00J C 0.4402(17) 0.8576(5) 0.2621(5) 0.058(5) Uani 1 1 d . U . . .
C00L C 0.4698(14) 0.8588(4) 0.3349(5) 0.042(4) Uani 1 1 d . U . . .
C00M C 0.5714(19) 0.9259(5) 0.2622(5) 0.052(5) Uani 1 1 d . U . . .
C00N C 0.3055(12) 0.7655(3) 0.3945(3) 0.063(6) Uani 1 1 d G U . . .
C00K C 0.2166(12) 0.7767(2) 0.4186(3) 0.051(5) Uani 1 1 d G U . . .
C011 C 0.1767(12) 0.7473(4) 0.4409(3) 0.057(5) Uani 1 1 d G U . . .
N00D N 0.2258(13) 0.7067(3) 0.4392(3) 0.071(5) Uani 1 1 d G U . . .
C00Y C 0.3147(12) 0.6955(2) 0.4151(3) 0.048(5) Uani 1 1 d G U . . .
C00S C 0.3546(11) 0.7249(3) 0.3928(3) 0.037(4) Uani 1 1 d G U . . .
C00P C 0.3617(18) 0.7973(4) 0.3732(4) 0.040(4) Uani 1 1 d . U . . .
C00Q C 0.6057(17) 0.9250(5) 0.3307(5) 0.049(5) Uani 1 1 d . U . . .
O00W O 0.8680(16) 1.000000 0.2593(8) 0.121(12) Uani 1 2 d S T P . .
C010 C 0.030(2) 0.7427(7) 0.1540(5) 0.065(6) Uani 1 1 d . U . . .
C012 C 0.499(2) 0.8220(7) 0.2544(6) 0.083(7) Uani 1 1 d . U . . .
C013 C -0.0742(13) 0.7541(5) 0.1267(3) 0.076(7) Uani 1 1 d G U . . .
N021 N -0.0984(16) 0.7959(4) 0.1200(4) 0.108(7) Uani 1 1 d G U . . .
C01Z C -0.2108(18) 0.8080(4) 0.0962(4) 0.081(7) Uani 1 1 d G U . . .
C02O C -0.2990(14) 0.7782(6) 0.0792(3) 0.093(8) Uani 1 1 d G U . . .
C02B C -0.2748(15) 0.7364(5) 0.0859(4) 0.138(11) Uani 1 1 d G U . . .
C01V C -0.1624(16) 0.7243(4) 0.1097(4) 0.072(6) Uani 1 1 d G U . . .
C014 C 0.5355(15) 0.8933(4) 0.3132(5) 0.034(4) Uani 1 1 d . U . . .
C015 C 0.492(2) 0.7941(6) 0.3610(5) 0.062(5) Uani 1 1 d . U . . .
C017 C 0.187(2) 0.6957(5) 0.1810(5) 0.062(5) Uani 1 1 d . U . . .
C01A C 0.547(2) 0.8258(7) 0.3422(6) 0.076(6) Uani 1 1 d . U . . .
C01C C 0.423(2) 0.7881(7) 0.2369(5) 0.078(7) Uani 1 1 d . U . . .
C01J C 0.2276(17) 0.6515(3) 0.1827(4) 0.078(6) Uani 1 1 d G U . . .
N1 N 0.3199(15) 0.6391(3) 0.2103(3) 0.074(5) Uani 1 1 d G U . . .
C01T C 0.3663(16) 0.5981(4) 0.2134(4) 0.097(8) Uani 1 1 d G U . . .
C022 C 0.320(2) 0.5696(3) 0.1888(5) 0.132(11) Uani 1 1 d G U . . .
C02Z C 0.228(2) 0.5820(5) 0.1611(4) 0.111(9) Uani 1 1 d G U . . .
C112 C 0.182(2) 0.6230(5) 0.1581(4) 0.130(10) Uani 1 1 d G U . . .
C01M C 0.3393(16) 0.6530(3) 0.4131(4) 0.087(7) Uani 1 1 d G U . . .
C02I C 0.3097(19) 0.6244(5) 0.4370(3) 0.105(8) Uani 1 1 d G U . . .
C01G C 0.350(2) 0.5831(4) 0.4340(4) 0.130(11) Uani 1 1 d G U . . .
C01F C 0.4206(18) 0.5706(3) 0.4071(5) 0.089(7) Uani 1 1 d G U . . .
C016 C 0.4503(15) 0.5992(4) 0.3832(3) 0.075(6) Uani 1 1 d G U . . .
N019 N 0.4096(13) 0.6404(4) 0.3862(3) 0.061(4) Uani 1 1 d G U . . .
C01N C 0.292(2) 0.8650(6) 0.2492(7) 0.088(7) Uani 1 1 d . U . . .
C01R C 0.343(3) 0.8617(6) 0.3444(7) 0.107(8) Uani 1 1 d . U . . .
C01U C 0.0926(13) 0.7572(5) 0.4669(3) 0.075(6) Uani 1 1 d G U . . .
N2 N 0.0854(14) 0.7989(4) 0.4752(4) 0.082(5) Uani 1 1 d G U . . .
C02C C 0.0032(17) 0.8113(4) 0.5002(4) 0.074(6) Uani 1 1 d G U . . .
C02Y C -0.0718(17) 0.7820(5) 0.5169(3) 0.120(10) Uani 1 1 d G U . . .
C02T C -0.0646(16) 0.7404(5) 0.5087(4) 0.081(6) Uani 1 1 d G U . . .
C02A C 0.0176(16) 0.7280(3) 0.4837(4) 0.074(6) Uani 1 1 d G U . . .
C026 C 0.261(3) 0.8338(6) 0.3598(7) 0.097(8) Uani 1 1 d . U . . .
C02V C 0.267(2) 0.7200(5) 0.2024(5) 0.060(5) Uani 1 1 d . U . . .
S2 S 0.714(3) 1.000000 0.7533(4) 0.193(9) Uani 1 2 d S T P . .
S3 S 0.7605(19) 1.000000 0.8336(4) 0.145(6) Uani 1 2 d S T P . .
C9 C 0.428(2) 0.8609(6) 0.7546(5) 0.101(8) Uani 1 1 d G U . . .
C58 C 0.302(3) 0.8696(5) 0.7333(7) 0.173(15) Uani 1 1 d G U . . .
C93 C 0.230(2) 0.8381(7) 0.7147(6) 0.24(2) Uani 1 1 d G U . . .
C28 C 0.284(2) 0.7978(5) 0.7174(5) 0.087(7) Uani 1 1 d G U . . .
C48 C 0.409(2) 0.7891(5) 0.7386(5) 0.125(10) Uani 1 1 d G U . . .
C40 C 0.4813(19) 0.8206(7) 0.7572(5) 0.144(12) Uani 1 1 d G U . . .
C14 C 0.3477(19) 0.7726(5) 0.8946(4) 0.074(6) Uani 1 1 d G U . . .
C31 C 0.286(2) 0.7887(5) 0.9215(5) 0.149(12) Uani 1 1 d G U . . .
C11 C 0.212(2) 0.7628(8) 0.9414(4) 0.197(16) Uani 1 1 d G U . . .
N15 N 0.2008(18) 0.7207(8) 0.9343(5) 0.116(8) Uani 1 1 d G U . . .
C51 C 0.263(2) 0.7045(5) 0.9074(5) 0.23(2) Uani 1 1 d G U . . .
C20 C 0.336(2) 0.7305(6) 0.8875(4) 0.180(14) Uani 1 1 d G U . . .
C17 C 0.1168(18) 0.7568(7) 0.9637(4) 0.129(10) Uani 1 1 d G U . . .
N19 N 0.098(2) 0.7964(6) 0.9760(5) 0.186(13) Uani 1 1 d G U . . .
C30 C 0.007(2) 0.8026(6) 1.0007(5) 0.142(12) Uani 1 1 d G U . . .
C62 C -0.065(2) 0.7693(8) 1.0131(4) 0.096(8) Uani 1 1 d G U . . .
C59 C -0.047(2) 0.7297(7) 1.0008(6) 0.48(5) Uani 1 1 d G U . . .
C47 C 0.044(2) 0.7234(5) 0.9761(6) 0.123(10) Uani 1 1 d G U . . .
C18 C 0.196(2) 0.7729(5) 0.6942(4) 0.32(3) Uani 1 1 d G U . . .
C10 C 0.2363(18) 0.7319(6) 0.7007(4) 0.063(5) Uani 1 1 d G U . . .
C44 C 0.167(2) 0.7002(4) 0.6819(5) 0.173(15) Uani 1 1 d G U . . .
N16 N 0.058(2) 0.7094(6) 0.6565(5) 0.169(11) Uani 1 1 d G U . . .
C12 C 0.0179(16) 0.7504(7) 0.6499(4) 0.091(8) Uani 1 1 d G U . . .
C24 C 0.087(2) 0.7821(5) 0.6687(5) 0.117(10) Uani 1 1 d G U . . .
C22 C 0.501(2) 0.8593(5) 0.8320(4) 0.073(6) Uani 1 1 d G U . . .
C128 C 0.3563(19) 0.8599(7) 0.8392(6) 0.129(10) Uani 1 1 d G U . . .
C57 C 0.305(2) 0.8287(9) 0.8585(8) 0.778(16) Uani 1 1 d G U . . .
C21 C 0.398(3) 0.7969(8) 0.8705(8) 0.180(16) Uani 1 1 d G U . . .
C66 C 0.543(3) 0.7963(7) 0.8633(8) 1.27(3) Uani 1 1 d G U . . .
C50 C 0.594(2) 0.8275(7) 0.8440(6) 0.145(11) Uani 1 1 d G U . . .
C25 C 0.545(3) 0.8926(8) 0.8079(8) 0.103(8) Uani 1 1 d . U . . .
C29 C 0.495(3) 0.8935(8) 0.7754(7) 0.090(8) Uani 1 1 d . U . . .
C33 C 0.677(3) 0.9574(9) 0.8073(9) 0.111(9) Uani 1 1 d . U . . .
C36 C 0.649(3) 0.9578(9) 0.7742(8) 0.095(8) Uani 1 1 d . U . . .
C38 C 0.619(3) 0.9273(8) 0.8283(8) 0.111(9) Uani 1 1 d . U . . .
C39 C 0.352(3) 0.6564(6) 0.9092(8) 0.146(13) Uani 1 1 d G U . . .
C60 C 0.319(3) 0.6305(10) 0.9346(6) 0.162(14) Uani 1 1 d G U . . .
C49 C 0.357(3) 0.5888(9) 0.9344(6) 0.186(17) Uani 1 1 d G U . . .
C45 C 0.429(3) 0.5731(5) 0.9086(7) 0.125(10) Uani 1 1 d G U . . .
C61 C 0.462(2) 0.5991(7) 0.8832(5) 0.133(11) Uani 1 1 d G U . . .
N52 N 0.423(2) 0.6407(6) 0.8835(6) 0.175(11) Uani 1 1 d G U . . .
C42 C 0.560(4) 0.9271(11) 0.7596(7) 0.123(10) Uani 1 1 d . U . . .
C43 C 0.218(2) 0.6513(5) 0.6790(6) 0.122(10) Uani 1 1 d G U . . .
N13 N 0.321(2) 0.6404(6) 0.7051(5) 0.161(11) Uani 1 1 d G U . . .
C34 C 0.370(2) 0.5997(7) 0.7085(5) 0.116(10) Uani 1 1 d G U . . .
C55 C 0.315(3) 0.5699(5) 0.6857(6) 0.190(17) Uani 1 1 d G U . . .
C67 C 0.212(3) 0.5808(7) 0.6596(5) 0.134(11) Uani 1 1 d G U . . .
C1 C 0.163(2) 0.6215(8) 0.6562(5) 0.128(11) Uani 1 1 d G U . . .
C56 C -0.0886(17) 0.7505(7) 0.6250(4) 0.100(9) Uani 1 1 d G U . . .
C54 C -0.183(2) 0.7211(5) 0.6092(5) 0.144(12) Uani 1 1 d G U . . .
C73 C -0.2926(18) 0.7333(7) 0.5849(4) 0.080(7) Uani 1 1 d G U . . .
C53 C -0.309(2) 0.7749(8) 0.5764(5) 0.23(2) Uani 1 1 d G U . . .
C64 C -0.215(2) 0.8043(5) 0.5922(6) 0.189(18) Uani 1 1 d G U . . .
N32 N -0.1046(17) 0.7921(6) 0.6165(5) 0.109(7) Uani 1 1 d G U . . .
C109 C 0.212(3) 0.8316(8) 0.2283(8) 0.111(9) Uani 1 1 d . U . . .
O9 O 0.605(3) 1.000000 0.7218(7) 0.105(8) Uani 1 2 d S T P . .
O10 O 0.706(3) 1.000000 0.8669(7) 0.126(11) Uani 1 2 d S T P . .
O34 O 0.921(3) 1.000000 0.8333(15) 0.26(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O005 1.42(3) . ?
S001 C00B 1.741(16) . ?
S001 C00B 1.741(16) 2_575 ?
S001 O00I 1.481(18) . ?
S1 O008 1.51(2) . ?
S1 C00E 1.755(16) . ?
S1 C00E 1.755(16) 2_575 ?
S1 O00W 1.567(15) . ?
C007 C00J 1.48(2) . ?
C007 C00M 1.47(2) . ?
C007 C014 1.29(2) . ?
C009 C00F 1.27(2) . ?
C009 C00H 1.57(2) . ?
C009 C02V 1.54(2) . ?
C00B C00E 1.44(2) . ?
C00B C00Q 1.36(2) . ?
C00E C00M 1.35(2) . ?
C00F C010 1.48(3) . ?
N00G C010 1.24(2) . ?
N00G C017 1.40(2) . ?
C00H C01C 1.35(2) . ?
C00H C109 1.33(3) . ?
C00J C012 1.32(2) . ?
C00J C01N 1.42(3) . ?
C00L C014 1.58(2) . ?
C00L C01A 1.30(2) . ?
C00L C01R 1.27(3) . ?
C00N C00K 1.3900 . ?
C00N C00S 1.3900 . ?
C00N C00P 1.473(16) . ?
C00K C011 1.3900 . ?
C011 N00D 1.3900 . ?
C011 C01U 1.415(13) . ?
N00D C00Y 1.3900 . ?
C00Y C00S 1.3900 . ?
C00Y C01M 1.393(12) . ?
C00P C015 1.35(2) . ?
C00P C026 1.56(3) . ?
C00Q C014 1.37(2) . ?
C010 C013 1.43(2) . ?
C012 C01C 1.45(3) . ?
C013 N021 1.3900 . ?
C013 C01V 1.3900 . ?
N021 C01Z 1.3900 . ?
C01Z C02O 1.3900 . ?
C02O C02B 1.3900 . ?
C02B C01V 1.3900 . ?
C015 C01A 1.40(3) . ?
C017 C01J 1.476(19) . ?
C017 C02V 1.33(2) . ?
C01J N1 1.3900 . ?
C01J C112 1.3900 . ?
N1 C01T 1.3900 . ?
C01T C022 1.3900 . ?
C022 C02Z 1.3900 . ?
C02Z C112 1.3900 . ?
C01M C02I 1.3900 . ?
C01M N019 1.3900 . ?
C02I C01G 1.3900 . ?
C01G C01F 1.3900 . ?
C01F C016 1.3900 . ?
C016 N019 1.3900 . ?
C01N C109 1.51(3) . ?
C01R C026 1.37(3) . ?
C01U N2 1.3900 . ?
C01U C02A 1.3900 . ?
N2 C02C 1.3900 . ?
C02C C02Y 1.3900 . ?
C02Y C02T 1.3900 . ?
C02T C02A 1.3900 . ?
S2 C36 1.74(3) . ?
S2 C36 1.74(3) 2_575 ?
S2 O9 1.54(3) . ?
S3 C33 1.86(3) . ?
S3 C33 1.86(3) 2_575 ?
S3 O10 1.49(3) . ?
S3 O34 1.47(3) . ?
C9 C58 1.3900 . ?
C9 C40 1.3900 . ?
C9 C29 1.44(3) . ?
C58 C93 1.3900 . ?
C93 C28 1.3900 . ?
C28 C48 1.3900 . ?
C28 C18 1.42(2) . ?
C48 C40 1.3900 . ?
C14 C31 1.3900 . ?
C14 C20 1.3900 . ?
C14 C21 1.37(2) . ?
C31 C11 1.3900 . ?
C11 N15 1.3900 . ?
C11 C17 1.34(2) . ?
N15 C51 1.3900 . ?
N15 C17 1.89(3) . ?
C51 C20 1.3900 . ?
C51 C39 1.75(3) . ?
C17 N19 1.3900 . ?
C17 C47 1.3900 . ?
N19 C30 1.3900 . ?
C30 C62 1.3900 . ?
C62 C59 1.3900 . ?
C59 C47 1.3900 . ?
C18 C10 1.3900 . ?
C18 C24 1.3900 . ?
C10 C44 1.3900 . ?
C44 N16 1.3900 . ?
C44 C43 1.65(2) . ?
N16 C12 1.3900 . ?
C12 C24 1.3900 . ?
C12 C56 1.326(19) . ?
C22 C128 1.3900 . ?
C22 C50 1.3900 . ?
C22 C25 1.54(3) . ?
C128 C57 1.3900 . ?
C57 C21 1.3900 . ?
C21 C66 1.3900 . ?
C66 C50 1.3900 . ?
C25 C29 1.35(3) . ?
C25 C38 1.51(3) . ?
C29 C42 1.43(4) . ?
C33 C36 1.34(3) . ?
C33 C38 1.43(4) . ?
C36 C42 1.37(4) . ?
C39 C60 1.3900 . ?
C39 N52 1.3900 . ?
C60 C49 1.3900 . ?
C49 C45 1.3900 . ?
C45 C61 1.3900 . ?
C61 N52 1.3900 . ?
C43 N13 1.3900 . ?
C43 C1 1.3900 . ?
N13 C34 1.3900 . ?
C34 C55 1.3900 . ?
C55 C67 1.3900 . ?
C67 C1 1.3900 . ?
C56 C54 1.3900 . ?
C56 N32 1.3900 . ?
C54 C73 1.3900 . ?
C73 C53 1.3900 . ?
C53 C64 1.3900 . ?
C64 N32 1.3900 . ?

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
O005 S001 C00B 106.6(9) . . ?
O005 S001 C00B 106.6(9) . 2_575 ?
O005 S001 O00I 120.2(16) . . ?
C00B S001 C00B 103.9(12) . 2_575 ?
O00I S001 C00B 109.1(9) . . ?
O00I S001 C00B 109.1(9) . 2_575 ?
O008 S1 C00E 107.5(9) . . ?
O008 S1 C00E 107.5(9) . 2_575 ?
O008 S1 O00W 121.7(16) . . ?
C00E S1 C00E 103.7(13) . 2_575 ?
O00W S1 C00E 107.6(9) . 2_575 ?
O00W S1 C00E 107.6(9) . . ?
C00M C007 C00J 116.6(19) . . ?
C014 C007 C00J 124.1(17) . . ?
C014 C007 C00M 119.2(15) . . ?
C00F C009 C00H 121.9(15) . . ?
C00F C009 C02V 122.5(15) . . ?
C02V C009 C00H 115.5(15) . . ?
C00E C00B S001 120.0(13) . . ?
C00Q C00B S001 122.0(17) . . ?
C00Q C00B C00E 117.9(15) . . ?
C00B C00E S1 120.7(13) . . ?
C00M C00E S1 118.4(17) . . ?
C00M C00E C00B 120.6(15) . . ?
C009 C00F C010 121.2(15) . . ?
C010 N00G C017 119.9(17) . . ?
C01C C00H C009 117.4(16) . . ?
C109 C00H C009 117.6(18) . . ?
C109 C00H C01C 124.8(19) . . ?
C012 C00J C007 127.0(16) . . ?
C012 C00J C01N 117.4(17) . . ?
C01N C00J C007 115.5(15) . . ?
C01A C00L C014 118.2(14) . . ?
C01R C00L C014 122.5(15) . . ?
C01R C00L C01A 119.2(18) . . ?
C00E C00M C007 118.1(18) . . ?
C00K C00N C00S 120.0 . . ?
C00K C00N C00P 120.2(10) . . ?
C00S C00N C00P 119.4(10) . . ?
C00N C00K C011 120.0 . . ?
C00K C011 C01U 122.6(10) . . ?
N00D C011 C00K 120.0 . . ?
N00D C011 C01U 117.3(10) . . ?
C011 N00D C00Y 120.0 . . ?
N00D C00Y C00S 120.0 . . ?
C01M C00Y N00D 114.2(10) . . ?
C01M C00Y C00S 125.2(10) . . ?
C00Y C00S C00N 120.0 . . ?
C00N C00P C026 119.9(14) . . ?
C015 C00P C00N 123.0(14) . . ?
C015 C00P C026 116.6(15) . . ?
C00B C00Q C014 120.5(18) . . ?
N00G C010 C00F 118.5(17) . . ?
N00G C010 C013 119.8(19) . . ?
C013 C010 C00F 121.5(17) . . ?
C00J C012 C01C 125.7(17) . . ?
N021 C013 C010 118.7(13) . . ?
N021 C013 C01V 120.0 . . ?
C01V C013 C010 120.9(13) . . ?
C013 N021 C01Z 120.0 . . ?
C02O C01Z N021 120.0 . . ?
C02B C02O C01Z 120.0 . . ?
C01V C02B C02O 120.0 . . ?
C02B C01V C013 120.0 . . ?
C007 C014 C00L 121.1(15) . . ?
C007 C014 C00Q 123.7(16) . . ?
C00Q C014 C00L 115.1(16) . . ?
C00P C015 C01A 122.0(17) . . ?
N00G C017 C01J 115.8(15) . . ?
C02V C017 N00G 129.4(16) . . ?
C02V C017 C01J 114.8(17) . . ?
C00L C01A C015 120.2(18) . . ?
C00H C01C C012 114.8(17) . . ?
N1 C01J C017 116.5(13) . . ?
N1 C01J C112 120.0 . . ?
C112 C01J C017 123.5(13) . . ?
C01T N1 C01J 120.0 . . ?
N1 C01T C022 120.0 . . ?
C02Z C022 C01T 120.0 . . ?
C022 C02Z C112 120.0 . . ?
C02Z C112 C01J 120.0 . . ?
C00Y C01M C02I 124.5(11) . . ?
C00Y C01M N019 115.2(11) . . ?
C02I C01M N019 120.0 . . ?
C01M C02I C01G 120.0 . . ?
C02I C01G C01F 120.0 . . ?
C01G C01F C016 120.0 . . ?
N019 C016 C01F 120.0 . . ?
C016 N019 C01M 120.0 . . ?
C00J C01N C109 118.2(17) . . ?
C00L C01R C026 132(2) . . ?
N2 C01U C011 116.5(11) . . ?
N2 C01U C02A 120.0 . . ?
C02A C01U C011 123.5(11) . . ?
C02C N2 C01U 120.0 . . ?
N2 C02C C02Y 120.0 . . ?
C02C C02Y C02T 120.0 . . ?
C02A C02T C02Y 120.0 . . ?
C02T C02A C01U 120.0 . . ?
C01R C026 C00P 108(2) . . ?
C017 C02V C009 108.2(16) . . ?
C36 S2 C36 103(2) . 2_575 ?
O9 S2 C36 100.4(16) . . ?
O9 S2 C36 100.4(16) . 2_575 ?
C33 S3 C33 96(2) . 2_575 ?
O10 S3 C33 111.3(15) . . ?
O10 S3 C33 111.3(14) . 2_575 ?
O10 S3 O34 116(3) . . ?
O34 S3 C33 110.2(19) . . ?
O34 S3 C33 110.2(19) . 2_575 ?
C58 C9 C40 120.0 . . ?
C58 C9 C29 119(2) . . ?
C40 C9 C29 121(2) . . ?
C9 C58 C93 120.0 . . ?
C28 C93 C58 120.0 . . ?
C93 C28 C18 108.0(16) . . ?
C48 C28 C93 120.0 . . ?
C48 C28 C18 131.9(16) . . ?
C28 C48 C40 120.0 . . ?
C48 C40 C9 120.0 . . ?
C31 C14 C20 120.0 . . ?
C21 C14 C31 123(2) . . ?
C21 C14 C20 116(2) . . ?
C14 C31 C11 120.0 . . ?
N15 C11 C31 120.0 . . ?
C17 C11 C31 151(2) . . ?
C17 C11 N15 88(2) . . ?
C11 N15 C17 45.1(13) . . ?
C51 N15 C11 120.0 . . ?
C51 N15 C17 163.4(12) . . ?
N15 C51 C20 120.0 . . ?
N15 C51 C39 121.9(17) . . ?
C20 C51 C39 107.8(17) . . ?
C51 C20 C14 120.0 . . ?
C11 C17 N15 47.2(9) . . ?
C11 C17 N19 103.1(19) . . ?
C11 C17 C47 136.9(19) . . ?
N19 C17 N15 150.2(13) . . ?
N19 C17 C47 120.0 . . ?
C47 C17 N15 89.8(13) . . ?
C30 N19 C17 120.0 . . ?
C62 C30 N19 120.0 . . ?
C59 C62 C30 120.0 . . ?
C62 C59 C47 120.0 . . ?
C59 C47 C17 120.0 . . ?
C10 C18 C28 107.0(15) . . ?
C10 C18 C24 120.0 . . ?
C24 C18 C28 133.0(15) . . ?
C18 C10 C44 120.0 . . ?
C10 C44 C43 128.9(16) . . ?
N16 C44 C10 120.0 . . ?
N16 C44 C43 109.7(16) . . ?
C44 N16 C12 120.0 . . ?
N16 C12 C24 120.0 . . ?
C56 C12 N16 107.8(18) . . ?
C56 C12 C24 132.2(18) . . ?
C12 C24 C18 120.0 . . ?
C128 C22 C50 120.0 . . ?
C128 C22 C25 116.7(16) . . ?
C50 C22 C25 123.1(17) . . ?
C57 C128 C22 120.0 . . ?
C128 C57 C21 120.00(5) . . ?
C14 C21 C57 115(2) . . ?
C14 C21 C66 123(2) . . ?
C66 C21 C57 120.0 . . ?
C21 C66 C50 120.0 . . ?
C66 C50 C22 120.0 . . ?
C22 C25 C38 108(2) . . ?
C29 C25 C22 124(2) . . ?
C29 C25 C38 127(3) . . ?
C25 C29 C9 130(3) . . ?
C25 C29 C42 110(3) . . ?
C42 C29 C9 117(2) . . ?
C36 C33 S3 126(3) . . ?
C36 C33 C38 124(3) . . ?
C38 C33 S3 108(3) . . ?
C33 C36 S2 117(3) . . ?
C33 C36 C42 118(3) . . ?
C42 C36 S2 125(3) . . ?
C33 C38 C25 110(3) . . ?
C60 C39 C51 115(2) . . ?
C60 C39 N52 120.0 . . ?
N52 C39 C51 123(2) . . ?
C39 C60 C49 120.0 . . ?
C45 C49 C60 120.0 . . ?
C49 C45 C61 120.0 . . ?
C45 C61 N52 120.0 . . ?
C61 N52 C39 120.0 . . ?
C36 C42 C29 128(3) . . ?
N13 C43 C44 111.1(18) . . ?
N13 C43 C1 120.0 . . ?
C1 C43 C44 128.7(18) . . ?
C34 N13 C43 120.0 . . ?
C55 C34 N13 120.0 . . ?
C34 C55 C67 120.0 . . ?
C55 C67 C1 120.0 . . ?
C67 C1 C43 120.0 . . ?
C12 C56 C54 135.8(19) . . ?
C12 C56 N32 104.0(19) . . ?
C54 C56 N32 120.0 . . ?
C56 C54 C73 120.0 . . ?
C53 C73 C54 120.0 . . ?
C73 C53 C64 120.0 . . ?
N32 C64 C53 120.0 . . ?
C64 N32 C56 120.0 . . ?
C00H C109 C01N 118(2) . . ?

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
S001 C00B C00E S1 -1.7(18) . . . . ?
S001 C00B C00E C00M -175.4(12) . . . . ?
S001 C00B C00Q C014 176.2(12) . . . . ?
S1 C00E C00M C007 -174.1(11) . . . . ?
O005 S001 C00B C00E 155.9(14) . . . . ?
O005 S001 C00B C00Q -20.0(16) . . . . ?
C007 C00J C012 C01C 177(2) . . . . ?
C007 C00J C01N C109 178(2) . . . . ?
O008 S1 C00E C00B -153.6(13) . . . . ?
O008 S1 C00E C00M 20.2(16) . . . . ?
C009 C00F C010 N00G 4(3) . . . . ?
C009 C00F C010 C013 -170.9(18) . . . . ?
C009 C00H C01C C012 170.3(19) . . . . ?
C009 C00H C109 C01N -175(2) . . . . ?
C00B S001 C00B C00E 43.5(18) 2_575 . . . ?
C00B S001 C00B C00Q -132.5(12) 2_575 . . . ?
C00B C00E C00M C007 0(2) . . . . ?
C00B C00Q C014 C007 -2(2) . . . . ?
C00B C00Q C014 C00L -177.0(13) . . . . ?
C00E S1 C00E C00B -40.0(17) 2_575 . . . ?
C00E S1 C00E C00M 133.8(13) 2_575 . . . ?
C00E C00B C00Q C014 0(2) . . . . ?
C00F C009 C00H C01C -161(2) . . . . ?
C00F C009 C00H C109 24(3) . . . . ?
C00F C009 C02V C017 -1(3) . . . . ?
C00F C010 C013 N021 5(2) . . . . ?
C00F C010 C013 C01V -167.5(15) . . . . ?
N00G C010 C013 N021 -170.2(17) . . . . ?
N00G C010 C013 C01V 17(3) . . . . ?
N00G C017 C01J N1 -165.0(14) . . . . ?
N00G C017 C01J C112 17(2) . . . . ?
N00G C017 C02V C009 -1(3) . . . . ?
C00H C009 C00F C010 -180.0(17) . . . . ?
C00H C009 C02V C017 178.4(17) . . . . ?
O00I S001 C00B C00E -72.8(16) . . . . ?
O00I S001 C00B C00Q 111.2(16) . . . . ?
C00J C007 C00M C00E -178.2(15) . . . . ?
C00J C007 C014 C00L -6(2) . . . . ?
C00J C007 C014 C00Q 179.0(15) . . . . ?
C00J C012 C01C C00H 13(4) . . . . ?
C00J C01N C109 C00H -3(4) . . . . ?
C00L C01R C026 C00P 14(5) . . . . ?
C00M C007 C00J C012 96(3) . . . . ?
C00M C007 C00J C01N -81(2) . . . . ?
C00M C007 C014 C00L 177.2(12) . . . . ?
C00M C007 C014 C00Q 2(2) . . . . ?
C00N C00K C011 N00D 0.0 . . . . ?
C00N C00K C011 C01U 176.8(11) . . . . ?
C00N C00P C015 C01A -176.6(18) . . . . ?
C00N C00P C026 C01R 172.4(19) . . . . ?
C00K C00N C00S C00Y 0.0 . . . . ?
C00K C00N C00P C015 148.6(15) . . . . ?
C00K C00N C00P C026 -40(2) . . . . ?
C00K C011 N00D C00Y 0.0 . . . . ?
C00K C011 C01U N2 -17.5(13) . . . . ?
C00K C011 C01U C02A 161.6(8) . . . . ?
C011 N00D C00Y C00S 0.0 . . . . ?
C011 N00D C00Y C01M -171.5(11) . . . . ?
C011 C01U N2 C02C 179.1(12) . . . . ?
C011 C01U C02A C02T -179.0(13) . . . . ?
N00D C011 C01U N2 159.4(7) . . . . ?
N00D C011 C01U C02A -21.6(13) . . . . ?
N00D C00Y C00S C00N 0.0 . . . . ?
N00D C00Y C01M C02I -14.5(13) . . . . ?
N00D C00Y C01M N019 171.0(8) . . . . ?
C00Y C01M C02I C01G -174.3(14) . . . . ?
C00Y C01M N019 C016 174.8(13) . . . . ?
C00S C00N C00K C011 0.0 . . . . ?
C00S C00N C00P C015 -24(2) . . . . ?
C00S C00N C00P C026 147.0(14) . . . . ?
C00S C00Y C01M C02I 174.5(8) . . . . ?
C00S C00Y C01M N019 0.0(15) . . . . ?
C00P C00N C00K C011 -173.1(12) . . . . ?
C00P C00N C00S C00Y 173.1(12) . . . . ?
C00P C015 C01A C00L -3(4) . . . . ?
C00Q C00B C00E S1 174.4(12) . . . . ?
C00Q C00B C00E C00M 1(2) . . . . ?
O00W S1 C00E C00B 73.8(16) . . . . ?
O00W S1 C00E C00M -112.4(16) . . . . ?
C010 N00G C017 C01J -177.5(19) . . . . ?
C010 N00G C017 C02V 4(3) . . . . ?
C010 C013 N021 C01Z -172.5(14) . . . . ?
C010 C013 C01V C02B 172.3(15) . . . . ?
C012 C00J C01N C109 1(4) . . . . ?
C013 N021 C01Z C02O 0.0 . . . . ?
N021 C013 C01V C02B 0.0 . . . . ?
N021 C01Z C02O C02B 0.0 . . . . ?
C01Z C02O C02B C01V 0.0 . . . . ?
C02O C02B C01V C013 0.0 . . . . ?
C01V C013 N021 C01Z 0.0 . . . . ?
C014 C007 C00J C012 -81(3) . . . . ?
C014 C007 C00J C01N 102(2) . . . . ?
C014 C007 C00M C00E -1(2) . . . . ?
C014 C00L C01A C015 -179.1(19) . . . . ?
C014 C00L C01R C026 172(3) . . . . ?
C015 C00P C026 C01R -16(3) . . . . ?
C017 N00G C010 C00F -6(3) . . . . ?
C017 N00G C010 C013 169.5(17) . . . . ?
C017 C01J N1 C01T -178.4(16) . . . . ?
C017 C01J C112 C02Z 178.3(17) . . . . ?
C01A C00L C014 C007 89(2) . . . . ?
C01A C00L C014 C00Q -96(2) . . . . ?
C01A C00L C01R C026 -6(5) . . . . ?
C01C C00H C109 C01N 10(4) . . . . ?
C01J C017 C02V C009 -178.8(16) . . . . ?
C01J N1 C01T C022 0.0 . . . . ?
N1 C01J C112 C02Z 0.0 . . . . ?
N1 C01T C022 C02Z 0.0 . . . . ?
C01T C022 C02Z C112 0.0 . . . . ?
C022 C02Z C112 C01J 0.0 . . . . ?
C112 C01J N1 C01T 0.0 . . . . ?
C01M C00Y C00S C00N 170.5(13) . . . . ?
C01M C02I C01G C01F 0.0 . . . . ?
C02I C01M N019 C016 0.0 . . . . ?
C02I C01G C01F C016 0.0 . . . . ?
C01G C01F C016 N019 0.0 . . . . ?
C01F C016 N019 C01M 0.0 . . . . ?
N019 C01M C02I C01G 0.0 . . . . ?
C01N C00J C012 C01C -7(4) . . . . ?
C01R C00L C014 C007 -89(3) . . . . ?
C01R C00L C014 C00Q 86(3) . . . . ?
C01R C00L C01A C015 -1(4) . . . . ?
C01U C011 N00D C00Y -176.9(11) . . . . ?
C01U N2 C02C C02Y 0.0 . . . . ?
N2 C01U C02A C02T 0.0 . . . . ?
N2 C02C C02Y C02T 0.0 . . . . ?
C02C C02Y C02T C02A 0.0 . . . . ?
C02Y C02T C02A C01U 0.0 . . . . ?
C02A C01U N2 C02C 0.0 . . . . ?
C026 C00P C015 C01A 12(3) . . . . ?
C02V C009 C00F C010 -1(3) . . . . ?
C02V C009 C00H C01C 20(3) . . . . ?
C02V C009 C00H C109 -155(2) . . . . ?
C02V C017 C01J N1 13(2) . . . . ?
C02V C017 C01J C112 -164.9(15) . . . . ?
S2 C36 C42 C29 -175(2) . . . . ?
S3 C33 C36 S2 7(4) . . . . ?
S3 C33 C36 C42 -167(2) . . . . ?
S3 C33 C38 C25 177.8(18) . . . . ?
C9 C58 C93 C28 0.0 . . . . ?
C9 C29 C42 C36 -169(3) . . . . ?
C58 C9 C40 C48 0.0 . . . . ?
C58 C9 C29 C25 134(3) . . . . ?
C58 C9 C29 C42 -68(3) . . . . ?
C58 C93 C28 C48 0.0 . . . . ?
C58 C93 C28 C18 -176.0(18) . . . . ?
C93 C28 C48 C40 0.0 . . . . ?
C93 C28 C18 C10 -170.8(12) . . . . ?
C93 C28 C18 C24 9(2) . . . . ?
C28 C48 C40 C9 0.0 . . . . ?
C28 C18 C10 C44 179.5(18) . . . . ?
C28 C18 C24 C12 -179(2) . . . . ?
C48 C28 C18 C10 14(2) . . . . ?
C48 C28 C18 C24 -166.8(14) . . . . ?
C40 C9 C58 C93 0.0 . . . . ?
C40 C9 C29 C25 -41(3) . . . . ?
C40 C9 C29 C42 117(3) . . . . ?
C14 C31 C11 N15 0.0 . . . . ?
C14 C31 C11 C17 -161(4) . . . . ?
C14 C21 C66 C50 -166(3) . . . . ?
C31 C14 C20 C51 0.0 . . . . ?
C31 C14 C21 C57 -46(3) . . . . ?
C31 C14 C21 C66 121(2) . . . . ?
C31 C11 N15 C51 0.0 . . . . ?
C31 C11 N15 C17 -170.7(17) . . . . ?
C31 C11 C17 N15 163(3) . . . . ?
C31 C11 C17 N19 -15(3) . . . . ?
C31 C11 C17 C47 167(2) . . . . ?
C11 N15 C51 C20 0.0 . . . . ?
C11 N15 C51 C39 140.8(18) . . . . ?
C11 N15 C17 N19 3(2) . . . . ?
C11 N15 C17 C47 -177.8(15) . . . . ?
C11 C17 N19 C30 -178.7(17) . . . . ?
C11 C17 C47 C59 178(2) . . . . ?
N15 C11 C17 N19 -178.4(10) . . . . ?
N15 C11 C17 C47 3(2) . . . . ?
N15 C51 C20 C14 0.0 . . . . ?
N15 C51 C39 C60 18.6(19) . . . . ?
N15 C51 C39 N52 -175.6(14) . . . . ?
N15 C17 N19 C30 179(2) . . . . ?
N15 C17 C47 C59 -179.4(12) . . . . ?
C51 N15 C17 C11 -29(5) . . . . ?
C51 N15 C17 N19 -26(6) . . . . ?
C51 N15 C17 C47 153(4) . . . . ?
C51 C39 C60 C49 166.2(18) . . . . ?
C51 C39 N52 C61 -165.1(19) . . . . ?
C20 C14 C31 C11 0.0 . . . . ?
C20 C14 C21 C57 122.3(17) . . . . ?
C20 C14 C21 C66 -71(3) . . . . ?
C20 C51 C39 C60 163.5(11) . . . . ?
C20 C51 C39 N52 -30.7(18) . . . . ?
C17 C11 N15 C51 170.7(17) . . . . ?
C17 N15 C51 C20 24(4) . . . . ?
C17 N15 C51 C39 164(4) . . . . ?
C17 N19 C30 C62 0.0 . . . . ?
N19 C17 C47 C59 0.0 . . . . ?
N19 C30 C62 C59 0.0 . . . . ?
C30 C62 C59 C47 0.0 . . . . ?
C62 C59 C47 C17 0.0 . . . . ?
C47 C17 N19 C30 0.0 . . . . ?
C18 C28 C48 C40 175(2) . . . . ?
C18 C10 C44 N16 0.0 . . . . ?
C18 C10 C44 C43 165(2) . . . . ?
C10 C18 C24 C12 0.0 . . . . ?
C10 C44 N16 C12 0.0 . . . . ?
C10 C44 C43 N13 17(2) . . . . ?
C10 C44 C43 C1 -167.9(13) . . . . ?
C44 N16 C12 C24 0.0 . . . . ?
C44 N16 C12 C56 -179.3(15) . . . . ?
C44 C43 N13 C34 175.4(18) . . . . ?
C44 C43 C1 C67 -174(2) . . . . ?
N16 C44 C43 N13 -176.7(10) . . . . ?
N16 C44 C43 C1 -2(2) . . . . ?
N16 C12 C24 C18 0.0 . . . . ?
N16 C12 C56 C54 15(2) . . . . ?
N16 C12 C56 N32 -170.4(11) . . . . ?
C12 C56 C54 C73 174(2) . . . . ?
C12 C56 N32 C64 -176.0(16) . . . . ?
C24 C18 C10 C44 0.0 . . . . ?
C24 C12 C56 C54 -164.6(12) . . . . ?
C24 C12 C56 N32 10(2) . . . . ?
C22 C128 C57 C21 0.0 . . . . ?
C22 C25 C29 C9 -18(4) . . . . ?
C22 C25 C29 C42 -178(2) . . . . ?
C22 C25 C38 C33 174(2) . . . . ?
C128 C22 C50 C66 0.0 . . . . ?
C128 C22 C25 C29 -69(3) . . . . ?
C128 C22 C25 C38 98(2) . . . . ?
C128 C57 C21 C14 167(3) . . . . ?
C128 C57 C21 C66 0.0 . . . . ?
C57 C21 C66 C50 0.0 . . . . ?
C21 C14 C31 C11 168(2) . . . . ?
C21 C14 C20 C51 -169(2) . . . . ?
C21 C66 C50 C22 0.0 . . . . ?
C50 C22 C128 C57 0.0 . . . . ?
C50 C22 C25 C29 106(3) . . . . ?
C50 C22 C25 C38 -87(2) . . . . ?
C25 C22 C128 C57 174(2) . . . . ?
C25 C22 C50 C66 -174(2) . . . . ?
C25 C29 C42 C36 -7(4) . . . . ?
C29 C9 C58 C93 -175.5(19) . . . . ?
C29 C9 C40 C48 175.4(19) . . . . ?
C29 C25 C38 C33 -20(4) . . . . ?
C33 S3 C33 C36 34(3) 2_575 . . . ?
C33 S3 C33 C38 -134.2(17) 2_575 . . . ?
C33 C36 C42 C29 -1(5) . . . . ?
C36 S2 C36 C33 -51(3) 2_575 . . . ?
C36 S2 C36 C42 122(3) 2_575 . . . ?
C36 C33 C38 C25 9(4) . . . . ?
C38 C25 C29 C9 177(2) . . . . ?
C38 C25 C29 C42 18(4) . . . . ?
C38 C33 C36 S2 173(2) . . . . ?
C38 C33 C36 C42 0(4) . . . . ?
C39 C51 C20 C14 -145.7(16) . . . . ?
C39 C60 C49 C45 0.0 . . . . ?
C60 C39 N52 C61 0.0 . . . . ?
C60 C49 C45 C61 0.0 . . . . ?
C49 C45 C61 N52 0.0 . . . . ?
C45 C61 N52 C39 0.0 . . . . ?
N52 C39 C60 C49 0.0 . . . . ?
C43 C44 N16 C12 -167.5(16) . . . . ?
C43 N13 C34 C55 0.0 . . . . ?
N13 C43 C1 C67 0.0 . . . . ?
N13 C34 C55 C67 0.0 . . . . ?
C34 C55 C67 C1 0.0 . . . . ?
C55 C67 C1 C43 0.0 . . . . ?
C1 C43 N13 C34 0.0 . . . . ?
C56 C12 C24 C18 179.1(19) . . . . ?
C56 C54 C73 C53 0.0 . . . . ?
C54 C56 N32 C64 0.0 . . . . ?
C54 C73 C53 C64 0.0 . . . . ?
C73 C53 C64 N32 0.0 . . . . ?
C53 C64 N32 C56 0.0 . . . . ?
N32 C56 C54 C73 0.0 . . . . ?
C109 C00H C01C C012 -15(4) . . . . ?
O9 S2 C36 C33 -154(2) . . . . ?
O9 S2 C36 C42 19(3) . . . . ?
O10 S3 C33 C36 150(2) . . . . ?
O10 S3 C33 C38 -19(2) . . . . ?
O34 S3 C33 C36 -80(3) . . . . ?
O34 S3 C33 C38 112(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tzb_s_1-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2132604'
loop_
_audit_author_name
_audit_author_address
'Liao-Yuan Yao'
;MOE Key Laboratory of Cluster Science, School of Chemistry and Chemical Engineering, Beijing
China
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H61 N12 S2'
_chemical_formula_weight         1470.70

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'

_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                   13.8636(3)
_cell_length_b                   15.9137(3)
_cell_length_c                   20.4987(4)
_cell_angle_alpha                83.865(2)
_cell_angle_beta                 73.294(2)
_cell_angle_gamma                85.019(2)
_cell_volume                     4299.28(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             1530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70881
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         31.230
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22440
_reflns_number_gt                14776
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.2000P)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         22440
_refine_ls_number_parameters     1004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1209
_refine_ls_wR_factor_ref         0.3759
_refine_ls_wR_factor_gt          0.3490
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_restrained_S_all      1.358
_refine_ls_shift/su_max          0.132
_refine_ls_shift/su_mean         0.006

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
S12 S 0.88547(7) 0.50475(6) 0.43092(4) 0.0274(2) Uani 1 1 d . . . . .
S5 S 0.80344(8) 0.63788(6) 0.32569(4) 0.0298(2) Uani 1 1 d . . . . .
N74 N 0.0052(2) 0.9276(2) 0.58180(15) 0.0282(7) Uani 1 1 d . . . . .
N50 N 1.1975(2) -0.1218(2) 0.17314(15) 0.0272(7) Uani 1 1 d . . . . .
N26 N 0.3680(2) 0.4828(2) 0.97850(16) 0.0365(8) Uani 1 1 d . . . . .
H26 H 0.3478 0.4731 1.0233 0.044 Uiso 1 1 calc R U . . .
N98 N 0.9728(3) 0.3134(2) -0.19233(16) 0.0357(8) Uani 1 1 d . . . . .
N75 N -0.0747(3) 0.7227(2) 0.56867(16) 0.0351(8) Uani 1 1 d . . . . .
N86 N 0.1637(3) 1.0950(2) 0.58283(19) 0.0393(8) Uani 1 1 d . . . . .
C10 C 0.9438(3) 0.4043(2) 0.32508(17) 0.0236(7) Uani 1 1 d . . . . .
H10 H 0.9691 0.3659 0.3559 0.028 Uiso 1 1 calc R U . . .
N62 N 1.2664(3) -0.1082(2) 0.32792(17) 0.0400(9) Uani 1 1 d . . . . .
C9 C 0.9548(3) 0.3820(2) 0.25934(17) 0.0232(7) Uani 1 1 d . . . . .
C6 C 0.8591(3) 0.5376(2) 0.30170(17) 0.0240(7) Uani 1 1 d . . . . .
C7 C 0.8707(3) 0.5168(2) 0.23584(17) 0.0254(7) Uani 1 1 d . . . . .
H7 H 0.8455 0.5556 0.2052 0.030 Uiso 1 1 calc R U . . .
C39 C 0.9974(3) 0.2958(2) 0.24351(17) 0.0260(7) Uani 1 1 d . . . . .
C11 C 0.8968(3) 0.4811(2) 0.34659(17) 0.0237(7) Uani 1 1 d . . . . .
N56 N 1.0951(3) -0.0651(2) 0.03151(19) 0.0448(9) Uani 1 1 d . . . . .
C2 C 0.5703(3) 0.6344(2) 0.49825(17) 0.0238(7) Uani 1 1 d . . . . .
C66 C 0.2881(3) 0.7824(2) 0.54974(17) 0.0257(7) Uani 1 1 d . . . . .
C1 C 0.6040(3) 0.5742(2) 0.54295(17) 0.0237(7) Uani 1 1 d . . . . .
N110 N 0.8014(3) 0.4962(3) -0.19100(19) 0.0488(10) Uani 1 1 d . . . . .
C15 C 0.5493(3) 0.5580(2) 0.61696(17) 0.0262(7) Uani 1 1 d . . . . .
C14 C 0.6983(3) 0.5312(2) 0.51928(17) 0.0239(7) Uani 1 1 d . . . . .
H14 H 0.7196 0.4878 0.5485 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6311(3) 0.6497(2) 0.43102(17) 0.0248(7) Uani 1 1 d . . . . .
H3 H 0.6066 0.6883 0.4000 0.030 Uiso 1 1 calc R U . . .
C42 C 1.0738(3) 0.1287(2) 0.21852(18) 0.0283(8) Uani 1 1 d . . . . .
C8 C 0.9186(3) 0.4400(2) 0.21352(17) 0.0231(7) Uani 1 1 d . . . . .
C73 C 0.0906(3) 0.9641(2) 0.57948(18) 0.0279(8) Uani 1 1 d . . . . .
C87 C 0.9312(3) 0.4230(2) 0.14123(17) 0.0248(7) Uani 1 1 d . . . . .
C71 C 0.1907(3) 0.8325(2) 0.56171(17) 0.0268(7) Uani 1 1 d . . . . .
C68 C 0.3817(3) 0.6458(2) 0.54860(18) 0.0275(8) Uani 1 1 d . . . . .
H68 H 0.3823 0.5862 0.5591 0.033 Uiso 1 1 calc R U . . .
N32 N 0.4598(3) 0.6888(3) 0.9677(2) 0.0502(10) Uani 1 1 d . . . . .
C4 C 0.7263(3) 0.6094(2) 0.40879(16) 0.0231(7) Uani 1 1 d . . . . .
C63 C 0.4722(3) 0.6845(2) 0.51808(17) 0.0243(7) Uani 1 1 d . . . . .
C13 C 0.7612(3) 0.5504(2) 0.45414(17) 0.0234(7) Uani 1 1 d . . . . .
C44 C 1.0830(3) 0.2624(2) 0.26126(17) 0.0277(8) Uani 1 1 d . . . . .
H44 H 1.1165 0.2966 0.2821 0.033 Uiso 1 1 calc R U . . .
N38 N 0.3006(3) 0.2898(3) 0.93336(19) 0.0486(10) Uani 1 1 d . . . . .
C90 C 0.9532(3) 0.3886(2) 0.00552(18) 0.0289(8) Uani 1 1 d . . . . .
C72 C 0.1832(3) 0.9190(2) 0.57098(18) 0.0282(8) Uani 1 1 d . . . . .
H72 H 0.2410 0.9466 0.5715 0.034 Uiso 1 1 calc R U . . .
C70 C 0.1031(3) 0.7963(2) 0.56220(17) 0.0262(7) Uani 1 1 d . . . . .
H70 H 0.1049 0.7382 0.5548 0.031 Uiso 1 1 calc R U . . .
C43 C 1.1207(3) 0.1806(2) 0.24922(17) 0.0285(8) Uani 1 1 d . . . . .
H43 H 1.1794 0.1594 0.2621 0.034 Uiso 1 1 calc R U . . .
C67 C 0.2912(3) 0.6936(2) 0.56371(19) 0.0292(8) Uani 1 1 d . . . . .
H67 H 0.2301 0.6662 0.5838 0.035 Uiso 1 1 calc R U . . .
C91 C 1.0344(3) 0.3759(2) 0.03377(18) 0.0289(8) Uani 1 1 d . . . . .
H91 H 1.0981 0.3550 0.0069 0.035 Uiso 1 1 calc R U . . .
C69 C 0.0129(3) 0.8448(2) 0.57355(17) 0.0262(7) Uani 1 1 d . . . . .
C88 C 0.8509(3) 0.4386(2) 0.11306(18) 0.0294(8) Uani 1 1 d . . . . .
H88 H 0.7880 0.4613 0.1397 0.035 Uiso 1 1 calc R U . . .
C92 C 1.0234(3) 0.3935(2) 0.10045(17) 0.0263(7) Uani 1 1 d . . . . .
H92 H 1.0799 0.3851 0.1184 0.032 Uiso 1 1 calc R U . . .
C95 C 0.9616(3) 0.3651(3) -0.06321(19) 0.0320(8) Uani 1 1 d . . . . .
C48 C 1.1606(3) -0.0085(2) 0.24755(18) 0.0291(8) Uani 1 1 d . . . . .
H48 H 1.1644 0.0121 0.2885 0.035 Uiso 1 1 calc R U . . .
C89 C 0.8617(3) 0.4212(3) 0.04614(19) 0.0311(8) Uani 1 1 d . . . . .
H89 H 0.8057 0.4316 0.0278 0.037 Uiso 1 1 calc R U . . .
C47 C 1.1158(3) 0.0419(2) 0.20350(18) 0.0280(8) Uani 1 1 d . . . . .
C20 C 0.5390(3) 0.4753(2) 0.64825(19) 0.0311(8) Uani 1 1 d . . . . .
H20 H 0.5595 0.4286 0.6211 0.037 Uiso 1 1 calc R U . . .
C81 C 0.0799(3) 1.0567(3) 0.58543(18) 0.0315(8) Uani 1 1 d . . . . .
C65 C 0.3797(3) 0.8202(2) 0.52110(19) 0.0286(8) Uani 1 1 d . . . . .
H65 H 0.3799 0.8800 0.5122 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4687(3) 0.5269(3) 0.76019(19) 0.0339(9) Uani 1 1 d . . . . .
C49 C 1.1997(3) -0.0893(2) 0.23129(18) 0.0287(8) Uani 1 1 d . . . . .
C41 C 0.9863(3) 0.1609(2) 0.20173(19) 0.0311(8) Uani 1 1 d . . . . .
H41 H 0.9524 0.1260 0.1818 0.037 Uiso 1 1 calc R U . . .
C40 C 0.9480(3) 0.2431(2) 0.21361(19) 0.0298(8) Uani 1 1 d . . . . .
H40 H 0.8885 0.2639 0.2017 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5140(3) 0.6246(3) 0.65868(18) 0.0307(8) Uani 1 1 d . . . . .
H16 H 0.5164 0.6813 0.6386 0.037 Uiso 1 1 calc R U . . .
C45 C 1.1539(3) -0.0733(2) 0.13106(18) 0.0278(8) Uani 1 1 d . . . . .
C51 C 1.1516(3) -0.1089(2) 0.06778(19) 0.0292(8) Uani 1 1 d . . . . .
C96 C 0.9076(3) 0.4096(3) -0.10525(19) 0.0317(8) Uani 1 1 d . . . . .
H96 H 0.8647 0.4577 -0.0902 0.038 Uiso 1 1 calc R U . . .
C97 C 0.9172(3) 0.3828(3) -0.16920(18) 0.0348(9) Uani 1 1 d . . . . .
C23 C 0.4334(3) 0.5119(3) 0.83609(19) 0.0364(9) Uani 1 1 d . . . . .
C64 C 0.4703(3) 0.7722(2) 0.50544(19) 0.0289(8) Uani 1 1 d . . . . .
H64 H 0.5316 0.7994 0.4859 0.035 Uiso 1 1 calc R U . . .
C76 C -0.0827(3) 0.8059(3) 0.57570(18) 0.0295(8) Uani 1 1 d . . . . .
C19 C 0.4993(3) 0.4607(3) 0.71826(19) 0.0335(9) Uani 1 1 d . . . . .
H19 H 0.4927 0.4041 0.7382 0.040 Uiso 1 1 calc R U . . .
C46 C 1.1121(3) 0.0082(2) 0.14462(19) 0.0293(8) Uani 1 1 d . . . . .
H46 H 1.0812 0.0405 0.1136 0.035 Uiso 1 1 calc R U . . .
C94 C 1.0219(3) 0.2942(3) -0.08856(19) 0.0338(9) Uani 1 1 d . . . . .
H94 H 1.0622 0.2630 -0.0628 0.041 Uiso 1 1 calc R U . . .
C93 C 1.0224(3) 0.2694(3) -0.15200(19) 0.0355(9) Uani 1 1 d . . . . .
C52 C 1.2056(3) -0.1844(3) 0.0470(2) 0.0338(9) Uani 1 1 d . . . . .
H52 H 1.2448 -0.2147 0.0739 0.041 Uiso 1 1 calc R U . . .
C82 C -0.0128(3) 1.1018(3) 0.59203(19) 0.0323(8) Uani 1 1 d . . . . .
H82 H -0.0710 1.0734 0.5934 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4756(3) 0.6091(3) 0.72873(19) 0.0345(9) Uani 1 1 d . . . . .
H17 H 0.4534 0.6556 0.7560 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3878(3) 0.4382(3) 0.86693(19) 0.0342(9) Uani 1 1 d . . . . .
H24 H 0.3772 0.3968 0.8399 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3573(3) 0.4254(3) 0.9384(2) 0.0368(10) Uani 1 1 d . . . . .
C57 C 1.2453(3) -0.1455(2) 0.27788(18) 0.0299(8) Uani 1 1 d . . . . .
C105 C 0.8651(3) 0.4338(3) -0.21626(19) 0.0376(10) Uani 1 1 d . . . . .
N104 N 1.1334(4) 0.1484(3) -0.1372(2) 0.0591(12) Uani 1 1 d . . . . .
C21 C 0.4096(3) 0.5547(3) 0.9498(2) 0.0388(10) Uani 1 1 d . . . . .
C58 C 1.2632(3) -0.2323(3) 0.2712(2) 0.0360(9) Uani 1 1 d . . . . .
H58 H 1.2477 -0.2568 0.2354 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4448(3) 0.5713(3) 0.8777(2) 0.0369(9) Uani 1 1 d . . . . .
H22 H 0.4758 0.6226 0.8582 0.044 Uiso 1 1 calc R U . . .
C59 C 1.3036(4) -0.2818(3) 0.3171(2) 0.0429(10) Uani 1 1 d . . . . .
H59 H 1.3173 -0.3409 0.3129 0.051 Uiso 1 1 calc R U . . .
C80 C -0.1576(4) 0.6869(3) 0.5690(2) 0.0425(10) Uani 1 1 d . . . . .
H80 H -0.1530 0.6280 0.5636 0.051 Uiso 1 1 calc R U . . .
C83 C -0.0190(4) 1.1880(3) 0.5965(2) 0.0390(10) Uani 1 1 d . . . . .
H83 H -0.0817 1.2196 0.6014 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4183(3) 0.6176(3) 0.9956(2) 0.0416(10) Uani 1 1 d . . . . .
C99 C 1.0762(4) 0.1871(3) -0.1751(2) 0.0416(10) Uani 1 1 d . . . . .
C33 C 0.3135(3) 0.3457(3) 0.9736(2) 0.0386(10) Uani 1 1 d . . . . .
C53 C 1.2017(4) -0.2146(3) -0.0123(2) 0.0417(10) Uani 1 1 d . . . . .
H53 H 1.2394 -0.2650 -0.0276 0.050 Uiso 1 1 calc R U . . .
C60 C 1.3242(4) -0.2454(3) 0.3690(2) 0.0487(12) Uani 1 1 d . . . . .
H60 H 1.3508 -0.2786 0.4018 0.058 Uiso 1 1 calc R U . . .
C84 C 0.0662(4) 1.2276(3) 0.5938(2) 0.0430(11) Uani 1 1 d . . . . .
H84 H 0.0640 1.2870 0.5963 0.052 Uiso 1 1 calc R U . . .
C106 C 0.8865(4) 0.4148(3) -0.2847(2) 0.0468(12) Uani 1 1 d . . . . .
H106 H 0.9345 0.3707 -0.3024 0.056 Uiso 1 1 calc R U . . .
C77 C -0.1724(3) 0.8550(3) 0.5851(2) 0.0425(10) Uani 1 1 d . . . . .
H77 H -0.1756 0.9134 0.5920 0.051 Uiso 1 1 calc R U . . .
C54 C 1.1424(4) -0.1708(3) -0.0489(3) 0.0521(13) Uani 1 1 d . . . . .
H54 H 1.1374 -0.1903 -0.0900 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2877(3) 0.3313(4) 1.0443(2) 0.0471(12) Uani 1 1 d . . . . .
H34 H 0.2964 0.3729 1.0718 0.056 Uiso 1 1 calc R U . . .
C85 C 0.1555(4) 1.1786(3) 0.5872(2) 0.0439(11) Uani 1 1 d . . . . .
H85 H 0.2143 1.2061 0.5858 0.053 Uiso 1 1 calc R U . . .
C61 C 1.3050(4) -0.1586(3) 0.3722(2) 0.0474(11) Uani 1 1 d . . . . .
H61 H 1.3201 -0.1334 0.4078 0.057 Uiso 1 1 calc R U . . .
C55 C 1.0898(5) -0.0972(3) -0.0246(3) 0.0568(14) Uani 1 1 d . . . . .
H55 H 1.0473 -0.0679 -0.0496 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3823(3) 0.5977(4) 1.0680(2) 0.0468(12) Uani 1 1 d . . . . .
H28 H 0.3523 0.5457 1.0864 0.056 Uiso 1 1 calc R U . . .
C108 C 0.7662(4) 0.5248(4) -0.2992(3) 0.0579(15) Uani 1 1 d . . . . .
H108 H 0.7280 0.5563 -0.3263 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2488(4) 0.2546(4) 1.0736(3) 0.0609(16) Uani 1 1 d . . . . .
H35 H 0.2308 0.2432 1.1219 0.073 Uiso 1 1 calc R U . . .
C100 C 1.0625(4) 0.1534(3) -0.2303(2) 0.0528(13) Uani 1 1 d . . . . .
H100 H 1.0221 0.1830 -0.2567 0.063 Uiso 1 1 calc R U . . .
C107 C 0.8346(5) 0.4634(5) -0.3248(3) 0.0653(17) Uani 1 1 d . . . . .
H107 H 0.8476 0.4531 -0.3715 0.078 Uiso 1 1 calc R U . . .
C37 C 0.2623(4) 0.2155(4) 0.9639(3) 0.0567(13) Uani 1 1 d . . . . .
H37 H 0.2529 0.1747 0.9359 0.068 Uiso 1 1 calc R U . . .
C109 C 0.7528(4) 0.5410(4) -0.2322(3) 0.0574(14) Uani 1 1 d . . . . .
H109 H 0.7067 0.5862 -0.2144 0.069 Uiso 1 1 calc R U . . .
C78 C -0.2583(4) 0.8154(4) 0.5841(3) 0.0542(13) Uani 1 1 d . . . . .
H78 H -0.3210 0.8469 0.5885 0.065 Uiso 1 1 calc R U . . .
C36 C 0.2361(4) 0.1961(4) 1.0346(3) 0.0605(15) Uani 1 1 d . . . . .
H36 H 0.2101 0.1432 1.0545 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3926(4) 0.6553(4) 1.1094(3) 0.0606(16) Uani 1 1 d . . . . .
H29 H 0.3699 0.6438 1.1576 0.073 Uiso 1 1 calc R U . . .
C79 C -0.2502(4) 0.7304(4) 0.5767(3) 0.0542(13) Uani 1 1 d . . . . .
H79 H -0.3075 0.7017 0.5768 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4687(4) 0.7457(4) 1.0098(3) 0.0563(13) Uani 1 1 d . . . . .
H31 H 0.4981 0.7975 0.9903 0.068 Uiso 1 1 calc R U . . .
C101 C 1.1102(6) 0.0736(4) -0.2469(3) 0.0685(19) Uani 1 1 d . . . . .
H101 H 1.1017 0.0480 -0.2845 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4361(4) 0.7311(4) 1.0815(3) 0.0620(16) Uani 1 1 d . . . . .
H30 H 0.4437 0.7720 1.1099 0.074 Uiso 1 1 calc R U . . .
C102 C 1.1691(5) 0.0331(4) -0.2081(3) 0.0693(17) Uani 1 1 d . . . . .
H102 H 1.2032 -0.0204 -0.2185 0.083 Uiso 1 1 calc R U . . .
C103 C 1.1765(6) 0.0724(4) -0.1549(4) 0.0768(19) Uani 1 1 d . . . . .
H103 H 1.2157 0.0436 -0.1274 0.092 Uiso 1 1 calc R U . . .
C111 C 0.3756(5) 1.0636(5) 0.5470(5) 0.102(3) Uani 1 1 d . . . . .
C112 C 1.3318(12) -0.1676(10) -0.2857(8) 0.182(5) Uiso 1 1 d . . . . .


_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
S12 C13 1.763(4) . ?
S12 C11 1.768(3) . ?
S5 C6 1.766(4) . ?
S5 C4 1.767(3) . ?
N74 C69 1.337(5) . ?
N74 C73 1.350(5) . ?
N50 C45 1.335(5) . ?
N50 C49 1.359(5) . ?
N26 C21 1.328(6) . ?
N26 C25 1.337(6) . ?
N26 H26 0.8800 . ?
N98 C93 1.328(6) . ?
N98 C97 1.339(6) . ?
N75 C80 1.324(6) . ?
N75 C76 1.338(5) . ?
N86 C85 1.336(6) . ?
N86 C81 1.344(5) . ?
C10 C11 1.388(5) . ?
C10 C9 1.393(5) . ?
C10 H10 0.9500 . ?
N62 C61 1.342(5) . ?
N62 C57 1.350(5) . ?
C9 C8 1.410(5) . ?
C9 C39 1.477(5) . ?
C6 C7 1.385(5) . ?
C6 C11 1.396(5) . ?
C7 C8 1.396(5) . ?
C7 H7 0.9500 . ?
C39 C44 1.386(5) . ?
C39 C40 1.414(5) . ?
N56 C55 1.331(6) . ?
N56 C51 1.336(5) . ?
C2 C1 1.398(5) . ?
C2 C3 1.401(5) . ?
C2 C63 1.488(5) . ?
C66 C65 1.396(5) . ?
C66 C67 1.410(5) . ?
C66 C71 1.478(5) . ?
C1 C14 1.402(5) . ?
C1 C15 1.494(5) . ?
N110 C105 1.315(6) . ?
N110 C109 1.337(6) . ?
C15 C16 1.398(5) . ?
C15 C20 1.402(5) . ?
C14 C13 1.388(5) . ?
C14 H14 0.9500 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C42 C43 1.393(5) . ?
C42 C41 1.396(5) . ?
C42 C47 1.479(5) . ?
C8 C87 1.493(5) . ?
C73 C72 1.391(6) . ?
C73 C81 1.482(5) . ?
C87 C92 1.386(5) . ?
C87 C88 1.387(5) . ?
C71 C70 1.386(5) . ?
C71 C72 1.400(5) . ?
C68 C67 1.382(5) . ?
C68 C63 1.395(5) . ?
C68 H68 0.9500 . ?
N32 C27 1.315(7) . ?
N32 C31 1.351(7) . ?
C4 C13 1.405(5) . ?
C63 C64 1.392(5) . ?
C44 C43 1.381(5) . ?
C44 H44 0.9500 . ?
N38 C33 1.330(6) . ?
N38 C37 1.354(7) . ?
C90 C89 1.394(5) . ?
C90 C91 1.397(5) . ?
C90 C95 1.466(5) . ?
C72 H72 0.9500 . ?
C70 C69 1.385(5) . ?
C70 H70 0.9500 . ?
C43 H43 0.9500 . ?
C67 H67 0.9500 . ?
C91 C92 1.387(5) . ?
C91 H91 0.9500 . ?
C69 C76 1.497(5) . ?
C88 C89 1.392(5) . ?
C88 H88 0.9500 . ?
C92 H92 0.9500 . ?
C95 C96 1.397(5) . ?
C95 C94 1.398(6) . ?
C48 C49 1.387(5) . ?
C48 C47 1.388(5) . ?
C48 H48 0.9500 . ?
C89 H89 0.9500 . ?
C47 C46 1.388(5) . ?
C20 C19 1.383(5) . ?
C20 H20 0.9500 . ?
C81 C82 1.394(6) . ?
C65 C64 1.384(5) . ?
C65 H65 0.9500 . ?
C18 C19 1.390(6) . ?
C18 C17 1.395(6) . ?
C18 C23 1.490(5) . ?
C49 C57 1.476(5) . ?
C41 C40 1.387(5) . ?
C41 H41 0.9500 . ?
C40 H40 0.9500 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C45 C46 1.395(5) . ?
C45 C51 1.480(5) . ?
C51 C52 1.398(5) . ?
C96 C97 1.388(5) . ?
C96 H96 0.9500 . ?
C97 C105 1.498(6) . ?
C23 C24 1.383(6) . ?
C23 C22 1.388(6) . ?
C64 H64 0.9500 . ?
C76 C77 1.387(6) . ?
C19 H19 0.9500 . ?
C46 H46 0.9500 . ?
C94 C93 1.397(5) . ?
C94 H94 0.9500 . ?
C93 C99 1.503(6) . ?
C52 C53 1.370(6) . ?
C52 H52 0.9500 . ?
C82 C83 1.379(6) . ?
C82 H82 0.9500 . ?
C17 H17 0.9500 . ?
C24 C25 1.400(5) . ?
C24 H24 0.9500 . ?
C25 C33 1.479(6) . ?
C57 C58 1.397(6) . ?
C105 C106 1.409(6) . ?
N104 C99 1.334(7) . ?
N104 C103 1.339(7) . ?
C21 C22 1.420(6) . ?
C21 C27 1.477(7) . ?
C58 C59 1.374(6) . ?
C58 H58 0.9500 . ?
C22 H22 0.9500 . ?
C59 C60 1.372(7) . ?
C59 H59 0.9500 . ?
C80 C79 1.380(7) . ?
C80 H80 0.9500 . ?
C83 C84 1.370(7) . ?
C83 H83 0.9500 . ?
C27 C28 1.434(6) . ?
C99 C100 1.370(6) . ?
C33 C34 1.388(6) . ?
C53 C54 1.367(6) . ?
C53 H53 0.9500 . ?
C60 C61 1.388(7) . ?
C60 H60 0.9500 . ?
C84 C85 1.385(7) . ?
C84 H84 0.9500 . ?
C106 C107 1.378(7) . ?
C106 H106 0.9500 . ?
C77 C78 1.401(7) . ?
C77 H77 0.9500 . ?
C54 C55 1.384(7) . ?
C54 H54 0.9500 . ?
C34 C35 1.383(8) . ?
C34 H34 0.9500 . ?
C85 H85 0.9500 . ?
C61 H61 0.9500 . ?
C55 H55 0.9500 . ?
C28 C29 1.356(8) . ?
C28 H28 0.9500 . ?
C108 C107 1.339(9) . ?
C108 C109 1.382(8) . ?
C108 H108 0.9500 . ?
C35 C36 1.345(9) . ?
C35 H35 0.9500 . ?
C100 C101 1.407(8) . ?
C100 H100 0.9500 . ?
C107 H107 0.9500 . ?
C37 C36 1.396(7) . ?
C37 H37 0.9500 . ?
C109 H109 0.9500 . ?
C78 C79 1.369(8) . ?
C78 H78 0.9500 . ?
C36 H36 0.9500 . ?
C29 C30 1.388(9) . ?
C29 H29 0.9500 . ?
C79 H79 0.9500 . ?
C31 C30 1.407(8) . ?
C31 H31 0.9500 . ?
C101 C102 1.373(10) . ?
C101 H101 0.9500 . ?
C30 H30 0.9500 . ?
C102 C103 1.347(8) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 S12 C11 100.68(16) . . ?
C6 S5 C4 100.34(16) . . ?
C69 N74 C73 117.2(3) . . ?
C45 N50 C49 117.5(3) . . ?
C21 N26 C25 119.0(3) . . ?
C21 N26 H26 120.5 . . ?
C25 N26 H26 120.5 . . ?
C93 N98 C97 117.6(3) . . ?
C80 N75 C76 117.2(4) . . ?
C85 N86 C81 117.7(4) . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C61 N62 C57 116.9(4) . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 C39 117.3(3) . . ?
C8 C9 C39 123.7(3) . . ?
C7 C6 C11 119.5(3) . . ?
C7 C6 S5 119.3(3) . . ?
C11 C6 S5 121.1(3) . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C44 C39 C40 118.1(3) . . ?
C44 C39 C9 121.1(3) . . ?
C40 C39 C9 120.6(3) . . ?
C10 C11 C6 119.6(3) . . ?
C10 C11 S12 118.9(3) . . ?
C6 C11 S12 121.5(3) . . ?
C55 N56 C51 117.3(4) . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 C63 123.5(3) . . ?
C3 C2 C63 117.2(3) . . ?
C65 C66 C67 117.7(3) . . ?
C65 C66 C71 121.5(3) . . ?
C67 C66 C71 120.8(3) . . ?
C2 C1 C14 118.9(3) . . ?
C2 C1 C15 123.7(3) . . ?
C14 C1 C15 117.2(3) . . ?
C105 N110 C109 117.6(4) . . ?
C16 C15 C20 117.5(3) . . ?
C16 C15 C1 121.3(3) . . ?
C20 C15 C1 121.0(3) . . ?
C13 C14 C1 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C1 C14 H14 119.2 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 C47 121.1(3) . . ?
C41 C42 C47 120.7(3) . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 C87 118.4(3) . . ?
C9 C8 C87 122.4(3) . . ?
N74 C73 C72 122.8(3) . . ?
N74 C73 C81 115.6(3) . . ?
C72 C73 C81 121.7(3) . . ?
C92 C87 C88 118.7(3) . . ?
C92 C87 C8 120.9(3) . . ?
C88 C87 C8 120.4(3) . . ?
C70 C71 C72 117.0(4) . . ?
C70 C71 C66 121.3(3) . . ?
C72 C71 C66 121.7(3) . . ?
C67 C68 C63 120.5(3) . . ?
C67 C68 H68 119.7 . . ?
C63 C68 H68 119.7 . . ?
C27 N32 C31 117.9(5) . . ?
C3 C4 C13 119.3(3) . . ?
C3 C4 S5 119.2(3) . . ?
C13 C4 S5 121.4(3) . . ?
C64 C63 C68 118.9(3) . . ?
C64 C63 C2 119.3(3) . . ?
C68 C63 C2 121.8(3) . . ?
C14 C13 C4 119.2(3) . . ?
C14 C13 S12 119.8(3) . . ?
C4 C13 S12 120.9(3) . . ?
C43 C44 C39 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C33 N38 C37 117.4(4) . . ?
C89 C90 C91 117.7(3) . . ?
C89 C90 C95 120.5(3) . . ?
C91 C90 C95 121.7(3) . . ?
C73 C72 C71 119.6(4) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C69 C70 C71 120.0(3) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C68 C67 C66 121.0(3) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C92 C91 C90 121.0(3) . . ?
C92 C91 H91 119.5 . . ?
C90 C91 H91 119.5 . . ?
N74 C69 C70 123.3(3) . . ?
N74 C69 C76 116.2(3) . . ?
C70 C69 C76 120.4(3) . . ?
C87 C88 C89 120.6(3) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
C87 C92 C91 120.8(3) . . ?
C87 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C96 C95 C94 116.8(3) . . ?
C96 C95 C90 122.4(4) . . ?
C94 C95 C90 120.7(3) . . ?
C49 C48 C47 119.4(3) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C88 C89 C90 121.1(3) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C46 C47 C48 117.6(3) . . ?
C46 C47 C42 121.1(3) . . ?
C48 C47 C42 121.3(3) . . ?
C19 C20 C15 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
N86 C81 C82 121.8(4) . . ?
N86 C81 C73 117.0(4) . . ?
C82 C81 C73 121.2(4) . . ?
C64 C65 C66 121.2(3) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C19 C18 C17 117.4(3) . . ?
C19 C18 C23 122.1(4) . . ?
C17 C18 C23 120.4(4) . . ?
N50 C49 C48 122.9(3) . . ?
N50 C49 C57 116.2(3) . . ?
C48 C49 C57 120.9(3) . . ?
C40 C41 C42 121.2(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N50 C45 C46 122.6(3) . . ?
N50 C45 C51 117.3(3) . . ?
C46 C45 C51 120.1(3) . . ?
N56 C51 C52 121.7(3) . . ?
N56 C51 C45 116.4(3) . . ?
C52 C51 C45 121.9(3) . . ?
C97 C96 C95 119.5(4) . . ?
C97 C96 H96 120.3 . . ?
C95 C96 H96 120.3 . . ?
N98 C97 C96 123.3(4) . . ?
N98 C97 C105 117.2(3) . . ?
C96 C97 C105 119.5(4) . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 C18 120.7(4) . . ?
C22 C23 C18 121.1(4) . . ?
C65 C64 C63 120.6(3) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
N75 C76 C77 123.7(4) . . ?
N75 C76 C69 115.9(4) . . ?
C77 C76 C69 120.4(4) . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C93 C94 C95 119.5(4) . . ?
C93 C94 H94 120.2 . . ?
C95 C94 H94 120.2 . . ?
N98 C93 C94 123.0(4) . . ?
N98 C93 C99 117.4(4) . . ?
C94 C93 C99 119.5(4) . . ?
C53 C52 C51 119.8(4) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C83 C82 C81 119.2(4) . . ?
C83 C82 H82 120.4 . . ?
C81 C82 H82 120.4 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N26 C25 C24 122.6(4) . . ?
N26 C25 C33 116.2(4) . . ?
C24 C25 C33 121.2(4) . . ?
N62 C57 C58 122.4(3) . . ?
N62 C57 C49 115.9(3) . . ?
C58 C57 C49 121.7(3) . . ?
N110 C105 C106 122.9(4) . . ?
N110 C105 C97 117.2(4) . . ?
C106 C105 C97 119.9(4) . . ?
C99 N104 C103 116.5(5) . . ?
N26 C21 C22 121.7(4) . . ?
N26 C21 C27 117.7(4) . . ?
C22 C21 C27 120.6(4) . . ?
C59 C58 C57 119.0(4) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C60 C59 C58 119.5(4) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
N75 C80 C79 123.6(5) . . ?
N75 C80 H80 118.2 . . ?
C79 C80 H80 118.2 . . ?
C84 C83 C82 119.3(4) . . ?
C84 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
N32 C27 C28 123.2(5) . . ?
N32 C27 C21 118.2(4) . . ?
C28 C27 C21 118.5(5) . . ?
N104 C99 C100 123.0(5) . . ?
N104 C99 C93 116.1(4) . . ?
C100 C99 C93 120.8(5) . . ?
N38 C33 C34 123.0(5) . . ?
N38 C33 C25 115.8(4) . . ?
C34 C33 C25 121.2(5) . . ?
C54 C53 C52 118.7(4) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C59 C60 C61 118.2(4) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C83 C84 C85 118.2(4) . . ?
C83 C84 H84 120.9 . . ?
C85 C84 H84 120.9 . . ?
C107 C106 C105 116.8(5) . . ?
C107 C106 H106 121.6 . . ?
C105 C106 H106 121.6 . . ?
C76 C77 C78 117.5(5) . . ?
C76 C77 H77 121.2 . . ?
C78 C77 H77 121.2 . . ?
C53 C54 C55 118.2(4) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C35 C34 C33 118.0(5) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
N86 C85 C84 123.8(4) . . ?
N86 C85 H85 118.1 . . ?
C84 C85 H85 118.1 . . ?
N62 C61 C60 123.9(4) . . ?
N62 C61 H61 118.1 . . ?
C60 C61 H61 118.1 . . ?
N56 C55 C54 124.2(4) . . ?
N56 C55 H55 117.9 . . ?
C54 C55 H55 117.9 . . ?
C29 C28 C27 117.9(5) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C107 C108 C109 118.0(5) . . ?
C107 C108 H108 121.0 . . ?
C109 C108 H108 121.0 . . ?
C36 C35 C34 120.7(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C99 C100 C101 118.0(6) . . ?
C99 C100 H100 121.0 . . ?
C101 C100 H100 121.0 . . ?
C108 C107 C106 121.1(5) . . ?
C108 C107 H107 119.4 . . ?
C106 C107 H107 119.4 . . ?
N38 C37 C36 122.8(6) . . ?
N38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
N110 C109 C108 123.4(6) . . ?
N110 C109 H109 118.3 . . ?
C108 C109 H109 118.3 . . ?
C79 C78 C77 118.7(5) . . ?
C79 C78 H78 120.7 . . ?
C77 C78 H78 120.7 . . ?
C35 C36 C37 118.1(5) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C78 C79 C80 119.1(4) . . ?
C78 C79 H79 120.4 . . ?
C80 C79 H79 120.4 . . ?
N32 C31 C30 122.7(6) . . ?
N32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C102 C101 C100 119.5(5) . . ?
C102 C101 H101 120.3 . . ?
C100 C101 H101 120.3 . . ?
C29 C30 C31 118.0(5) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C103 C102 C101 117.1(6) . . ?
C103 C102 H102 121.5 . . ?
C101 C102 H102 121.5 . . ?
N104 C103 C102 125.9(7) . . ?
N104 C103 H103 117.1 . . ?
C102 C103 H103 117.1 . . ?

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
C11 C10 C9 C8 1.2(5) . . . . ?
C11 C10 C9 C39 -174.5(3) . . . . ?
C4 S5 C6 C7 139.0(3) . . . . ?
C4 S5 C6 C11 -44.9(3) . . . . ?
C11 C6 C7 C8 0.6(5) . . . . ?
S5 C6 C7 C8 176.8(3) . . . . ?
C10 C9 C39 C44 -46.8(5) . . . . ?
C8 C9 C39 C44 137.8(4) . . . . ?
C10 C9 C39 C40 129.2(4) . . . . ?
C8 C9 C39 C40 -46.2(5) . . . . ?
C9 C10 C11 C6 0.3(5) . . . . ?
C9 C10 C11 S12 179.8(3) . . . . ?
C7 C6 C11 C10 -1.2(5) . . . . ?
S5 C6 C11 C10 -177.3(3) . . . . ?
C7 C6 C11 S12 179.3(3) . . . . ?
S5 C6 C11 S12 3.1(4) . . . . ?
C13 S12 C11 C10 -138.1(3) . . . . ?
C13 S12 C11 C6 41.4(3) . . . . ?
C3 C2 C1 C14 0.5(5) . . . . ?
C63 C2 C1 C14 -179.3(3) . . . . ?
C3 C2 C1 C15 174.9(3) . . . . ?
C63 C2 C1 C15 -4.9(5) . . . . ?
C2 C1 C15 C16 -47.6(5) . . . . ?
C14 C1 C15 C16 126.9(4) . . . . ?
C2 C1 C15 C20 137.7(4) . . . . ?
C14 C1 C15 C20 -47.8(5) . . . . ?
C2 C1 C14 C13 3.9(5) . . . . ?
C15 C1 C14 C13 -170.8(3) . . . . ?
C1 C2 C3 C4 -3.3(5) . . . . ?
C63 C2 C3 C4 176.4(3) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C6 C7 C8 C87 -178.2(3) . . . . ?
C10 C9 C8 C7 -1.7(5) . . . . ?
C39 C9 C8 C7 173.7(3) . . . . ?
C10 C9 C8 C87 177.3(3) . . . . ?
C39 C9 C8 C87 -7.4(5) . . . . ?
C69 N74 C73 C72 -1.9(5) . . . . ?
C69 N74 C73 C81 177.1(3) . . . . ?
C7 C8 C87 C92 131.9(4) . . . . ?
C9 C8 C87 C92 -47.0(5) . . . . ?
C7 C8 C87 C88 -46.5(5) . . . . ?
C9 C8 C87 C88 134.6(4) . . . . ?
C65 C66 C71 C70 152.7(4) . . . . ?
C67 C66 C71 C70 -24.0(5) . . . . ?
C65 C66 C71 C72 -25.4(5) . . . . ?
C67 C66 C71 C72 158.0(3) . . . . ?
C2 C3 C4 C13 1.8(5) . . . . ?
C2 C3 C4 S5 -174.7(3) . . . . ?
C6 S5 C4 C3 -141.4(3) . . . . ?
C6 S5 C4 C13 42.1(3) . . . . ?
C67 C68 C63 C64 2.4(5) . . . . ?
C67 C68 C63 C2 -177.1(3) . . . . ?
C1 C2 C63 C64 128.5(4) . . . . ?
C3 C2 C63 C64 -51.3(4) . . . . ?
C1 C2 C63 C68 -52.0(5) . . . . ?
C3 C2 C63 C68 128.2(4) . . . . ?
C1 C14 C13 C4 -5.4(5) . . . . ?
C1 C14 C13 S12 171.5(3) . . . . ?
C3 C4 C13 C14 2.5(5) . . . . ?
S5 C4 C13 C14 179.0(3) . . . . ?
C3 C4 C13 S12 -174.3(3) . . . . ?
S5 C4 C13 S12 2.1(4) . . . . ?
C11 S12 C13 C14 139.1(3) . . . . ?
C11 S12 C13 C4 -44.1(3) . . . . ?
C40 C39 C44 C43 1.1(5) . . . . ?
C9 C39 C44 C43 177.2(3) . . . . ?
N74 C73 C72 C71 2.5(5) . . . . ?
C81 C73 C72 C71 -176.4(3) . . . . ?
C70 C71 C72 C73 -0.6(5) . . . . ?
C66 C71 C72 C73 177.6(3) . . . . ?
C72 C71 C70 C69 -1.9(5) . . . . ?
C66 C71 C70 C69 -180.0(3) . . . . ?
C39 C44 C43 C42 0.2(5) . . . . ?
C41 C42 C43 C44 -1.5(5) . . . . ?
C47 C42 C43 C44 178.0(3) . . . . ?
C63 C68 C67 C66 -1.0(5) . . . . ?
C65 C66 C67 C68 -0.9(5) . . . . ?
C71 C66 C67 C68 175.9(3) . . . . ?
C89 C90 C91 C92 1.4(6) . . . . ?
C95 C90 C91 C92 -175.8(4) . . . . ?
C73 N74 C69 C70 -0.7(5) . . . . ?
C73 N74 C69 C76 -179.5(3) . . . . ?
C71 C70 C69 N74 2.6(5) . . . . ?
C71 C70 C69 C76 -178.7(3) . . . . ?
C92 C87 C88 C89 2.9(6) . . . . ?
C8 C87 C88 C89 -178.6(3) . . . . ?
C88 C87 C92 C91 -3.0(6) . . . . ?
C8 C87 C92 C91 178.5(3) . . . . ?
C90 C91 C92 C87 0.9(6) . . . . ?
C89 C90 C95 C96 34.6(6) . . . . ?
C91 C90 C95 C96 -148.3(4) . . . . ?
C89 C90 C95 C94 -142.8(4) . . . . ?
C91 C90 C95 C94 34.3(6) . . . . ?
C87 C88 C89 C90 -0.7(6) . . . . ?
C91 C90 C89 C88 -1.4(6) . . . . ?
C95 C90 C89 C88 175.8(4) . . . . ?
C49 C48 C47 C46 0.2(6) . . . . ?
C49 C48 C47 C42 -179.5(4) . . . . ?
C43 C42 C47 C46 -143.0(4) . . . . ?
C41 C42 C47 C46 36.6(6) . . . . ?
C43 C42 C47 C48 36.7(6) . . . . ?
C41 C42 C47 C48 -143.8(4) . . . . ?
C16 C15 C20 C19 -2.8(6) . . . . ?
C1 C15 C20 C19 172.1(4) . . . . ?
C85 N86 C81 C82 0.4(6) . . . . ?
C85 N86 C81 C73 179.2(4) . . . . ?
N74 C73 C81 N86 -179.5(3) . . . . ?
C72 C73 C81 N86 -0.5(5) . . . . ?
N74 C73 C81 C82 -0.8(5) . . . . ?
C72 C73 C81 C82 178.2(3) . . . . ?
C67 C66 C65 C64 1.5(5) . . . . ?
C71 C66 C65 C64 -175.3(3) . . . . ?
C45 N50 C49 C48 -1.1(6) . . . . ?
C45 N50 C49 C57 178.0(3) . . . . ?
C47 C48 C49 N50 0.8(6) . . . . ?
C47 C48 C49 C57 -178.3(4) . . . . ?
C43 C42 C41 C40 1.5(6) . . . . ?
C47 C42 C41 C40 -178.0(3) . . . . ?
C42 C41 C40 C39 -0.3(6) . . . . ?
C44 C39 C40 C41 -1.1(5) . . . . ?
C9 C39 C40 C41 -177.2(3) . . . . ?
C20 C15 C16 C17 3.6(6) . . . . ?
C1 C15 C16 C17 -171.3(4) . . . . ?
C49 N50 C45 C46 0.4(5) . . . . ?
C49 N50 C45 C51 180.0(3) . . . . ?
C55 N56 C51 C52 1.7(7) . . . . ?
C55 N56 C51 C45 -178.2(4) . . . . ?
N50 C45 C51 N56 170.4(4) . . . . ?
C46 C45 C51 N56 -10.0(6) . . . . ?
N50 C45 C51 C52 -9.5(6) . . . . ?
C46 C45 C51 C52 170.1(4) . . . . ?
C94 C95 C96 C97 -1.0(6) . . . . ?
C90 C95 C96 C97 -178.5(4) . . . . ?
C93 N98 C97 C96 -1.3(6) . . . . ?
C93 N98 C97 C105 177.5(4) . . . . ?
C95 C96 C97 N98 3.1(6) . . . . ?
C95 C96 C97 C105 -175.8(4) . . . . ?
C19 C18 C23 C24 -28.8(6) . . . . ?
C17 C18 C23 C24 153.6(4) . . . . ?
C19 C18 C23 C22 151.6(4) . . . . ?
C17 C18 C23 C22 -26.0(6) . . . . ?
C66 C65 C64 C63 -0.2(6) . . . . ?
C68 C63 C64 C65 -1.8(5) . . . . ?
C2 C63 C64 C65 177.7(3) . . . . ?
C80 N75 C76 C77 1.9(6) . . . . ?
C80 N75 C76 C69 -178.7(3) . . . . ?
N74 C69 C76 N75 -178.8(3) . . . . ?
C70 C69 C76 N75 2.4(5) . . . . ?
N74 C69 C76 C77 0.6(5) . . . . ?
C70 C69 C76 C77 -178.2(3) . . . . ?
C15 C20 C19 C18 -0.3(6) . . . . ?
C17 C18 C19 C20 2.6(6) . . . . ?
C23 C18 C19 C20 -175.1(4) . . . . ?
C48 C47 C46 C45 -0.9(6) . . . . ?
C42 C47 C46 C45 178.8(4) . . . . ?
N50 C45 C46 C47 0.6(6) . . . . ?
C51 C45 C46 C47 -179.0(4) . . . . ?
C96 C95 C94 C93 -2.5(6) . . . . ?
C90 C95 C94 C93 175.1(4) . . . . ?
C97 N98 C93 C94 -2.5(6) . . . . ?
C97 N98 C93 C99 174.0(4) . . . . ?
C95 C94 C93 N98 4.4(6) . . . . ?
C95 C94 C93 C99 -172.0(4) . . . . ?
N56 C51 C52 C53 0.5(7) . . . . ?
C45 C51 C52 C53 -179.5(4) . . . . ?
N86 C81 C82 C83 -0.5(6) . . . . ?
C73 C81 C82 C83 -179.1(3) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
C19 C18 C17 C16 -1.8(6) . . . . ?
C23 C18 C17 C16 175.9(4) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C18 C23 C24 C25 178.8(4) . . . . ?
C21 N26 C25 C24 -0.4(6) . . . . ?
C21 N26 C25 C33 178.1(3) . . . . ?
C23 C24 C25 N26 1.9(6) . . . . ?
C23 C24 C25 C33 -176.5(4) . . . . ?
C61 N62 C57 C58 -0.6(6) . . . . ?
C61 N62 C57 C49 178.0(4) . . . . ?
N50 C49 C57 N62 166.9(3) . . . . ?
C48 C49 C57 N62 -14.0(6) . . . . ?
N50 C49 C57 C58 -14.5(6) . . . . ?
C48 C49 C57 C58 164.6(4) . . . . ?
C109 N110 C105 C106 2.6(7) . . . . ?
C109 N110 C105 C97 -178.6(4) . . . . ?
N98 C97 C105 N110 172.4(4) . . . . ?
C96 C97 C105 N110 -8.7(6) . . . . ?
N98 C97 C105 C106 -8.7(6) . . . . ?
C96 C97 C105 C106 170.2(4) . . . . ?
C25 N26 C21 C22 -1.3(6) . . . . ?
C25 N26 C21 C27 178.6(3) . . . . ?
N62 C57 C58 C59 0.1(6) . . . . ?
C49 C57 C58 C59 -178.5(4) . . . . ?
C24 C23 C22 C21 0.0(6) . . . . ?
C18 C23 C22 C21 179.6(4) . . . . ?
N26 C21 C22 C23 1.5(6) . . . . ?
C27 C21 C22 C23 -178.5(4) . . . . ?
C57 C58 C59 C60 0.9(7) . . . . ?
C76 N75 C80 C79 -0.6(6) . . . . ?
C81 C82 C83 C84 0.6(6) . . . . ?
C31 N32 C27 C28 -0.1(6) . . . . ?
C31 N32 C27 C21 -179.2(4) . . . . ?
N26 C21 C27 N32 179.6(4) . . . . ?
C22 C21 C27 N32 -0.4(6) . . . . ?
N26 C21 C27 C28 0.5(5) . . . . ?
C22 C21 C27 C28 -179.5(4) . . . . ?
C103 N104 C99 C100 -1.5(8) . . . . ?
C103 N104 C99 C93 175.9(5) . . . . ?
N98 C93 C99 N104 173.6(4) . . . . ?
C94 C93 C99 N104 -9.8(6) . . . . ?
N98 C93 C99 C100 -8.9(6) . . . . ?
C94 C93 C99 C100 167.7(4) . . . . ?
C37 N38 C33 C34 -1.3(7) . . . . ?
C37 N38 C33 C25 178.9(4) . . . . ?
N26 C25 C33 N38 178.3(4) . . . . ?
C24 C25 C33 N38 -3.3(6) . . . . ?
N26 C25 C33 C34 -1.5(6) . . . . ?
C24 C25 C33 C34 176.9(4) . . . . ?
C51 C52 C53 C54 -1.7(7) . . . . ?
C58 C59 C60 C61 -1.3(7) . . . . ?
C82 C83 C84 C85 -0.6(6) . . . . ?
N110 C105 C106 C107 -2.2(7) . . . . ?
C97 C105 C106 C107 179.0(4) . . . . ?
N75 C76 C77 C78 -2.9(6) . . . . ?
C69 C76 C77 C78 177.7(4) . . . . ?
C52 C53 C54 C55 0.7(8) . . . . ?
N38 C33 C34 C35 1.4(7) . . . . ?
C25 C33 C34 C35 -178.9(4) . . . . ?
C81 N86 C85 C84 -0.5(6) . . . . ?
C83 C84 C85 N86 0.6(7) . . . . ?
C57 N62 C61 C60 0.2(7) . . . . ?
C59 C60 C61 N62 0.8(8) . . . . ?
C51 N56 C55 C54 -2.9(9) . . . . ?
C53 C54 C55 N56 1.7(10) . . . . ?
N32 C27 C28 C29 -0.4(6) . . . . ?
C21 C27 C28 C29 178.7(4) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
N104 C99 C100 C101 1.0(7) . . . . ?
C93 C99 C100 C101 -176.2(4) . . . . ?
C109 C108 C107 C106 3.2(9) . . . . ?
C105 C106 C107 C108 -0.9(8) . . . . ?
C33 N38 C37 C36 0.3(8) . . . . ?
C105 N110 C109 C108 0.0(8) . . . . ?
C107 C108 C109 N110 -2.9(9) . . . . ?
C76 C77 C78 C79 2.5(7) . . . . ?
C34 C35 C36 C37 -0.7(8) . . . . ?
N38 C37 C36 C35 0.7(9) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C77 C78 C79 C80 -1.3(8) . . . . ?
N75 C80 C79 C78 0.3(7) . . . . ?
C27 N32 C31 C30 0.5(7) . . . . ?
C99 C100 C101 C102 -0.8(8) . . . . ?
C28 C29 C30 C31 0.0(7) . . . . ?
N32 C31 C30 C29 -0.5(7) . . . . ?
C100 C101 C102 C103 1.1(9) . . . . ?
C99 N104 C103 C102 1.9(10) . . . . ?
C101 C102 C103 N104 -1.7(11) . . . . ?

_refine_diff_density_max         1.951
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.154

_shelxl_version_number           2014-1



