# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_mo_xyz_20190415_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1911862'
loop_
_audit_author_name
_audit_author_address
'Dongfeng Dang'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C42 H30 N4 S)'
_chemical_formula_sum            'C168 H120 N16 S4'
_chemical_formula_weight         2491.07
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.625(8)
_cell_length_b                   22.722(15)
_cell_length_c                   25.663(17)
_cell_angle_alpha                68.685(10)
_cell_angle_beta                 77.508(10)
_cell_angle_gamma                77.406(10)
_cell_volume                     6617(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.001
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2608
_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  0.2109
_diffrn_reflns_av_unetI/netI     0.4857
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            61449
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.520
_diffrn_reflns_theta_min         1.499
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4492
_reflns_number_total             23590
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1687
_refine_ls_number_reflns         23590
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.4359
_refine_ls_R_factor_gt           0.1886
_refine_ls_restrained_S_all      0.910
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1915P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3970
_refine_ls_wR_factor_ref         0.5614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S4-C128
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C128) = Uanis(C127)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C89(H89), C88(H88),
  C110(H110), C111(H111), C114(H114), C115(H115), C116(H116), C117(H117),
 C118(H118), C120(H120), C121(H121), C122(H122), C123(H123), C124(H124),
 C125(H125), C126(H126), C92(H92), C93(H93), C96(H96), C97(H97), C98(H98),
 C99(H99), C100(H100), C102(H102), C103(H103), C104(H104), C105(H105),
 C106(H106), C107(H107), C108(H108), C131(H131), C130(H130), C152(H152),
 C153(H153), C156(H156), C157(H157), C158(H158), C159(H159), C160(H160),
 C162(H162), C163(H163), C164(H164), C165(H165), C166(H166), C167(H167),
 C168(H168), C134(H134), C135(H135), C138(H138), C139(H139), C140(H140),
 C141(H141), C142(H142), C144(H144), C145(H145), C146(H146), C147(H147),
 C148(H148), C149(H149), C150(H150), C68(H68), C69(H69), C72(H72), C73(H73),
 C74(H74), C75(H75), C76(H76), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
  C83(H83), C84(H84), C46(H46), C47(H47), C50(H50), C51(H51), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.7752(4) 0.43083(18) 0.82123(16) 0.0636(14) Uani 1 1 d . . . . .
N2 N 0.7458(11) 0.5069(5) 0.8140(5) 0.056(4) Uani 1 1 d . . . . .
N1 N 0.7563(10) 0.4000(5) 0.8894(5) 0.052(3) Uani 1 1 d . . . . .
N4 N 0.6199(10) 0.8113(5) 0.7141(5) 0.050(3) Uani 1 1 d . . . . .
N3 N 0.7372(11) 0.2145(5) 1.1547(4) 0.052(4) Uani 1 1 d . . . . .
C2 C 0.7209(12) 0.5096(6) 0.8669(5) 0.046(4) Uani 1 1 d . . . . .
C1 C 0.7260(12) 0.4483(6) 0.9106(6) 0.044(4) Uani 1 1 d . . . . .
C6 C 0.7065(12) 0.4434(6) 0.9656(6) 0.042(4) Uani 1 1 d . . . . .
C5 C 0.6847(14) 0.5004(7) 0.9760(6) 0.067(5) Uani 1 1 d . . . . .
H5 H 0.676642 0.498934 1.013330 0.081 Uiso 1 1 calc R . . . .
C4 C 0.6739(13) 0.5603(6) 0.9342(6) 0.059(5) Uani 1 1 d . . . . .
H4 H 0.652868 0.596199 0.945640 0.071 Uiso 1 1 calc R . . . .
C3 C 0.6924(13) 0.5695(6) 0.8779(6) 0.044(4) Uani 1 1 d . . . . .
C25 C 0.6732(12) 0.6309(6) 0.8359(5) 0.038(4) Uani 1 1 d . . . . .
C26 C 0.7005(12) 0.6827(6) 0.8403(5) 0.041(4) Uani 1 1 d . . . . .
H26 H 0.733884 0.677517 0.870932 0.049 Uiso 1 1 calc R . . . .
C27 C 0.6816(12) 0.7428(7) 0.8017(6) 0.044(4) Uani 1 1 d . . . . .
H27 H 0.700034 0.777428 0.806977 0.053 Uiso 1 1 calc R . . . .
C28 C 0.6349(12) 0.7516(6) 0.7550(6) 0.042(4) Uani 1 1 d . . . . .
C29 C 0.6222(12) 0.8181(6) 0.6569(6) 0.042(4) Uani 1 1 d . . . . .
C30 C 0.5574(12) 0.8678(7) 0.6241(6) 0.045(4) Uani 1 1 d . . . . .
H30 H 0.507882 0.895779 0.639968 0.054 Uiso 1 1 calc R . . . .
C31 C 0.5649(14) 0.8766(7) 0.5680(7) 0.059(5) Uani 1 1 d . . . . .
H31 H 0.520717 0.910835 0.545846 0.071 Uiso 1 1 calc R . . . .
C32 C 0.6350(15) 0.8367(8) 0.5445(6) 0.062(5) Uani 1 1 d . . . . .
H32 H 0.637805 0.843029 0.506332 0.075 Uiso 1 1 calc R . . . .
C33 C 0.7015(13) 0.7877(8) 0.5750(7) 0.059(5) Uani 1 1 d . . . . .
H33 H 0.750437 0.760521 0.558012 0.071 Uiso 1 1 calc R . . . .
C34 C 0.6966(13) 0.7777(7) 0.6325(7) 0.054(4) Uani 1 1 d . . . . .
H34 H 0.742845 0.744201 0.654086 0.065 Uiso 1 1 calc R . . . .
C35 C 0.6078(13) 0.8695(6) 0.7275(6) 0.042(4) Uani 1 1 d . . . . .
C36 C 0.6694(12) 0.9154(6) 0.6936(5) 0.044(4) Uani 1 1 d . . . . .
H36 H 0.719227 0.909246 0.662849 0.053 Uiso 1 1 calc R . . . .
C37 C 0.6566(14) 0.9727(7) 0.7057(7) 0.063(5) Uani 1 1 d . . . . .
H37 H 0.697870 1.004642 0.682935 0.075 Uiso 1 1 calc R . . . .
C38 C 0.5829(13) 0.9809(7) 0.7514(7) 0.056(5) Uani 1 1 d . . . . .
H38 H 0.573303 1.018242 0.760153 0.068 Uiso 1 1 calc R . . . .
C39 C 0.5240(13) 0.9327(7) 0.7837(6) 0.056(4) Uani 1 1 d . . . . .
H39 H 0.474046 0.938108 0.814674 0.067 Uiso 1 1 calc R . . . .
C40 C 0.5346(12) 0.8765(6) 0.7728(6) 0.045(4) Uani 1 1 d . . . . .
H40 H 0.493162 0.844640 0.795667 0.054 Uiso 1 1 calc R . . . .
C41 C 0.6024(12) 0.7007(6) 0.7504(6) 0.044(4) Uani 1 1 d . . . . .
H41 H 0.565398 0.706031 0.720972 0.053 Uiso 1 1 calc R . . . .
C42 C 0.6246(12) 0.6419(6) 0.7895(6) 0.048(4) Uani 1 1 d . . . . .
H42 H 0.605867 0.607094 0.784518 0.057 Uiso 1 1 calc R . . . .
C7 C 0.7104(12) 0.3827(6) 1.0125(5) 0.038(4) Uani 1 1 d . . . . .
C8 C 0.7916(12) 0.3294(6) 1.0118(6) 0.047(4) Uani 1 1 d . . . . .
H8 H 0.841385 0.331625 0.978815 0.056 Uiso 1 1 calc R . . . .
C9 C 0.8003(12) 0.2755(6) 1.0566(6) 0.045(4) Uani 1 1 d . . . . .
H9 H 0.855896 0.241637 1.054458 0.054 Uiso 1 1 calc R . . . .
C10 C 0.7263(13) 0.2703(6) 1.1063(6) 0.041(4) Uani 1 1 d . . . . .
C11 C 0.7313(11) 0.2230(6) 1.2068(6) 0.041(4) Uani 1 1 d . . . . .
C12 C 0.6890(13) 0.1812(7) 1.2579(6) 0.065(5) Uani 1 1 d . . . . .
H12 H 0.663028 0.145467 1.258994 0.077 Uiso 1 1 calc R . . . .
C13 C 0.6859(15) 0.1933(11) 1.3068(7) 0.088(7) Uani 1 1 d . . . . .
H13 H 0.658838 0.164167 1.340722 0.106 Uiso 1 1 calc R . . . .
C14 C 0.7192(15) 0.2441(10) 1.3090(8) 0.076(6) Uani 1 1 d . . . . .
H14 H 0.712967 0.250695 1.343293 0.092 Uiso 1 1 calc R . . . .
C15 C 0.7621(15) 0.2855(9) 1.2603(8) 0.077(6) Uani 1 1 d . . . . .
H15 H 0.785680 0.321100 1.261163 0.092 Uiso 1 1 calc R . . . .
C16 C 0.7719(12) 0.2758(7) 1.2086(6) 0.058(5) Uani 1 1 d . . . . .
H16 H 0.804732 0.303746 1.175588 0.070 Uiso 1 1 calc R . . . .
C17 C 0.7613(12) 0.1527(6) 1.1501(6) 0.039(4) Uani 1 1 d . . . . .
C18 C 0.7167(13) 0.1412(7) 1.1116(6) 0.055(4) Uani 1 1 d . . . . .
H18 H 0.672161 0.173813 1.088281 0.066 Uiso 1 1 calc R . . . .
C19 C 0.7386(15) 0.0803(8) 1.1075(7) 0.070(5) Uani 1 1 d . . . . .
H19 H 0.705594 0.071929 1.082430 0.084 Uiso 1 1 calc R . . . .
C20 C 0.8061(19) 0.0335(9) 1.1389(8) 0.087(7) Uani 1 1 d . . . . .
H20 H 0.822757 -0.006643 1.134647 0.104 Uiso 1 1 calc R . . . .
C21 C 0.8494(17) 0.0457(8) 1.1769(9) 0.092(7) Uani 1 1 d . . . . .
H21 H 0.892421 0.012536 1.200642 0.110 Uiso 1 1 calc R . . . .
C22 C 0.8318(14) 0.1063(7) 1.1815(6) 0.064(5) Uani 1 1 d . . . . .
H22 H 0.867487 0.114730 1.205566 0.077 Uiso 1 1 calc R . . . .
C23 C 0.6440(12) 0.3193(6) 1.1067(6) 0.048(4) Uani 1 1 d . . . . .
H23 H 0.590903 0.315483 1.138629 0.058 Uiso 1 1 calc R . . . .
C24 C 0.6367(12) 0.3736(6) 1.0622(6) 0.048(4) Uani 1 1 d . . . . .
H24 H 0.579574 0.406473 1.064928 0.058 Uiso 1 1 calc R . . . .
S3 S 0.7873(5) 0.58252(19) 0.67317(17) 0.0838(18) Uani 1 1 d . . . . .
N10 N 0.8102(11) 0.5077(5) 0.6812(5) 0.056(4) Uani 1 1 d . . . . .
N9 N 0.7901(11) 0.6131(5) 0.6070(5) 0.063(4) Uani 1 1 d . . . . .
N12 N 0.8640(10) 0.2010(5) 0.7866(4) 0.043(3) Uani 1 1 d . . . . .
N11 N 0.7614(10) 0.8004(5) 0.3446(5) 0.046(3) Uani 1 1 d . . . . .
C86 C 0.8230(11) 0.5034(6) 0.6297(5) 0.042(4) Uani 1 1 d . . . . .
C85 C 0.8088(13) 0.5643(6) 0.5860(6) 0.051(4) Uani 1 1 d . . . . .
C90 C 0.8166(13) 0.5697(6) 0.5293(6) 0.048(4) Uani 1 1 d . . . . .
C89 C 0.8373(12) 0.5118(6) 0.5185(6) 0.047(4) Uani 1 1 d . . . . .
H89 H 0.845937 0.513381 0.481098 0.056 Uiso 1 1 calc R . . . .
C88 C 0.8459(12) 0.4521(6) 0.5604(5) 0.051(4) Uani 1 1 d . . . . .
H88 H 0.854607 0.415880 0.550124 0.061 Uiso 1 1 calc R . . . .
C87 C 0.8419(11) 0.4445(6) 0.6164(6) 0.038(4) Uani 1 1 d . . . . .
C109 C 0.8506(11) 0.3824(6) 0.6602(5) 0.036(4) Uani 1 1 d . . . . .
C110 C 0.8033(11) 0.3338(6) 0.6571(5) 0.039(4) Uani 1 1 d . . . . .
H110 H 0.767014 0.341867 0.626728 0.046 Uiso 1 1 calc R . . . .
C111 C 0.8093(11) 0.2747(6) 0.6977(6) 0.043(4) Uani 1 1 d . . . . .
H111 H 0.777138 0.243326 0.694345 0.052 Uiso 1 1 calc R . . . .
C112 C 0.8620(12) 0.2606(6) 0.7435(6) 0.039(4) Uani 1 1 d . . . . .
C113 C 0.8616(12) 0.1943(7) 0.8432(6) 0.043(4) Uani 1 1 d . . . . .
C114 C 0.9141(12) 0.1428(7) 0.8802(6) 0.048(4) Uani 1 1 d . . . . .
H114 H 0.957068 0.110754 0.867066 0.057 Uiso 1 1 calc R . . . .
C115 C 0.9066(14) 0.1360(7) 0.9350(6) 0.058(5) Uani 1 1 d . . . . .
H115 H 0.944784 0.099914 0.958673 0.070 Uiso 1 1 calc R . . . .
C116 C 0.8439(15) 0.1810(8) 0.9563(6) 0.060(5) Uani 1 1 d . . . . .
H116 H 0.836879 0.175386 0.994543 0.073 Uiso 1 1 calc R . . . .
C117 C 0.7915(13) 0.2346(8) 0.9210(6) 0.057(5) Uani 1 1 d . . . . .
H117 H 0.751842 0.266843 0.934720 0.068 Uiso 1 1 calc R . . . .
C118 C 0.7967(13) 0.2413(6) 0.8660(6) 0.050(4) Uani 1 1 d . . . . .
H118 H 0.757178 0.277129 0.842820 0.060 Uiso 1 1 calc R . . . .
C119 C 0.8717(12) 0.1451(6) 0.7722(5) 0.040(4) Uani 1 1 d . . . . .
C120 C 0.9435(12) 0.1357(6) 0.7274(6) 0.046(4) Uani 1 1 d . . . . .
H120 H 0.985781 0.167205 0.704678 0.055 Uiso 1 1 calc R . . . .
C121 C 0.9550(14) 0.0805(8) 0.7148(6) 0.059(5) Uani 1 1 d . . . . .
H121 H 1.004100 0.075448 0.683428 0.070 Uiso 1 1 calc R . . . .
C122 C 0.8944(13) 0.0326(7) 0.7482(6) 0.060(5) Uani 1 1 d . . . . .
H122 H 0.903154 -0.005123 0.740282 0.072 Uiso 1 1 calc R . . . .
C123 C 0.8213(14) 0.0422(7) 0.7931(6) 0.057(5) Uani 1 1 d . . . . .
H123 H 0.778685 0.010877 0.815739 0.069 Uiso 1 1 calc R . . . .
C124 C 0.8095(12) 0.0999(6) 0.8057(5) 0.046(4) Uani 1 1 d . . . . .
H124 H 0.759709 0.106196 0.836405 0.055 Uiso 1 1 calc R . . . .
C125 C 0.9118(12) 0.3086(7) 0.7462(6) 0.046(4) Uani 1 1 d . . . . .
H125 H 0.949868 0.300429 0.775990 0.055 Uiso 1 1 calc R . . . .
C126 C 0.9047(11) 0.3673(6) 0.7055(5) 0.039(4) Uani 1 1 d . . . . .
H126 H 0.937819 0.398466 0.708412 0.047 Uiso 1 1 calc R . . . .
C91 C 0.8025(12) 0.6313(6) 0.4826(5) 0.038(4) Uani 1 1 d . . . . .
C92 C 0.8745(12) 0.6392(6) 0.4326(5) 0.040(4) Uani 1 1 d . . . . .
H92 H 0.932652 0.607013 0.429262 0.048 Uiso 1 1 calc R . . . .
C93 C 0.8596(12) 0.6950(6) 0.3875(5) 0.042(4) Uani 1 1 d . . . . .
H93 H 0.907811 0.699344 0.353777 0.050 Uiso 1 1 calc R . . . .
C94 C 0.7766(13) 0.7440(7) 0.3906(5) 0.046(4) Uani 1 1 d . . . . .
C95 C 0.7404(12) 0.8619(6) 0.3537(6) 0.040(4) Uani 1 1 d . . . . .
C96 C 0.7958(13) 0.8721(7) 0.3891(6) 0.049(4) Uani 1 1 d . . . . .
H96 H 0.846350 0.839419 0.408246 0.059 Uiso 1 1 calc R . . . .
C97 C 0.7763(14) 0.9318(8) 0.3964(6) 0.061(5) Uani 1 1 d . . . . .
H97 H 0.813029 0.938575 0.421004 0.074 Uiso 1 1 calc R . . . .
C98 C 0.7021(16) 0.9812(7) 0.3670(7) 0.071(5) Uani 1 1 d . . . . .
H98 H 0.689871 1.021502 0.370563 0.086 Uiso 1 1 calc R . . . .
C99 C 0.6478(15) 0.9682(8) 0.3325(7) 0.071(5) Uani 1 1 d . . . . .
H99 H 0.597628 1.000563 0.312634 0.085 Uiso 1 1 calc R . . . .
C100 C 0.6647(13) 0.9096(7) 0.3263(6) 0.054(4) Uani 1 1 d . . . . .
H100 H 0.624826 0.902032 0.303460 0.064 Uiso 1 1 calc R . . . .
C101 C 0.7766(11) 0.7976(6) 0.2904(5) 0.038(4) Uani 1 1 d . . . . .
C102 C 0.7557(12) 0.7430(7) 0.2835(6) 0.047(4) Uani 1 1 d . . . . .
H102 H 0.728554 0.710378 0.314491 0.057 Uiso 1 1 calc R . . . .
C103 C 0.7765(15) 0.7384(8) 0.2291(8) 0.074(6) Uani 1 1 d . . . . .
H103 H 0.769677 0.700919 0.224125 0.089 Uiso 1 1 calc R . . . .
C104 C 0.8056(14) 0.7873(9) 0.1851(6) 0.065(5) Uani 1 1 d . . . . .
H104 H 0.812392 0.784828 0.149055 0.078 Uiso 1 1 calc R . . . .
C105 C 0.8269(13) 0.8431(8) 0.1901(6) 0.060(5) Uani 1 1 d . . . . .
H105 H 0.850793 0.876306 0.158533 0.072 Uiso 1 1 calc R . . . .
C106 C 0.8111(11) 0.8463(7) 0.2430(6) 0.049(4) Uani 1 1 d . . . . .
H106 H 0.823995 0.882813 0.247439 0.059 Uiso 1 1 calc R . . . .
C107 C 0.7103(11) 0.7373(6) 0.4426(5) 0.041(4) Uani 1 1 d . . . . .
H107 H 0.656405 0.770799 0.447428 0.049 Uiso 1 1 calc R . . . .
C108 C 0.7244(12) 0.6812(6) 0.4869(6) 0.044(4) Uani 1 1 d . . . . .
H108 H 0.678327 0.677389 0.521171 0.053 Uiso 1 1 calc R . . . .
S4 S 0.9940(5) 0.57411(18) 0.92870(16) 0.0829(18) Uani 1 1 d D . . . .
N14 N 1.0207(11) 0.4997(5) 0.9353(4) 0.056(4) Uani 1 1 d . . . . .
N13 N 0.9962(11) 0.6052(5) 0.8618(4) 0.058(4) Uani 1 1 d . . . . .
N16 N 1.1302(10) 0.1933(5) 1.0349(4) 0.045(3) Uani 1 1 d . . . . .
N15 N 1.0015(9) 0.7930(5) 0.5976(4) 0.040(3) Uani 1 1 d . . . . .
C128 C 1.0309(11) 0.4976(5) 0.8853(5) 0.038(3) Uani 1 1 d D . . . .
C127 C 1.0160(11) 0.5560(6) 0.8414(5) 0.038(3) Uani 1 1 d . . . . .
C132 C 1.0282(12) 0.5648(6) 0.7851(5) 0.039(4) Uani 1 1 d . . . . .
C131 C 1.0482(12) 0.5070(6) 0.7741(5) 0.046(4) Uani 1 1 d . . . . .
H131 H 1.050632 0.508829 0.737101 0.055 Uiso 1 1 calc R . . . .
C130 C 1.0650(11) 0.4462(6) 0.8158(5) 0.043(4) Uani 1 1 d . . . . .
H130 H 1.080286 0.410078 0.804840 0.052 Uiso 1 1 calc R . . . .
C129 C 1.0597(11) 0.4386(6) 0.8702(5) 0.040(4) Uani 1 1 d . . . . .
C151 C 1.0805(12) 0.3742(6) 0.9126(5) 0.039(4) Uani 1 1 d . . . . .
C152 C 1.0460(11) 0.3214(6) 0.9094(5) 0.038(4) Uani 1 1 d . . . . .
H152 H 1.009246 0.326750 0.879861 0.045 Uiso 1 1 calc R . . . .
C153 C 1.0649(11) 0.2618(6) 0.9488(5) 0.042(4) Uani 1 1 d . . . . .
H153 H 1.043636 0.227111 0.944885 0.050 Uiso 1 1 calc R . . . .
C154 C 1.1143(12) 0.2533(6) 0.9931(6) 0.037(4) Uani 1 1 d . . . . .
C155 C 1.1392(13) 0.1355(6) 1.0203(6) 0.044(4) Uani 1 1 d . . . . .
C156 C 1.2111(12) 0.1279(6) 0.9742(5) 0.041(4) Uani 1 1 d . . . . .
H156 H 1.252285 0.159851 0.951232 0.049 Uiso 1 1 calc R . . . .
C157 C 1.2214(12) 0.0732(7) 0.9623(6) 0.055(4) Uani 1 1 d . . . . .
H157 H 1.270803 0.066898 0.931531 0.066 Uiso 1 1 calc R . . . .
C158 C 1.1581(14) 0.0272(7) 0.9964(7) 0.062(5) Uani 1 1 d . . . . .
H158 H 1.165179 -0.010511 0.988658 0.074 Uiso 1 1 calc R . . . .
C159 C 1.0845(13) 0.0366(7) 1.0417(6) 0.052(4) Uani 1 1 d . . . . .
H159 H 1.042158 0.005147 1.064427 0.063 Uiso 1 1 calc R . . . .
C160 C 1.0733(12) 0.0911(6) 1.0534(6) 0.048(4) Uani 1 1 d . . . . .
H160 H 1.021818 0.098322 1.083231 0.058 Uiso 1 1 calc R . . . .
C161 C 1.1226(12) 0.1867(6) 1.0920(6) 0.037(4) Uani 1 1 d . . . . .
C162 C 1.1850(13) 0.1351(6) 1.1261(6) 0.050(4) Uani 1 1 d . . . . .
H162 H 1.231841 0.105588 1.110996 0.060 Uiso 1 1 calc R . . . .
C163 C 1.1776(13) 0.1276(6) 1.1822(6) 0.047(4) Uani 1 1 d . . . . .
H163 H 1.219291 0.092855 1.205298 0.056 Uiso 1 1 calc R . . . .
C164 C 1.1091(14) 0.1712(7) 1.2042(6) 0.055(5) Uani 1 1 d . . . . .
H164 H 1.101271 0.164339 1.242786 0.066 Uiso 1 1 calc R . . . .
C165 C 1.0525(12) 0.2240(7) 1.1710(6) 0.049(4) Uani 1 1 d . . . . .
H165 H 1.011499 0.255534 1.185447 0.058 Uiso 1 1 calc R . . . .
C166 C 1.0569(11) 0.2300(6) 1.1162(6) 0.043(4) Uani 1 1 d . . . . .
H166 H 1.013920 0.264720 1.093839 0.051 Uiso 1 1 calc R . . . .
C167 C 1.1546(12) 0.3056(6) 0.9956(6) 0.046(4) Uani 1 1 d . . . . .
H167 H 1.194396 0.299294 1.024207 0.055 Uiso 1 1 calc R . . . .
C168 C 1.1361(11) 0.3647(6) 0.9569(5) 0.040(4) Uani 1 1 d . . . . .
H168 H 1.160590 0.398914 0.959972 0.048 Uiso 1 1 calc R . . . .
C133 C 1.0211(12) 0.6245(6) 0.7388(5) 0.036(4) Uani 1 1 d . . . . .
C134 C 0.9428(12) 0.6751(6) 0.7418(5) 0.044(4) Uani 1 1 d . . . . .
H134 H 0.893537 0.672317 0.774979 0.053 Uiso 1 1 calc R . . . .
C135 C 0.9359(11) 0.7309(6) 0.6959(5) 0.038(4) Uani 1 1 d . . . . .
H135 H 0.880634 0.764782 0.698350 0.045 Uiso 1 1 calc R . . . .
C136 C 1.0124(12) 0.7376(6) 0.6445(6) 0.040(4) Uani 1 1 d . . . . .
C137 C 0.9841(12) 0.8545(6) 0.6046(6) 0.041(4) Uani 1 1 d . . . . .
C138 C 1.0355(12) 0.8626(6) 0.6423(6) 0.044(4) Uani 1 1 d . . . . .
H138 H 1.078497 0.827960 0.664730 0.052 Uiso 1 1 calc R . . . .
C139 C 1.0243(15) 0.9220(8) 0.6474(7) 0.065(5) Uani 1 1 d . . . . .
H139 H 1.061294 0.927771 0.672367 0.078 Uiso 1 1 calc R . . . .
C140 C 0.9567(15) 0.9739(8) 0.6147(7) 0.068(5) Uani 1 1 d . . . . .
H140 H 0.950756 1.014424 0.617004 0.082 Uiso 1 1 calc R . . . .
C141 C 0.9006(15) 0.9645(7) 0.5800(7) 0.071(5) Uani 1 1 d . . . . .
H141 H 0.851641 0.997829 0.560363 0.085 Uiso 1 1 calc R . . . .
C142 C 0.9163(13) 0.9042(7) 0.5737(6) 0.060(5) Uani 1 1 d . . . . .
H142 H 0.880400 0.898207 0.548333 0.072 Uiso 1 1 calc R . . . .
C143 C 1.0154(12) 0.7870(7) 0.5445(5) 0.039(4) Uani 1 1 d . . . . .
C144 C 1.0579(11) 0.8331(7) 0.4959(6) 0.049(4) Uani 1 1 d . . . . .
H144 H 1.075545 0.869763 0.498073 0.059 Uiso 1 1 calc R . . . .
C145 C 1.0731(13) 0.8233(9) 0.4448(7) 0.070(5) Uani 1 1 d . . . . .
H145 H 1.103151 0.853651 0.412636 0.083 Uiso 1 1 calc R . . . .
C146 C 1.0468(14) 0.7722(10) 0.4392(7) 0.067(5) Uani 1 1 d . . . . .
H146 H 1.058390 0.767270 0.403923 0.080 Uiso 1 1 calc R . . . .
C147 C 1.0035(14) 0.7284(8) 0.4852(8) 0.065(5) Uani 1 1 d . . . . .
H147 H 0.983561 0.692986 0.481957 0.078 Uiso 1 1 calc R . . . .
C148 C 0.9888(13) 0.7355(7) 0.5367(7) 0.060(5) Uani 1 1 d . . . . .
H148 H 0.959309 0.704164 0.568148 0.072 Uiso 1 1 calc R . . . .
C149 C 1.0931(13) 0.6862(6) 0.6428(6) 0.048(4) Uani 1 1 d . . . . .
H149 H 1.144029 0.688631 0.610243 0.058 Uiso 1 1 calc R . . . .
C150 C 1.0985(13) 0.6313(6) 0.6892(6) 0.051(4) Uani 1 1 d . . . . .
H150 H 1.154983 0.597693 0.687763 0.062 Uiso 1 1 calc R . . . .
S2 S 0.1783(4) 0.4567(2) 0.65085(18) 0.0697(14) Uani 1 1 d . . . . .
N8 N 0.4832(10) 0.2058(6) 0.9060(5) 0.054(4) Uani 1 1 d . . . . .
N7 N 0.3767(11) 0.8023(5) 0.4648(5) 0.055(4) Uani 1 1 d . . . . .
N5 N 0.2420(14) 0.5212(5) 0.6211(5) 0.072(4) Uani 1 1 d . . . . .
N6 N 0.2608(11) 0.4135(5) 0.6943(5) 0.059(4) Uani 1 1 d . . . . .
C43 C 0.3299(13) 0.5116(8) 0.6443(6) 0.051(4) Uani 1 1 d . . . . .
C44 C 0.3399(15) 0.4500(7) 0.6878(7) 0.058(5) Uani 1 1 d . . . . .
C45 C 0.4295(14) 0.4292(7) 0.7173(7) 0.055(5) Uani 1 1 d . . . . .
C67 C 0.4379(13) 0.3702(6) 0.7658(6) 0.049(4) Uani 1 1 d . . . . .
C68 C 0.5327(13) 0.3258(7) 0.7659(6) 0.056(4) Uani 1 1 d . . . . .
H68 H 0.587363 0.332766 0.734506 0.067 Uiso 1 1 calc R . . . .
C69 C 0.5461(13) 0.2717(7) 0.8119(7) 0.056(4) Uani 1 1 d . . . . .
H69 H 0.610249 0.242319 0.811756 0.067 Uiso 1 1 calc R . . . .
C70 C 0.4656(14) 0.2605(7) 0.8582(6) 0.054(4) Uani 1 1 d . . . . .
C71 C 0.5068(12) 0.1443(7) 0.9007(6) 0.045(4) Uani 1 1 d . . . . .
C72 C 0.4608(13) 0.1329(7) 0.8633(6) 0.050(4) Uani 1 1 d . . . . .
H72 H 0.414746 0.165890 0.841238 0.060 Uiso 1 1 calc R . . . .
C73 C 0.4806(14) 0.0718(8) 0.8567(7) 0.065(5) Uani 1 1 d . . . . .
H73 H 0.449217 0.064766 0.830292 0.078 Uiso 1 1 calc R . . . .
C74 C 0.5471(15) 0.0234(8) 0.8904(8) 0.075(6) Uani 1 1 d . . . . .
H74 H 0.558231 -0.017894 0.888937 0.090 Uiso 1 1 calc R . . . .
C75 C 0.5988(17) 0.0377(8) 0.9275(8) 0.084(6) Uani 1 1 d . . . . .
H75 H 0.648481 0.006009 0.948327 0.101 Uiso 1 1 calc R . . . .
C76 C 0.5773(13) 0.0964(7) 0.9334(6) 0.058(5) Uani 1 1 d . . . . .
H76 H 0.609541 0.104384 0.958974 0.070 Uiso 1 1 calc R . . . .
C77 C 0.4767(12) 0.2167(7) 0.9571(6) 0.050(4) Uani 1 1 d . . . . .
C78 C 0.5100(12) 0.2733(7) 0.9545(7) 0.054(4) Uani 1 1 d . . . . .
H78 H 0.535945 0.302090 0.920024 0.065 Uiso 1 1 calc R . . . .
C79 C 0.5030(14) 0.2845(8) 1.0037(8) 0.071(5) Uani 1 1 d . . . . .
H79 H 0.523202 0.322199 1.002004 0.085 Uiso 1 1 calc R . . . .
C80 C 0.4674(15) 0.2429(10) 1.0560(8) 0.077(6) Uani 1 1 d . . . . .
H80 H 0.463595 0.251584 1.089188 0.092 Uiso 1 1 calc R . . . .
C81 C 0.4374(13) 0.1872(10) 1.0566(7) 0.078(6) Uani 1 1 d . . . . .
H81 H 0.412267 0.158318 1.091233 0.094 Uiso 1 1 calc R . . . .
C82 C 0.4433(13) 0.1729(8) 1.0082(6) 0.065(5) Uani 1 1 d . . . . .
H82 H 0.425122 0.134616 1.010011 0.079 Uiso 1 1 calc R . . . .
C83 C 0.3693(13) 0.3044(7) 0.8560(6) 0.055(4) Uani 1 1 d . . . . .
H83 H 0.312186 0.295380 0.886074 0.066 Uiso 1 1 calc R . . . .
C84 C 0.3550(13) 0.3585(7) 0.8131(6) 0.057(5) Uani 1 1 d . . . . .
H84 H 0.291484 0.388089 0.814260 0.069 Uiso 1 1 calc R . . . .
C46 C 0.5024(15) 0.4684(8) 0.6975(8) 0.086(6) Uani 1 1 d . . . . .
H46 H 0.569168 0.454570 0.711201 0.104 Uiso 1 1 calc R . . . .
C47 C 0.4863(14) 0.5308(7) 0.6566(7) 0.065(5) Uani 1 1 d . . . . .
H47 H 0.540920 0.555801 0.648577 0.077 Uiso 1 1 calc R . . . .
C48 C 0.4017(12) 0.5562(7) 0.6292(6) 0.047(4) Uani 1 1 d . . . . .
C49 C 0.3873(12) 0.6193(6) 0.5893(6) 0.038(4) Uani 1 1 d . . . . .
C50 C 0.4356(13) 0.6647(7) 0.5930(6) 0.054(4) Uani 1 1 d . . . . .
H50 H 0.473540 0.654513 0.623157 0.065 Uiso 1 1 calc R . . . .
C51 C 0.4314(13) 0.7251(7) 0.5543(6) 0.056(4) Uani 1 1 d . . . . .
H51 H 0.465170 0.755223 0.558507 0.067 Uiso 1 1 calc R . . . .
C52 C 0.3758(12) 0.7408(6) 0.5085(6) 0.045(4) Uani 1 1 d . . . . .
C53 C 0.3635(12) 0.8588(6) 0.4782(6) 0.037(4) Uani 1 1 d . . . . .
C54 C 0.2915(12) 0.8653(7) 0.5244(6) 0.050(4) Uani 1 1 d . . . . .
H54 H 0.253052 0.832347 0.547987 0.060 Uiso 1 1 calc R . . . .
C55 C 0.2765(13) 0.9229(8) 0.5355(6) 0.058(5) Uani 1 1 d . . . . .
H55 H 0.229004 0.927416 0.567493 0.070 Uiso 1 1 calc R . . . .
C56 C 0.3313(14) 0.9737(8) 0.4997(7) 0.063(5) Uani 1 1 d . . . . .
H56 H 0.318525 1.012241 0.506652 0.076 Uiso 1 1 calc R . . . .
C57 C 0.4043(14) 0.9653(7) 0.4540(6) 0.059(5) Uani 1 1 d . . . . .
H57 H 0.442707 0.998115 0.430138 0.071 Uiso 1 1 calc R . . . .
C58 C 0.4218(13) 0.9063(7) 0.4428(6) 0.053(4) Uani 1 1 d . . . . .
H58 H 0.471882 0.900420 0.412064 0.063 Uiso 1 1 calc R . . . .
C59 C 0.3923(13) 0.8037(7) 0.4079(6) 0.051(4) Uani 1 1 d . . . . .
C60 C 0.3346(14) 0.8532(7) 0.3700(6) 0.064(5) Uani 1 1 d . . . . .
H60 H 0.285493 0.884510 0.381881 0.077 Uiso 1 1 calc R . . . .
C61 C 0.3499(17) 0.8561(9) 0.3154(8) 0.077(6) Uani 1 1 d . . . . .
H61 H 0.313801 0.890864 0.289511 0.093 Uiso 1 1 calc R . . . .
C62 C 0.416(2) 0.8096(12) 0.2974(7) 0.101(9) Uani 1 1 d . . . . .
H62 H 0.422388 0.811860 0.259947 0.122 Uiso 1 1 calc R . . . .
C63 C 0.4758(15) 0.7582(10) 0.3344(9) 0.079(6) Uani 1 1 d . . . . .
H63 H 0.521981 0.726575 0.321846 0.095 Uiso 1 1 calc R . . . .
C64 C 0.4646(14) 0.7552(8) 0.3910(7) 0.066(5) Uani 1 1 d . . . . .
H64 H 0.503980 0.722042 0.416605 0.079 Uiso 1 1 calc R . . . .
C65 C 0.3240(12) 0.6946(7) 0.5056(6) 0.046(4) Uani 1 1 d . . . . .
H65 H 0.285754 0.703476 0.475812 0.055 Uiso 1 1 calc R . . . .
C66 C 0.3292(12) 0.6368(6) 0.5462(6) 0.051(4) Uani 1 1 d . . . . .
H66 H 0.290624 0.607212 0.544393 0.061 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 1.635(10) . ?
S1 N1 1.615(11) . ?
N2 C2 1.345(15) . ?
N1 C1 1.342(15) . ?
N4 C28 1.385(15) . ?
N4 C29 1.414(16) . ?
N4 C35 1.452(16) . ?
N3 C10 1.422(15) . ?
N3 C11 1.404(16) . ?
N3 C17 1.413(16) . ?
C2 C1 1.435(17) . ?
C2 C3 1.445(17) . ?
C1 C6 1.348(17) . ?
C6 C5 1.374(18) . ?
C6 C7 1.464(17) . ?
C5 C4 1.394(18) . ?
C4 C3 1.357(18) . ?
C3 C25 1.429(17) . ?
C25 C26 1.343(16) . ?
C25 C42 1.374(18) . ?
C26 C27 1.370(16) . ?
C27 C28 1.379(18) . ?
C28 C41 1.358(17) . ?
C29 C30 1.363(18) . ?
C29 C34 1.381(18) . ?
C30 C31 1.364(18) . ?
C31 C32 1.34(2) . ?
C32 C33 1.34(2) . ?
C33 C34 1.400(19) . ?
C35 C36 1.362(18) . ?
C35 C40 1.355(18) . ?
C36 C37 1.413(18) . ?
C37 C38 1.374(19) . ?
C38 C39 1.368(19) . ?
C39 C40 1.375(17) . ?
C41 C42 1.363(16) . ?
C7 C8 1.408(17) . ?
C7 C24 1.384(17) . ?
C8 C9 1.346(17) . ?
C9 C10 1.391(18) . ?
C10 C23 1.350(17) . ?
C11 C12 1.386(18) . ?
C11 C16 1.421(18) . ?
C12 C13 1.37(2) . ?
C13 C14 1.33(2) . ?
C14 C15 1.35(2) . ?
C15 C16 1.40(2) . ?
C17 C18 1.360(18) . ?
C17 C22 1.357(18) . ?
C18 C19 1.390(19) . ?
C19 C20 1.34(2) . ?
C20 C21 1.35(2) . ?
C21 C22 1.39(2) . ?
C23 C24 1.343(17) . ?
S3 N10 1.605(10) . ?
S3 N9 1.578(11) . ?
N10 C86 1.331(15) . ?
N9 C85 1.356(16) . ?
N12 C112 1.401(15) . ?
N12 C113 1.398(16) . ?
N12 C119 1.424(15) . ?
N11 C94 1.401(15) . ?
N11 C95 1.459(16) . ?
N11 C101 1.384(15) . ?
C86 C85 1.435(17) . ?
C86 C87 1.456(16) . ?
C85 C90 1.400(18) . ?
C90 C89 1.399(17) . ?
C90 C91 1.481(17) . ?
C89 C88 1.391(16) . ?
C88 C87 1.376(17) . ?
C87 C109 1.449(16) . ?
C109 C110 1.397(17) . ?
C109 C126 1.373(17) . ?
C110 C111 1.367(16) . ?
C111 C112 1.378(18) . ?
C112 C125 1.403(17) . ?
C113 C114 1.356(18) . ?
C113 C118 1.422(18) . ?
C114 C115 1.342(18) . ?
C115 C116 1.356(19) . ?
C116 C117 1.36(2) . ?
C117 C118 1.350(18) . ?
C119 C120 1.354(18) . ?
C119 C124 1.353(17) . ?
C120 C121 1.377(17) . ?
C121 C122 1.380(19) . ?
C122 C123 1.364(19) . ?
C123 C124 1.431(18) . ?
C125 C126 1.361(16) . ?
C91 C92 1.380(17) . ?
C91 C108 1.351(17) . ?
C92 C93 1.381(16) . ?
C93 C94 1.366(17) . ?
C94 C107 1.388(17) . ?
C95 C96 1.364(18) . ?
C95 C100 1.366(18) . ?
C96 C97 1.399(18) . ?
C97 C98 1.39(2) . ?
C98 C99 1.37(2) . ?
C99 C100 1.365(19) . ?
C101 C102 1.400(17) . ?
C101 C106 1.377(17) . ?
C102 C103 1.40(2) . ?
C103 C104 1.32(2) . ?
C104 C105 1.41(2) . ?
C105 C106 1.355(18) . ?
C107 C108 1.372(16) . ?
S4 N14 1.602(10) . ?
S4 N13 1.599(11) . ?
N14 C128 1.281(14) . ?
N13 C127 1.353(15) . ?
N16 C154 1.400(15) . ?
N16 C155 1.465(16) . ?
N16 C161 1.403(15) . ?
N15 C136 1.396(15) . ?
N15 C137 1.439(15) . ?
N15 C143 1.386(15) . ?
C128 C127 1.400(16) . ?
C128 C129 1.477(16) . ?
C127 C132 1.363(17) . ?
C132 C131 1.399(16) . ?
C132 C133 1.443(17) . ?
C131 C130 1.413(17) . ?
C130 C129 1.331(16) . ?
C129 C151 1.481(16) . ?
C151 C152 1.398(17) . ?
C151 C168 1.390(17) . ?
C152 C153 1.371(16) . ?
C153 C154 1.346(17) . ?
C154 C167 1.417(16) . ?
C155 C156 1.368(18) . ?
C155 C160 1.368(18) . ?
C156 C157 1.357(17) . ?
C157 C158 1.376(19) . ?
C158 C159 1.373(19) . ?
C159 C160 1.349(17) . ?
C161 C162 1.382(18) . ?
C161 C166 1.380(17) . ?
C162 C163 1.373(17) . ?
C163 C164 1.368(18) . ?
C164 C165 1.350(19) . ?
C165 C166 1.354(17) . ?
C167 C168 1.356(16) . ?
C133 C134 1.358(17) . ?
C133 C150 1.407(18) . ?
C134 C135 1.383(16) . ?
C135 C136 1.436(17) . ?
C136 C149 1.379(17) . ?
C137 C138 1.358(18) . ?
C137 C142 1.364(18) . ?
C138 C139 1.376(18) . ?
C139 C140 1.40(2) . ?
C140 C141 1.35(2) . ?
C141 C142 1.404(19) . ?
C143 C144 1.395(17) . ?
C143 C148 1.376(18) . ?
C144 C145 1.376(19) . ?
C145 C146 1.34(2) . ?
C146 C147 1.34(2) . ?
C147 C148 1.357(19) . ?
C149 C150 1.377(17) . ?
S2 N5 1.677(12) . ?
S2 N6 1.598(12) . ?
N8 C70 1.411(17) . ?
N8 C71 1.414(17) . ?
N8 C77 1.404(17) . ?
N7 C52 1.439(16) . ?
N7 C53 1.414(16) . ?
N7 C59 1.418(17) . ?
N5 C43 1.313(18) . ?
N6 C44 1.378(18) . ?
C43 C44 1.44(2) . ?
C43 C48 1.400(19) . ?
C44 C45 1.40(2) . ?
C45 C67 1.464(19) . ?
C45 C46 1.31(2) . ?
C67 C68 1.387(18) . ?
C67 C84 1.405(19) . ?
C68 C69 1.369(18) . ?
C69 C70 1.371(19) . ?
C70 C83 1.391(19) . ?
C71 C72 1.345(18) . ?
C71 C76 1.384(18) . ?
C72 C73 1.422(19) . ?
C73 C74 1.37(2) . ?
C74 C75 1.42(2) . ?
C75 C76 1.36(2) . ?
C77 C78 1.412(19) . ?
C77 C82 1.372(19) . ?
C78 C79 1.357(19) . ?
C79 C80 1.38(2) . ?
C80 C81 1.39(2) . ?
C81 C82 1.38(2) . ?
C83 C84 1.328(17) . ?
C46 C47 1.43(2) . ?
C47 C48 1.316(19) . ?
C48 C49 1.426(18) . ?
C49 C50 1.347(18) . ?
C49 C66 1.351(17) . ?
C50 C51 1.368(18) . ?
C51 C52 1.394(19) . ?
C52 C65 1.382(17) . ?
C53 C54 1.363(18) . ?
C53 C58 1.371(17) . ?
C54 C55 1.404(18) . ?
C55 C56 1.40(2) . ?
C56 C57 1.37(2) . ?
C57 C58 1.431(18) . ?
C59 C60 1.378(19) . ?
C59 C64 1.40(2) . ?
C60 C61 1.35(2) . ?
C61 C62 1.35(3) . ?
C62 C63 1.40(3) . ?
C63 C64 1.41(2) . ?
C65 C66 1.346(17) . ?

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 N2 100.1(6) . . ?
C2 N2 S1 105.9(9) . . ?
C1 N1 S1 107.8(9) . . ?
C28 N4 C29 121.3(11) . . ?
C28 N4 C35 121.4(11) . . ?
C29 N4 C35 117.2(11) . . ?
C11 N3 C10 117.5(11) . . ?
C11 N3 C17 121.0(11) . . ?
C17 N3 C10 121.4(11) . . ?
N2 C2 C1 114.2(12) . . ?
N2 C2 C3 122.3(12) . . ?
C1 C2 C3 123.5(12) . . ?
N1 C1 C2 112.1(12) . . ?
N1 C1 C6 126.9(13) . . ?
C6 C1 C2 120.9(13) . . ?
C1 C6 C5 115.4(13) . . ?
C1 C6 C7 124.1(13) . . ?
C5 C6 C7 120.5(13) . . ?
C6 C5 C4 124.3(14) . . ?
C3 C4 C5 123.9(14) . . ?
C4 C3 C2 111.7(12) . . ?
C4 C3 C25 123.2(12) . . ?
C25 C3 C2 124.8(12) . . ?
C26 C25 C3 121.0(13) . . ?
C26 C25 C42 115.5(12) . . ?
C42 C25 C3 123.5(12) . . ?
C25 C26 C27 123.1(13) . . ?
C26 C27 C28 119.7(13) . . ?
C27 C28 N4 120.6(12) . . ?
C41 C28 N4 120.7(14) . . ?
C41 C28 C27 118.6(12) . . ?
C30 C29 N4 120.3(13) . . ?
C30 C29 C34 119.3(14) . . ?
C34 C29 N4 120.2(13) . . ?
C29 C30 C31 120.1(14) . . ?
C32 C31 C30 120.8(15) . . ?
C31 C32 C33 121.1(15) . . ?
C32 C33 C34 119.6(14) . . ?
C29 C34 C33 119.1(14) . . ?
C36 C35 N4 118.7(13) . . ?
C40 C35 N4 119.0(13) . . ?
C40 C35 C36 122.4(13) . . ?
C35 C36 C37 119.0(14) . . ?
C38 C37 C36 119.7(15) . . ?
C39 C38 C37 118.1(15) . . ?
C38 C39 C40 123.6(15) . . ?
C35 C40 C39 117.3(14) . . ?
C28 C41 C42 119.1(14) . . ?
C41 C42 C25 123.8(13) . . ?
C8 C7 C6 123.0(12) . . ?
C24 C7 C6 122.6(13) . . ?
C24 C7 C8 114.3(12) . . ?
C9 C8 C7 122.9(13) . . ?
C8 C9 C10 120.0(13) . . ?
C9 C10 N3 120.6(13) . . ?
C23 C10 N3 121.5(13) . . ?
C23 C10 C9 117.9(13) . . ?
N3 C11 C16 119.8(13) . . ?
C12 C11 N3 122.9(13) . . ?
C12 C11 C16 117.3(14) . . ?
C13 C12 C11 119.1(15) . . ?
C14 C13 C12 124.4(17) . . ?
C13 C14 C15 118.4(18) . . ?
C14 C15 C16 121.2(17) . . ?
C15 C16 C11 119.6(15) . . ?
C18 C17 N3 119.0(13) . . ?
C22 C17 N3 120.6(14) . . ?
C22 C17 C18 120.3(14) . . ?
C17 C18 C19 119.3(15) . . ?
C20 C19 C18 121.4(18) . . ?
C19 C20 C21 118.5(18) . . ?
C20 C21 C22 122.0(17) . . ?
C17 C22 C21 118.3(17) . . ?
C24 C23 C10 121.8(14) . . ?
C23 C24 C7 122.9(13) . . ?
N9 S3 N10 101.2(6) . . ?
C86 N10 S3 106.6(9) . . ?
C85 N9 S3 107.3(10) . . ?
C112 N12 C119 119.1(11) . . ?
C113 N12 C112 122.2(11) . . ?
C113 N12 C119 118.7(11) . . ?
C94 N11 C95 119.2(11) . . ?
C101 N11 C94 120.0(11) . . ?
C101 N11 C95 120.5(11) . . ?
N10 C86 C85 113.3(12) . . ?
N10 C86 C87 126.1(12) . . ?
C85 C86 C87 120.5(12) . . ?
N9 C85 C86 111.5(13) . . ?
N9 C85 C90 126.7(13) . . ?
C90 C85 C86 121.8(12) . . ?
C85 C90 C91 124.0(12) . . ?
C89 C90 C85 115.5(12) . . ?
C89 C90 C91 120.5(13) . . ?
C88 C89 C90 123.8(13) . . ?
C87 C88 C89 122.6(13) . . ?
C88 C87 C86 115.6(12) . . ?
C88 C87 C109 122.7(12) . . ?
C109 C87 C86 121.6(12) . . ?
C110 C109 C87 119.7(13) . . ?
C126 C109 C87 123.6(13) . . ?
C126 C109 C110 116.6(12) . . ?
C111 C110 C109 121.5(13) . . ?
C110 C111 C112 121.3(13) . . ?
N12 C112 C125 120.9(13) . . ?
C111 C112 N12 121.6(13) . . ?
C111 C112 C125 117.5(13) . . ?
N12 C113 C118 120.3(13) . . ?
C114 C113 N12 123.8(14) . . ?
C114 C113 C118 115.8(14) . . ?
C115 C114 C113 122.9(15) . . ?
C114 C115 C116 120.7(15) . . ?
C115 C116 C117 119.2(15) . . ?
C118 C117 C116 120.5(15) . . ?
C117 C118 C113 120.9(14) . . ?
C120 C119 N12 120.9(13) . . ?
C124 C119 N12 118.9(13) . . ?
C124 C119 C120 120.2(13) . . ?
C119 C120 C121 121.3(14) . . ?
C120 C121 C122 120.6(15) . . ?
C123 C122 C121 118.2(15) . . ?
C122 C123 C124 120.7(15) . . ?
C119 C124 C123 119.0(14) . . ?
C126 C125 C112 120.2(14) . . ?
C125 C126 C109 122.8(13) . . ?
C92 C91 C90 118.6(13) . . ?
C108 C91 C90 123.4(13) . . ?
C108 C91 C92 118.0(12) . . ?
C91 C92 C93 119.7(13) . . ?
C94 C93 C92 122.3(13) . . ?
C93 C94 N11 122.1(13) . . ?
C93 C94 C107 117.1(12) . . ?
C107 C94 N11 120.7(13) . . ?
C96 C95 N11 120.6(13) . . ?
C96 C95 C100 120.1(13) . . ?
C100 C95 N11 119.3(13) . . ?
C95 C96 C97 119.9(14) . . ?
C98 C97 C96 120.2(15) . . ?
C99 C98 C97 117.6(15) . . ?
C100 C99 C98 122.3(16) . . ?
C99 C100 C95 119.9(15) . . ?
N11 C101 C102 118.7(13) . . ?
C106 C101 N11 122.8(13) . . ?
C106 C101 C102 118.5(13) . . ?
C101 C102 C103 118.9(14) . . ?
C104 C103 C102 119.8(15) . . ?
C103 C104 C105 122.8(16) . . ?
C106 C105 C104 117.0(14) . . ?
C105 C106 C101 122.7(14) . . ?
C108 C107 C94 120.1(13) . . ?
C91 C108 C107 122.6(13) . . ?
N13 S4 N14 100.3(6) . . ?
C128 N14 S4 105.7(8) . . ?
C127 N13 S4 106.5(9) . . ?
C154 N16 C155 119.4(11) . . ?
C154 N16 C161 121.8(11) . . ?
C161 N16 C155 118.2(10) . . ?
C136 N15 C137 119.6(11) . . ?
C143 N15 C136 118.7(11) . . ?
C143 N15 C137 121.6(11) . . ?
N14 C128 C127 117.1(11) . . ?
N14 C128 C129 125.2(11) . . ?
C127 C128 C129 117.6(11) . . ?
N13 C127 C128 110.3(11) . . ?
N13 C127 C132 122.7(12) . . ?
C132 C127 C128 126.8(12) . . ?
C127 C132 C131 112.5(12) . . ?
C127 C132 C133 127.8(12) . . ?
C131 C132 C133 119.6(12) . . ?
C132 C131 C130 124.0(13) . . ?
C129 C130 C131 122.4(13) . . ?
C128 C129 C151 122.6(11) . . ?
C130 C129 C128 116.3(12) . . ?
C130 C129 C151 121.1(12) . . ?
C152 C151 C129 121.6(13) . . ?
C168 C151 C129 120.4(12) . . ?
C168 C151 C152 118.0(12) . . ?
C153 C152 C151 121.6(13) . . ?
C154 C153 C152 120.2(13) . . ?
N16 C154 C167 120.2(13) . . ?
C153 C154 N16 120.9(12) . . ?
C153 C154 C167 118.9(12) . . ?
C156 C155 N16 119.7(13) . . ?
C156 C155 C160 122.0(13) . . ?
C160 C155 N16 118.2(13) . . ?
C157 C156 C155 119.1(14) . . ?
C156 C157 C158 119.3(15) . . ?
C159 C158 C157 120.5(14) . . ?
C160 C159 C158 120.4(14) . . ?
C159 C160 C155 118.5(15) . . ?
C162 C161 N16 119.0(13) . . ?
C166 C161 N16 123.3(12) . . ?
C166 C161 C162 117.7(13) . . ?
C163 C162 C161 119.7(14) . . ?
C164 C163 C162 120.1(14) . . ?
C165 C164 C163 121.2(14) . . ?
C164 C165 C166 118.3(14) . . ?
C165 C166 C161 122.8(13) . . ?
C168 C167 C154 121.1(13) . . ?
C167 C168 C151 119.9(13) . . ?
C134 C133 C132 121.9(13) . . ?
C134 C133 C150 118.6(13) . . ?
C150 C133 C132 119.5(13) . . ?
C133 C134 C135 120.5(13) . . ?
C134 C135 C136 121.3(13) . . ?
N15 C136 C135 120.7(12) . . ?
C149 C136 N15 121.8(13) . . ?
C149 C136 C135 117.4(12) . . ?
C138 C137 N15 119.6(13) . . ?
C138 C137 C142 120.4(13) . . ?
C142 C137 N15 120.0(14) . . ?
C137 C138 C139 120.2(14) . . ?
C138 C139 C140 119.9(16) . . ?
C141 C140 C139 119.5(15) . . ?
C140 C141 C142 119.9(16) . . ?
C137 C142 C141 120.0(15) . . ?
N15 C143 C144 121.5(13) . . ?
C148 C143 N15 122.2(13) . . ?
C148 C143 C144 116.3(14) . . ?
C145 C144 C143 118.7(14) . . ?
C146 C145 C144 123.0(16) . . ?
C147 C146 C145 118.9(17) . . ?
C146 C147 C148 120.1(16) . . ?
C147 C148 C143 123.0(16) . . ?
C150 C149 C136 120.2(13) . . ?
C149 C150 C133 122.0(13) . . ?
N6 S2 N5 98.6(8) . . ?
C70 N8 C71 120.0(12) . . ?
C77 N8 C70 116.2(13) . . ?
C77 N8 C71 123.8(12) . . ?
C53 N7 C52 121.0(12) . . ?
C53 N7 C59 121.5(12) . . ?
C59 N7 C52 117.4(12) . . ?
C43 N5 S2 109.5(11) . . ?
C44 N6 S2 106.2(11) . . ?
N5 C43 C44 110.3(15) . . ?
N5 C43 C48 124.1(15) . . ?
C48 C43 C44 125.6(16) . . ?
N6 C44 C43 115.3(16) . . ?
N6 C44 C45 124.5(14) . . ?
C45 C44 C43 120.0(15) . . ?
C44 C45 C67 122.4(14) . . ?
C46 C45 C44 113.1(15) . . ?
C46 C45 C67 124.5(17) . . ?
C68 C67 C45 118.7(14) . . ?
C68 C67 C84 119.3(13) . . ?
C84 C67 C45 122.0(14) . . ?
C69 C68 C67 120.4(14) . . ?
C68 C69 C70 120.3(15) . . ?
C69 C70 N8 119.3(15) . . ?
C69 C70 C83 118.1(14) . . ?
C83 C70 N8 122.5(14) . . ?
C72 C71 N8 119.5(13) . . ?
C72 C71 C76 120.4(14) . . ?
C76 C71 N8 120.1(14) . . ?
C71 C72 C73 121.8(15) . . ?
C74 C73 C72 118.3(17) . . ?
C73 C74 C75 118.5(16) . . ?
C76 C75 C74 121.7(16) . . ?
C75 C76 C71 119.1(16) . . ?
N8 C77 C78 117.8(13) . . ?
C82 C77 N8 121.3(15) . . ?
C82 C77 C78 120.8(15) . . ?
C79 C78 C77 118.1(15) . . ?
C78 C79 C80 123.4(17) . . ?
C79 C80 C81 116.4(17) . . ?
C82 C81 C80 122.9(16) . . ?
C77 C82 C81 118.2(17) . . ?
C84 C83 C70 123.1(15) . . ?
C83 C84 C67 118.6(15) . . ?
C45 C46 C47 124.6(17) . . ?
C48 C47 C46 126.2(16) . . ?
C43 C48 C49 125.6(15) . . ?
C47 C48 C43 109.7(14) . . ?
C47 C48 C49 124.7(15) . . ?
C50 C49 C48 119.5(14) . . ?
C50 C49 C66 116.6(13) . . ?
C66 C49 C48 123.8(14) . . ?
C49 C50 C51 123.0(15) . . ?
C50 C51 C52 119.2(14) . . ?
C51 C52 N7 120.7(14) . . ?
C65 C52 N7 121.6(14) . . ?
C65 C52 C51 117.7(13) . . ?
C54 C53 N7 119.6(13) . . ?
C54 C53 C58 122.0(13) . . ?
C58 C53 N7 118.3(13) . . ?
C53 C54 C55 118.6(15) . . ?
C56 C55 C54 121.6(15) . . ?
C57 C56 C55 118.4(15) . . ?
C56 C57 C58 120.5(15) . . ?
C53 C58 C57 118.9(15) . . ?
C60 C59 N7 118.6(16) . . ?
C60 C59 C64 121.0(15) . . ?
C64 C59 N7 120.4(14) . . ?
C61 C60 C59 119.5(17) . . ?
C60 C61 C62 121.7(19) . . ?
C61 C62 C63 120.7(18) . . ?
C62 C63 C64 118.8(19) . . ?
C59 C64 C63 118.3(17) . . ?
C66 C65 C52 119.7(14) . . ?
C65 C66 C49 123.7(14) . . ?

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 N2 C2 C1 -0.8(16) . . . . ?
S1 N2 C2 C3 178.7(12) . . . . ?
S1 N1 C1 C2 -0.2(16) . . . . ?
S1 N1 C1 C6 -177.2(13) . . . . ?
N2 S1 N1 C1 -0.3(12) . . . . ?
N2 C2 C1 N1 0.7(19) . . . . ?
N2 C2 C1 C6 177.9(14) . . . . ?
N2 C2 C3 C4 -178.0(14) . . . . ?
N2 C2 C3 C25 9(2) . . . . ?
N1 S1 N2 C2 0.6(12) . . . . ?
N1 C1 C6 C5 175.2(15) . . . . ?
N1 C1 C6 C7 -3(3) . . . . ?
N4 C28 C41 C42 175.9(13) . . . . ?
N4 C29 C30 C31 175.7(13) . . . . ?
N4 C29 C34 C33 -176.4(13) . . . . ?
N4 C35 C36 C37 178.8(13) . . . . ?
N4 C35 C40 C39 -178.9(12) . . . . ?
N3 C10 C23 C24 176.3(13) . . . . ?
N3 C11 C12 C13 -179.8(15) . . . . ?
N3 C11 C16 C15 177.6(14) . . . . ?
N3 C17 C18 C19 -178.9(14) . . . . ?
N3 C17 C22 C21 177.6(15) . . . . ?
C2 C1 C6 C5 -2(2) . . . . ?
C2 C1 C6 C7 -179.9(14) . . . . ?
C2 C3 C25 C26 -146.4(15) . . . . ?
C2 C3 C25 C42 35(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1 C2 C3 C25 -171.8(15) . . . . ?
C1 C6 C5 C4 5(3) . . . . ?
C1 C6 C7 C8 41(2) . . . . ?
C1 C6 C7 C24 -141.3(16) . . . . ?
C6 C5 C4 C3 -5(3) . . . . ?
C6 C7 C8 C9 174.4(14) . . . . ?
C6 C7 C24 C23 -175.7(14) . . . . ?
C5 C6 C7 C8 -137.0(16) . . . . ?
C5 C6 C7 C24 41(2) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
C5 C4 C3 C25 175.3(15) . . . . ?
C4 C3 C25 C26 41(2) . . . . ?
C4 C3 C25 C42 -137.6(16) . . . . ?
C3 C2 C1 N1 -178.8(14) . . . . ?
C3 C2 C1 C6 -2(2) . . . . ?
C3 C25 C26 C27 -178.5(14) . . . . ?
C3 C25 C42 C41 177.4(14) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C25 C42 C41 -1(2) . . . . ?
C26 C27 C28 N4 -176.9(13) . . . . ?
C26 C27 C28 C41 4(2) . . . . ?
C27 C28 C41 C42 -5(2) . . . . ?
C28 N4 C29 C30 146.5(14) . . . . ?
C28 N4 C29 C34 -39(2) . . . . ?
C28 N4 C35 C36 131.2(14) . . . . ?
C28 N4 C35 C40 -50(2) . . . . ?
C28 C41 C42 C25 4(2) . . . . ?
C29 N4 C28 C27 150.2(14) . . . . ?
C29 N4 C28 C41 -31(2) . . . . ?
C29 N4 C35 C36 -45.2(19) . . . . ?
C29 N4 C35 C40 133.9(14) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 C29 C34 C33 -2(2) . . . . ?
C30 C31 C32 C33 -1(3) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C32 C33 C34 C29 1(2) . . . . ?
C34 C29 C30 C31 1(2) . . . . ?
C35 N4 C28 C27 -26(2) . . . . ?
C35 N4 C28 C41 152.8(14) . . . . ?
C35 N4 C29 C30 -37(2) . . . . ?
C35 N4 C29 C34 137.5(14) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C36 C35 C40 C39 0(2) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C38 C39 C40 C35 0(2) . . . . ?
C40 C35 C36 C37 0(2) . . . . ?
C42 C25 C26 C27 0(2) . . . . ?
C7 C6 C5 C4 -176.6(15) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C7 C24 C23 2(2) . . . . ?
C8 C9 C10 N3 -177.6(13) . . . . ?
C8 C9 C10 C23 3(2) . . . . ?
C9 C10 C23 C24 -4(2) . . . . ?
C10 N3 C11 C12 148.2(15) . . . . ?
C10 N3 C11 C16 -33(2) . . . . ?
C10 N3 C17 C18 -37(2) . . . . ?
C10 N3 C17 C22 140.2(15) . . . . ?
C10 C23 C24 C7 2(2) . . . . ?
C11 N3 C10 C9 131.9(14) . . . . ?
C11 N3 C10 C23 -49(2) . . . . ?
C11 N3 C17 C18 148.1(14) . . . . ?
C11 N3 C17 C22 -35(2) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C12 C11 C16 C15 -4(2) . . . . ?
C12 C13 C14 C15 -2(3) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C14 C15 C16 C11 3(3) . . . . ?
C16 C11 C12 C13 1(2) . . . . ?
C17 N3 C10 C9 -43(2) . . . . ?
C17 N3 C10 C23 135.9(15) . . . . ?
C17 N3 C11 C12 -36(2) . . . . ?
C17 N3 C11 C16 142.3(14) . . . . ?
C17 C18 C19 C20 -3(3) . . . . ?
C18 C17 C22 C21 -6(2) . . . . ?
C18 C19 C20 C21 3(3) . . . . ?
C19 C20 C21 C22 -4(3) . . . . ?
C20 C21 C22 C17 6(3) . . . . ?
C22 C17 C18 C19 4(2) . . . . ?
C24 C7 C8 C9 -3(2) . . . . ?
S3 N10 C86 C85 -2.1(16) . . . . ?
S3 N10 C86 C87 -177.9(12) . . . . ?
S3 N9 C85 C86 -2.0(17) . . . . ?
S3 N9 C85 C90 179.4(14) . . . . ?
N10 S3 N9 C85 0.7(13) . . . . ?
N10 C86 C85 N9 3(2) . . . . ?
N10 C86 C85 C90 -178.6(14) . . . . ?
N10 C86 C87 C88 176.1(14) . . . . ?
N10 C86 C87 C109 -1(2) . . . . ?
N9 S3 N10 C86 0.8(12) . . . . ?
N9 C85 C90 C89 179.4(15) . . . . ?
N9 C85 C90 C91 -2(3) . . . . ?
N12 C112 C125 C126 -176.8(12) . . . . ?
N12 C113 C114 C115 -176.8(13) . . . . ?
N12 C113 C118 C117 178.3(13) . . . . ?
N12 C119 C120 C121 177.0(13) . . . . ?
N12 C119 C124 C123 -176.7(13) . . . . ?
N11 C94 C107 C108 178.4(13) . . . . ?
N11 C95 C96 C97 178.6(13) . . . . ?
N11 C95 C100 C99 -177.1(14) . . . . ?
N11 C101 C102 C103 -176.7(13) . . . . ?
N11 C101 C106 C105 179.3(14) . . . . ?
C86 C85 C90 C89 1(2) . . . . ?
C86 C85 C90 C91 179.9(14) . . . . ?
C86 C87 C109 C110 140.7(14) . . . . ?
C86 C87 C109 C126 -40(2) . . . . ?
C85 C86 C87 C88 1(2) . . . . ?
C85 C86 C87 C109 -176.6(13) . . . . ?
C85 C90 C89 C88 2(2) . . . . ?
C85 C90 C91 C92 136.9(16) . . . . ?
C85 C90 C91 C108 -41(2) . . . . ?
C90 C89 C88 C87 -4(2) . . . . ?
C90 C91 C92 C93 176.7(13) . . . . ?
C90 C91 C108 C107 -177.9(14) . . . . ?
C89 C90 C91 C92 -44(2) . . . . ?
C89 C90 C91 C108 137.6(16) . . . . ?
C89 C88 C87 C86 3(2) . . . . ?
C89 C88 C87 C109 179.9(13) . . . . ?
C88 C87 C109 C110 -36(2) . . . . ?
C88 C87 C109 C126 142.9(15) . . . . ?
C87 C86 C85 N9 178.8(13) . . . . ?
C87 C86 C85 C90 -3(2) . . . . ?
C87 C109 C110 C111 -179.6(12) . . . . ?
C87 C109 C126 C125 179.9(12) . . . . ?
C109 C110 C111 C112 0(2) . . . . ?
C110 C109 C126 C125 -1(2) . . . . ?
C110 C111 C112 N12 177.0(12) . . . . ?
C110 C111 C112 C125 -2(2) . . . . ?
C111 C112 C125 C126 2(2) . . . . ?
C112 N12 C113 C114 -146.4(14) . . . . ?
C112 N12 C113 C118 37(2) . . . . ?
C112 N12 C119 C120 45(2) . . . . ?
C112 N12 C119 C124 -138.3(14) . . . . ?
C112 C125 C126 C109 -1(2) . . . . ?
C113 N12 C112 C111 -145.5(14) . . . . ?
C113 N12 C112 C125 33(2) . . . . ?
C113 N12 C119 C120 -133.7(15) . . . . ?
C113 N12 C119 C124 43(2) . . . . ?
C113 C114 C115 C116 1(2) . . . . ?
C114 C113 C118 C117 2(2) . . . . ?
C114 C115 C116 C117 -2(2) . . . . ?
C115 C116 C117 C118 4(2) . . . . ?
C116 C117 C118 C113 -3(2) . . . . ?
C118 C113 C114 C115 0(2) . . . . ?
C119 N12 C112 C111 36(2) . . . . ?
C119 N12 C112 C125 -145.3(14) . . . . ?
C119 N12 C113 C114 32(2) . . . . ?
C119 N12 C113 C118 -144.4(14) . . . . ?
C119 C120 C121 C122 -1(2) . . . . ?
C120 C119 C124 C123 0(2) . . . . ?
C120 C121 C122 C123 1(2) . . . . ?
C121 C122 C123 C124 -1(2) . . . . ?
C122 C123 C124 C119 0(2) . . . . ?
C124 C119 C120 C121 0(2) . . . . ?
C126 C109 C110 C111 1.1(19) . . . . ?
C91 C90 C89 C88 -176.5(14) . . . . ?
C91 C92 C93 C94 1(2) . . . . ?
C92 C91 C108 C107 4(2) . . . . ?
C92 C93 C94 N11 -179.6(13) . . . . ?
C92 C93 C94 C107 4(2) . . . . ?
C93 C94 C107 C108 -5(2) . . . . ?
C94 N11 C95 C96 41(2) . . . . ?
C94 N11 C95 C100 -139.8(15) . . . . ?
C94 N11 C101 C102 30(2) . . . . ?
C94 N11 C101 C106 -150.4(14) . . . . ?
C94 C107 C108 C91 1(2) . . . . ?
C95 N11 C94 C93 -134.4(14) . . . . ?
C95 N11 C94 C107 42(2) . . . . ?
C95 N11 C101 C102 -156.4(13) . . . . ?
C95 N11 C101 C106 23(2) . . . . ?
C95 C96 C97 C98 -1(2) . . . . ?
C96 C95 C100 C99 3(2) . . . . ?
C96 C97 C98 C99 2(3) . . . . ?
C97 C98 C99 C100 0(3) . . . . ?
C98 C99 C100 C95 -2(3) . . . . ?
C100 C95 C96 C97 -1(2) . . . . ?
C101 N11 C94 C93 40(2) . . . . ?
C101 N11 C94 C107 -143.9(14) . . . . ?
C101 N11 C95 C96 -133.5(14) . . . . ?
C101 N11 C95 C100 46(2) . . . . ?
C101 C102 C103 C104 -6(2) . . . . ?
C102 C101 C106 C105 -1(2) . . . . ?
C102 C103 C104 C105 6(3) . . . . ?
C103 C104 C105 C106 -3(3) . . . . ?
C104 C105 C106 C101 1(2) . . . . ?
C106 C101 C102 C103 4(2) . . . . ?
C108 C91 C92 C93 -5(2) . . . . ?
S4 N14 C128 C127 -0.6(17) . . . . ?
S4 N14 C128 C129 177.7(12) . . . . ?
S4 N13 C127 C128 -2.2(16) . . . . ?
S4 N13 C127 C132 -177.0(12) . . . . ?
N14 S4 N13 C127 1.7(12) . . . . ?
N14 C128 C127 N13 2(2) . . . . ?
N14 C128 C127 C132 176.5(14) . . . . ?
N14 C128 C129 C130 179.2(14) . . . . ?
N14 C128 C129 C151 0(2) . . . . ?
N13 S4 N14 C128 -0.6(12) . . . . ?
N13 C127 C132 C131 179.9(14) . . . . ?
N13 C127 C132 C133 -1(3) . . . . ?
N16 C154 C167 C168 -177.2(13) . . . . ?
N16 C155 C156 C157 177.7(13) . . . . ?
N16 C155 C160 C159 -177.2(13) . . . . ?
N16 C161 C162 C163 -179.4(12) . . . . ?
N16 C161 C166 C165 -178.1(14) . . . . ?
N15 C136 C149 C150 -177.2(13) . . . . ?
N15 C137 C138 C139 176.6(13) . . . . ?
N15 C137 C142 C141 -179.1(14) . . . . ?
N15 C143 C144 C145 177.8(14) . . . . ?
N15 C143 C148 C147 -178.8(14) . . . . ?
C128 C127 C132 C131 6(2) . . . . ?
C128 C127 C132 C133 -175.2(14) . . . . ?
C128 C129 C151 C152 142.2(14) . . . . ?
C128 C129 C151 C168 -38(2) . . . . ?
C127 C128 C129 C130 -2(2) . . . . ?
C127 C128 C129 C151 178.3(13) . . . . ?
C127 C132 C131 C130 -6(2) . . . . ?
C127 C132 C133 C134 -42(2) . . . . ?
C127 C132 C133 C150 137.1(16) . . . . ?
C132 C131 C130 C129 2(2) . . . . ?
C132 C133 C134 C135 -177.7(13) . . . . ?
C132 C133 C150 C149 177.3(13) . . . . ?
C131 C132 C133 C134 137.3(15) . . . . ?
C131 C132 C133 C150 -44(2) . . . . ?
C131 C130 C129 C128 2(2) . . . . ?
C131 C130 C129 C151 -178.4(13) . . . . ?
C130 C129 C151 C152 -37(2) . . . . ?
C130 C129 C151 C168 142.5(14) . . . . ?
C129 C128 C127 N13 -176.5(13) . . . . ?
C129 C128 C127 C132 -2(2) . . . . ?
C129 C151 C152 C153 -179.8(12) . . . . ?
C129 C151 C168 C167 179.9(13) . . . . ?
C151 C152 C153 C154 2(2) . . . . ?
C152 C151 C168 C167 0(2) . . . . ?
C152 C153 C154 N16 177.4(12) . . . . ?
C152 C153 C154 C167 -5(2) . . . . ?
C153 C154 C167 C168 6(2) . . . . ?
C154 N16 C155 C156 50.8(19) . . . . ?
C154 N16 C155 C160 -128.1(14) . . . . ?
C154 N16 C161 C162 -149.9(13) . . . . ?
C154 N16 C161 C166 29(2) . . . . ?
C154 C167 C168 C151 -3(2) . . . . ?
C155 N16 C154 C153 27(2) . . . . ?
C155 N16 C154 C167 -150.4(13) . . . . ?
C155 N16 C161 C162 39.0(19) . . . . ?
C155 N16 C161 C166 -142.2(14) . . . . ?
C155 C156 C157 C158 1(2) . . . . ?
C156 C155 C160 C159 4(2) . . . . ?
C156 C157 C158 C159 0(2) . . . . ?
C157 C158 C159 C160 0(2) . . . . ?
C158 C159 C160 C155 -2(2) . . . . ?
C160 C155 C156 C157 -3(2) . . . . ?
C161 N16 C154 C153 -144.3(14) . . . . ?
C161 N16 C154 C167 39(2) . . . . ?
C161 N16 C155 C156 -137.9(14) . . . . ?
C161 N16 C155 C160 43.2(19) . . . . ?
C161 C162 C163 C164 0(2) . . . . ?
C162 C161 C166 C165 1(2) . . . . ?
C162 C163 C164 C165 -4(2) . . . . ?
C163 C164 C165 C166 6(2) . . . . ?
C164 C165 C166 C161 -5(2) . . . . ?
C166 C161 C162 C163 2(2) . . . . ?
C168 C151 C152 C153 1(2) . . . . ?
C133 C132 C131 C130 175.0(13) . . . . ?
C133 C134 C135 C136 -2(2) . . . . ?
C134 C133 C150 C149 -4(2) . . . . ?
C134 C135 C136 N15 177.0(12) . . . . ?
C134 C135 C136 C149 0(2) . . . . ?
C135 C136 C149 C150 0(2) . . . . ?
C136 N15 C137 C138 37(2) . . . . ?
C136 N15 C137 C142 -143.1(14) . . . . ?
C136 N15 C143 C144 -148.5(13) . . . . ?
C136 N15 C143 C148 31(2) . . . . ?
C136 C149 C150 C133 2(2) . . . . ?
C137 N15 C136 C135 48.0(19) . . . . ?
C137 N15 C136 C149 -135.1(14) . . . . ?
C137 N15 C143 C144 27(2) . . . . ?
C137 N15 C143 C148 -153.4(14) . . . . ?
C137 C138 C139 C140 2(2) . . . . ?
C138 C137 C142 C141 1(2) . . . . ?
C138 C139 C140 C141 2(3) . . . . ?
C139 C140 C141 C142 -5(3) . . . . ?
C140 C141 C142 C137 3(3) . . . . ?
C142 C137 C138 C139 -3(2) . . . . ?
C143 N15 C136 C135 -136.5(13) . . . . ?
C143 N15 C136 C149 40(2) . . . . ?
C143 N15 C137 C138 -138.6(14) . . . . ?
C143 N15 C137 C142 41(2) . . . . ?
C143 C144 C145 C146 2(3) . . . . ?
C144 C143 C148 C147 1(2) . . . . ?
C144 C145 C146 C147 0(3) . . . . ?
C145 C146 C147 C148 -1(3) . . . . ?
C146 C147 C148 C143 1(3) . . . . ?
C148 C143 C144 C145 -2(2) . . . . ?
C150 C133 C134 C135 4(2) . . . . ?
S2 N5 C43 C44 -1.1(16) . . . . ?
S2 N5 C43 C48 -179.9(12) . . . . ?
S2 N6 C44 C43 -2.8(16) . . . . ?
S2 N6 C44 C45 -178.5(14) . . . . ?
N8 C70 C83 C84 174.7(15) . . . . ?
N8 C71 C72 C73 -179.2(14) . . . . ?
N8 C71 C76 C75 180.0(15) . . . . ?
N8 C77 C78 C79 179.4(14) . . . . ?
N8 C77 C82 C81 -179.1(14) . . . . ?
N7 C52 C65 C66 177.1(13) . . . . ?
N7 C53 C54 C55 -177.4(13) . . . . ?
N7 C53 C58 C57 176.3(13) . . . . ?
N7 C59 C60 C61 178.8(14) . . . . ?
N7 C59 C64 C63 178.9(14) . . . . ?
N5 S2 N6 C44 1.9(11) . . . . ?
N5 C43 C44 N6 2.6(19) . . . . ?
N5 C43 C44 C45 178.5(15) . . . . ?
N5 C43 C48 C47 -174.9(15) . . . . ?
N5 C43 C48 C49 4(3) . . . . ?
N6 S2 N5 C43 -0.5(12) . . . . ?
N6 C44 C45 C67 -11(3) . . . . ?
N6 C44 C45 C46 169.9(16) . . . . ?
C43 C44 C45 C67 173.3(14) . . . . ?
C43 C44 C45 C46 -6(2) . . . . ?
C43 C48 C49 C50 155.6(15) . . . . ?
C43 C48 C49 C66 -26(2) . . . . ?
C44 C43 C48 C47 6(2) . . . . ?
C44 C43 C48 C49 -174.8(14) . . . . ?
C44 C45 C67 C68 127.8(17) . . . . ?
C44 C45 C67 C84 -55(2) . . . . ?
C44 C45 C46 C47 10(3) . . . . ?
C45 C67 C68 C69 176.4(14) . . . . ?
C45 C67 C84 C83 -178.8(15) . . . . ?
C45 C46 C47 C48 -6(3) . . . . ?
C67 C45 C46 C47 -169.1(16) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C67 C84 C83 -1(2) . . . . ?
C68 C69 C70 N8 -177.4(14) . . . . ?
C68 C69 C70 C83 2(2) . . . . ?
C69 C70 C83 C84 -5(3) . . . . ?
C70 N8 C71 C72 -34(2) . . . . ?
C70 N8 C71 C76 145.7(15) . . . . ?
C70 N8 C77 C78 -32(2) . . . . ?
C70 N8 C77 C82 150.3(15) . . . . ?
C70 C83 C84 C67 4(3) . . . . ?
C71 N8 C70 C69 -58(2) . . . . ?
C71 N8 C70 C83 122.5(17) . . . . ?
C71 N8 C77 C78 147.3(14) . . . . ?
C71 N8 C77 C82 -30(2) . . . . ?
C71 C72 C73 C74 1(2) . . . . ?
C72 C71 C76 C75 0(3) . . . . ?
C72 C73 C74 C75 -4(3) . . . . ?
C73 C74 C75 C76 5(3) . . . . ?
C74 C75 C76 C71 -3(3) . . . . ?
C76 C71 C72 C73 1(2) . . . . ?
C77 N8 C70 C69 121.5(16) . . . . ?
C77 N8 C70 C83 -58(2) . . . . ?
C77 N8 C71 C72 146.7(15) . . . . ?
C77 N8 C71 C76 -34(2) . . . . ?
C77 C78 C79 C80 1(3) . . . . ?
C78 C77 C82 C81 3(2) . . . . ?
C78 C79 C80 C81 0(3) . . . . ?
C79 C80 C81 C82 1(3) . . . . ?
C80 C81 C82 C77 -2(3) . . . . ?
C82 C77 C78 C79 -3(2) . . . . ?
C84 C67 C68 C69 -1(2) . . . . ?
C46 C45 C67 C68 -54(2) . . . . ?
C46 C45 C67 C84 124(2) . . . . ?
C46 C47 C48 C43 -2(2) . . . . ?
C46 C47 C48 C49 178.7(16) . . . . ?
C47 C48 C49 C50 -26(2) . . . . ?
C47 C48 C49 C66 152.5(17) . . . . ?
C48 C43 C44 N6 -178.5(14) . . . . ?
C48 C43 C44 C45 -3(2) . . . . ?
C48 C49 C50 C51 175.8(14) . . . . ?
C48 C49 C66 C65 -173.7(14) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 C49 C66 C65 5(2) . . . . ?
C50 C51 C52 N7 -175.3(13) . . . . ?
C50 C51 C52 C65 2(2) . . . . ?
C51 C52 C65 C66 0(2) . . . . ?
C52 N7 C53 C54 -38(2) . . . . ?
C52 N7 C53 C58 143.6(14) . . . . ?
C52 N7 C59 C60 142.2(14) . . . . ?
C52 N7 C59 C64 -37(2) . . . . ?
C52 C65 C66 C49 -3(2) . . . . ?
C53 N7 C52 C51 -43(2) . . . . ?
C53 N7 C52 C65 140.0(14) . . . . ?
C53 N7 C59 C60 -38(2) . . . . ?
C53 N7 C59 C64 142.1(15) . . . . ?
C53 C54 C55 C56 2(2) . . . . ?
C54 C53 C58 C57 -2(2) . . . . ?
C54 C55 C56 C57 -3(2) . . . . ?
C55 C56 C57 C58 1(2) . . . . ?
C56 C57 C58 C53 1(2) . . . . ?
C58 C53 C54 C55 0(2) . . . . ?
C59 N7 C52 C51 136.9(15) . . . . ?
C59 N7 C52 C65 -41(2) . . . . ?
C59 N7 C53 C54 142.2(15) . . . . ?
C59 N7 C53 C58 -36(2) . . . . ?
C59 C60 C61 C62 4(3) . . . . ?
C60 C59 C64 C63 -1(2) . . . . ?
C60 C61 C62 C63 -3(3) . . . . ?
C61 C62 C63 C64 1(3) . . . . ?
C62 C63 C64 C59 1(2) . . . . ?
C64 C59 C60 C61 -2(2) . . . . ?
C66 C49 C50 C51 -3(2) . . . . ?

_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_cmc21_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2014507'
loop_
_audit_author_name
_audit_author_address
dd
;xian jiaotong university
China
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_audit_creation_date             2019-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H38 N4 O4 S'
_chemical_formula_sum            'C46 H38 N4 O4 S'
_chemical_formula_weight         742.86
_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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   28.270(14)
_cell_length_b                   20.174(10)
_cell_length_c                   7.992(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4558(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2869
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4332
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.509
_diffrn_reflns_theta_min         2.019
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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         0.854
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2789
_reflns_number_total             4332
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1742
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.1(3)
 -0.1(3)
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
 C00R-C00J
 1.4 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00N(H00N),
 C00Q(H00Q)
4.b Idealised Me refined as rotating group:
 C00P(H00B,H00J,H00L), C00S(H00M,H00O,H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.0000 -0.37825(14) 0.7772(3) 0.0525(7) Uani 1 2 d S T P . .
O002 O 0.32587(15) -0.16937(18) 0.3546(6) 0.0469(11) Uani 1 1 d . . . . .
O003 O 0.37376(14) -0.64659(19) 0.3278(6) 0.0467(11) Uani 1 1 d . . . . .
N004 N 0.25366(15) -0.4268(2) 0.3214(6) 0.0301(11) Uani 1 1 d . . . . .
N00O N 0.04437(19) -0.3911(3) 0.6551(7) 0.0506(15) Uani 1 1 d . . . . .
C005 C 0.20398(18) -0.4306(3) 0.3340(7) 0.0298(12) Uani 1 1 d . . . . .
C006 C 0.27420(18) -0.3631(3) 0.3316(7) 0.0305(13) Uani 1 1 d . . . . .
C007 C 0.1795(2) -0.3864(2) 0.4365(7) 0.0310(13) Uani 1 1 d . . . . .
H007 H 0.1970 -0.3556 0.5018 0.037 Uiso 1 1 calc R . . . .
C008 C 0.25449(18) -0.3101(3) 0.2387(7) 0.0298(13) Uani 1 1 d . . . . .
H008 H 0.2285 -0.3183 0.1661 0.036 Uiso 1 1 calc R . . . .
C009 C 0.34208(19) -0.5949(3) 0.3296(8) 0.0345(13) Uani 1 1 d . . . . .
C00A C 0.17739(19) -0.4771(3) 0.2477(7) 0.0317(13) Uani 1 1 d . . . . .
H00A H 0.1928 -0.5095 0.1809 0.038 Uiso 1 1 calc R . . . .
C00B C 0.28252(18) -0.4846(3) 0.3196(7) 0.0296(13) Uani 1 1 d . . . . .
C00C C 0.1312(2) -0.3858(3) 0.4465(7) 0.0318(13) Uani 1 1 d . . . . .
H00C H 0.1160 -0.3544 0.5167 0.038 Uiso 1 1 calc R . . . .
C00D C 0.2722(2) -0.2474(3) 0.2519(8) 0.0365(14) Uani 1 1 d . . . . .
H00D H 0.2578 -0.2123 0.1916 0.044 Uiso 1 1 calc R . . . .
C00E C 0.31257(19) -0.3489(3) 0.4338(7) 0.0331(13) Uani 1 1 d . . . . .
H00E H 0.3264 -0.3833 0.4984 0.040 Uiso 1 1 calc R . . . .
C00F C 0.12861(18) -0.4767(3) 0.2579(8) 0.0313(12) Uani 1 1 d . . . . .
H00F H 0.1111 -0.5089 0.1970 0.038 Uiso 1 1 calc R . . . .
C00G C 0.2673(2) -0.5439(3) 0.3860(7) 0.0301(13) Uani 1 1 d . . . . .
H00G H 0.2362 -0.5469 0.4303 0.036 Uiso 1 1 calc R . . . .
C00H C 0.35830(19) -0.5363(3) 0.2595(8) 0.0362(13) Uani 1 1 d . . . . .
H00H H 0.3895 -0.5334 0.2157 0.043 Uiso 1 1 calc R . . . .
C00I C 0.2966(2) -0.5999(3) 0.3897(7) 0.0331(13) Uani 1 1 d . . . . .
H00I H 0.2852 -0.6408 0.4330 0.040 Uiso 1 1 calc R . . . .
C00J C 0.05180(19) -0.4288(3) 0.3577(7) 0.0319(13) Uani 1 1 d D . . . .
C00K C 0.32810(19) -0.4816(3) 0.2543(8) 0.0349(13) Uani 1 1 d . . . . .
H00K H 0.3389 -0.4414 0.2051 0.042 Uiso 1 1 calc R . . . .
C00L C 0.3110(2) -0.2345(3) 0.3520(8) 0.0351(13) Uani 1 1 d . . . . .
C00M C 0.10415(18) -0.4304(3) 0.3553(7) 0.0313(13) Uani 1 1 d . . . . .
C00N C 0.3312(2) -0.2852(3) 0.4433(7) 0.0362(14) Uani 1 1 d . . . . .
H00N H 0.3577 -0.2765 0.5128 0.043 Uiso 1 1 calc R . . . .
C00P C 0.3671(2) -0.1541(3) 0.4497(9) 0.0514(18) Uani 1 1 d . . . . .
H00B H 0.3942 -0.1782 0.4038 0.077 Uiso 1 1 calc GR . . . .
H00J H 0.3621 -0.1673 0.5664 0.077 Uiso 1 1 calc GR . . . .
H00L H 0.3732 -0.1063 0.4443 0.077 Uiso 1 1 calc GR . . . .
C00Q C 0.0254(2) -0.4448(3) 0.2235(8) 0.0463(15) Uani 1 1 d . . . . .
H00Q H 0.0412 -0.4569 0.1232 0.056 Uiso 1 1 calc R . . . .
C00R C 0.0249(2) -0.4082(3) 0.5054(7) 0.0417(15) Uani 1 1 d D . . . .
C00S C 0.3605(3) -0.7051(3) 0.4120(11) 0.062(2) Uani 1 1 d . . . . .
H00M H 0.3313 -0.7226 0.3626 0.092 Uiso 1 1 calc GR . . . .
H00O H 0.3552 -0.6953 0.5306 0.092 Uiso 1 1 calc GR . . . .
H00P H 0.3858 -0.7381 0.4014 0.092 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 N00O 1.610(6) . ?
S001 N00O 1.610(6) 3 ?
O002 C00L 1.380(6) . ?
O002 C00P 1.424(7) . ?
O003 C009 1.375(6) . ?
O003 C00S 1.409(8) . ?
N004 C005 1.410(7) . ?
N004 C006 1.413(6) . ?
N004 C00B 1.423(6) . ?
N00O C00R 1.362(8) . ?
C005 C007 1.395(7) . ?
C005 C00A 1.386(7) . ?
C006 C008 1.415(7) . ?
C006 C00E 1.388(7) . ?
C007 H007 0.9500 . ?
C007 C00C 1.367(8) . ?
C008 H008 0.9500 . ?
C008 C00D 1.364(7) . ?
C009 C00H 1.387(8) . ?
C009 C00I 1.377(8) . ?
C00A H00A 0.9500 . ?
C00A C00F 1.381(7) . ?
C00B C00G 1.378(7) . ?
C00B C00K 1.392(7) . ?
C00C H00C 0.9500 . ?
C00C C00M 1.388(8) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.383(8) . ?
C00E H00E 0.9500 . ?
C00E C00N 1.391(7) . ?
C00F H00F 0.9500 . ?
C00F C00M 1.399(8) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.402(8) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.396(7) . ?
C00I H00I 0.9500 . ?
C00J C00M 1.480(7) . ?
C00J C00Q 1.346(8) . ?
C00J C00R 1.465(8) . ?
C00K H00K 0.9500 . ?
C00L C00N 1.378(8) . ?
C00N H00N 0.9500 . ?
C00P H00B 0.9800 . ?
C00P H00J 0.9800 . ?
C00P H00L 0.9800 . ?
C00Q C00Q 1.436(13) 3 ?
C00Q H00Q 0.9500 . ?
C00R C00R 1.407(12) 3 ?
C00S H00M 0.9800 . ?
C00S H00O 0.9800 . ?
C00S H00P 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
N00O S001 N00O 102.3(4) . 3 ?
C00L O002 C00P 117.6(5) . . ?
C009 O003 C00S 117.2(5) . . ?
C005 N004 C006 117.0(4) . . ?
C005 N004 C00B 121.8(4) . . ?
C006 N004 C00B 120.7(4) . . ?
C00R N00O S001 105.0(4) . . ?
C007 C005 N004 120.1(5) . . ?
C00A C005 N004 122.8(5) . . ?
C00A C005 C007 117.1(5) . . ?
N004 C006 C008 119.7(5) . . ?
C00E C006 N004 122.9(5) . . ?
C00E C006 C008 117.4(5) . . ?
C005 C007 H007 118.8 . . ?
C00C C007 C005 122.4(5) . . ?
C00C C007 H007 118.8 . . ?
C006 C008 H008 119.5 . . ?
C00D C008 C006 121.0(5) . . ?
C00D C008 H008 119.5 . . ?
O003 C009 C00H 115.3(5) . . ?
O003 C009 C00I 123.8(5) . . ?
C00I C009 C00H 120.8(5) . . ?
C005 C00A H00A 119.7 . . ?
C00F C00A C005 120.5(5) . . ?
C00F C00A H00A 119.7 . . ?
C00G C00B N004 121.9(5) . . ?
C00G C00B C00K 118.2(5) . . ?
C00K C00B N004 119.9(5) . . ?
C007 C00C H00C 119.6 . . ?
C007 C00C C00M 120.9(5) . . ?
C00M C00C H00C 119.6 . . ?
C008 C00D H00D 119.6 . . ?
C008 C00D C00L 120.7(5) . . ?
C00L C00D H00D 119.6 . . ?
C006 C00E H00E 119.4 . . ?
C006 C00E C00N 121.2(5) . . ?
C00N C00E H00E 119.4 . . ?
C00A C00F H00F 119.0 . . ?
C00A C00F C00M 122.0(5) . . ?
C00M C00F H00F 119.0 . . ?
C00B C00G H00G 119.2 . . ?
C00B C00G C00I 121.6(5) . . ?
C00I C00G H00G 119.2 . . ?
C009 C00H H00H 120.5 . . ?
C009 C00H C00K 119.0(5) . . ?
C00K C00H H00H 120.5 . . ?
C009 C00I C00G 119.0(5) . . ?
C009 C00I H00I 120.5 . . ?
C00G C00I H00I 120.5 . . ?
C00Q C00J C00M 122.6(5) . . ?
C00Q C00J C00R 115.0(5) . . ?
C00R C00J C00M 122.4(5) . . ?
C00B C00K C00H 121.3(5) . . ?
C00B C00K H00K 119.3 . . ?
C00H C00K H00K 119.3 . . ?
O002 C00L C00D 115.4(5) . . ?
C00N C00L O002 124.9(5) . . ?
C00N C00L C00D 119.6(5) . . ?
C00C C00M C00F 116.9(5) . . ?
C00C C00M C00J 122.0(5) . . ?
C00F C00M C00J 121.1(5) . . ?
C00E C00N H00N 120.0 . . ?
C00L C00N C00E 120.0(6) . . ?
C00L C00N H00N 120.0 . . ?
O002 C00P H00B 109.5 . . ?
O002 C00P H00J 109.5 . . ?
O002 C00P H00L 109.5 . . ?
H00B C00P H00J 109.5 . . ?
H00B C00P H00L 109.5 . . ?
H00J C00P H00L 109.5 . . ?
C00J C00Q C00Q 123.7(4) . 3 ?
C00J C00Q H00Q 118.2 . . ?
C00Q C00Q H00Q 118.2 3 . ?
N00O C00R C00J 124.7(6) . . ?
N00O C00R C00R 113.9(4) . 3 ?
C00R C00R C00J 121.3(3) 3 . ?
O003 C00S H00M 109.5 . . ?
O003 C00S H00O 109.5 . . ?
O003 C00S H00P 109.5 . . ?
H00M C00S H00O 109.5 . . ?
H00M C00S H00P 109.5 . . ?
H00O C00S H00P 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
S001 N00O C00R C00J -175.8(5) . . . . ?
S001 N00O C00R C00R 0.8(4) . . . 3 ?
O002 C00L C00N C00E 178.6(5) . . . . ?
O003 C009 C00H C00K 179.1(5) . . . . ?
O003 C009 C00I C00G 179.8(5) . . . . ?
N004 C005 C007 C00C 176.6(5) . . . . ?
N004 C005 C00A C00F -176.9(5) . . . . ?
N004 C006 C008 C00D 177.0(5) . . . . ?
N004 C006 C00E C00N -178.5(5) . . . . ?
N004 C00B C00G C00I -177.5(5) . . . . ?
N004 C00B C00K C00H 176.2(5) . . . . ?
N00O S001 N00O C00R -1.2(6) 3 . . . ?
C005 N004 C006 C008 -45.9(7) . . . . ?
C005 N004 C006 C00E 132.0(5) . . . . ?
C005 N004 C00B C00G -22.9(8) . . . . ?
C005 N004 C00B C00K 159.2(5) . . . . ?
C005 C007 C00C C00M 0.9(8) . . . . ?
C005 C00A C00F C00M -0.4(9) . . . . ?
C006 N004 C005 C007 -33.9(7) . . . . ?
C006 N004 C005 C00A 146.1(5) . . . . ?
C006 N004 C00B C00G 149.1(5) . . . . ?
C006 N004 C00B C00K -28.8(8) . . . . ?
C006 C008 C00D C00L 2.3(8) . . . . ?
C006 C00E C00N C00L 0.9(9) . . . . ?
C007 C005 C00A C00F 3.2(8) . . . . ?
C007 C00C C00M C00F 1.8(8) . . . . ?
C007 C00C C00M C00J -177.1(5) . . . . ?
C008 C006 C00E C00N -0.5(8) . . . . ?
C008 C00D C00L O002 179.7(5) . . . . ?
C008 C00D C00L C00N -1.9(8) . . . . ?
C009 C00H C00K C00B 0.8(9) . . . . ?
C00A C005 C007 C00C -3.5(8) . . . . ?
C00A C00F C00M C00C -2.1(8) . . . . ?
C00A C00F C00M C00J 176.8(5) . . . . ?
C00B N004 C005 C007 138.4(5) . . . . ?
C00B N004 C005 C00A -41.6(8) . . . . ?
C00B N004 C006 C008 141.7(5) . . . . ?
C00B N004 C006 C00E -40.3(8) . . . . ?
C00B C00G C00I C009 1.8(8) . . . . ?
C00D C00L C00N C00E 0.3(8) . . . . ?
C00E C006 C008 C00D -1.0(8) . . . . ?
C00G C00B C00K C00H -1.8(8) . . . . ?
C00H C009 C00I C00G -2.9(8) . . . . ?
C00I C009 C00H C00K 1.6(9) . . . . ?
C00K C00B C00G C00I 0.5(8) . . . . ?
C00M C00J C00Q C00Q 178.8(3) . . . 3 ?
C00M C00J C00R N00O -2.5(9) . . . . ?
C00M C00J C00R C00R -178.9(3) . . . 3 ?
C00P O002 C00L C00D -177.1(5) . . . . ?
C00P O002 C00L C00N 4.6(8) . . . . ?
C00Q C00J C00M C00C 146.3(6) . . . . ?
C00Q C00J C00M C00F -32.6(8) . . . . ?
C00Q C00J C00R N00O 178.7(6) . . . . ?
C00Q C00J C00R C00R 2.3(6) . . . 3 ?
C00R C00J C00M C00C -32.4(8) . . . . ?
C00R C00J C00M C00F 148.7(6) . . . . ?
C00R C00J C00Q C00Q -2.4(6) . . . 3 ?
C00S O003 C009 C00H 174.0(6) . . . . ?
C00S O003 C009 C00I -8.5(9) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.441
1 1 0 1.240

_platon_squeeze_details          
;
TITL cmc21_a.res in Cmc2(1) New: Cmc21
CELL   28.2700   20.1740    7.9920     90.00     90.00     90.00
SPGR Cmc21
# Solvent Accessible Volume =      1204
# Electrons Found in S.A.V. =       308
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.500 0.233 0.224 !       3.24 eA-3
C102 0.960 0.097 0.115 !       2.02 eA-3
C103 0.970 0.042 0.078 !       1.86 eA-3
C104 0.537 0.280 0.056 !       1.78 eA-3
C105 0.525 0.253 0.122 !       1.63 eA-3
C106 1.000 0.156 0.510 !       1.54 eA-3
C107 0.501 0.261 0.391 !       1.54 eA-3
C108 0.500 0.327 0.598 !       1.53 eA-3
C109 0.999 0.077 0.046 !       1.51 eA-3
C110 0.962 0.218 0.642 !       1.46 eA-3
C111 0.018 0.129 0.101 !       1.46 eA-3
C112 0.999 0.065 0.176 !       1.44 eA-3
C113 1.000 0.127 0.409 !       1.39 eA-3
C114 1.000 0.152 0.171 !       1.35 eA-3
C115 1.000 0.107 0.199 !       1.33 eA-3
C116 0.028 0.152 0.156 !       1.31 eA-3
C117 0.983 0.070 0.926 !       1.23 eA-3
C118 0.998 0.013 0.575 !       1.22 eA-3
C119 0.524 0.493 0.500 !       1.22 eA-3
C120 0.047 0.143 0.466 !       1.19 eA-3
C121 0.501 0.291 0.252 !       1.18 eA-3
Q122 1.000 0.325 0.751 !       1.12 eA-3
C123 0.007 0.743 0.528 !       1.06 eA-3
C124 0.507 0.243 0.528 !       1.06 eA-3
C125 0.968 0.081 0.418 !       1.02 eA-3
C126 0.500 0.316 0.346 !       1.00 eA-3
C127 0.536 0.215 0.282 !       0.96 eA-3
C128 0.521 0.348 0.936 !       0.96 eA-3
C129 0.501 0.336 0.457 !       0.95 eA-3
C130 0.501 0.277 0.516 !       0.94 eA-3
C131 0.501 0.226 0.045 !       0.91 eA-3
C132 0.985 0.031 0.329 !       0.90 eA-3
Q133 0.501 0.249 0.623 !       0.89 eA-3
C134 0.498 0.500 0.726 !       0.89 eA-3
C135 0.022 0.033 0.445 !       0.89 eA-3
C136 0.955 0.077 0.322 !       0.89 eA-3
C137 1.000 0.077 0.356 !       0.88 eA-3
C138 0.977 0.093 0.483 !       0.86 eA-3
C139 1.000 0.100 0.873 !       0.83 eA-3
C140 0.999 0.057 0.554 !       0.83 eA-3
C141 0.539 0.270 0.891 !       0.83 eA-3
Q142 0.955 0.329 0.743 !       0.82 eA-3
Q143 0.532 0.187 0.264 !       0.82 eA-3
C144 0.015 0.264 0.976 !       0.82 eA-3
C145 0.530 0.262 0.625 !       0.79 eA-3
Q146 0.525 0.245 0.949 !       0.78 eA-3
C147 0.986 0.019 0.887 !       0.77 eA-3
Q148 0.501 0.203 0.588 !       0.74 eA-3
C149 0.034 0.145 0.310 !       0.74 eA-3
C150 0.961 0.126 0.355 !       0.71 eA-3
C151 0.999 0.049 0.837 !       0.71 eA-3
C152 0.501 0.284 0.688 !       0.68 eA-3
C153 0.970 0.042 0.525 !       0.66 eA-3
Q154 0.931 0.048-0.004 !       0.65 eA-3
C155 0.063 0.150 0.336 !       0.63 eA-3
C156 0.053 0.036 0.459 !       0.62 eA-3
C157 0.963 0.030 0.364 !       0.62 eA-3
Q158 0.535 0.193 0.073 !       0.62 eA-3
C159 0.448 0.282 0.762 !       0.62 eA-3
C160 0.937 0.095 0.495 !       0.61 eA-3
Q161 0.557 0.497 0.785 !       0.60 eA-3
C162 0.964 0.063 0.841 !       0.59 eA-3
C163 0.552 0.484 0.532 !       0.57 eA-3
Q164 0.516 0.219 0.688 !       0.56 eA-3
Q165 0.446 0.234 0.544 !       0.56 eA-3
Q166 0.079 0.065 0.877 !       0.55 eA-3
Q167 0.439 0.205-0.002 !       0.55 eA-3
Q168 0.500 0.192 0.458 !       0.54 eA-3
C169 0.517 0.317 0.804 !       0.54 eA-3
Q170 0.932 0.033 0.284 !       0.54 eA-3
Q171 0.921 0.064 0.377 !       0.54 eA-3
Q172 0.897 0.090 0.432 !       0.52 eA-3
C173 0.477 0.404 0.808 !       0.52 eA-3
Q174 0.419 0.231 0.979 !       0.51 eA-3
Q175 0.502 0.263 0.835 !       0.51 eA-3
C176 0.956 0.026 0.878 !       0.51 eA-3
;
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 0.000 0.000 -0.037 601 157 ' '
2 0.500 0.500 -0.057 601 157 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.1(3)
2 -0.1(3)

