# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_cu_230922lu_lgpz159759_0m
_database_code_depnum_ccdc_archive 'CCDC 2387513'
loop_
_audit_author_name
_audit_author_address
'Hu Huifen'
;NanKai University
China
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2023-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H8 O6 S2), 16(H2 O), C54 H52 N4'
_chemical_formula_sum            'C78 H100 N4 O28 S4'
_chemical_formula_weight         1669.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6216(6)
_cell_length_b                   17.3077(7)
_cell_length_c                   18.5961(8)
_cell_angle_alpha                81.850(2)
_cell_angle_beta                 77.726(2)
_cell_angle_gamma                73.940(2)
_cell_volume                     4100.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9323
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      74.32
_cell_measurement_theta_min      3.43
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8204.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50897
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.420
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13103
_reflns_number_total             16375
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2022.08-RC130 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         16375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1455P)²+6.4510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O14(H14A,H14B), O19(H19A,H19B), O15(H15A,H15B), O13(H13A,H13B), O22(H22A,
 H22B), O27(H27D,H27E), O28(H28A,H28B), O25(H25A,H25B), O23(H23A,H23B)
2.b Free rotating group:
 O26(H26C,H26D), O18(H18A,H18B), O21(H21A,H21B), O17(H17A,H17B), O16(H16A,
 H16B), O20(H20A,H20B), O24(H24A,H24B)
2.c Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C40(H40A,H40B), C26(H26A,H26B), C2(H2A,H2B)
2.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C35(H35), C19(H19), C43(H43), C37(H37), C75(H75), C12(H12),
 C44(H44), C46(H46), C50(H50), C30(H30), C16(H16), C17(H17), C77(H77), C10(H10),
  C47(H47), C66(H66), C78(H78), C7(H7), C31(H31), C13(H13), C9(H9), C65(H65),
 C52(H52), C57(H57), C23(H23), C62(H62), C74(H74), C34(H34), C60(H60), C24(H24),
  C56(H56), C63(H63), C48(H48), C51(H51), C33(H33), C69(H69), C21(H21),
 C72(H72), C59(H59), C25(H25), C38(H38), C71(H71), C39(H39), C68(H68), C5(H5),
 C3(H3), C4(H4)
2.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C27(H27A,H27B,H27C), C1(H1A,H1B,H1C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.08642(6) 0.33758(5) 0.19566(4) 0.03347(19) Uani 1 1 d . . . . .
S4 S 0.35544(7) 1.02885(5) -0.10375(5) 0.0373(2) Uani 1 1 d . . . . .
S2 S 0.46049(7) 0.67862(5) -0.24406(5) 0.0379(2) Uani 1 1 d . . . . .
S3 S -0.09826(8) 0.83627(6) 0.38813(5) 0.0431(2) Uani 1 1 d . . . . .
O7 O 0.3801(2) 0.95309(16) -0.13616(14) 0.0407(6) Uani 1 1 d . . . . .
O1 O 0.1209(2) 0.25061(16) 0.19276(15) 0.0488(7) Uani 1 1 d . . . . .
O3 O -0.0219(2) 0.36837(16) 0.19044(16) 0.0451(6) Uani 1 1 d . . . . .
O26 O 0.5654(3) 0.81595(19) 0.23845(18) 0.0552(7) Uani 1 1 d G . . . .
H26C H 0.593788 0.810581 0.277137 0.083 Uiso 1 1 d G U . . .
H26D H 0.586216 0.852504 0.206296 0.083 Uiso 1 1 d G U . . .
O12 O -0.1612(3) 0.8993(2) 0.43459(17) 0.0617(8) Uani 1 1 d . . . . .
N3 N 0.6593(2) 0.85425(17) -0.10729(16) 0.0327(6) Uani 1 1 d . . . . .
O18 O 0.4008(3) 0.7688(2) -0.44034(18) 0.0602(8) Uani 1 1 d G . . . .
H18A H 0.354072 0.748935 -0.451157 0.090 Uiso 1 1 d G U . . .
H18B H 0.389689 0.764863 -0.392315 0.090 Uiso 1 1 d G U . . .
O2 O 0.1136(3) 0.3642(2) 0.25729(15) 0.0584(8) Uani 1 1 d . . . . .
O21 O -0.1055(3) 0.8514(2) -0.32522(19) 0.0607(8) Uani 1 1 d G . . . .
H21A H -0.068062 0.819101 -0.358330 0.091 Uiso 1 1 d G U . . .
H21B H -0.119075 0.819352 -0.286029 0.091 Uiso 1 1 d G U . . .
N1 N -0.2952(3) 0.47869(19) 0.30177(17) 0.0397(7) Uani 1 1 d . . . . .
O10 O -0.0162(3) 0.78149(19) 0.42305(16) 0.0581(8) Uani 1 1 d . . . . .
O14 O 0.3966(3) 0.6089(2) 0.3912(2) 0.0657(9) Uani 1 1 d . . . . .
H14A H 0.430524 0.631418 0.413254 0.099 Uiso 1 1 d R U . . .
H14B H 0.338844 0.643348 0.383784 0.099 Uiso 1 1 d R U . . .
N4 N 0.1914(2) 0.35201(18) 0.44183(17) 0.0376(6) Uani 1 1 d . . . . .
O9 O 0.2935(3) 1.09516(19) -0.14421(17) 0.0617(9) Uani 1 1 d . . . . .
O11 O -0.1574(3) 0.7931(2) 0.36101(18) 0.0645(9) Uani 1 1 d . . . . .
O6 O 0.3816(3) 0.7239(2) -0.28775(19) 0.0632(9) Uani 1 1 d . . . . .
O8 O 0.4463(3) 1.0469(2) -0.08839(19) 0.0641(9) Uani 1 1 d . . . . .
N2 N 0.2817(2) 0.91155(19) -0.30452(17) 0.0386(6) Uani 1 1 d . . . . .
O17 O -0.0372(3) 0.3959(2) 0.3844(2) 0.0660(9) Uani 1 1 d G . . . .
H17A H 0.015039 0.385441 0.347886 0.099 Uiso 1 1 d G U . . .
H17B H -0.045161 0.348699 0.403652 0.099 Uiso 1 1 d G U . . .
O16 O 0.4089(3) 0.4448(2) 0.4217(2) 0.0686(9) Uani 1 1 d G . . . .
H16A H 0.425430 0.490559 0.417182 0.103 Uiso 1 1 d G U . . .
H16B H 0.427560 0.424052 0.379430 0.103 Uiso 1 1 d G U . . .
O19 O 0.2176(3) 0.8137(3) 0.5041(2) 0.0732(10) Uani 1 1 d . . . . .
H19A H 0.255461 0.795831 0.463021 0.110 Uiso 1 1 d R U . . .
H19B H 0.196661 0.866031 0.498541 0.110 Uiso 1 1 d R U . . .
O15 O 0.5323(3) 0.6623(2) 0.45663(19) 0.0674(9) Uani 1 1 d . . . . .
H15A H 0.559789 0.630030 0.491483 0.101 Uiso 1 1 d R U . . .
H15B H 0.577699 0.659080 0.415693 0.101 Uiso 1 1 d R U . . .
C73 C 0.1477(2) 0.97709(19) 0.11649(18) 0.0292(6) Uani 1 1 d . . . . .
C20 C 0.1577(2) 0.82979(19) -0.00320(18) 0.0296(6) Uani 1 1 d . . . . .
H20 H 0.181906 0.849653 0.032986 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1963(3) 0.4086(2) 0.38489(19) 0.0352(7) Uani 1 1 d . . . . .
H35 H 0.219245 0.392384 0.336102 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1079(2) 0.76704(18) 0.01744(17) 0.0279(6) Uani 1 1 d . . . . .
O13 O 0.2467(3) 0.7489(2) 0.3694(2) 0.0772(11) Uani 1 1 d . . . . .
H13A H 0.192932 0.732880 0.394035 0.116 Uiso 1 1 d R U . . .
H13B H 0.245662 0.745370 0.323375 0.116 Uiso 1 1 d R U . . .
C19 C 0.1720(3) 0.86304(19) -0.07543(18) 0.0309(6) Uani 1 1 d . . . . .
H19 H 0.208123 0.904202 -0.088711 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1341(2) 0.83689(19) -0.12916(17) 0.0284(6) Uani 1 1 d . . . . .
C43 C 0.3482(3) 0.7429(2) 0.13401(17) 0.0320(7) Uani 1 1 d . . . . .
H43 H 0.319468 0.750447 0.184516 0.038 Uiso 1 1 calc R U . . .
O4 O 0.5426(3) 0.6265(2) -0.2891(2) 0.0870(14) Uani 1 1 d . . . . .
C36 C 0.1689(2) 0.4900(2) 0.39525(18) 0.0322(7) Uani 1 1 d . . . . .
C70 C 0.0814(3) 0.9499(2) 0.18435(18) 0.0314(6) Uani 1 1 d . . . . .
O20 O 0.0351(3) 0.7681(3) 0.56100(18) 0.0692(10) Uani 1 1 d G . . . .
H20A H 0.014762 0.770344 0.519280 0.104 Uiso 1 1 d G U . . .
H20B H 0.092708 0.783242 0.548832 0.104 Uiso 1 1 d G U . . .
C61 C 0.3092(3) 0.5121(2) -0.06767(18) 0.0314(6) Uani 1 1 d . . . . .
C37 C 0.1336(3) 0.5112(2) 0.4673(2) 0.0382(7) Uani 1 1 d . . . . .
H37 H 0.111943 0.566489 0.476715 0.046 Uiso 1 1 calc R U . . .
C42 C 0.2957(2) 0.71289(19) 0.09179(17) 0.0288(6) Uani 1 1 d . . . . .
C45 C 0.4837(2) 0.75129(19) 0.02890(17) 0.0298(6) Uani 1 1 d . . . . .
C49 C 0.5773(2) 0.77946(19) -0.00660(18) 0.0301(6) Uani 1 1 d . . . . .
O22 O 0.2486(3) 1.0068(2) 0.3660(2) 0.0739(10) Uani 1 1 d . . . . .
H22A H 0.301263 1.027930 0.358895 0.111 Uiso 1 1 d R U . . .
H22B H 0.201923 1.038930 0.342565 0.111 Uiso 1 1 d R U . . .
O27 O -0.3604(3) 0.7739(2) 0.3706(2) 0.0709(10) Uani 1 1 d . . . . .
H27D H -0.399128 0.797490 0.408887 0.106 Uiso 1 1 d R U . . .
H27E H -0.297768 0.775680 0.372547 0.106 Uiso 1 1 d R U . . .
C75 C 0.3196(3) 0.9714(2) 0.04239(19) 0.0327(7) Uani 1 1 d . . . . .
H75 H 0.393091 0.954603 0.037741 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0296(2) 0.60367(19) 0.13444(19) 0.0326(7) Uani 1 1 d . . . . .
H12 H 0.096107 0.568457 0.119988 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1091(2) 0.71951(18) 0.09018(17) 0.0286(6) Uani 1 1 d . . . . .
C44 C 0.4413(3) 0.7617(2) 0.10316(18) 0.0331(7) Uani 1 1 d . . . . .
H44 H 0.476487 0.781608 0.132500 0.040 Uiso 1 1 calc R U . . .
C46 C 0.4349(3) 0.7174(2) -0.01264(18) 0.0317(6) Uani 1 1 d . . . . .
H46 H 0.464823 0.708353 -0.062723 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0168(2) 0.68672(19) 0.12178(17) 0.0289(6) Uani 1 1 d . . . . .
C28 C 0.1925(2) 0.69790(19) 0.12472(17) 0.0290(6) Uani 1 1 d . . . . .
C50 C 0.6669(3) 0.7621(2) 0.02445(19) 0.0352(7) Uani 1 1 d . . . . .
H50 H 0.670212 0.729984 0.070197 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1088(3) 0.6724(2) 0.25905(18) 0.0334(7) Uani 1 1 d . . . . .
H30 H 0.057584 0.722163 0.255739 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0621(2) 0.74673(19) -0.03536(18) 0.0305(6) Uani 1 1 d . . . . .
H16 H 0.021021 0.708891 -0.021255 0.037 Uiso 1 1 calc R U . . .
C76 C 0.2748(2) 1.01386(19) -0.01676(18) 0.0307(6) Uani 1 1 d . . . . .
C58 C 0.2590(3) 0.4623(2) -0.00638(18) 0.0314(6) Uani 1 1 d . . . . .
C17 C 0.0753(2) 0.7806(2) -0.10788(18) 0.0311(6) Uani 1 1 d . . . . .
H17 H 0.044243 0.765316 -0.142960 0.037 Uiso 1 1 calc R U . . .
C77 C 0.1674(3) 1.04126(19) -0.00900(18) 0.0321(7) Uani 1 1 d . . . . .
H77 H 0.136919 1.072561 -0.048674 0.039 Uiso 1 1 calc R U . . .
C8 C -0.1512(2) 0.6223(2) 0.18945(18) 0.0310(6) Uani 1 1 d . . . . .
C10 C -0.0830(2) 0.73722(19) 0.13986(18) 0.0314(6) Uani 1 1 d . . . . .
H10 H -0.094160 0.793881 0.128304 0.038 Uiso 1 1 calc R U . . .
C47 C 0.3429(2) 0.6969(2) 0.01920(18) 0.0308(6) Uani 1 1 d . . . . .
H47 H 0.311482 0.671753 -0.008655 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1880(2) 0.65113(19) 0.19839(18) 0.0299(6) Uani 1 1 d . . . . .
C55 C 0.1563(3) 0.3815(2) 0.11566(18) 0.0317(6) Uani 1 1 d . . . . .
C32 C 0.1780(3) 0.5484(2) 0.32954(18) 0.0319(7) Uani 1 1 d . . . . .
C66 C 0.2490(3) 0.5743(2) -0.10823(19) 0.0344(7) Uani 1 1 d . . . . .
H66 H 0.175753 0.582242 -0.098689 0.041 Uiso 1 1 calc R U . . .
C78 C 0.1048(2) 1.0227(2) 0.05695(18) 0.0320(7) Uani 1 1 d . . . . .
H78 H 0.031408 1.041360 0.061788 0.038 Uiso 1 1 calc R U . . .
C7 C -0.2179(3) 0.5133(2) 0.26884(19) 0.0361(7) Uani 1 1 d . . . . .
H7 H -0.148415 0.486863 0.274263 0.043 Uiso 1 1 calc R U . . .
O24 O 0.3546(3) 0.8687(3) 0.2873(2) 0.0766(10) Uani 1 1 d G . . . .
H24A H 0.345415 0.905895 0.316751 0.115 Uiso 1 1 d G U . . .
H24B H 0.341592 0.827324 0.316526 0.115 Uiso 1 1 d G U . . .
C31 C 0.1038(3) 0.6220(2) 0.32399(18) 0.0340(7) Uani 1 1 d . . . . .
H31 H 0.049709 0.637635 0.364824 0.041 Uiso 1 1 calc R U . . .
C13 C -0.0529(3) 0.5716(2) 0.16765(19) 0.0333(7) Uani 1 1 d . . . . .
H13 H -0.042751 0.514714 0.175713 0.040 Uiso 1 1 calc R U . . .
C9 C -0.1655(3) 0.7054(2) 0.17444(19) 0.0328(7) Uani 1 1 d . . . . .
H9 H -0.232417 0.740530 0.188026 0.039 Uiso 1 1 calc R U . . .
C6 C -0.2383(3) 0.5869(2) 0.22717(18) 0.0332(7) Uani 1 1 d . . . . .
C65 C 0.2936(3) 0.6249(2) -0.16230(19) 0.0350(7) Uani 1 1 d . . . . .
H65 H 0.251072 0.667062 -0.189096 0.042 Uiso 1 1 calc R U . . .
C52 C 0.7453(3) 0.8373(2) -0.0776(2) 0.0348(7) Uani 1 1 d . . . . .
H52 H 0.803082 0.857069 -0.102596 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1590(2) 0.86728(19) -0.20767(18) 0.0298(6) Uani 1 1 d . . . . .
C57 C 0.3041(3) 0.4313(2) 0.05589(19) 0.0355(7) Uani 1 1 d . . . . .
H57 H 0.370867 0.437761 0.056812 0.043 Uiso 1 1 calc R U . . .
C67 C -0.0326(3) 0.8842(2) 0.30920(18) 0.0349(7) Uani 1 1 d . . . . .
C23 C 0.0940(3) 0.8754(2) -0.2584(2) 0.0371(7) Uani 1 1 d . . . . .
H23 H 0.029111 0.862157 -0.242888 0.045 Uiso 1 1 calc R U . . .
C62 C 0.4171(3) 0.5007(2) -0.08448(19) 0.0357(7) Uani 1 1 d . . . . .
H62 H 0.460258 0.458030 -0.058559 0.043 Uiso 1 1 calc R U . . .
C74 C 0.2565(3) 0.9535(2) 0.10839(19) 0.0330(7) Uani 1 1 d . . . . .
H74 H 0.287508 0.924722 0.148774 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2652(3) 0.5796(2) 0.20686(19) 0.0371(7) Uani 1 1 d . . . . .
H34 H 0.322599 0.565867 0.167691 0.045 Uiso 1 1 calc R U . . .
C64 C 0.4008(3) 0.6134(2) -0.17694(18) 0.0325(7) Uani 1 1 d . . . . .
C60 C 0.1116(3) 0.4096(2) 0.05321(19) 0.0343(7) Uani 1 1 d . . . . .
H60 H 0.045725 0.401618 0.051963 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1238(3) 0.9027(2) -0.3312(2) 0.0434(8) Uani 1 1 d . . . . .
H24 H 0.079190 0.908807 -0.365635 0.052 Uiso 1 1 calc R U . . .
C56 C 0.2543(3) 0.3912(2) 0.11639(19) 0.0365(7) Uani 1 1 d . . . . .
H56 H 0.286650 0.370577 0.158061 0.044 Uiso 1 1 calc R U . . .
C63 C 0.4616(3) 0.5507(2) -0.13814(19) 0.0365(7) Uani 1 1 d . . . . .
H63 H 0.534994 0.541935 -0.148704 0.044 Uiso 1 1 calc R U . . .
C48 C 0.5762(2) 0.8269(2) -0.07322(19) 0.0322(7) Uani 1 1 d . . . . .
H48 H 0.515961 0.840292 -0.095134 0.039 Uiso 1 1 calc R U . . .
C51 C 0.7500(3) 0.7915(2) -0.0114(2) 0.0371(7) Uani 1 1 d . . . . .
H51 H 0.810658 0.780144 0.009749 0.045 Uiso 1 1 calc R U . . .
C33 C 0.2597(3) 0.5287(2) 0.2707(2) 0.0400(8) Uani 1 1 d . . . . .
H33 H 0.312193 0.479822 0.274652 0.048 Uiso 1 1 calc R U . . .
O5 O 0.4852(5) 0.7312(3) -0.2037(2) 0.114(2) Uani 1 1 d . . . . .
C69 C 0.1112(3) 0.9395(2) 0.25316(19) 0.0385(8) Uani 1 1 d . . . . .
H69 H 0.171449 0.954774 0.257424 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2534(3) 0.8861(2) -0.23321(19) 0.0341(7) Uani 1 1 d . . . . .
H21 H 0.299204 0.881008 -0.199755 0.041 Uiso 1 1 calc R U . . .
C72 C -0.0665(3) 0.8976(2) 0.2420(2) 0.0381(7) Uani 1 1 d . . . . .
H72 H -0.128626 0.884758 0.238492 0.046 Uiso 1 1 calc R U . . .
C59 C 0.1624(3) 0.4490(2) -0.00727(19) 0.0357(7) Uani 1 1 d . . . . .
H59 H 0.131301 0.467296 -0.049814 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2184(3) 0.9209(2) -0.3534(2) 0.0435(8) Uani 1 1 d . . . . .
H25 H 0.239014 0.940050 -0.403313 0.052 Uiso 1 1 calc R U . . .
C38 C 0.1299(3) 0.4514(2) 0.5257(2) 0.0424(8) Uani 1 1 d . . . . .
H38 H 0.106829 0.465848 0.575085 0.051 Uiso 1 1 calc R U . . .
O28 O 0.1031(4) 0.9867(3) 0.4945(2) 0.0925(14) Uani 1 1 d . . . . .
H28A H 0.151713 0.993734 0.457302 0.139 Uiso 1 1 d R U . . .
H28B H 0.111023 1.006254 0.532862 0.139 Uiso 1 1 d R U . . .
C71 C -0.0094(3) 0.9297(2) 0.18046(19) 0.0361(7) Uani 1 1 d . . . . .
H71 H -0.032460 0.938241 0.134533 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1596(3) 0.3721(2) 0.5119(2) 0.0423(8) Uani 1 1 d . . . . .
H39 H 0.157714 0.331148 0.551602 0.051 Uiso 1 1 calc R U . . .
C53 C 0.6529(3) 0.9053(2) -0.1791(2) 0.0424(8) Uani 1 1 d . . . . .
H53A H 0.718124 0.922548 -0.196742 0.051 Uiso 1 1 calc R U . . .
H53B H 0.594993 0.954341 -0.171312 0.051 Uiso 1 1 calc R U . . .
C68 C 0.0547(3) 0.9073(2) 0.3152(2) 0.0419(8) Uani 1 1 d . . . . .
H68 H 0.075621 0.900990 0.361744 0.050 Uiso 1 1 calc R U . . .
C5 C -0.3417(3) 0.6245(2) 0.2219(2) 0.0405(8) Uani 1 1 d . . . . .
H5 H -0.358780 0.675794 0.195046 0.049 Uiso 1 1 calc R U . . .
C3 C -0.3947(3) 0.5141(3) 0.2952(2) 0.0472(9) Uani 1 1 d . . . . .
H3 H -0.447828 0.488118 0.318244 0.057 Uiso 1 1 calc R U . . .
C4 C -0.4193(3) 0.5872(3) 0.2557(2) 0.0488(9) Uani 1 1 d . . . . .
H4 H -0.489539 0.612315 0.251430 0.059 Uiso 1 1 calc R U . . .
C40 C 0.2235(4) 0.2658(2) 0.4257(3) 0.0502(10) Uani 1 1 d . . . . .
H40A H 0.195057 0.232654 0.468727 0.060 Uiso 1 1 calc R U . . .
H40B H 0.194585 0.259998 0.382782 0.060 Uiso 1 1 calc R U . . .
C54 C 0.6361(3) 0.8602(3) -0.2366(2) 0.0514(10) Uani 1 1 d . . . . .
H54A H 0.633713 0.894643 -0.283089 0.077 Uiso 1 1 calc R U . . .
H54B H 0.570219 0.844847 -0.220015 0.077 Uiso 1 1 calc R U . . .
H54C H 0.693222 0.811465 -0.244196 0.077 Uiso 1 1 calc R U . . .
O25 O -0.4883(5) 0.8787(3) 0.4771(3) 0.1039(16) Uani 1 1 d . . . . .
H25A H -0.464189 0.911202 0.496191 0.156 Uiso 1 1 d R U . . .
H25B H -0.555249 0.897032 0.480791 0.156 Uiso 1 1 d R U . . .
C26 C 0.3846(3) 0.9298(3) -0.3290(2) 0.0507(10) Uani 1 1 d . . . . .
H26A H 0.412172 0.917039 -0.380843 0.061 Uiso 1 1 calc R U . . .
H26B H 0.433849 0.895514 -0.298043 0.061 Uiso 1 1 calc R U . . .
C2 C -0.2701(4) 0.4002(3) 0.3477(2) 0.0531(10) Uani 1 1 d . . . . .
H2A H -0.194655 0.374698 0.336024 0.064 Uiso 1 1 calc R U . . .
H2B H -0.307528 0.363303 0.336055 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3767(4) 1.0169(3) -0.3232(3) 0.0601(12) Uani 1 1 d . . . . .
H27A H 0.328008 1.050949 -0.353875 0.090 Uiso 1 1 calc R U . . .
H27B H 0.445275 1.027579 -0.340444 0.090 Uiso 1 1 calc R U . . .
H27C H 0.351608 1.029215 -0.271664 0.090 Uiso 1 1 calc R U . . .
C1 C -0.3011(4) 0.4134(4) 0.4281(3) 0.0643(13) Uani 1 1 d . . . . .
H1A H -0.269852 0.454308 0.438482 0.096 Uiso 1 1 calc R U . . .
H1B H -0.276837 0.362650 0.457546 0.096 Uiso 1 1 calc R U . . .
H1C H -0.376957 0.431885 0.440945 0.096 Uiso 1 1 calc R U . . .
O23 O -0.3685(5) 0.9743(4) 0.5364(4) 0.1221(19) Uani 1 1 d . . . . .
H23A H -0.311183 0.938066 0.522949 0.183 Uiso 1 1 d R U . . .
H23B H -0.399473 0.951946 0.576449 0.183 Uiso 1 1 d R U . . .
C41 C 0.3376(5) 0.2361(3) 0.4095(4) 0.0821(18) Uani 1 1 d . . . . .
H41A H 0.365603 0.267502 0.365799 0.123 Uiso 1 1 calc R U . . .
H41B H 0.356595 0.179053 0.400224 0.123 Uiso 1 1 calc R U . . .
H41C H 0.366308 0.242071 0.451886 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.453(3) . ?
S1 O3 1.442(3) . ?
S1 O2 1.445(3) . ?
S1 C55 1.782(3) . ?
S4 O7 1.446(3) . ?
S4 O9 1.444(3) . ?
S4 O8 1.449(3) . ?
S4 C76 1.781(3) . ?
S2 O6 1.468(3) . ?
S2 O4 1.422(4) . ?
S2 C64 1.780(3) . ?
S2 O5 1.406(4) . ?
S3 O12 1.451(3) . ?
S3 O10 1.456(3) . ?
S3 O11 1.439(3) . ?
S3 C67 1.775(3) . ?
O26 H26C 0.8695 . ?
O26 H26D 0.8709 . ?
N3 C52 1.341(4) . ?
N3 C48 1.347(4) . ?
N3 C53 1.498(5) . ?
O18 H18A 0.8705 . ?
O18 H18B 0.8696 . ?
O21 H21A 0.8702 . ?
O21 H21B 0.8703 . ?
N1 C7 1.347(4) . ?
N1 C3 1.349(5) . ?
N1 C2 1.493(5) . ?
O14 H14A 0.8704 . ?
O14 H14B 0.8698 . ?
N4 C35 1.340(4) . ?
N4 C39 1.345(5) . ?
N4 C40 1.490(5) . ?
N2 C21 1.346(4) . ?
N2 C25 1.347(5) . ?
N2 C26 1.485(5) . ?
O17 H17A 0.8701 . ?
O17 H17B 0.8702 . ?
O16 H16A 0.8700 . ?
O16 H16B 0.8703 . ?
O19 H19A 0.8704 . ?
O19 H19B 0.8695 . ?
O15 H15A 0.8699 . ?
O15 H15B 0.8705 . ?
C73 C70 1.487(5) . ?
C73 C78 1.401(4) . ?
C73 C74 1.405(5) . ?
C20 H20 0.9500 . ?
C20 C15 1.402(4) . ?
C20 C19 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(5) . ?
C15 C14 1.481(4) . ?
C15 C16 1.399(5) . ?
O13 H13A 0.8697 . ?
O13 H13B 0.8704 . ?
C19 H19 0.9500 . ?
C19 C18 1.395(5) . ?
C18 C17 1.391(5) . ?
C18 C22 1.481(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.399(5) . ?
C43 C44 1.382(5) . ?
C36 C37 1.389(5) . ?
C36 C32 1.478(4) . ?
C70 C69 1.397(5) . ?
C70 C71 1.393(5) . ?
O20 H20A 0.8701 . ?
O20 H20B 0.8700 . ?
C61 C58 1.492(5) . ?
C61 C66 1.393(5) . ?
C61 C62 1.401(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(5) . ?
C42 C28 1.487(4) . ?
C42 C47 1.396(4) . ?
C45 C49 1.481(4) . ?
C45 C44 1.395(5) . ?
C45 C46 1.394(5) . ?
C49 C50 1.400(5) . ?
C49 C48 1.386(5) . ?
O22 H22A 0.8696 . ?
O22 H22B 0.8701 . ?
O27 H27D 0.8694 . ?
O27 H27E 0.8703 . ?
C75 H75 0.9500 . ?
C75 C76 1.390(5) . ?
C75 C74 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(5) . ?
C12 C13 1.380(5) . ?
C14 C11 1.495(4) . ?
C14 C28 1.360(4) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.385(5) . ?
C11 C10 1.398(4) . ?
C28 C29 1.488(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.398(5) . ?
C30 C31 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C76 C77 1.390(5) . ?
C58 C57 1.397(5) . ?
C58 C59 1.401(5) . ?
C17 H17 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.389(5) . ?
C8 C13 1.395(5) . ?
C8 C9 1.393(5) . ?
C8 C6 1.483(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(5) . ?
C47 H47 0.9500 . ?
C29 C34 1.399(4) . ?
C55 C60 1.390(5) . ?
C55 C56 1.393(5) . ?
C32 C31 1.397(5) . ?
C32 C33 1.389(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.390(5) . ?
C78 H78 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.385(5) . ?
O24 H24A 0.8699 . ?
O24 H24B 0.8703 . ?
C31 H31 0.9500 . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C6 C5 1.396(5) . ?
C65 H65 0.9500 . ?
C65 C64 1.390(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.370(5) . ?
C22 C23 1.393(5) . ?
C22 C21 1.384(5) . ?
C57 H57 0.9500 . ?
C57 C56 1.386(5) . ?
C67 C72 1.390(5) . ?
C67 C68 1.385(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(5) . ?
C74 H74 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.376(5) . ?
C64 C63 1.386(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.387(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(6) . ?
C56 H56 0.9500 . ?
C63 H63 0.9500 . ?
C48 H48 0.9500 . ?
C51 H51 0.9500 . ?
C33 H33 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.383(5) . ?
C21 H21 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.380(5) . ?
C59 H59 0.9500 . ?
C25 H25 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.366(6) . ?
O28 H28A 0.8700 . ?
O28 H28B 0.8699 . ?
C71 H71 0.9500 . ?
C39 H39 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.499(6) . ?
C68 H68 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(6) . ?
C4 H4 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.473(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O25 H25A 0.8705 . ?
O25 H25B 0.8701 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.499(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.497(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O23 H23A 0.8697 . ?
O23 H23B 0.8707 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
O1 S1 C55 107.13(15) . . ?
O3 S1 O1 111.90(17) . . ?
O3 S1 O2 113.53(19) . . ?
O3 S1 C55 105.84(16) . . ?
O2 S1 O1 112.8(2) . . ?
O2 S1 C55 104.90(16) . . ?
O7 S4 O8 112.56(19) . . ?
O7 S4 C76 104.66(15) . . ?
O9 S4 O7 113.30(19) . . ?
O9 S4 O8 113.0(2) . . ?
O9 S4 C76 105.78(16) . . ?
O8 S4 C76 106.69(17) . . ?
O6 S2 C64 106.49(17) . . ?
O4 S2 O6 109.9(2) . . ?
O4 S2 C64 105.27(19) . . ?
O5 S2 O6 110.0(3) . . ?
O5 S2 O4 118.7(4) . . ?
O5 S2 C64 105.62(19) . . ?
O12 S3 O10 112.2(2) . . ?
O12 S3 C67 106.94(17) . . ?
O10 S3 C67 104.99(18) . . ?
O11 S3 O12 114.1(2) . . ?
O11 S3 O10 111.6(2) . . ?
O11 S3 C67 106.30(18) . . ?
H26C O26 H26D 109.4 . . ?
C52 N3 C48 121.2(3) . . ?
C52 N3 C53 120.6(3) . . ?
C48 N3 C53 118.2(3) . . ?
H18A O18 H18B 104.5 . . ?
H21A O21 H21B 104.5 . . ?
C7 N1 C3 121.4(3) . . ?
C7 N1 C2 119.1(3) . . ?
C3 N1 C2 119.4(3) . . ?
H14A O14 H14B 109.5 . . ?
C35 N4 C39 121.2(3) . . ?
C35 N4 C40 118.2(3) . . ?
C39 N4 C40 120.6(3) . . ?
C21 N2 C25 121.2(3) . . ?
C21 N2 C26 118.9(3) . . ?
C25 N2 C26 119.9(3) . . ?
H17A O17 H17B 104.5 . . ?
H16A O16 H16B 109.5 . . ?
H19A O19 H19B 109.5 . . ?
H15A O15 H15B 109.5 . . ?
C78 C73 C70 121.6(3) . . ?
C78 C73 C74 117.7(3) . . ?
C74 C73 C70 120.6(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C15 120.8(3) . . ?
N4 C35 H35 119.1 . . ?
N4 C35 C36 121.8(3) . . ?
C36 C35 H35 119.1 . . ?
C20 C15 C14 122.1(3) . . ?
C16 C15 C20 117.5(3) . . ?
C16 C15 C14 120.3(3) . . ?
H13A O13 H13B 104.5 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C19 C18 C22 120.1(3) . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 C22 121.0(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C44 C43 C42 120.8(3) . . ?
C35 C36 C37 117.3(3) . . ?
C35 C36 C32 118.4(3) . . ?
C37 C36 C32 124.3(3) . . ?
C69 C70 C73 121.0(3) . . ?
C71 C70 C73 120.9(3) . . ?
C71 C70 C69 118.0(3) . . ?
H20A O20 H20B 104.5 . . ?
C66 C61 C58 120.6(3) . . ?
C66 C61 C62 117.7(3) . . ?
C62 C61 C58 121.7(3) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C43 C42 C28 119.9(3) . . ?
C47 C42 C43 118.6(3) . . ?
C47 C42 C28 121.5(3) . . ?
C44 C45 C49 120.2(3) . . ?
C46 C45 C49 120.0(3) . . ?
C46 C45 C44 119.7(3) . . ?
C50 C49 C45 123.3(3) . . ?
C48 C49 C45 118.8(3) . . ?
C48 C49 C50 117.8(3) . . ?
H22A O22 H22B 107.8 . . ?
H27D O27 H27E 104.5 . . ?
C76 C75 H75 120.1 . . ?
C76 C75 C74 119.7(3) . . ?
C74 C75 H75 120.1 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C15 C14 C11 116.5(3) . . ?
C28 C14 C15 123.7(3) . . ?
C28 C14 C11 119.4(3) . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C12 C11 C14 119.6(3) . . ?
C12 C11 C10 118.4(3) . . ?
C10 C11 C14 121.9(3) . . ?
C42 C28 C29 114.4(3) . . ?
C14 C28 C42 124.4(3) . . ?
C14 C28 C29 121.0(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(3) . . ?
C51 C50 H50 120.1 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.2 . . ?
C75 C76 S4 119.6(2) . . ?
C75 C76 C77 120.1(3) . . ?
C77 C76 S4 120.2(2) . . ?
C57 C58 C61 120.9(3) . . ?
C57 C58 C59 117.7(3) . . ?
C59 C58 C61 121.2(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C76 C77 H77 120.1 . . ?
C78 C77 C76 119.8(3) . . ?
C78 C77 H77 120.1 . . ?
C13 C8 C6 119.7(3) . . ?
C9 C8 C13 119.0(3) . . ?
C9 C8 C6 121.4(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.7(3) . . ?
C46 C47 H47 119.6 . . ?
C30 C29 C28 123.9(3) . . ?
C30 C29 C34 117.7(3) . . ?
C34 C29 C28 118.3(3) . . ?
C60 C55 S1 120.2(3) . . ?
C60 C55 C56 119.5(3) . . ?
C56 C55 S1 120.2(3) . . ?
C31 C32 C36 121.4(3) . . ?
C33 C32 C36 119.6(3) . . ?
C33 C32 C31 119.0(3) . . ?
C61 C66 H66 119.2 . . ?
C65 C66 C61 121.6(3) . . ?
C65 C66 H66 119.2 . . ?
C73 C78 H78 119.4 . . ?
C77 C78 C73 121.3(3) . . ?
C77 C78 H78 119.4 . . ?
N1 C7 H7 119.6 . . ?
N1 C7 C6 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
H24A O24 H24B 104.5 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C7 C6 C8 119.7(3) . . ?
C7 C6 C5 117.7(3) . . ?
C5 C6 C8 122.7(3) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 C66 119.6(3) . . ?
C64 C65 H65 120.2 . . ?
N3 C52 H52 119.9 . . ?
N3 C52 C51 120.3(3) . . ?
C51 C52 H52 119.9 . . ?
C23 C22 C18 123.6(3) . . ?
C21 C22 C18 118.6(3) . . ?
C21 C22 C23 117.7(3) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 C58 121.8(3) . . ?
C56 C57 H57 119.1 . . ?
C72 C67 S3 121.2(3) . . ?
C68 C67 S3 118.8(3) . . ?
C68 C67 C72 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.2(3) . . ?
C75 C74 H74 119.4 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C65 C64 S2 120.9(3) . . ?
C63 C64 S2 119.8(3) . . ?
C63 C64 C65 119.2(3) . . ?
C55 C60 H60 119.7 . . ?
C59 C60 C55 120.5(3) . . ?
C59 C60 H60 119.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.6(3) . . ?
C57 C56 H56 120.2 . . ?
C62 C63 C64 121.0(3) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
N3 C48 C49 120.9(3) . . ?
N3 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 119.9(3) . . ?
C52 C51 H51 120.0 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C70 C69 H69 119.4 . . ?
C68 C69 C70 121.2(3) . . ?
C68 C69 H69 119.4 . . ?
N2 C21 C22 121.3(3) . . ?
N2 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C67 C72 H72 120.2 . . ?
C71 C72 C67 119.7(3) . . ?
C71 C72 H72 120.2 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.8(3) . . ?
C60 C59 H59 119.6 . . ?
N2 C25 C24 119.9(3) . . ?
N2 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
H28A O28 H28B 109.4 . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.3(3) . . ?
C72 C71 H71 119.4 . . ?
N4 C39 C38 119.9(3) . . ?
N4 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
N3 C53 H53A 109.4 . . ?
N3 C53 H53B 109.4 . . ?
N3 C53 C54 111.4(3) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.7(3) . . ?
C69 C68 H68 120.2 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
N1 C3 H3 119.9 . . ?
N1 C3 C4 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
N4 C40 H40A 109.4 . . ?
N4 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 N4 111.1(4) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H25A O25 H25B 109.5 . . ?
N2 C26 H26A 109.4 . . ?
N2 C26 H26B 109.4 . . ?
N2 C26 C27 111.1(4) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C1 110.3(4) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H23A O23 H23B 104.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O26 H26C O27 0.87 1.94 2.782(5) 164.2 1_655 yes
O18 H18A O19 0.87 2.16 2.773(5) 127.6 1_554 yes
O18 H18B O6 0.87 1.96 2.810(5) 164.0 . yes
O21 H21A O20 0.87 1.95 2.799(5) 165.3 1_554 yes
O21 H21B O1 0.87 1.97 2.825(4) 167.3 2_565 yes
O14 H14A O15 0.87 1.97 2.823(5) 167.6 . yes
O14 H14B O13 0.87 1.93 2.745(5) 155.9 . yes
O17 H17A O2 0.87 1.93 2.790(4) 170.6 . yes
O17 H17B O20 0.87 2.01 2.871(6) 169.0 2_566 yes
O16 H16A O14 0.87 1.99 2.783(5) 151.8 . yes
O16 H16B O4 0.87 1.92 2.787(6) 174.3 2_665 yes
O19 H19A O13 0.87 2.06 2.796(6) 141.7 . yes
O15 H15A O16 0.87 1.96 2.820(5) 167.6 2_666 yes
O20 H20A O10 0.87 1.90 2.761(5) 172.9 . yes
O20 H20B O19 0.87 1.91 2.765(5) 169.5 . yes
O22 H22A O23 0.87 2.31 2.792(7) 114.8 2_576 yes
O22 H22B O21 0.87 2.02 2.803(5) 150.0 2_575 yes
O27 H27D O25 0.87 1.99 2.838(7) 164.1 . yes
O27 H27E O11 0.87 1.98 2.841(5) 169.9 . yes
O24 H24A O22 0.87 2.07 2.850(6) 148.5 . yes
O28 H28A O22 0.87 1.94 2.809(6) 172.4 . yes
O28 H28B O12 0.87 2.14 2.881(6) 142.8 2_576 yes
O25 H25B O23 0.87 2.19 2.760(8) 122.8 2_476 yes

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 C55 C60 C59 175.3(3) . . . . ?
S1 C55 C56 C57 -174.9(3) . . . . ?
S4 C76 C77 C78 174.0(3) . . . . ?
S2 C64 C63 C62 178.2(3) . . . . ?
S3 C67 C72 C71 -175.4(3) . . . . ?
S3 C67 C68 C69 175.5(3) . . . . ?
O7 S4 C76 C75 78.8(3) . . . . ?
O7 S4 C76 C77 -98.2(3) . . . . ?
O1 S1 C55 C60 97.0(3) . . . . ?
O1 S1 C55 C56 -85.9(3) . . . . ?
O3 S1 C55 C60 -22.6(3) . . . . ?
O3 S1 C55 C56 154.6(3) . . . . ?
O12 S3 C67 C72 -102.0(3) . . . . ?
O12 S3 C67 C68 78.9(3) . . . . ?
N3 C52 C51 C50 0.7(5) . . . . ?
O2 S1 C55 C60 -142.9(3) . . . . ?
O2 S1 C55 C56 34.2(3) . . . . ?
N1 C7 C6 C8 -177.9(3) . . . . ?
N1 C7 C6 C5 1.3(5) . . . . ?
N1 C3 C4 C5 0.5(6) . . . . ?
O10 S3 C67 C72 138.7(3) . . . . ?
O10 S3 C67 C68 -40.5(3) . . . . ?
N4 C35 C36 C37 -1.4(5) . . . . ?
N4 C35 C36 C32 179.1(3) . . . . ?
O9 S4 C76 C75 -161.2(3) . . . . ?
O9 S4 C76 C77 21.7(3) . . . . ?
O11 S3 C67 C72 20.3(4) . . . . ?
O11 S3 C67 C68 -158.9(3) . . . . ?
O6 S2 C64 C65 -14.7(4) . . . . ?
O6 S2 C64 C63 165.8(3) . . . . ?
O8 S4 C76 C75 -40.6(3) . . . . ?
O8 S4 C76 C77 142.3(3) . . . . ?
C73 C70 C69 C68 -174.0(3) . . . . ?
C73 C70 C71 C72 174.1(3) . . . . ?
C20 C15 C14 C11 149.8(3) . . . . ?
C20 C15 C14 C28 -37.1(5) . . . . ?
C20 C15 C16 C17 7.2(5) . . . . ?
C20 C19 C18 C17 4.4(5) . . . . ?
C20 C19 C18 C22 -174.0(3) . . . . ?
C35 N4 C39 C38 1.1(6) . . . . ?
C35 N4 C40 C41 77.6(5) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
C35 C36 C32 C31 141.1(3) . . . . ?
C35 C36 C32 C33 -36.4(5) . . . . ?
C15 C20 C19 C18 2.2(5) . . . . ?
C15 C14 C11 C12 117.9(3) . . . . ?
C15 C14 C11 C10 -62.6(4) . . . . ?
C15 C14 C28 C42 -5.3(5) . . . . ?
C15 C14 C28 C29 179.0(3) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C19 C20 C15 C14 167.9(3) . . . . ?
C19 C20 C15 C16 -7.9(5) . . . . ?
C19 C18 C17 C16 -5.0(5) . . . . ?
C19 C18 C22 C23 -150.5(3) . . . . ?
C19 C18 C22 C21 31.9(4) . . . . ?
C18 C22 C23 C24 -178.6(3) . . . . ?
C18 C22 C21 N2 177.9(3) . . . . ?
C43 C42 C28 C14 135.3(3) . . . . ?
C43 C42 C28 C29 -48.8(4) . . . . ?
C43 C42 C47 C46 -6.0(5) . . . . ?
O4 S2 C64 C65 -131.3(3) . . . . ?
O4 S2 C64 C63 49.2(4) . . . . ?
C36 C37 C38 C39 -1.0(6) . . . . ?
C36 C32 C31 C30 -173.9(3) . . . . ?
C36 C32 C33 C34 175.0(3) . . . . ?
C70 C73 C78 C77 -173.7(3) . . . . ?
C70 C73 C74 C75 173.3(3) . . . . ?
C70 C69 C68 C67 0.6(6) . . . . ?
C61 C58 C57 C56 173.9(3) . . . . ?
C61 C58 C59 C60 -173.5(3) . . . . ?
C61 C66 C65 C64 0.3(5) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
C37 C36 C32 C31 -38.4(5) . . . . ?
C37 C36 C32 C33 144.1(4) . . . . ?
C37 C38 C39 N4 -0.5(6) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C42 C28 C29 C30 133.5(3) . . . . ?
C42 C28 C29 C34 -49.4(4) . . . . ?
C45 C49 C50 C51 -179.0(3) . . . . ?
C45 C49 C48 N3 179.6(3) . . . . ?
C45 C46 C47 C42 2.7(5) . . . . ?
C49 C45 C44 C43 173.4(3) . . . . ?
C49 C45 C46 C47 -174.9(3) . . . . ?
C49 C50 C51 C52 -0.5(5) . . . . ?
C75 C76 C77 C78 -3.1(5) . . . . ?
C12 C11 C10 C9 4.6(5) . . . . ?
C14 C15 C16 C17 -168.6(3) . . . . ?
C14 C11 C10 C9 -174.8(3) . . . . ?
C14 C28 C29 C30 -50.5(5) . . . . ?
C14 C28 C29 C34 126.6(4) . . . . ?
C44 C43 C42 C28 -176.2(3) . . . . ?
C44 C43 C42 C47 4.4(5) . . . . ?
C44 C45 C49 C50 48.6(5) . . . . ?
C44 C45 C49 C48 -130.0(3) . . . . ?
C44 C45 C46 C47 2.3(5) . . . . ?
C46 C45 C49 C50 -134.1(4) . . . . ?
C46 C45 C49 C48 47.3(4) . . . . ?
C46 C45 C44 C43 -3.9(5) . . . . ?
C11 C12 C13 C8 -0.2(5) . . . . ?
C11 C14 C28 C42 167.5(3) . . . . ?
C11 C14 C28 C29 -8.1(5) . . . . ?
C11 C10 C9 C8 -2.3(5) . . . . ?
C28 C42 C47 C46 174.6(3) . . . . ?
C28 C14 C11 C12 -55.4(4) . . . . ?
C28 C14 C11 C10 124.1(4) . . . . ?
C28 C29 C34 C33 -172.7(3) . . . . ?
C50 C49 C48 N3 0.9(5) . . . . ?
C30 C29 C34 C33 4.6(6) . . . . ?
C16 C15 C14 C11 -34.5(4) . . . . ?
C16 C15 C14 C28 138.5(3) . . . . ?
C76 C75 C74 C73 0.4(5) . . . . ?
C76 C77 C78 C73 0.4(5) . . . . ?
C58 C61 C66 C65 175.7(3) . . . . ?
C58 C61 C62 C63 -175.8(3) . . . . ?
C58 C57 C56 C55 -0.1(6) . . . . ?
C17 C18 C22 C23 31.2(5) . . . . ?
C17 C18 C22 C21 -146.4(3) . . . . ?
C8 C6 C5 C4 177.3(4) . . . . ?
C47 C42 C28 C14 -45.3(5) . . . . ?
C47 C42 C28 C29 130.6(3) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C29 C34 C33 C32 -1.6(6) . . . . ?
C55 C60 C59 C58 -0.8(5) . . . . ?
C32 C36 C37 C38 -178.6(3) . . . . ?
C66 C61 C58 C57 -147.1(3) . . . . ?
C66 C61 C58 C59 29.1(5) . . . . ?
C66 C61 C62 C63 1.5(5) . . . . ?
C66 C65 C64 S2 -178.4(3) . . . . ?
C66 C65 C64 C63 1.2(5) . . . . ?
C78 C73 C70 C69 -149.8(3) . . . . ?
C78 C73 C70 C71 34.0(5) . . . . ?
C78 C73 C74 C75 -3.0(5) . . . . ?
C7 N1 C3 C4 -1.1(6) . . . . ?
C7 N1 C2 C1 103.6(4) . . . . ?
C7 C6 C5 C4 -1.9(6) . . . . ?
C31 C30 C29 C28 173.6(3) . . . . ?
C31 C30 C29 C34 -3.5(5) . . . . ?
C31 C32 C33 C34 -2.5(6) . . . . ?
C13 C12 C11 C14 176.1(3) . . . . ?
C13 C12 C11 C10 -3.4(5) . . . . ?
C13 C8 C9 C10 -1.4(5) . . . . ?
C13 C8 C6 C7 28.4(5) . . . . ?
C13 C8 C6 C5 -150.9(4) . . . . ?
C9 C8 C13 C12 2.6(5) . . . . ?
C9 C8 C6 C7 -152.4(3) . . . . ?
C9 C8 C6 C5 28.4(5) . . . . ?
C6 C8 C13 C12 -178.1(3) . . . . ?
C6 C8 C9 C10 179.3(3) . . . . ?
C6 C5 C4 C3 1.1(6) . . . . ?
C65 C64 C63 C62 -1.3(5) . . . . ?
C52 N3 C48 C49 -0.7(5) . . . . ?
C52 N3 C53 C54 119.8(4) . . . . ?
C22 C18 C17 C16 173.3(3) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C57 C58 C59 C60 2.9(5) . . . . ?
C67 C72 C71 C70 -0.7(6) . . . . ?
C23 C22 C21 N2 0.1(5) . . . . ?
C23 C24 C25 N2 0.5(6) . . . . ?
C62 C61 C58 C57 30.1(5) . . . . ?
C62 C61 C58 C59 -153.7(3) . . . . ?
C62 C61 C66 C65 -1.6(5) . . . . ?
C74 C73 C70 C69 34.1(5) . . . . ?
C74 C73 C70 C71 -142.2(3) . . . . ?
C74 C73 C78 C77 2.6(5) . . . . ?
C74 C75 C76 S4 -174.4(3) . . . . ?
C74 C75 C76 C77 2.7(5) . . . . ?
C60 C55 C56 C57 2.3(5) . . . . ?
C56 C55 C60 C59 -1.8(5) . . . . ?
C48 N3 C52 C51 -0.1(5) . . . . ?
C48 N3 C53 C54 -61.0(4) . . . . ?
C48 C49 C50 C51 -0.3(5) . . . . ?
C33 C32 C31 C30 3.6(5) . . . . ?
O5 S2 C64 C65 102.3(4) . . . . ?
O5 S2 C64 C63 -77.2(4) . . . . ?
C69 C70 C71 C72 -2.3(5) . . . . ?
C21 N2 C25 C24 -1.4(6) . . . . ?
C21 N2 C26 C27 -91.3(4) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C72 C67 C68 C69 -3.7(6) . . . . ?
C59 C58 C57 C56 -2.4(5) . . . . ?
C25 N2 C21 C22 1.1(5) . . . . ?
C25 N2 C26 C27 88.4(5) . . . . ?
C71 C70 C69 C68 2.3(5) . . . . ?
C39 N4 C35 C36 -0.1(5) . . . . ?
C39 N4 C40 C41 -101.6(5) . . . . ?
C53 N3 C52 C51 179.0(3) . . . . ?
C53 N3 C48 C49 -179.9(3) . . . . ?
C68 C67 C72 C71 3.7(6) . . . . ?
C3 N1 C7 C6 0.2(5) . . . . ?
C3 N1 C2 C1 -75.1(5) . . . . ?
C40 N4 C35 C36 -179.3(3) . . . . ?
C40 N4 C39 C38 -179.7(4) . . . . ?
C26 N2 C21 C22 -179.2(3) . . . . ?
C26 N2 C25 C24 178.9(4) . . . . ?
C2 N1 C7 C6 -178.6(3) . . . . ?
C2 N1 C3 C4 177.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2387515'
loop_
_audit_author_name
_audit_author_address
'Hu Huifen'
;NanKai University
China
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 N4, C25 H16 O12 S4 [+ solvent]'
_chemical_formula_sum            'C79 H68 N4 O12 S4'
_chemical_formula_weight         1393.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.5199(5)
_cell_length_b                   18.0137(6)
_cell_length_c                   20.5510(7)
_cell_angle_alpha                104.206(2)
_cell_angle_beta                 98.769(2)
_cell_angle_gamma                97.896(2)
_cell_volume                     5063.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9693
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      66.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.239
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            164880
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_max         68.600
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18588
_reflns_number_gt                13225
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1891P)²+3.2491P] 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         18588
_refine_ls_number_parameters     896
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.3251
_refine_ls_wR_factor_gt          0.3047
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.11211(8) -0.05488(6) 0.09397(5) 0.0619(3) Uani 1 1 d . U . . .
S2 S 0.37089(11) 0.38404(8) 0.53391(6) 0.0826(4) Uani 1 1 d . . . . .
S3 S 0.55076(9) 0.38723(7) 0.06577(7) 0.0710(3) Uani 1 1 d . . . . .
S4 S -0.02494(10) 0.51037(9) 0.16502(10) 0.0948(5) Uani 1 1 d . U . . .
O1 O 0.3853(4) 0.3155(3) 0.5537(2) 0.1195(16) Uani 1 1 d . . . . .
C9 C 0.2561(2) 0.1528(2) 0.21491(19) 0.0486(8) Uani 1 1 d . . . . .
H9 H 0.310408 0.171009 0.250662 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2278(3) 0.0733(2) 0.18568(19) 0.0541(9) Uani 1 1 d . . . . .
H10 H 0.263065 0.037603 0.200317 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1463(3) 0.0464(2) 0.13413(19) 0.0503(8) Uani 1 1 d . . . . .
O2 O 0.2883(4) 0.4113(4) 0.5587(2) 0.140(2) Uani 1 1 d . . . . .
O3 O 0.4517(5) 0.4425(3) 0.5532(2) 0.159(3) Uani 1 1 d . . . . .
N2 N 0.6569(4) 1.3120(3) 0.3882(2) 0.1011(16) Uani 1 1 d . . . . .
N3 N 0.7013(4) 0.3710(3) 0.7773(3) 0.0945(14) Uani 1 1 d . . . . .
C2 C 0.2865(3) 0.3138(2) 0.30058(19) 0.0484(8) Uani 1 1 d . . . . .
C12 C 0.0962(3) 0.0986(2) 0.11326(19) 0.0512(8) Uani 1 1 d . . . . .
H12 H 0.041255 0.080214 0.078070 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1253(2) 0.1780(2) 0.14332(18) 0.0458(8) Uani 1 1 d . . . . .
H13 H 0.088615 0.213200 0.129486 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3296(2) 0.3162(2) 0.18536(18) 0.0462(8) Uani 1 1 d . . . . .
C15 C 0.3631(3) 0.3949(2) 0.1899(2) 0.0580(10) Uani 1 1 d . . . . .
H15 H 0.338111 0.434003 0.218404 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4294(3) 0.4169(2) 0.1553(2) 0.0621(10) Uani 1 1 d . . . . .
H16 H 0.450484 0.470647 0.159986 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4675(3) 0.3597(2) 0.1121(2) 0.0539(9) Uani 1 1 d . . . . .
C18 C 0.4375(3) 0.2828(2) 0.10784(19) 0.0518(9) Uani 1 1 d . . . . .
H18 H 0.463128 0.243858 0.079752 0.062 Uiso 1 1 calc R U . . .
C19 C 0.3697(2) 0.2611(2) 0.14433(18) 0.0470(8) Uani 1 1 d . . . . .
H19 H 0.350564 0.207510 0.141070 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1741(2) 0.34552(19) 0.20836(18) 0.0445(8) Uani 1 1 d . . . . .
C21 C 0.1326(2) 0.3862(2) 0.2592(2) 0.0500(8) Uani 1 1 d . . . . .
H21 H 0.146320 0.380216 0.304108 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0711(3) 0.4357(2) 0.2452(2) 0.0600(10) Uani 1 1 d . . . . .
H22 H 0.044033 0.463552 0.280786 0.072 Uiso 1 1 calc R U . . .
C23 C 0.0493(3) 0.4447(2) 0.1801(3) 0.0627(11) Uani 1 1 d . . . . .
C24 C 0.0887(3) 0.4024(3) 0.1283(3) 0.0651(11) Uani 1 1 d . . . . .
H24 H 0.073222 0.407322 0.083107 0.078 Uiso 1 1 calc R U . . .
C25 C 0.1488(3) 0.3543(2) 0.1418(2) 0.0559(9) Uani 1 1 d . . . . .
H25 H 0.174498 0.325937 0.105708 0.067 Uiso 1 1 calc R U . . .
C26 C 0.9024(3) 0.4526(2) 0.53953(18) 0.0495(8) Uani 1 1 d . . . . .
C27 C 0.9466(3) 0.4101(2) 0.42364(19) 0.0511(8) Uani 1 1 d . . . . .
C28 C 0.9807(3) 0.3412(2) 0.4149(2) 0.0645(11) Uani 1 1 d . . . . .
H28 H 1.017717 0.331078 0.452940 0.077 Uiso 1 1 calc R U . . .
C29 C 0.9622(3) 0.2862(3) 0.3516(2) 0.0668(11) Uani 1 1 d . . . . .
H29 H 0.985853 0.238981 0.346986 0.080 Uiso 1 1 calc R U . . .
C30 C 0.9092(3) 0.3003(2) 0.29521(19) 0.0542(9) Uani 1 1 d . . . . .
C31 C 0.8753(3) 0.3685(3) 0.3037(2) 0.0620(10) Uani 1 1 d . . . . .
H31 H 0.838038 0.378357 0.265619 0.074 Uiso 1 1 calc R U . . .
C32 C 0.8938(3) 0.4235(2) 0.36647(19) 0.0564(9) Uani 1 1 d . . . . .
H32 H 0.870433 0.470873 0.370658 0.068 Uiso 1 1 calc R U . . .
C33 C 0.8904(3) 0.2410(3) 0.2274(2) 0.0621(10) Uani 1 1 d . . . . .
C34 C 0.8773(5) 0.1640(3) 0.2248(3) 0.0932(18) Uani 1 1 d . . . . .
H34 H 0.878216 0.149419 0.266268 0.112 Uiso 1 1 calc R U . . .
C35 C 0.8562(4) 0.1264(4) 0.1060(3) 0.0826(15) Uani 1 1 d . . . . .
H35 H 0.843540 0.086648 0.064074 0.099 Uiso 1 1 calc R U . . .
C36 C 0.8671(3) 0.2009(3) 0.1053(2) 0.0741(13) Uani 1 1 d . . . . .
H36 H 0.862574 0.213556 0.062859 0.089 Uiso 1 1 calc R U . . .
C37 C 0.8852(3) 0.2605(3) 0.1662(2) 0.0699(12) Uani 1 1 d . . . . .
H37 H 0.893741 0.313498 0.165546 0.084 Uiso 1 1 calc R U . . .
C40 C 0.8263(3) 0.4900(2) 0.54713(18) 0.0511(8) Uani 1 1 d . . . . .
H40 H 0.814670 0.526962 0.522380 0.061 Uiso 1 1 calc R U . . .
C39 C 0.7884(6) 0.0068(6) 0.1823(5) 0.171(5) Uani 1 1 d D U . . .
H39A H 0.787471 0.040242 0.227573 0.256 Uiso 1 1 calc R U . . .
H39B H 0.770584 -0.047922 0.181593 0.256 Uiso 1 1 calc R U . . .
H39C H 0.743329 0.019063 0.147606 0.256 Uiso 1 1 calc R U . . .
C38 C 0.8769(7) 0.0192(4) 0.1686(5) 0.141(3) Uani 1 1 d D U . . .
H38A H 0.883954 -0.014934 0.124531 0.170 Uiso 1 1 calc R U . . .
H38B H 0.927776 0.018535 0.206312 0.170 Uiso 1 1 calc R U . . .
C41 C 0.7662(3) 0.4740(2) 0.59071(19) 0.0538(9) Uani 1 1 d . . . . .
H41 H 0.713869 0.499903 0.595257 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7823(3) 0.4208(2) 0.62725(19) 0.0529(9) Uani 1 1 d . . . . .
C43 C 0.8578(3) 0.3825(3) 0.6191(2) 0.0619(10) Uani 1 1 d . . . . .
H43 H 0.868810 0.345277 0.643671 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9175(3) 0.3976(2) 0.5758(2) 0.0590(10) Uani 1 1 d . . . . .
H44 H 0.968822 0.370608 0.570640 0.071 Uiso 1 1 calc R U . . .
C45 C 0.7579(4) 0.3879(3) 0.7340(3) 0.0754(13) Uani 1 1 d . . . . .
H45 H 0.823888 0.387788 0.744249 0.091 Uiso 1 1 calc R U . . .
C46 C 0.7195(3) 0.4053(2) 0.6752(2) 0.0618(10) Uani 1 1 d . . . . .
C47 C 0.6236(3) 0.4057(3) 0.6630(3) 0.0769(14) Uani 1 1 d . . . . .
H47 H 0.594209 0.416405 0.622573 0.092 Uiso 1 1 calc R U . . .
C48 C 0.5706(4) 0.3903(4) 0.7104(3) 0.0924(19) Uani 1 1 d . . . . .
H48 H 0.504885 0.392391 0.702470 0.111 Uiso 1 1 calc R U . . .
C49 C 0.6073(5) 0.3732(3) 0.7649(4) 0.0969(19) Uani 1 1 d . . . . .
H49 H 0.568835 0.362344 0.796054 0.116 Uiso 1 1 calc R U . . .
C50 C 0.7421(7) 0.3456(5) 0.8350(4) 0.135(3) Uani 1 1 d . . . . .
H50A H 0.694396 0.341683 0.864192 0.162 Uiso 1 1 calc R U . . .
H50B H 0.796757 0.385963 0.862431 0.162 Uiso 1 1 calc R U . . .
C51 C 0.7770(10) 0.2639(7) 0.8151(6) 0.180(5) Uani 1 1 d . . . . .
H51A H 0.804670 0.251590 0.856919 0.269 Uiso 1 1 calc R U . . .
H51B H 0.824775 0.267110 0.786525 0.269 Uiso 1 1 calc R U . . .
H51C H 0.722887 0.222884 0.789819 0.269 Uiso 1 1 calc R U . . .
C52 C 0.5328(2) 1.00269(19) 0.02734(18) 0.0453(8) Uani 1 1 d . . . . .
C53 C 0.9655(3) 0.4681(2) 0.49175(18) 0.0479(8) Uani 1 1 d . . . . .
C54 C 0.5559(2) 1.0707(2) 0.08908(17) 0.0456(8) Uani 1 1 d . . . . .
C55 C 0.6096(3) 1.1397(2) 0.0890(2) 0.0548(9) Uani 1 1 d . . . . .
H55 H 0.632591 1.144229 0.048950 0.066 Uiso 1 1 calc R U . . .
C56 C 0.6308(3) 1.2029(2) 0.1467(2) 0.0548(9) Uani 1 1 d . . . . .
H56 H 0.667895 1.250236 0.145801 0.066 Uiso 1 1 calc R U . . .
C57 C 0.5982(3) 1.1975(2) 0.20533(19) 0.0527(9) Uani 1 1 d . . . . .
C58 C 0.5431(4) 1.1288(3) 0.2054(2) 0.0718(12) Uani 1 1 d . . . . .
H58 H 0.519780 1.124640 0.245357 0.086 Uiso 1 1 calc R U . . .
C59 C 0.5214(3) 1.0657(2) 0.1476(2) 0.0654(11) Uani 1 1 d . . . . .
H59 H 0.482726 1.018867 0.148108 0.078 Uiso 1 1 calc R U . . .
C60 C 0.6398(4) 1.2526(3) 0.3302(3) 0.0861(15) Uani 1 1 d . . . . .
H60 H 0.643092 1.201308 0.333397 0.103 Uiso 1 1 calc R U . . .
C61 C 0.6182(3) 1.2650(2) 0.2677(2) 0.0592(10) Uani 1 1 d . . . . .
C62 C 0.6201(3) 1.3414(2) 0.2639(2) 0.0654(11) Uani 1 1 d . . . . .
H62 H 0.610762 1.352644 0.220766 0.079 Uiso 1 1 calc R U . . .
C63 C 0.6359(4) 1.4006(3) 0.3239(3) 0.0767(14) Uani 1 1 d . . . . .
H63 H 0.635248 1.452587 0.321810 0.092 Uiso 1 1 calc R U . . .
C64 C 0.6522(4) 1.3856(3) 0.3852(3) 0.0843(15) Uani 1 1 d . . . . .
H64 H 0.660365 1.426412 0.426125 0.101 Uiso 1 1 calc R U . . .
C65 C 0.6852(7) 1.2930(4) 0.4569(3) 0.123(2) Uani 1 1 d . U . . .
H65A H 0.714737 1.246024 0.450098 0.148 Uiso 1 1 calc R U . . .
H65B H 0.730919 1.337044 0.489650 0.148 Uiso 1 1 calc R U . . .
C66 C 0.6034(8) 1.2803(6) 0.4813(5) 0.164(4) Uani 1 1 d . U . . .
H66A H 0.571797 1.325256 0.483640 0.246 Uiso 1 1 calc R U . . .
H66B H 0.618707 1.272819 0.527144 0.246 Uiso 1 1 calc R U . . .
H66C H 0.561281 1.233562 0.450616 0.246 Uiso 1 1 calc R U . . .
C67 C 0.5929(2) 0.94114(19) 0.02881(17) 0.0440(8) Uani 1 1 d . . . . .
C68 C 0.5739(3) 0.8866(2) 0.0646(2) 0.0521(9) Uani 1 1 d . . . . .
H68 H 0.520925 0.887125 0.086662 0.063 Uiso 1 1 calc R U . . .
C69 C 0.6304(3) 0.8314(2) 0.0689(2) 0.0561(9) Uani 1 1 d . . . . .
H69 H 0.616055 0.793934 0.093061 0.067 Uiso 1 1 calc R U . . .
C70 C 0.7098(2) 0.8315(2) 0.03668(18) 0.0466(8) Uani 1 1 d . . . . .
C71 C 0.7288(3) 0.8863(2) 0.00223(19) 0.0484(8) Uani 1 1 d . . . . .
H71 H 0.782901 0.886983 -0.018635 0.058 Uiso 1 1 calc R U . . .
C72 C 0.6712(3) 0.9406(2) -0.00289(19) 0.0493(8) Uani 1 1 d . . . . .
H72 H 0.684900 0.977326 -0.027882 0.059 Uiso 1 1 calc R U . . .
C73 C 0.7306(3) 0.6977(2) 0.0411(2) 0.0543(9) Uani 1 1 d . . . . .
H73 H 0.664045 0.684249 0.037152 0.065 Uiso 1 1 calc R U . . .
C74 C 0.7714(3) 0.7722(2) 0.04076(18) 0.0498(8) Uani 1 1 d . . . . .
C75 C 0.8684(3) 0.7893(2) 0.0441(2) 0.0618(10) Uani 1 1 d . . . . .
H75 H 0.896981 0.838859 0.041336 0.074 Uiso 1 1 calc R U . . .
C76 C 0.9233(3) 0.7334(3) 0.0516(3) 0.0753(14) Uani 1 1 d . . . . .
H76 H 0.990080 0.744933 0.055275 0.090 Uiso 1 1 calc R U . . .
C77 C 0.8805(3) 0.6619(3) 0.0537(2) 0.0685(12) Uani 1 1 d . . . . .
H77 H 0.917948 0.623967 0.059903 0.082 Uiso 1 1 calc R U . . .
C78 C 0.7424(4) 0.5657(3) 0.0474(3) 0.0756(13) Uani 1 1 d . . . . .
H78A H 0.781139 0.548767 0.083134 0.091 Uiso 1 1 calc R U . . .
H78B H 0.678638 0.567141 0.058641 0.091 Uiso 1 1 calc R U . . .
C79 C 0.7340(5) 0.5091(3) -0.0199(3) 0.0914(16) Uani 1 1 d . . . . .
H79A H 0.697403 0.459022 -0.020218 0.137 Uiso 1 1 calc R U . . .
H79B H 0.797396 0.502076 -0.028158 0.137 Uiso 1 1 calc R U . . .
H79C H 0.701702 0.528658 -0.055945 0.137 Uiso 1 1 calc R U . . .
C3 C 0.3711(3) 0.3640(2) 0.3333(2) 0.0546(9) Uani 1 1 d . . . . .
H3 H 0.411348 0.384358 0.306951 0.066 Uiso 1 1 calc R U . . .
O4 O 0.1084(3) -0.09231(19) 0.14779(18) 0.0872(11) Uani 1 1 d . . . . .
O5 O 0.0247(3) -0.0657(2) 0.0471(2) 0.1033(14) Uani 1 1 d . . . . .
O6 O 0.1885(3) -0.07648(19) 0.05888(19) 0.0932(11) Uani 1 1 d . U . . .
O7 O 0.5255(8) 0.3455(6) 0.0044(3) 0.321(9) Uani 1 1 d . . . . .
O8 O 0.6380(5) 0.3781(7) 0.0996(5) 0.214(5) Uani 1 1 d . . . . .
O9 O 0.5643(8) 0.4645(4) 0.0761(5) 0.248(6) Uani 1 1 d . . . . .
O10 O 0.0278(5) 0.5806(3) 0.1798(5) 0.200(4) Uani 1 1 d . . . . .
O11 O -0.0613(9) 0.5383(7) 0.2304(4) 0.245(5) Uani 1 1 d . U . . .
O12 O -0.1003(6) 0.4748(4) 0.1247(5) 0.283(7) Uani 1 1 d . . . . .
N1 N 0.8629(5) 0.1071(3) 0.1651(2) 0.1203(19) Uani 1 1 d D U . . .
C4 C 0.3978(3) 0.3851(2) 0.4047(2) 0.0605(10) Uani 1 1 d . . . . .
H4 H 0.455587 0.419898 0.426678 0.073 Uiso 1 1 calc R U . . .
C5 C 0.3396(3) 0.3551(2) 0.4433(2) 0.0610(10) Uani 1 1 d . . . . .
C6 C 0.2569(3) 0.3027(2) 0.4107(2) 0.0603(10) Uani 1 1 d . . . . .
H6 H 0.218042 0.280533 0.436792 0.072 Uiso 1 1 calc R U . . .
C7 C 0.2307(3) 0.2826(2) 0.34040(19) 0.0545(9) Uani 1 1 d . . . . .
H7 H 0.173551 0.246777 0.318675 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2076(2) 0.20711(19) 0.19360(17) 0.0435(7) Uani 1 1 d . . . . .
N4 N 0.7868(3) 0.6447(2) 0.04708(18) 0.0603(8) Uani 1 1 d . . . . .
C1 C 0.2490(2) 0.29472(19) 0.22191(18) 0.0442(8) Uani 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
S1 O5 1.430(4) . ?
S1 O4 1.433(4) . ?
S1 O6 1.458(4) . ?
S1 C11 1.773(4) . ?
S2 O3 1.399(5) . ?
S2 O1 1.423(4) . ?
S2 O2 1.471(5) . ?
S2 C5 1.773(4) . ?
S3 O7 1.269(6) . ?
S3 O9 1.337(7) . ?
S3 O8 1.400(7) . ?
S3 C17 1.740(4) . ?
S4 O12 1.251(7) . ?
S4 O10 1.323(7) . ?
S4 O11 1.515(8) . ?
S4 C23 1.757(4) . ?
C9 C10 1.387(5) . ?
C9 C8 1.396(5) . ?
C10 C11 1.402(5) . ?
C11 C12 1.374(5) . ?
N2 C64 1.352(7) . ?
N2 C60 1.356(6) . ?
N2 C65 1.544(9) . ?
N3 C49 1.359(9) . ?
N3 C45 1.360(6) . ?
N3 C50 1.444(10) . ?
C2 C3 1.387(5) . ?
C2 C7 1.395(6) . ?
C2 C1 1.561(5) . ?
C12 C13 1.388(5) . ?
C13 C8 1.399(5) . ?
C14 C19 1.390(5) . ?
C14 C15 1.410(5) . ?
C14 C1 1.540(5) . ?
C15 C16 1.355(6) . ?
C16 C17 1.419(6) . ?
C17 C18 1.372(6) . ?
C18 C19 1.395(5) . ?
C20 C21 1.389(5) . ?
C20 C25 1.414(5) . ?
C20 C1 1.550(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.383(7) . ?
C23 C24 1.395(7) . ?
C24 C25 1.357(6) . ?
C26 C40 1.381(5) . ?
C26 C44 1.399(6) . ?
C26 C53 1.490(5) . ?
C27 C28 1.380(6) . ?
C27 C32 1.394(6) . ?
C27 C53 1.488(5) . ?
C28 C29 1.389(5) . ?
C29 C30 1.388(6) . ?
C30 C31 1.368(6) . ?
C30 C33 1.493(5) . ?
C31 C32 1.382(6) . ?
C33 C34 1.362(7) . ?
C33 C37 1.380(7) . ?
C34 N1 1.358(6) . ?
C35 C36 1.333(8) . ?
C35 N1 1.336(8) . ?
C36 C37 1.397(6) . ?
C40 C41 1.393(6) . ?
C39 C38 1.358(11) . ?
C38 N1 1.640(10) . ?
C41 C42 1.377(6) . ?
C42 C43 1.383(6) . ?
C42 C46 1.489(6) . ?
C43 C44 1.380(6) . ?
C45 C46 1.377(7) . ?
C46 C47 1.378(7) . ?
C47 C48 1.386(7) . ?
C48 C49 1.290(9) . ?
C50 C51 1.602(14) . ?
C52 C52 1.332(7) 2_675 ?
C52 C54 1.489(5) . ?
C52 C67 1.505(4) . ?
C53 C53 1.352(7) 2_766 ?
C54 C55 1.375(5) . ?
C54 C59 1.390(6) . ?
C55 C56 1.388(5) . ?
C56 C57 1.380(6) . ?
C57 C58 1.379(6) . ?
C57 C61 1.495(5) . ?
C58 C59 1.388(6) . ?
C60 C61 1.353(7) . ?
C61 C62 1.395(6) . ?
C62 C63 1.382(6) . ?
C63 C64 1.346(8) . ?
C65 C66 1.369(12) . ?
C67 C68 1.388(5) . ?
C67 C72 1.394(5) . ?
C68 C69 1.384(5) . ?
C69 C70 1.414(5) . ?
C70 C71 1.370(6) . ?
C70 C74 1.496(5) . ?
C71 C72 1.386(5) . ?
C73 N4 1.355(5) . ?
C73 C74 1.392(6) . ?
C74 C75 1.386(6) . ?
C75 C76 1.391(6) . ?
C76 C77 1.366(7) . ?
C77 N4 1.331(6) . ?
C78 C79 1.480(8) . ?
C78 N4 1.482(6) . ?
C3 C4 1.401(6) . ?
C4 C5 1.387(7) . ?
C5 C6 1.384(6) . ?
C6 C7 1.378(5) . ?
C8 C1 1.540(5) . ?

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
O5 S1 O4 115.6(3) . . ?
O5 S1 O6 111.9(3) . . ?
O4 S1 O6 109.6(3) . . ?
O5 S1 C11 107.1(2) . . ?
O4 S1 C11 106.47(19) . . ?
O6 S1 C11 105.44(19) . . ?
O3 S2 O1 113.5(4) . . ?
O3 S2 O2 112.6(4) . . ?
O1 S2 O2 109.6(4) . . ?
O3 S2 C5 108.3(3) . . ?
O1 S2 C5 106.0(2) . . ?
O2 S2 C5 106.3(2) . . ?
O7 S3 O9 117.2(7) . . ?
O7 S3 O8 114.4(8) . . ?
O9 S3 O8 101.1(7) . . ?
O7 S3 C17 108.3(3) . . ?
O9 S3 C17 109.3(3) . . ?
O8 S3 C17 105.8(3) . . ?
O12 S4 O10 136.0(5) . . ?
O12 S4 O11 100.9(8) . . ?
O10 S4 O11 87.4(6) . . ?
O12 S4 C23 110.3(3) . . ?
O10 S4 C23 108.4(3) . . ?
O11 S4 C23 106.4(4) . . ?
C10 C9 C8 122.3(3) . . ?
C9 C10 C11 118.8(4) . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 S1 120.7(3) . . ?
C10 C11 S1 119.2(3) . . ?
C64 N2 C60 120.8(5) . . ?
C64 N2 C65 121.5(4) . . ?
C60 N2 C65 117.7(5) . . ?
C49 N3 C45 121.0(6) . . ?
C49 N3 C50 120.3(6) . . ?
C45 N3 C50 118.6(6) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 122.6(4) . . ?
C7 C2 C1 119.0(3) . . ?
C11 C12 C13 120.4(3) . . ?
C12 C13 C8 121.3(3) . . ?
C19 C14 C15 116.7(4) . . ?
C19 C14 C1 123.3(3) . . ?
C15 C14 C1 120.0(3) . . ?
C16 C15 C14 122.6(4) . . ?
C15 C16 C17 119.9(4) . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 S3 121.0(3) . . ?
C16 C17 S3 120.4(3) . . ?
C17 C18 C19 120.7(3) . . ?
C14 C19 C18 121.4(3) . . ?
C21 C20 C25 117.3(3) . . ?
C21 C20 C1 123.4(3) . . ?
C25 C20 C1 119.3(3) . . ?
C20 C21 C22 120.9(4) . . ?
C23 C22 C21 120.5(4) . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 S4 119.3(3) . . ?
C24 C23 S4 121.8(4) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 C20 121.6(4) . . ?
C40 C26 C44 118.7(4) . . ?
C40 C26 C53 120.9(4) . . ?
C44 C26 C53 120.4(3) . . ?
C28 C27 C32 117.7(3) . . ?
C28 C27 C53 121.2(4) . . ?
C32 C27 C53 121.1(3) . . ?
C27 C28 C29 121.5(4) . . ?
C30 C29 C28 120.1(4) . . ?
C31 C30 C29 118.5(4) . . ?
C31 C30 C33 121.9(4) . . ?
C29 C30 C33 119.6(4) . . ?
C30 C31 C32 121.6(4) . . ?
C31 C32 C27 120.5(4) . . ?
C34 C33 C37 117.6(4) . . ?
C34 C33 C30 119.4(4) . . ?
C37 C33 C30 123.0(4) . . ?
N1 C34 C33 122.5(5) . . ?
C36 C35 N1 120.7(5) . . ?
C35 C36 C37 120.8(5) . . ?
C33 C37 C36 118.9(5) . . ?
C26 C40 C41 120.7(4) . . ?
C39 C38 N1 88.9(8) . . ?
C42 C41 C40 120.4(4) . . ?
C41 C42 C43 119.0(4) . . ?
C41 C42 C46 120.3(4) . . ?
C43 C42 C46 120.6(4) . . ?
C44 C43 C42 121.1(4) . . ?
C43 C44 C26 120.1(4) . . ?
N3 C45 C46 120.1(5) . . ?
C45 C46 C47 117.8(4) . . ?
C45 C46 C42 119.0(4) . . ?
C47 C46 C42 123.1(4) . . ?
C46 C47 C48 119.2(6) . . ?
C49 C48 C47 122.2(6) . . ?
C48 C49 N3 119.6(5) . . ?
N3 C50 C51 114.7(7) . . ?
C52 C52 C54 123.3(4) 2_675 . ?
C52 C52 C67 121.3(4) 2_675 . ?
C54 C52 C67 115.3(3) . . ?
C53 C53 C27 121.6(4) 2_766 . ?
C53 C53 C26 122.4(4) 2_766 . ?
C27 C53 C26 116.0(3) . . ?
C55 C54 C59 118.8(3) . . ?
C55 C54 C52 121.0(3) . . ?
C59 C54 C52 120.1(3) . . ?
C54 C55 C56 120.7(4) . . ?
C57 C56 C55 120.5(4) . . ?
C58 C57 C56 119.0(3) . . ?
C58 C57 C61 119.2(4) . . ?
C56 C57 C61 121.7(4) . . ?
C57 C58 C59 120.6(4) . . ?
C58 C59 C54 120.3(4) . . ?
C61 C60 N2 121.2(5) . . ?
C60 C61 C62 118.4(4) . . ?
C60 C61 C57 119.3(4) . . ?
C62 C61 C57 122.2(4) . . ?
C63 C62 C61 118.8(5) . . ?
C64 C63 C62 121.1(5) . . ?
C63 C64 N2 119.4(4) . . ?
C66 C65 N2 106.6(8) . . ?
C68 C67 C72 119.1(3) . . ?
C68 C67 C52 120.4(3) . . ?
C72 C67 C52 120.4(3) . . ?
C69 C68 C67 121.4(4) . . ?
C68 C69 C70 119.0(4) . . ?
C71 C70 C69 119.3(3) . . ?
C71 C70 C74 121.1(3) . . ?
C69 C70 C74 119.6(4) . . ?
C70 C71 C72 121.6(3) . . ?
C71 C72 C67 119.7(4) . . ?
N4 C73 C74 119.3(4) . . ?
C75 C74 C73 119.0(3) . . ?
C75 C74 C70 121.7(4) . . ?
C73 C74 C70 119.3(3) . . ?
C74 C75 C76 119.4(4) . . ?
C77 C76 C75 119.4(4) . . ?
N4 C77 C76 120.7(4) . . ?
C79 C78 N4 111.1(4) . . ?
C2 C3 C4 120.6(4) . . ?
C35 N1 C34 119.5(6) . . ?
C35 N1 C38 120.9(5) . . ?
C34 N1 C38 118.3(6) . . ?
C5 C4 C3 119.9(4) . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 S2 120.3(4) . . ?
C4 C5 S2 120.2(3) . . ?
C7 C6 C5 120.3(4) . . ?
C6 C7 C2 121.2(4) . . ?
C9 C8 C13 117.2(3) . . ?
C9 C8 C1 119.8(3) . . ?
C13 C8 C1 122.9(3) . . ?
C77 N4 C73 122.0(4) . . ?
C77 N4 C78 119.3(4) . . ?
C73 N4 C78 118.7(4) . . ?
C14 C1 C8 109.5(3) . . ?
C14 C1 C20 106.5(3) . . ?
C8 C1 C20 111.9(3) . . ?
C14 C1 C2 110.6(3) . . ?
C8 C1 C2 109.3(3) . . ?
C20 C1 C2 109.2(3) . . ?

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
C8 C9 C10 C11 -1.6(6) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C9 C10 C11 S1 177.5(3) . . . . ?
O5 S1 C11 C12 -6.1(4) . . . . ?
O4 S1 C11 C12 -130.3(4) . . . . ?
O6 S1 C11 C12 113.3(4) . . . . ?
O5 S1 C11 C10 176.7(4) . . . . ?
O4 S1 C11 C10 52.4(4) . . . . ?
O6 S1 C11 C10 -64.0(4) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
S1 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C8 2.2(6) . . . . ?
C19 C14 C15 C16 1.4(6) . . . . ?
C1 C14 C15 C16 -175.6(4) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -1.7(6) . . . . ?
C15 C16 C17 S3 178.5(3) . . . . ?
O7 S3 C17 C18 48.2(8) . . . . ?
O9 S3 C17 C18 176.9(7) . . . . ?
O8 S3 C17 C18 -74.9(6) . . . . ?
O7 S3 C17 C16 -132.0(8) . . . . ?
O9 S3 C17 C16 -3.3(7) . . . . ?
O8 S3 C17 C16 104.9(6) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
S3 C17 C18 C19 -179.1(3) . . . . ?
C15 C14 C19 C18 -2.0(5) . . . . ?
C1 C14 C19 C18 174.9(3) . . . . ?
C17 C18 C19 C14 0.8(5) . . . . ?
C25 C20 C21 C22 -2.2(5) . . . . ?
C1 C20 C21 C22 175.1(3) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C21 C22 C23 S4 -177.6(3) . . . . ?
O12 S4 C23 C22 -115.8(8) . . . . ?
O10 S4 C23 C22 85.6(6) . . . . ?
O11 S4 C23 C22 -7.1(7) . . . . ?
O12 S4 C23 C24 65.7(8) . . . . ?
O10 S4 C23 C24 -92.9(7) . . . . ?
O11 S4 C23 C24 174.4(7) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
S4 C23 C24 C25 177.3(3) . . . . ?
C23 C24 C25 C20 -0.3(7) . . . . ?
C21 C20 C25 C24 2.0(6) . . . . ?
C1 C20 C25 C24 -175.4(4) . . . . ?
C32 C27 C28 C29 -1.0(7) . . . . ?
C53 C27 C28 C29 179.1(4) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C28 C29 C30 C31 -0.7(7) . . . . ?
C28 C29 C30 C33 179.5(4) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?
C33 C30 C31 C32 -179.3(4) . . . . ?
C30 C31 C32 C27 -1.3(7) . . . . ?
C28 C27 C32 C31 1.3(6) . . . . ?
C53 C27 C32 C31 -178.8(4) . . . . ?
C31 C30 C33 C34 -144.7(5) . . . . ?
C29 C30 C33 C34 35.1(7) . . . . ?
C31 C30 C33 C37 35.1(6) . . . . ?
C29 C30 C33 C37 -145.1(5) . . . . ?
C37 C33 C34 N1 2.4(9) . . . . ?
C30 C33 C34 N1 -177.9(6) . . . . ?
N1 C35 C36 C37 -0.4(8) . . . . ?
C34 C33 C37 C36 -0.1(7) . . . . ?
C30 C33 C37 C36 -179.9(4) . . . . ?
C35 C36 C37 C33 -0.8(7) . . . . ?
C44 C26 C40 C41 0.8(5) . . . . ?
C53 C26 C40 C41 178.6(3) . . . . ?
C26 C40 C41 C42 0.3(5) . . . . ?
C40 C41 C42 C43 -1.2(5) . . . . ?
C40 C41 C42 C46 178.4(3) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C46 C42 C43 C44 -178.7(4) . . . . ?
C42 C43 C44 C26 0.3(7) . . . . ?
C40 C26 C44 C43 -1.1(6) . . . . ?
C53 C26 C44 C43 -178.9(4) . . . . ?
C49 N3 C45 C46 -2.1(8) . . . . ?
C50 N3 C45 C46 174.1(6) . . . . ?
N3 C45 C46 C47 0.8(7) . . . . ?
N3 C45 C46 C42 -177.7(4) . . . . ?
C41 C42 C46 C45 -146.3(4) . . . . ?
C43 C42 C46 C45 33.2(6) . . . . ?
C41 C42 C46 C47 35.3(6) . . . . ?
C43 C42 C46 C47 -145.2(4) . . . . ?
C45 C46 C47 C48 1.3(7) . . . . ?
C42 C46 C47 C48 179.7(4) . . . . ?
C46 C47 C48 C49 -2.1(8) . . . . ?
C47 C48 C49 N3 0.8(9) . . . . ?
C45 N3 C49 C48 1.3(9) . . . . ?
C50 N3 C49 C48 -174.8(6) . . . . ?
C49 N3 C50 C51 111.4(9) . . . . ?
C45 N3 C50 C51 -64.9(10) . . . . ?
C28 C27 C53 C53 100.0(6) . . . 2_766 ?
C32 C27 C53 C53 -79.9(6) . . . 2_766 ?
C28 C27 C53 C26 -81.6(5) . . . . ?
C32 C27 C53 C26 98.5(5) . . . . ?
C40 C26 C53 C53 79.4(6) . . . 2_766 ?
C44 C26 C53 C53 -102.9(5) . . . 2_766 ?
C40 C26 C53 C27 -99.0(4) . . . . ?
C44 C26 C53 C27 78.8(5) . . . . ?
C52 C52 C54 C55 -76.5(6) 2_675 . . . ?
C67 C52 C54 C55 100.2(4) . . . . ?
C52 C52 C54 C59 102.1(6) 2_675 . . . ?
C67 C52 C54 C59 -81.1(5) . . . . ?
C59 C54 C55 C56 1.3(6) . . . . ?
C52 C54 C55 C56 179.9(3) . . . . ?
C54 C55 C56 C57 0.1(6) . . . . ?
C55 C56 C57 C58 -1.1(6) . . . . ?
C55 C56 C57 C61 -178.7(4) . . . . ?
C56 C57 C58 C59 0.7(7) . . . . ?
C61 C57 C58 C59 178.4(4) . . . . ?
C57 C58 C59 C54 0.7(7) . . . . ?
C55 C54 C59 C58 -1.7(7) . . . . ?
C52 C54 C59 C58 179.7(4) . . . . ?
C64 N2 C60 C61 0.4(10) . . . . ?
C65 N2 C60 C61 -177.5(6) . . . . ?
N2 C60 C61 C62 4.3(8) . . . . ?
N2 C60 C61 C57 -178.9(5) . . . . ?
C58 C57 C61 C60 42.4(6) . . . . ?
C56 C57 C61 C60 -139.9(5) . . . . ?
C58 C57 C61 C62 -141.0(5) . . . . ?
C56 C57 C61 C62 36.6(6) . . . . ?
C60 C61 C62 C63 -5.5(7) . . . . ?
C57 C61 C62 C63 177.8(4) . . . . ?
C61 C62 C63 C64 2.1(8) . . . . ?
C62 C63 C64 N2 2.6(9) . . . . ?
C60 N2 C64 C63 -4.0(9) . . . . ?
C65 N2 C64 C63 173.9(6) . . . . ?
C64 N2 C65 C66 87.5(8) . . . . ?
C60 N2 C65 C66 -94.6(8) . . . . ?
C52 C52 C67 C68 -103.1(5) 2_675 . . . ?
C54 C52 C67 C68 80.1(4) . . . . ?
C52 C52 C67 C72 80.1(6) 2_675 . . . ?
C54 C52 C67 C72 -96.7(4) . . . . ?
C72 C67 C68 C69 -0.6(6) . . . . ?
C52 C67 C68 C69 -177.5(3) . . . . ?
C67 C68 C69 C70 0.8(6) . . . . ?
C68 C69 C70 C71 0.1(6) . . . . ?
C68 C69 C70 C74 -179.9(3) . . . . ?
C69 C70 C71 C72 -1.2(5) . . . . ?
C74 C70 C71 C72 178.8(3) . . . . ?
C70 C71 C72 C67 1.4(5) . . . . ?
C68 C67 C72 C71 -0.5(5) . . . . ?
C52 C67 C72 C71 176.4(3) . . . . ?
N4 C73 C74 C75 2.3(6) . . . . ?
N4 C73 C74 C70 -177.8(3) . . . . ?
C71 C70 C74 C75 34.2(5) . . . . ?
C69 C70 C74 C75 -145.8(4) . . . . ?
C71 C70 C74 C73 -145.7(4) . . . . ?
C69 C70 C74 C73 34.3(5) . . . . ?
C73 C74 C75 C76 -3.6(6) . . . . ?
C70 C74 C75 C76 176.5(4) . . . . ?
C74 C75 C76 C77 1.8(7) . . . . ?
C75 C76 C77 N4 1.5(7) . . . . ?
C7 C2 C3 C4 -2.5(5) . . . . ?
C1 C2 C3 C4 174.1(3) . . . . ?
C36 C35 N1 C34 2.6(9) . . . . ?
C36 C35 N1 C38 -164.2(6) . . . . ?
C33 C34 N1 C35 -3.6(10) . . . . ?
C33 C34 N1 C38 163.5(7) . . . . ?
C39 C38 N1 C35 -111.8(7) . . . . ?
C39 C38 N1 C34 81.2(8) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 1.9(6) . . . . ?
C3 C4 C5 S2 -177.9(3) . . . . ?
O3 S2 C5 C6 -174.2(5) . . . . ?
O1 S2 C5 C6 63.6(5) . . . . ?
O2 S2 C5 C6 -53.0(5) . . . . ?
O3 S2 C5 C4 5.6(5) . . . . ?
O1 S2 C5 C4 -116.5(4) . . . . ?
O2 S2 C5 C4 126.8(4) . . . . ?
C4 C5 C6 C7 -2.4(6) . . . . ?
S2 C5 C6 C7 177.5(3) . . . . ?
C5 C6 C7 C2 0.4(6) . . . . ?
C3 C2 C7 C6 2.0(6) . . . . ?
C1 C2 C7 C6 -174.6(4) . . . . ?
C10 C9 C8 C13 3.2(6) . . . . ?
C10 C9 C8 C1 -172.8(4) . . . . ?
C12 C13 C8 C9 -3.5(5) . . . . ?
C12 C13 C8 C1 172.4(3) . . . . ?
C76 C77 N4 C73 -2.9(7) . . . . ?
C76 C77 N4 C78 178.1(5) . . . . ?
C74 C73 N4 C77 1.0(6) . . . . ?
C74 C73 N4 C78 180.0(4) . . . . ?
C79 C78 N4 C77 -79.1(6) . . . . ?
C79 C78 N4 C73 101.9(5) . . . . ?
C19 C14 C1 C8 -12.2(5) . . . . ?
C15 C14 C1 C8 164.6(3) . . . . ?
C19 C14 C1 C20 -133.3(3) . . . . ?
C15 C14 C1 C20 43.5(4) . . . . ?
C19 C14 C1 C2 108.2(4) . . . . ?
C15 C14 C1 C2 -75.0(4) . . . . ?
C9 C8 C1 C14 77.7(4) . . . . ?
C13 C8 C1 C14 -98.1(4) . . . . ?
C9 C8 C1 C20 -164.5(3) . . . . ?
C13 C8 C1 C20 19.7(5) . . . . ?
C9 C8 C1 C2 -43.5(4) . . . . ?
C13 C8 C1 C2 140.7(3) . . . . ?
C21 C20 C1 C14 -133.5(3) . . . . ?
C25 C20 C1 C14 43.7(4) . . . . ?
C21 C20 C1 C8 107.0(4) . . . . ?
C25 C20 C1 C8 -75.8(4) . . . . ?
C21 C20 C1 C2 -14.1(5) . . . . ?
C25 C20 C1 C2 163.1(3) . . . . ?
C3 C2 C1 C14 18.1(5) . . . . ?
C7 C2 C1 C14 -165.4(3) . . . . ?
C3 C2 C1 C8 138.7(3) . . . . ?
C7 C2 C1 C8 -44.8(4) . . . . ?
C3 C2 C1 C20 -98.7(4) . . . . ?
C7 C2 C1 C20 77.8(4) . . . . ?

_refine_diff_density_max         1.348
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.073

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.019 -0.010 0.490 1915 631 ' '
_platon_squeeze_details          TITL
# Note: Atoms in Void as Cxxx and Qxxx all others
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2387514'
loop_
_audit_author_name
_audit_author_address
'Hu Huifen'
;NanKai University
China
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C54 H52 N4), 5(C10 H6 O6 S2), C10 H12 O6 S2 [+ solvent]'
_chemical_formula_sum            'C222 H198 N12 O36 S12'
_chemical_formula_weight         3994.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6165(5)
_cell_length_b                   19.6272(8)
_cell_length_c                   21.9270(10)
_cell_angle_alpha                82.317(3)
_cell_angle_beta                 78.760(2)
_cell_angle_gamma                86.655(2)
_cell_volume                     5274.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      65.07

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             2094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.758
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74585
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         63.981
_diffrn_reflns_theta_full        63.981
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             17345
_reflns_number_gt                10748
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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+50.5000P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00009(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17345
_refine_ls_number_parameters     1257
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.2149
_refine_ls_R_factor_gt           0.1727
_refine_ls_wR_factor_ref         0.4484
_refine_ls_wR_factor_gt          0.4183
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.4476(2) 1.26025(12) 0.25480(13) 0.0680(7) Uani 1 1 d . . . . .
S2 S 0.2390(3) 1.08750(15) 0.05272(15) 0.0833(9) Uani 1 1 d . . . . .
S3 S -0.2171(3) 0.8891(2) 0.26045(19) 0.1109(13) Uani 1 1 d . . . . .
S4 S 0.2947(3) 0.8419(2) 0.3269(2) 0.1200(15) Uani 1 1 d . . . . .
S5 S 0.0464(5) 0.6470(3) 0.5608(3) 0.157(2) Uani 1 1 d . U . . .
S6 S 0.7736(5) 0.5118(2) 0.9672(4) 0.161(2) Uani 1 1 d . . . . .
O1 O 0.4678(6) 1.2302(4) 0.3162(3) 0.084(2) Uani 1 1 d . . . . .
O9 O -0.2352(13) 0.9436(10) 0.2059(8) 0.226(8) Uani 1 1 d . . . . .
O10 O 0.3305(9) 0.8021(6) 0.2850(8) 0.174(6) Uani 1 1 d . . . . .
O11 O 0.3177(8) 0.9040(6) 0.3364(7) 0.165(6) Uani 1 1 d . . . . .
O12 O 0.3158(12) 0.7921(9) 0.3884(8) 0.184(6) Uani 1 1 d . . . . .
O13 O 0.082(2) 0.7119(8) 0.5212(11) 0.283(12) Uani 1 1 d . . . . .
O14 O 0.1139(8) 0.6027(6) 0.5965(5) 0.121(3) Uani 1 1 d . U . . .
O15 O -0.0593(14) 0.6517(7) 0.5991(7) 0.188(6) Uani 1 1 d . . . . .
O16 O 0.813(2) 0.4983(11) 0.9126(13) 0.39(2) Uani 1 1 d . . . . .
O17 O 0.7756(11) 0.5881(5) 0.9644(5) 0.140(4) Uani 1 1 d . . . . .
O18 O 0.829(2) 0.4822(14) 1.0071(16) 0.37(2) Uani 1 1 d . . . . .
N1 N 1.2972(8) 0.4649(5) 0.7207(10) 0.183(9) Uani 1 1 d D . . . .
O2 O 0.5480(6) 1.2739(4) 0.2096(3) 0.0767(19) Uani 1 1 d . . . . .
O3 O 0.3735(7) 1.3194(4) 0.2577(4) 0.091(2) Uani 1 1 d . . . . .
O4 O 0.3082(8) 1.0272(4) 0.0577(4) 0.101(3) Uani 1 1 d . . . . .
C2 C 0.3828(7) 1.1949(4) 0.2270(4) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.5688(9) 0.0209(5) 1.1132(5) 0.097(3) Uani 1 1 d . . . . .
N3 N 0.0309(7) 0.2225(5) 0.9151(6) 0.090(3) Uani 1 1 d . . . . .
C15 C -0.0936(13) 0.8274(6) 0.3552(6) 0.099(4) Uani 1 1 d . U . . .
H15 H -0.169383 0.823768 0.358845 0.119 Uiso 1 1 calc R U . . .
C16 C -0.0155(10) 0.8668(6) 0.3010(6) 0.083(3) Uani 1 1 d . U . . .
C17 C -0.0717(15) 0.9003(9) 0.2570(9) 0.120(5) Uani 1 1 d . U . . .
C18 C -0.0156(17) 0.9387(9) 0.2113(9) 0.141(7) Uani 1 1 d . U . . .
H18 H -0.054624 0.965444 0.183050 0.169 Uiso 1 1 calc R U . . .
C19 C 0.1020(12) 0.9458(6) 0.1981(7) 0.097(4) Uani 1 1 d . . . . .
H19 H 0.136616 0.973467 0.161553 0.116 Uiso 1 1 calc R U . . .
C20 C 0.1620(14) 0.9105(7) 0.2407(7) 0.117(5) Uani 1 1 d D . . . .
H20 H 0.238426 0.912537 0.234828 0.141 Uiso 1 1 calc R U . . .
C21 C 0.0099(8) 0.5242(5) 0.5163(6) 0.072(3) Uani 1 1 d . . . . .
C22 C 0.0387(14) 0.5916(8) 0.4993(13) 0.133(7) Uani 1 1 d . . . . .
C3 C 0.3556(7) 1.1365(5) 0.2668(4) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.366956 1.132591 0.308711 0.071 Uiso 1 1 calc R U . . .
C23 C 0.0625(15) 0.6048(12) 0.4422(13) 0.146(8) Uani 1 1 d . . . . .
H23 H 0.093503 0.648464 0.428323 0.175 Uiso 1 1 calc R U . . .
C24 C 0.0526(14) 0.5684(11) 0.3945(8) 0.133(5) Uani 1 1 d . U . . .
H24 H 0.069434 0.588269 0.352007 0.160 Uiso 1 1 calc R U . . .
C25 C 0.0152(14) 0.4976(9) 0.4114(9) 0.136(6) Uani 1 1 d . U . . .
H25 H 0.007094 0.468296 0.381508 0.163 Uiso 1 1 calc R U . . .
C26 C 0.5483(13) 0.5067(6) 0.9885(7) 0.105(5) Uani 1 1 d . . . . .
C27 C 0.6429(15) 0.4919(7) 1.0015(11) 0.135(6) Uani 1 1 d . U . . .
C28 C 0.619(3) 0.4516(9) 1.0619(13) 0.215(11) Uani 1 1 d . U . . .
H28A H 0.668535 0.410908 1.057046 0.258 Uiso 1 1 calc R U . . .
H28B H 0.648648 0.478657 1.089244 0.258 Uiso 1 1 calc R U . . .
C29 C 0.534(3) 0.4264(10) 1.0979(11) 0.200(9) Uani 1 1 d . U . . .
H29A H 0.528548 0.440619 1.140012 0.240 Uiso 1 1 calc R U . . .
H29B H 0.541113 0.375568 1.102132 0.240 Uiso 1 1 calc R U . . .
C30 C 0.434(2) 0.4473(9) 1.0759(8) 0.174(8) Uani 1 1 d . U . . .
H30A H 0.386566 0.472778 1.107378 0.209 Uiso 1 1 calc R U . . .
H30B H 0.395955 0.405643 1.072353 0.209 Uiso 1 1 calc R U . . .
C31 C 1.3711(9) 0.4225(6) 0.6958(8) 0.112(5) Uani 1 1 d . . . . .
H31 H 1.444515 0.435199 0.685266 0.134 Uiso 1 1 calc R U . . .
C32 C 1.3443(8) 0.3626(6) 0.6851(6) 0.086(3) Uani 1 1 d . . . . .
H32 H 1.396254 0.333470 0.662739 0.103 Uiso 1 1 calc R U . . .
C33 C 1.2375(7) 0.3417(5) 0.7073(5) 0.074(3) Uani 1 1 d . . . . .
H33 H 1.217450 0.298116 0.699854 0.088 Uiso 1 1 calc R U . . .
C34 C 1.1629(7) 0.3826(4) 0.7390(5) 0.058(2) Uani 1 1 d . . . . .
C35 C 1.1952(9) 0.4456(7) 0.7438(10) 0.150(8) Uani 1 1 d . . . . .
H35 H 1.144625 0.477193 0.763851 0.180 Uiso 1 1 calc R U . . .
C36 C 1.0481(6) 0.3645(4) 0.7646(4) 0.052(2) Uani 1 1 d . . . . .
C37 C 0.9983(8) 0.3168(5) 0.7394(6) 0.081(3) Uani 1 1 d . . . . .
H37 H 1.038759 0.293956 0.706370 0.098 Uiso 1 1 calc R U . . .
C38 C 0.8913(8) 0.3018(5) 0.7613(5) 0.077(3) Uani 1 1 d . . . . .
H38 H 0.859714 0.268387 0.743368 0.093 Uiso 1 1 calc R U . . .
C39 C 0.8301(6) 0.3337(4) 0.8077(4) 0.0456(18) Uani 1 1 d . . . . .
C40 C 0.8807(8) 0.3809(7) 0.8326(7) 0.108(5) Uani 1 1 d . . . . .
H40 H 0.841775 0.402818 0.866650 0.129 Uiso 1 1 calc R U . . .
C41 C 0.9866(8) 0.3965(6) 0.8087(7) 0.104(5) Uani 1 1 d . . . . .
H41 H 1.017097 0.431968 0.824632 0.125 Uiso 1 1 calc R U . . .
C42 C 0.7141(6) 0.3196(4) 0.8333(4) 0.0425(17) Uani 1 1 d . . . . .
C43 C 0.6317(6) 0.3505(4) 0.8059(4) 0.050(2) Uani 1 1 d . . . . .
C44 C 0.6917(6) 0.2701(4) 0.8909(4) 0.0422(17) Uani 1 1 d . . . . .
C45 C 0.7052(8) 0.2002(4) 0.8901(4) 0.058(2) Uani 1 1 d . . . . .
H45 H 0.730116 0.182827 0.851198 0.069 Uiso 1 1 calc R U . . .
C46 C 0.6834(8) 0.1548(4) 0.9443(4) 0.060(2) Uani 1 1 d . . . . .
H46 H 0.690242 0.106738 0.941797 0.072 Uiso 1 1 calc R U . . .
C47 C 0.6517(6) 0.1778(4) 1.0022(4) 0.0459(18) Uani 1 1 d . . . . .
C48 C 0.6397(8) 0.2472(5) 1.0035(5) 0.067(3) Uani 1 1 d . . . . .
H48 H 0.616324 0.264377 1.042575 0.080 Uiso 1 1 calc R U . . .
C49 C 0.6611(9) 0.2935(5) 0.9488(5) 0.072(3) Uani 1 1 d . . . . .
H49 H 0.654504 0.341541 0.951335 0.086 Uiso 1 1 calc R U . . .
C50 C 0.5957(11) 0.0639(5) 1.0601(5) 0.083(3) Uani 1 1 d . . . . .
H50 H 0.592802 0.048472 1.021249 0.099 Uiso 1 1 calc R U . . .
C51 C 0.6273(6) 0.1296(4) 1.0603(4) 0.052(2) Uani 1 1 d . . . . .
C52 C 0.6282(8) 0.1487(6) 1.1195(5) 0.070(3) Uani 1 1 d . . . . .
H52 H 0.647178 0.193880 1.123062 0.083 Uiso 1 1 calc R U . . .
C53 C 0.6015(9) 0.1018(7) 1.1729(5) 0.084(3) Uani 1 1 d . . . . .
H53 H 0.602605 0.115158 1.212824 0.101 Uiso 1 1 calc R U . . .
C54 C 0.5748(9) 0.0396(7) 1.1687(5) 0.079(3) Uani 1 1 d . . . . .
H54 H 0.559634 0.007371 1.205427 0.095 Uiso 1 1 calc R U . . .
C55 C 0.6526(6) 0.4018(4) 0.7494(4) 0.0437(18) Uani 1 1 d . . . . .
C56 C 0.6608(9) 0.4704(4) 0.7545(4) 0.069(3) Uani 1 1 d . . . . .
H56 H 0.656299 0.484190 0.794861 0.082 Uiso 1 1 calc R U . . .
C57 C 0.6758(10) 0.5204(4) 0.7020(4) 0.073(3) Uani 1 1 d . . . . .
H57 H 0.683559 0.567040 0.707208 0.087 Uiso 1 1 calc R U . . .
C58 C 0.6792(6) 0.5031(4) 0.6440(4) 0.0457(18) Uani 1 1 d . . . . .
C59 C 0.6672(8) 0.4344(4) 0.6388(4) 0.059(2) Uani 1 1 d . . . . .
H59 H 0.667444 0.421215 0.598613 0.071 Uiso 1 1 calc R U . . .
C60 C 0.6552(8) 0.3850(4) 0.6898(5) 0.064(3) Uani 1 1 d . . . . .
H60 H 0.648534 0.338375 0.684139 0.076 Uiso 1 1 calc R U . . .
C61 C 0.7362(8) 0.6551(5) 0.4843(5) 0.069(3) Uani 1 1 d . . . . .
H61 H 0.750400 0.689329 0.448983 0.083 Uiso 1 1 calc R U . . .
C62 C 0.7531(9) 0.5874(6) 0.4765(5) 0.082(3) Uani 1 1 d . . . . .
H62 H 0.779150 0.574802 0.435792 0.099 Uiso 1 1 calc R U . . .
C63 C 0.7326(8) 0.5362(5) 0.5276(4) 0.061(2) Uani 1 1 d . . . . .
H63 H 0.741932 0.489074 0.521480 0.073 Uiso 1 1 calc R U . . .
C64 C 0.6982(6) 0.5548(4) 0.5878(4) 0.0491(19) Uani 1 1 d . . . . .
C65 C 0.6812(7) 0.6253(4) 0.5928(5) 0.058(2) Uani 1 1 d . . . . .
H65 H 0.656031 0.639799 0.632881 0.069 Uiso 1 1 calc R U . . .
C66 C 0.5175(6) 0.3343(4) 0.8311(4) 0.0440(18) Uani 1 1 d . . . . .
C67 C 0.4719(7) 0.2775(5) 0.8176(6) 0.076(3) Uani 1 1 d . . . . .
H67 H 0.514395 0.247219 0.791528 0.091 Uiso 1 1 calc R U . . .
C68 C 0.3641(7) 0.2644(5) 0.8419(6) 0.081(3) Uani 1 1 d . . . . .
H68 H 0.335192 0.223964 0.833109 0.097 Uiso 1 1 calc R U . . .
C69 C 0.2984(6) 0.3065(4) 0.8775(4) 0.054(2) Uani 1 1 d . . . . .
C70 C 0.3429(10) 0.3624(7) 0.8904(8) 0.124(6) Uani 1 1 d . . . . .
H70 H 0.299416 0.392671 0.916170 0.149 Uiso 1 1 calc R U . . .
C71 C 0.4523(9) 0.3772(6) 0.8668(7) 0.112(5) Uani 1 1 d . . . . .
H71 H 0.480701 0.417624 0.875987 0.134 Uiso 1 1 calc R U . . .
C72 C 0.1368(8) 0.2370(6) 0.8883(6) 0.082(3) Uani 1 1 d . . . . .
H72 H 0.177278 0.209010 0.859264 0.098 Uiso 1 1 calc R U . . .
C73 C 0.1821(7) 0.2908(5) 0.9035(5) 0.064(2) Uani 1 1 d . . . . .
C74 C 0.1179(9) 0.3303(7) 0.9410(9) 0.122(6) Uani 1 1 d . . . . .
H74 H 0.145431 0.369202 0.953375 0.146 Uiso 1 1 calc R U . . .
C75 C 0.0090(11) 0.3138(9) 0.9621(11) 0.158(8) Uani 1 1 d . . . . .
H75 H -0.037326 0.343348 0.987264 0.189 Uiso 1 1 calc R U . . .
C76 C -0.0295(10) 0.2604(8) 0.9483(9) 0.125(6) Uani 1 1 d . . . . .
H76 H -0.103308 0.249921 0.963392 0.150 Uiso 1 1 calc R U . . .
C77 C -0.0142(12) 0.1647(10) 0.9029(9) 0.137(6) Uani 1 1 d . . . . .
H77A H 0.038570 0.142430 0.871348 0.164 Uiso 1 1 calc R U . . .
H77B H -0.078664 0.179078 0.884290 0.164 Uiso 1 1 calc R U . . .
C78 C -0.0490(16) 0.1094(12) 0.9629(13) 0.202(12) Uani 1 1 d . . . . .
H78A H -0.051218 0.063906 0.949480 0.303 Uiso 1 1 calc R U . . .
H78B H -0.120810 0.122303 0.985452 0.303 Uiso 1 1 calc R U . . .
H78C H 0.003484 0.107969 0.990662 0.303 Uiso 1 1 calc R U . . .
C79 C 0.6849(10) 0.7470(5) 0.5505(5) 0.074(3) Uani 1 1 d . . . . .
H79A H 0.681459 0.774737 0.509675 0.088 Uiso 1 1 calc R U . . .
H79B H 0.614723 0.753566 0.578822 0.088 Uiso 1 1 calc R U . . .
C80 C 0.7705(11) 0.7728(6) 0.5768(6) 0.088(3) Uani 1 1 d . . . . .
H80A H 0.763806 0.823057 0.573841 0.132 Uiso 1 1 calc R U . . .
H80B H 0.841195 0.759229 0.553363 0.132 Uiso 1 1 calc R U . . .
H80C H 0.763898 0.753306 0.620888 0.132 Uiso 1 1 calc R U . . .
C81 C 1.3697(17) 0.5466(14) 0.7611(16) 0.249(12) Uani 1 1 d . U . . .
H81A H 1.444534 0.561132 0.747591 0.374 Uiso 1 1 calc R U . . .
H81B H 1.368270 0.502283 0.787678 0.374 Uiso 1 1 calc R U . . .
H81C H 1.327127 0.581126 0.784824 0.374 Uiso 1 1 calc R U . . .
C82 C 1.3223(19) 0.5395(9) 0.7046(15) 0.208(9) Uani 1 1 d D U . . .
H82A H 1.256510 0.569182 0.702592 0.250 Uiso 1 1 calc R U . . .
H82B H 1.375362 0.548646 0.664966 0.250 Uiso 1 1 calc R U . . .
C83 C 0.535(2) -0.0499(10) 1.1051(8) 0.211(13) Uani 1 1 d D . . . .
H83A H 0.481409 -0.044795 1.077239 0.253 Uiso 1 1 calc R U . . .
H83B H 0.599035 -0.075758 1.084698 0.253 Uiso 1 1 calc R U . . .
C84 C 0.488(3) -0.0899(17) 1.1657(12) 0.288(17) Uiso 1 1 d D . . . .
H84A H 0.537384 -0.090836 1.195109 0.432 Uiso 1 1 calc R U . . .
H84B H 0.476011 -0.136976 1.158958 0.432 Uiso 1 1 calc R U . . .
H84C H 0.418516 -0.068116 1.183133 0.432 Uiso 1 1 calc R U . . .
C85 C 1.0368(7) 0.9909(4) 0.5176(4) 0.0466(18) Uani 1 1 d . . . . .
C86 C 1.0119(6) 0.9400(4) 0.5768(4) 0.0466(18) Uani 1 1 d . . . . .
C87 C 0.9804(7) 0.9617(4) 0.6357(4) 0.057(2) Uani 1 1 d . . . . .
H87 H 0.972683 1.009427 0.639648 0.068 Uiso 1 1 calc R U . . .
C88 C 0.9607(7) 0.9141(4) 0.6882(4) 0.057(2) Uani 1 1 d . . . . .
H88 H 0.940856 0.929669 0.728167 0.069 Uiso 1 1 calc R U . . .
C89 C 0.9687(7) 0.8449(4) 0.6845(4) 0.0496(19) Uani 1 1 d . . . . .
C90 C 1.0002(7) 0.8231(4) 0.6249(4) 0.056(2) Uani 1 1 d . . . . .
H90 H 1.007414 0.775330 0.620955 0.067 Uiso 1 1 calc R U . . .
C91 C 1.0207(7) 0.8706(4) 0.5721(4) 0.054(2) Uani 1 1 d . . . . .
H91 H 1.041228 0.855270 0.532022 0.065 Uiso 1 1 calc R U . . .
C92 C 0.8906(9) 0.6984(6) 0.8463(6) 0.081(3) Uani 1 1 d . . . . .
H92 H 0.872610 0.664874 0.881897 0.097 Uiso 1 1 calc R U . . .
C93 C 0.9275(9) 0.7577(6) 0.8526(5) 0.077(3) Uani 1 1 d . . . . .
H93 H 0.937031 0.766994 0.892632 0.092 Uiso 1 1 calc R U . . .
C94 C 0.9532(8) 0.8084(5) 0.7993(4) 0.068(3) Uani 1 1 d . . . . .
H94 H 0.977172 0.852120 0.803934 0.081 Uiso 1 1 calc R U . . .
C95 C 0.9433(7) 0.7937(4) 0.7412(4) 0.058(2) Uani 1 1 d . . . . .
C96 C 0.9020(9) 0.7304(5) 0.7365(6) 0.075(3) Uani 1 1 d . . . . .
H96 H 0.890810 0.719546 0.697380 0.090 Uiso 1 1 calc R U . . .
C97 C 0.8365(14) 0.6167(7) 0.7830(10) 0.151(8) Uani 1 1 d D . . . .
H97A H 0.781160 0.623414 0.756096 0.181 Uiso 1 1 calc R U . . .
H97B H 0.802545 0.593877 0.824658 0.181 Uiso 1 1 calc R U . . .
C98 C 1.1497(7) 1.0155(4) 0.5025(4) 0.053(2) Uani 1 1 d . . . . .
C99 C 1.2189(8) 1.0049(5) 0.4480(5) 0.069(3) Uani 1 1 d . . . . .
H99 H 1.194976 0.981454 0.418158 0.083 Uiso 1 1 calc R U . . .
C100 C 1.3269(9) 1.0287(5) 0.4355(5) 0.072(3) Uani 1 1 d . . . . .
H100 H 1.374116 1.021771 0.397299 0.086 Uiso 1 1 calc R U . . .
C101 C 1.3622(8) 1.0614(4) 0.4788(4) 0.059(2) Uani 1 1 d . . . . .
C102 C 1.2934(10) 1.0710(5) 0.5331(5) 0.074(3) Uani 1 1 d . . . . .
H102 H 1.318154 1.093231 0.563282 0.089 Uiso 1 1 calc R U . . .
C103 C 1.1900(9) 1.0495(5) 0.5454(5) 0.068(3) Uani 1 1 d . . . . .
H103 H 1.144036 1.057589 0.583681 0.082 Uiso 1 1 calc R U . . .
C104 C 1.5375(10) 1.0884(9) 0.4089(6) 0.110(5) Uani 1 1 d . . . . .
H104 H 1.509855 1.070889 0.376990 0.132 Uiso 1 1 calc R U . . .
C105 C 1.4758(9) 1.0882(5) 0.4646(5) 0.067(3) Uani 1 1 d . . . . .
C106 C 1.5208(11) 1.1114(7) 0.5095(6) 0.091(4) Uani 1 1 d . . . . .
H106 H 1.481471 1.109728 0.551222 0.110 Uiso 1 1 calc R U . . .
C107 C 1.6257(11) 1.1377(7) 0.4940(8) 0.102(4) Uani 1 1 d . . . . .
H107 H 1.655583 1.156389 0.524479 0.122 Uiso 1 1 calc R U . . .
C108 C 1.6811(12) 1.1361(8) 0.4375(7) 0.100(4) Uani 1 1 d . . . . .
H108 H 1.752686 1.152230 0.427400 0.120 Uiso 1 1 calc R U . . .
C109 C 1.699(2) 1.1491(12) 0.3287(11) 0.256(14) Uiso 1 1 d D . . . .
H10A H 1.650479 1.165013 0.298750 0.307 Uiso 1 1 calc R U . . .
H10B H 1.751744 1.183945 0.330022 0.307 Uiso 1 1 calc R U . . .
C110 C 1.7429(16) 1.0793(10) 0.3259(9) 0.143(6) Uiso 1 1 d D . . . .
H11D H 1.791307 1.076594 0.285487 0.215 Uiso 1 1 calc R U . . .
H11E H 1.683683 1.047692 0.330629 0.215 Uiso 1 1 calc R U . . .
H11F H 1.783378 1.066505 0.359861 0.215 Uiso 1 1 calc R U . . .
C112 C 0.929(2) 0.5724(14) 0.7541(13) 0.218(11) Uiso 1 1 d D . . . .
H11A H 0.911006 0.523890 0.764721 0.326 Uiso 1 1 calc R U . . .
H11B H 0.994001 0.580316 0.770380 0.326 Uiso 1 1 calc R U . . .
H11C H 0.943343 0.584265 0.708478 0.326 Uiso 1 1 calc R U . . .
N4 N 0.7000(7) 0.6736(4) 0.5410(4) 0.0621(19) Uani 1 1 d . . . . .
C4 C 0.3108(7) 1.0818(4) 0.2459(5) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.292516 1.041177 0.273960 0.069 Uiso 1 1 calc R U . . .
N5 N 0.8781(8) 0.6848(4) 0.7894(6) 0.089(3) Uani 1 1 d . . . . .
N6 N 1.6409(9) 1.1130(8) 0.3949(5) 0.121(5) Uani 1 1 d D . . . .
O5 O 0.1344(7) 1.0793(4) 0.0936(4) 0.098(3) Uani 1 1 d . . . . .
O6 O 0.2334(9) 1.1140(5) -0.0133(4) 0.114(3) Uani 1 1 d . . . . .
O7 O -0.2731(9) 0.9089(8) 0.3137(5) 0.168(6) Uani 1 1 d . . . . .
O8 O -0.2165(9) 0.8266(7) 0.2428(8) 0.198(8) Uani 1 1 d . . . . .
C5 C 0.2936(7) 1.0861(4) 0.1871(5) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.264762 1.048253 0.173700 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3180(6) 1.1463(4) 0.1449(4) 0.0487(19) Uani 1 1 d . . . . .
C7 C 0.3018(7) 1.1531(4) 0.0810(4) 0.056(2) Uani 1 1 d . . . . .
C8 C 0.3285(8) 1.2118(5) 0.0406(5) 0.069(3) Uani 1 1 d . . . . .
H8 H 0.318224 1.214777 -0.001476 0.082 Uiso 1 1 calc R U . . .
C9 C 0.3712(8) 1.2678(5) 0.0610(5) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.388209 1.308797 0.033167 0.084 Uiso 1 1 calc R U . . .
C10 C 0.3882(8) 1.2624(4) 0.1224(4) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.416577 1.300117 0.136373 0.069 Uiso 1 1 calc R U . . .
C11 C 0.0951(10) 0.8686(6) 0.2974(7) 0.089(4) Uani 1 1 d D U . . .
C12 C 0.1476(13) 0.8344(7) 0.3419(8) 0.101(4) Uani 1 1 d . U . . .
C13 C 0.0869(18) 0.8023(9) 0.3912(9) 0.143(7) Uani 1 1 d . . . . .
H13 H 0.122776 0.781080 0.423482 0.172 Uiso 1 1 calc R U . . .
C14 C -0.0246(14) 0.7957(9) 0.4017(8) 0.119(5) Uani 1 1 d . . . . .
H14 H -0.058903 0.770231 0.439647 0.143 Uiso 1 1 calc R U . . .
C1 C 0.3641(7) 1.2019(4) 0.1642(4) 0.051(2) Uani 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
S1 O3 1.448(8) . ?
S1 O1 1.459(8) . ?
S1 O2 1.462(7) . ?
S1 C2 1.793(8) . ?
S2 O4 1.434(9) . ?
S2 O5 1.448(9) . ?
S2 O6 1.486(9) . ?
S2 C7 1.786(9) . ?
S3 O8 1.333(11) . ?
S3 O7 1.336(10) . ?
S3 O9 1.538(16) . ?
S3 C17 1.846(19) . ?
S4 O10 1.283(10) . ?
S4 O11 1.322(10) . ?
S4 O12 1.613(16) . ?
S4 C12 1.832(17) . ?
S5 O15 1.436(14) . ?
S5 O14 1.444(13) . ?
S5 O13 1.484(18) . ?
S5 C22 1.86(2) . ?
S6 O16 1.26(2) . ?
S6 O18 1.29(3) . ?
S6 O17 1.490(11) . ?
S6 C27 1.718(19) . ?
N1 C31 1.301(16) . ?
N1 C35 1.344(15) . ?
N1 C82 1.498(15) . ?
C2 C3 1.362(12) . ?
C2 C1 1.428(12) . ?
N2 C54 1.335(15) . ?
N2 C50 1.341(13) . ?
N2 C83 1.52(2) . ?
N3 C76 1.236(17) . ?
N3 C77 1.377(18) . ?
N3 C72 1.380(13) . ?
C15 C14 1.52(2) . ?
C15 C16 1.539(18) . ?
C16 C17 1.38(2) . ?
C16 C11 1.384(17) . ?
C17 C18 1.29(2) . ?
C18 C19 1.47(2) . ?
C19 C20 1.404(19) . ?
C20 C11 1.527(15) . ?
C21 C21 1.324(19) 2_566 ?
C21 C22 1.377(19) . ?
C21 C25 1.56(2) 2_566 ?
C22 C23 1.23(3) . ?
C3 C4 1.409(12) . ?
C23 C24 1.37(3) . ?
C24 C25 1.47(3) . ?
C26 C26 1.25(3) 2_667 ?
C26 C27 1.29(2) . ?
C26 C30 1.56(2) 2_667 ?
C27 C28 1.44(3) . ?
C28 C29 1.29(4) . ?
C29 C30 1.45(3) . ?
C31 C32 1.305(16) . ?
C32 C33 1.406(14) . ?
C33 C34 1.348(13) . ?
C34 C35 1.348(14) . ?
C34 C36 1.493(11) . ?
C36 C41 1.321(13) . ?
C36 C37 1.385(13) . ?
C37 C38 1.377(13) . ?
C38 C39 1.353(12) . ?
C39 C40 1.380(12) . ?
C39 C42 1.489(10) . ?
C40 C41 1.374(14) . ?
C42 C43 1.372(11) . ?
C42 C44 1.477(11) . ?
C43 C66 1.476(11) . ?
C43 C55 1.480(12) . ?
C44 C45 1.374(11) . ?
C44 C49 1.384(12) . ?
C45 C46 1.380(12) . ?
C46 C47 1.381(12) . ?
C47 C48 1.365(12) . ?
C47 C51 1.474(12) . ?
C48 C49 1.396(14) . ?
C50 C51 1.371(13) . ?
C51 C52 1.401(13) . ?
C52 C53 1.387(16) . ?
C53 C54 1.305(17) . ?
C55 C56 1.378(11) . ?
C55 C60 1.385(12) . ?
C56 C57 1.399(13) . ?
C57 C58 1.352(12) . ?
C58 C59 1.388(11) . ?
C58 C64 1.478(12) . ?
C59 C60 1.369(13) . ?
C61 N4 1.330(12) . ?
C61 C62 1.362(15) . ?
C62 C63 1.395(14) . ?
C63 C64 1.397(12) . ?
C64 C65 1.402(12) . ?
C65 N4 1.371(11) . ?
C66 C71 1.358(13) . ?
C66 C67 1.375(11) . ?
C67 C68 1.387(13) . ?
C68 C69 1.348(13) . ?
C69 C70 1.349(14) . ?
C69 C73 1.501(12) . ?
C70 C71 1.408(15) . ?
C72 C73 1.339(14) . ?
C73 C74 1.329(16) . ?
C74 C75 1.403(17) . ?
C75 C76 1.28(2) . ?
C77 C78 1.60(3) . ?
C79 C80 1.464(15) . ?
C79 N4 1.479(12) . ?
C81 C82 1.50(3) . ?
C83 C84 1.485(18) . ?
C85 C85 1.322(16) 2_776 ?
C85 C98 1.492(12) . ?
C85 C86 1.521(12) . ?
C86 C91 1.375(11) . ?
C86 C87 1.392(11) . ?
C87 C88 1.373(12) . ?
C88 C89 1.367(11) . ?
C89 C90 1.406(12) . ?
C89 C95 1.486(12) . ?
C90 C91 1.378(13) . ?
C92 C93 1.314(16) . ?
C92 N5 1.352(15) . ?
C93 C94 1.430(14) . ?
C94 C95 1.374(13) . ?
C95 C96 1.397(13) . ?
C96 N5 1.361(14) . ?
C97 N5 1.498(16) . ?
C97 C112 1.505(17) . ?
C98 C99 1.369(13) . ?
C98 C103 1.408(12) . ?
C99 C100 1.431(14) . ?
C100 C101 1.368(13) . ?
C101 C102 1.357(14) . ?
C101 C105 1.516(14) . ?
C102 C103 1.359(14) . ?
C104 C105 1.315(16) . ?
C104 N6 1.381(15) . ?
C105 C106 1.365(14) . ?
C106 C107 1.411(18) . ?
C107 C108 1.303(19) . ?
C108 N6 1.287(17) . ?
C109 C110 1.452(18) . ?
C109 N6 1.586(17) . ?
C110 N6 1.95(2) . ?
C4 C5 1.340(13) . ?
C5 C6 1.409(12) . ?
C6 C1 1.414(11) . ?
C6 C7 1.444(12) . ?
C7 C8 1.372(13) . ?
C8 C9 1.413(14) . ?
C9 C10 1.394(14) . ?
C10 C1 1.410(12) . ?
C11 C12 1.366(18) . ?
C12 C13 1.31(2) . ?
C13 C14 1.39(2) . ?

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
O3 S1 O1 113.1(5) . . ?
O3 S1 O2 112.8(5) . . ?
O1 S1 O2 112.0(5) . . ?
O3 S1 C2 106.9(4) . . ?
O1 S1 C2 105.3(4) . . ?
O2 S1 C2 106.1(4) . . ?
O4 S2 O5 112.7(6) . . ?
O4 S2 O6 112.5(6) . . ?
O5 S2 O6 114.0(6) . . ?
O4 S2 C7 106.1(5) . . ?
O5 S2 C7 105.3(5) . . ?
O6 S2 C7 105.3(5) . . ?
O8 S3 O7 125.8(11) . . ?
O8 S3 O9 109.3(11) . . ?
O7 S3 O9 108.4(9) . . ?
O8 S3 C17 101.6(7) . . ?
O7 S3 C17 109.1(8) . . ?
O9 S3 C17 99.1(10) . . ?
O10 S4 O11 135.0(10) . . ?
O10 S4 O12 99.6(9) . . ?
O11 S4 O12 105.0(9) . . ?
O10 S4 C12 104.8(6) . . ?
O11 S4 C12 109.0(6) . . ?
O12 S4 C12 96.7(8) . . ?
O15 S5 O14 107.9(9) . . ?
O15 S5 O13 114.4(12) . . ?
O14 S5 O13 124.1(13) . . ?
O15 S5 C22 108.0(9) . . ?
O14 S5 C22 99.4(7) . . ?
O13 S5 C22 100.5(11) . . ?
O16 S6 O18 111(2) . . ?
O16 S6 O17 105.9(12) . . ?
O18 S6 O17 110.5(18) . . ?
O16 S6 C27 121.0(18) . . ?
O18 S6 C27 103.5(15) . . ?
O17 S6 C27 104.5(7) . . ?
C31 N1 C35 121.7(10) . . ?
C31 N1 C82 115.3(15) . . ?
C35 N1 C82 120.5(13) . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 S1 118.0(7) . . ?
C1 C2 S1 121.5(6) . . ?
C54 N2 C50 121.2(11) . . ?
C54 N2 C83 123.2(11) . . ?
C50 N2 C83 115.6(11) . . ?
C76 N3 C77 116.4(12) . . ?
C76 N3 C72 123.6(11) . . ?
C77 N3 C72 120.0(12) . . ?
C14 C15 C16 105.7(13) . . ?
C17 C16 C11 125.1(15) . . ?
C17 C16 C15 110.3(14) . . ?
C11 C16 C15 124.6(14) . . ?
C18 C17 C16 115.9(19) . . ?
C18 C17 S3 121.0(17) . . ?
C16 C17 S3 123.0(14) . . ?
C17 C18 C19 127(2) . . ?
C20 C19 C18 118.3(15) . . ?
C19 C20 C11 114.9(15) . . ?
C21 C21 C22 132.4(19) 2_566 . ?
C21 C21 C25 113.5(15) 2_566 2_566 ?
C22 C21 C25 113.9(15) . 2_566 ?
C23 C22 C21 111(2) . . ?
C23 C22 S5 129.1(18) . . ?
C21 C22 S5 119.8(18) . . ?
C2 C3 C4 120.1(9) . . ?
C22 C23 C24 132(3) . . ?
C23 C24 C25 117.9(19) . . ?
C24 C25 C21 112.5(13) . 2_566 ?
C26 C26 C27 139(2) 2_667 . ?
C26 C26 C30 115(2) 2_667 2_667 ?
C27 C26 C30 106.3(18) . 2_667 ?
C26 C27 C28 102.6(19) . . ?
C26 C27 S6 136.3(18) . . ?
C28 C27 S6 121(2) . . ?
C29 C28 C27 136(3) . . ?
C28 C29 C30 114(2) . . ?
C29 C30 C26 113(2) . 2_667 ?
N1 C31 C32 120.1(11) . . ?
C31 C32 C33 119.0(11) . . ?
C34 C33 C32 121.1(10) . . ?
C35 C34 C33 115.9(9) . . ?
C35 C34 C36 119.2(9) . . ?
C33 C34 C36 124.7(8) . . ?
N1 C35 C34 121.6(11) . . ?
C41 C36 C37 116.6(8) . . ?
C41 C36 C34 122.1(8) . . ?
C37 C36 C34 121.1(8) . . ?
C38 C37 C36 121.4(9) . . ?
C39 C38 C37 121.4(9) . . ?
C38 C39 C40 116.8(8) . . ?
C38 C39 C42 123.9(7) . . ?
C40 C39 C42 119.4(7) . . ?
C41 C40 C39 120.8(9) . . ?
C36 C41 C40 123.0(9) . . ?
C43 C42 C44 121.1(7) . . ?
C43 C42 C39 122.8(7) . . ?
C44 C42 C39 116.1(7) . . ?
C42 C43 C66 121.8(8) . . ?
C42 C43 C55 121.8(7) . . ?
C66 C43 C55 116.4(7) . . ?
C45 C44 C49 117.4(8) . . ?
C45 C44 C42 122.4(7) . . ?
C49 C44 C42 120.2(7) . . ?
C44 C45 C46 121.5(8) . . ?
C45 C46 C47 121.3(8) . . ?
C48 C47 C46 117.4(8) . . ?
C48 C47 C51 120.9(8) . . ?
C46 C47 C51 121.6(7) . . ?
C47 C48 C49 121.6(8) . . ?
C44 C49 C48 120.7(8) . . ?
N2 C50 C51 122.0(10) . . ?
C50 C51 C52 115.5(9) . . ?
C50 C51 C47 121.8(8) . . ?
C52 C51 C47 122.6(8) . . ?
C53 C52 C51 120.3(10) . . ?
C54 C53 C52 120.6(11) . . ?
C53 C54 N2 120.4(11) . . ?
C56 C55 C60 116.5(8) . . ?
C56 C55 C43 120.9(8) . . ?
C60 C55 C43 122.4(7) . . ?
C55 C56 C57 122.0(8) . . ?
C58 C57 C56 120.7(8) . . ?
C57 C58 C59 117.6(8) . . ?
C57 C58 C64 121.5(7) . . ?
C59 C58 C64 120.9(7) . . ?
C60 C59 C58 122.0(8) . . ?
C59 C60 C55 121.1(7) . . ?
N4 C61 C62 120.3(9) . . ?
C61 C62 C63 120.9(9) . . ?
C62 C63 C64 119.5(9) . . ?
C63 C64 C65 116.9(8) . . ?
C63 C64 C58 122.1(7) . . ?
C65 C64 C58 121.0(8) . . ?
N4 C65 C64 121.4(9) . . ?
C71 C66 C67 117.5(8) . . ?
C71 C66 C43 120.5(7) . . ?
C67 C66 C43 122.0(7) . . ?
C66 C67 C68 120.2(9) . . ?
C69 C68 C67 122.9(8) . . ?
C68 C69 C70 116.9(8) . . ?
C68 C69 C73 121.8(8) . . ?
C70 C69 C73 121.3(9) . . ?
C69 C70 C71 121.7(10) . . ?
C66 C71 C70 120.8(9) . . ?
C73 C72 N3 119.5(11) . . ?
C74 C73 C72 116.5(10) . . ?
C74 C73 C69 122.4(10) . . ?
C72 C73 C69 121.1(9) . . ?
C73 C74 C75 119.4(14) . . ?
C76 C75 C74 121.8(16) . . ?
N3 C76 C75 118.8(13) . . ?
N3 C77 C78 114.5(17) . . ?
C80 C79 N4 113.9(10) . . ?
N1 C82 C81 97.1(19) . . ?
C84 C83 N2 112.4(19) . . ?
C85 C85 C98 124.3(10) 2_776 . ?
C85 C85 C86 121.2(10) 2_776 . ?
C98 C85 C86 114.5(7) . . ?
C91 C86 C87 119.0(8) . . ?
C91 C86 C85 119.3(7) . . ?
C87 C86 C85 121.7(7) . . ?
C88 C87 C86 120.0(7) . . ?
C89 C88 C87 121.9(8) . . ?
C88 C89 C90 118.0(8) . . ?
C88 C89 C95 121.6(8) . . ?
C90 C89 C95 120.3(7) . . ?
C91 C90 C89 120.3(7) . . ?
C86 C91 C90 120.8(8) . . ?
C93 C92 N5 120.1(11) . . ?
C92 C93 C94 119.9(11) . . ?
C95 C94 C93 119.7(9) . . ?
C94 C95 C96 118.6(9) . . ?
C94 C95 C89 121.5(8) . . ?
C96 C95 C89 119.7(9) . . ?
N5 C96 C95 118.5(11) . . ?
N5 C97 C112 109.0(16) . . ?
C99 C98 C103 117.3(9) . . ?
C99 C98 C85 122.2(8) . . ?
C103 C98 C85 120.5(8) . . ?
C98 C99 C100 120.5(9) . . ?
C101 C100 C99 119.9(9) . . ?
C102 C101 C100 119.1(10) . . ?
C102 C101 C105 121.2(9) . . ?
C100 C101 C105 119.7(9) . . ?
C101 C102 C103 121.8(10) . . ?
C102 C103 C98 121.3(9) . . ?
C105 C104 N6 122.6(12) . . ?
C104 C105 C106 116.4(11) . . ?
C104 C105 C101 121.6(10) . . ?
C106 C105 C101 122.0(11) . . ?
C105 C106 C107 120.2(12) . . ?
C108 C107 C106 119.2(12) . . ?
N6 C108 C107 121.4(14) . . ?
C110 C109 N6 79.6(14) . . ?
C109 C110 N6 53.2(10) . . ?
C61 N4 C65 120.9(8) . . ?
C61 N4 C79 120.9(8) . . ?
C65 N4 C79 118.1(8) . . ?
C5 C4 C3 121.1(8) . . ?
C92 N5 C96 123.0(10) . . ?
C92 N5 C97 119.4(12) . . ?
C96 N5 C97 117.6(13) . . ?
C108 N6 C104 120.1(13) . . ?
C108 N6 C109 108.1(16) . . ?
C104 N6 C109 125.8(16) . . ?
C108 N6 C110 116.9(12) . . ?
C104 N6 C110 118.3(12) . . ?
C109 N6 C110 47.2(8) . . ?
C4 C5 C6 120.6(8) . . ?
C5 C6 C1 119.7(8) . . ?
C5 C6 C7 122.5(7) . . ?
C1 C6 C7 117.7(8) . . ?
C8 C7 C6 121.2(8) . . ?
C8 C7 S2 117.4(7) . . ?
C6 C7 S2 121.3(6) . . ?
C7 C8 C9 120.6(10) . . ?
C10 C9 C8 119.3(9) . . ?
C9 C10 C1 121.1(8) . . ?
C12 C11 C16 123.3(15) . . ?
C12 C11 C20 118.2(13) . . ?
C16 C11 C20 118.5(14) . . ?
C13 C12 C11 116.3(18) . . ?
C13 C12 S4 127.5(16) . . ?
C11 C12 S4 116.2(13) . . ?
C12 C13 C14 127(2) . . ?
C13 C14 C15 122.8(16) . . ?
C10 C1 C6 120.1(8) . . ?
C10 C1 C2 121.9(7) . . ?
C6 C1 C2 118.0(8) . . ?

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
O3 S1 C2 C3 -114.3(8) . . . . ?
O1 S1 C2 C3 6.2(8) . . . . ?
O2 S1 C2 C3 125.1(7) . . . . ?
O3 S1 C2 C1 68.5(8) . . . . ?
O1 S1 C2 C1 -171.0(7) . . . . ?
O2 S1 C2 C1 -52.2(8) . . . . ?
C14 C15 C16 C17 -177.5(10) . . . . ?
C14 C15 C16 C11 2.1(13) . . . . ?
C11 C16 C17 C18 -3.9(19) . . . . ?
C15 C16 C17 C18 175.6(12) . . . . ?
C11 C16 C17 S3 173.7(8) . . . . ?
C15 C16 C17 S3 -6.7(14) . . . . ?
O8 S3 C17 C18 103.4(16) . . . . ?
O7 S3 C17 C18 -121.9(15) . . . . ?
O9 S3 C17 C18 -8.7(16) . . . . ?
O8 S3 C17 C16 -74.2(14) . . . . ?
O7 S3 C17 C16 60.5(14) . . . . ?
O9 S3 C17 C16 173.8(13) . . . . ?
C16 C17 C18 C19 6(2) . . . . ?
S3 C17 C18 C19 -171.7(11) . . . . ?
C17 C18 C19 C20 -4(2) . . . . ?
C18 C19 C20 C11 -0.5(16) . . . . ?
C21 C21 C22 C23 -10(3) 2_566 . . . ?
C25 C21 C22 C23 176.7(16) 2_566 . . . ?
C21 C21 C22 S5 173.9(13) 2_566 . . . ?
C25 C21 C22 S5 0.7(17) 2_566 . . . ?
O15 S5 C22 C23 123(2) . . . . ?
O14 S5 C22 C23 -124(2) . . . . ?
O13 S5 C22 C23 3(2) . . . . ?
O15 S5 C22 C21 -61.4(15) . . . . ?
O14 S5 C22 C21 51.0(14) . . . . ?
O13 S5 C22 C21 178.5(15) . . . . ?
C1 C2 C3 C4 1.3(13) . . . . ?
S1 C2 C3 C4 -176.0(7) . . . . ?
C21 C22 C23 C24 9(3) . . . . ?
S5 C22 C23 C24 -175.3(15) . . . . ?
C22 C23 C24 C25 -6(3) . . . . ?
C23 C24 C25 C21 1(2) . . . 2_566 ?
C26 C26 C27 C28 -4(3) 2_667 . . . ?
C30 C26 C27 C28 178.3(12) 2_667 . . . ?
C26 C26 C27 S6 179.4(16) 2_667 . . . ?
C30 C26 C27 S6 2(2) 2_667 . . . ?
O16 S6 C27 C26 -58(2) . . . . ?
O18 S6 C27 C26 177(2) . . . . ?
O17 S6 C27 C26 61.3(19) . . . . ?
O16 S6 C27 C28 126(2) . . . . ?
O18 S6 C27 C28 1(2) . . . . ?
O17 S6 C27 C28 -114.8(14) . . . . ?
C26 C27 C28 C29 6(3) . . . . ?
S6 C27 C28 C29 -177(2) . . . . ?
C27 C28 C29 C30 -6(4) . . . . ?
C28 C29 C30 C26 3(2) . . . 2_667 ?
C35 N1 C31 C32 9(3) . . . . ?
C82 N1 C31 C32 -152.9(18) . . . . ?
N1 C31 C32 C33 -7(3) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C35 4.7(19) . . . . ?
C32 C33 C34 C36 -179.6(10) . . . . ?
C31 N1 C35 C34 -4(3) . . . . ?
C82 N1 C35 C34 157(2) . . . . ?
C33 C34 C35 N1 -3(3) . . . . ?
C36 C34 C35 N1 -179.0(17) . . . . ?
C35 C34 C36 C41 -22.9(19) . . . . ?
C33 C34 C36 C41 161.5(13) . . . . ?
C35 C34 C36 C37 151.8(14) . . . . ?
C33 C34 C36 C37 -23.8(16) . . . . ?
C41 C36 C37 C38 -2.6(18) . . . . ?
C34 C36 C37 C38 -177.5(11) . . . . ?
C36 C37 C38 C39 0.8(19) . . . . ?
C37 C38 C39 C40 -1.0(18) . . . . ?
C37 C38 C39 C42 -179.9(10) . . . . ?
C38 C39 C40 C41 3(2) . . . . ?
C42 C39 C40 C41 -178.0(13) . . . . ?
C37 C36 C41 C40 5(2) . . . . ?
C34 C36 C41 C40 179.6(13) . . . . ?
C39 C40 C41 C36 -5(3) . . . . ?
C38 C39 C42 C43 -83.8(11) . . . . ?
C40 C39 C42 C43 97.3(12) . . . . ?
C38 C39 C42 C44 96.4(11) . . . . ?
C40 C39 C42 C44 -82.4(11) . . . . ?
C44 C42 C43 C66 -2.0(11) . . . . ?
C39 C42 C43 C66 178.3(7) . . . . ?
C44 C42 C43 C55 178.0(7) . . . . ?
C39 C42 C43 C55 -1.7(11) . . . . ?
C43 C42 C44 C45 102.4(9) . . . . ?
C39 C42 C44 C45 -77.8(10) . . . . ?
C43 C42 C44 C49 -80.9(10) . . . . ?
C39 C42 C44 C49 98.9(9) . . . . ?
C49 C44 C45 C46 3.5(14) . . . . ?
C42 C44 C45 C46 -179.7(8) . . . . ?
C44 C45 C46 C47 -3.0(15) . . . . ?
C45 C46 C47 C48 1.9(14) . . . . ?
C45 C46 C47 C51 179.4(8) . . . . ?
C46 C47 C48 C49 -1.5(14) . . . . ?
C51 C47 C48 C49 -179.1(9) . . . . ?
C45 C44 C49 C48 -3.1(14) . . . . ?
C42 C44 C49 C48 -180.0(9) . . . . ?
C47 C48 C49 C44 2.2(16) . . . . ?
C54 N2 C50 C51 -2(2) . . . . ?
C83 N2 C50 C51 179.8(16) . . . . ?
N2 C50 C51 C52 -0.7(17) . . . . ?
N2 C50 C51 C47 -177.0(10) . . . . ?
C48 C47 C51 C50 153.0(10) . . . . ?
C46 C47 C51 C50 -24.5(13) . . . . ?
C48 C47 C51 C52 -23.0(13) . . . . ?
C46 C47 C51 C52 159.6(9) . . . . ?
C50 C51 C52 C53 1.9(14) . . . . ?
C47 C51 C52 C53 178.1(8) . . . . ?
C51 C52 C53 C54 -0.3(16) . . . . ?
C52 C53 C54 N2 -2.6(18) . . . . ?
C50 N2 C54 C53 3.8(19) . . . . ?
C83 N2 C54 C53 -178.2(17) . . . . ?
C42 C43 C55 C56 -86.6(10) . . . . ?
C66 C43 C55 C56 93.4(10) . . . . ?
C42 C43 C55 C60 99.2(10) . . . . ?
C66 C43 C55 C60 -80.8(10) . . . . ?
C60 C55 C56 C57 -2.6(15) . . . . ?
C43 C55 C56 C57 -177.1(9) . . . . ?
C55 C56 C57 C58 2.1(17) . . . . ?
C56 C57 C58 C59 0.1(15) . . . . ?
C56 C57 C58 C64 -178.1(9) . . . . ?
C57 C58 C59 C60 -1.7(14) . . . . ?
C64 C58 C59 C60 176.5(9) . . . . ?
C58 C59 C60 C55 1.1(15) . . . . ?
C56 C55 C60 C59 1.0(14) . . . . ?
C43 C55 C60 C59 175.5(8) . . . . ?
N4 C61 C62 C63 0.2(17) . . . . ?
C61 C62 C63 C64 -2.4(16) . . . . ?
C62 C63 C64 C65 3.0(13) . . . . ?
C62 C63 C64 C58 -177.6(9) . . . . ?
C57 C58 C64 C63 161.2(9) . . . . ?
C59 C58 C64 C63 -16.9(12) . . . . ?
C57 C58 C64 C65 -19.5(13) . . . . ?
C59 C58 C64 C65 162.4(8) . . . . ?
C63 C64 C65 N4 -1.5(12) . . . . ?
C58 C64 C65 N4 179.1(8) . . . . ?
C42 C43 C66 C71 100.6(12) . . . . ?
C55 C43 C66 C71 -79.4(13) . . . . ?
C42 C43 C66 C67 -82.2(12) . . . . ?
C55 C43 C66 C67 97.8(10) . . . . ?
C71 C66 C67 C68 -2.2(18) . . . . ?
C43 C66 C67 C68 -179.5(10) . . . . ?
C66 C67 C68 C69 2.3(19) . . . . ?
C67 C68 C69 C70 -1.8(19) . . . . ?
C67 C68 C69 C73 -179.6(11) . . . . ?
C68 C69 C70 C71 1(2) . . . . ?
C73 C69 C70 C71 179.3(14) . . . . ?
C67 C66 C71 C70 2(2) . . . . ?
C43 C66 C71 C70 179.3(14) . . . . ?
C69 C70 C71 C66 -2(3) . . . . ?
C76 N3 C72 C73 7(2) . . . . ?
C77 N3 C72 C73 -175.7(14) . . . . ?
N3 C72 C73 C74 -4.6(18) . . . . ?
N3 C72 C73 C69 177.4(9) . . . . ?
C68 C69 C73 C74 176.9(13) . . . . ?
C70 C69 C73 C74 -0.9(19) . . . . ?
C68 C69 C73 C72 -5.3(16) . . . . ?
C70 C69 C73 C72 176.9(13) . . . . ?
C72 C73 C74 C75 0(2) . . . . ?
C69 C73 C74 C75 178.0(14) . . . . ?
C73 C74 C75 C76 3(3) . . . . ?
C77 N3 C76 C75 178.5(19) . . . . ?
C72 N3 C76 C75 -4(3) . . . . ?
C74 C75 C76 N3 -1(3) . . . . ?
C76 N3 C77 C78 -66(2) . . . . ?
C72 N3 C77 C78 116.5(15) . . . . ?
C31 N1 C82 C81 -95(2) . . . . ?
C35 N1 C82 C81 103(2) . . . . ?
C54 N2 C83 C84 12(3) . . . . ?
C50 N2 C83 C84 -170(2) . . . . ?
C85 C85 C86 C91 83.1(12) 2_776 . . . ?
C98 C85 C86 C91 -94.9(9) . . . . ?
C85 C85 C86 C87 -97.0(11) 2_776 . . . ?
C98 C85 C86 C87 85.0(9) . . . . ?
C91 C86 C87 C88 1.1(13) . . . . ?
C85 C86 C87 C88 -178.8(8) . . . . ?
C86 C87 C88 C89 -1.4(14) . . . . ?
C87 C88 C89 C90 1.3(13) . . . . ?
C87 C88 C89 C95 -177.7(8) . . . . ?
C88 C89 C90 C91 -0.9(13) . . . . ?
C95 C89 C90 C91 178.1(8) . . . . ?
C87 C86 C91 C90 -0.8(13) . . . . ?
C85 C86 C91 C90 179.1(8) . . . . ?
C89 C90 C91 C86 0.7(13) . . . . ?
N5 C92 C93 C94 0.8(18) . . . . ?
C92 C93 C94 C95 -2.5(17) . . . . ?
C93 C94 C95 C96 3.6(15) . . . . ?
C93 C94 C95 C89 179.7(9) . . . . ?
C88 C89 C95 C94 -26.6(14) . . . . ?
C90 C89 C95 C94 154.4(9) . . . . ?
C88 C89 C95 C96 149.4(9) . . . . ?
C90 C89 C95 C96 -29.6(13) . . . . ?
C94 C95 C96 N5 -3.0(15) . . . . ?
C89 C95 C96 N5 -179.2(9) . . . . ?
C85 C85 C98 C99 -58.6(14) 2_776 . . . ?
C86 C85 C98 C99 119.3(9) . . . . ?
C85 C85 C98 C103 123.1(11) 2_776 . . . ?
C86 C85 C98 C103 -59.0(10) . . . . ?
C103 C98 C99 C100 -1.0(14) . . . . ?
C85 C98 C99 C100 -179.4(9) . . . . ?
C98 C99 C100 C101 1.0(15) . . . . ?
C99 C100 C101 C102 -0.1(15) . . . . ?
C99 C100 C101 C105 -178.4(9) . . . . ?
C100 C101 C102 C103 -0.7(16) . . . . ?
C105 C101 C102 C103 177.5(9) . . . . ?
C101 C102 C103 C98 0.8(16) . . . . ?
C99 C98 C103 C102 0.1(15) . . . . ?
C85 C98 C103 C102 178.6(9) . . . . ?
N6 C104 C105 C106 -3(2) . . . . ?
N6 C104 C105 C101 179.5(13) . . . . ?
C102 C101 C105 C104 -169.9(12) . . . . ?
C100 C101 C105 C104 8.4(16) . . . . ?
C102 C101 C105 C106 12.3(15) . . . . ?
C100 C101 C105 C106 -169.4(10) . . . . ?
C104 C105 C106 C107 3.9(19) . . . . ?
C101 C105 C106 C107 -178.2(11) . . . . ?
C105 C106 C107 C108 -4(2) . . . . ?
C106 C107 C108 N6 2(2) . . . . ?
C62 C61 N4 C65 1.4(16) . . . . ?
C62 C61 N4 C79 177.9(10) . . . . ?
C64 C65 N4 C61 -0.7(14) . . . . ?
C64 C65 N4 C79 -177.2(8) . . . . ?
C80 C79 N4 C61 -102.7(11) . . . . ?
C80 C79 N4 C65 73.8(12) . . . . ?
C2 C3 C4 C5 -0.3(14) . . . . ?
C93 C92 N5 C96 -0.2(18) . . . . ?
C93 C92 N5 C97 179.7(12) . . . . ?
C95 C96 N5 C92 1.3(16) . . . . ?
C95 C96 N5 C97 -178.5(11) . . . . ?
C112 C97 N5 C92 -103.9(19) . . . . ?
C112 C97 N5 C96 75.9(19) . . . . ?
C107 C108 N6 C104 -1(2) . . . . ?
C107 C108 N6 C109 153.2(16) . . . . ?
C107 C108 N6 C110 -156.3(14) . . . . ?
C105 C104 N6 C108 1(3) . . . . ?
C105 C104 N6 C109 -148.2(17) . . . . ?
C105 C104 N6 C110 156.1(14) . . . . ?
C110 C109 N6 C108 110.2(18) . . . . ?
C110 C109 N6 C104 -97(2) . . . . ?
C3 C4 C5 C6 -1.3(14) . . . . ?
C4 C5 C6 C1 1.9(13) . . . . ?
C4 C5 C6 C7 179.4(8) . . . . ?
C5 C6 C7 C8 -178.5(9) . . . . ?
C1 C6 C7 C8 -1.0(13) . . . . ?
C5 C6 C7 S2 5.1(12) . . . . ?
C1 C6 C7 S2 -177.3(6) . . . . ?
O4 S2 C7 C8 121.1(8) . . . . ?
O5 S2 C7 C8 -119.2(8) . . . . ?
O6 S2 C7 C8 1.6(10) . . . . ?
O4 S2 C7 C6 -62.5(9) . . . . ?
O5 S2 C7 C6 57.3(8) . . . . ?
O6 S2 C7 C6 178.0(8) . . . . ?
C6 C7 C8 C9 -1.0(14) . . . . ?
S2 C7 C8 C9 175.4(8) . . . . ?
C7 C8 C9 C10 1.4(15) . . . . ?
C8 C9 C10 C1 0.4(15) . . . . ?
C17 C16 C11 C12 -179.8(11) . . . . ?
C15 C16 C11 C12 0.8(15) . . . . ?
C17 C16 C11 C20 0.0(15) . . . . ?
C15 C16 C11 C20 -179.5(9) . . . . ?
C19 C20 C11 C12 -178.1(10) . . . . ?
C19 C20 C11 C16 2.1(14) . . . . ?
C16 C11 C12 C13 -3.9(16) . . . . ?
C20 C11 C12 C13 176.4(11) . . . . ?
C16 C11 C12 S4 178.5(7) . . . . ?
C20 C11 C12 S4 -1.3(12) . . . . ?
O10 S4 C12 C13 106.8(15) . . . . ?
O11 S4 C12 C13 -103.4(14) . . . . ?
O12 S4 C12 C13 5.0(14) . . . . ?
O10 S4 C12 C11 -75.8(12) . . . . ?
O11 S4 C12 C11 73.9(12) . . . . ?
O12 S4 C12 C11 -177.6(9) . . . . ?
C11 C12 C13 C14 4(2) . . . . ?
S4 C12 C13 C14 -178.6(12) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C16 C15 C14 C13 -2.1(17) . . . . ?
C9 C10 C1 C6 -2.4(13) . . . . ?
C9 C10 C1 C2 178.8(9) . . . . ?
C5 C6 C1 C10 -179.7(8) . . . . ?
C7 C6 C1 C10 2.7(12) . . . . ?
C5 C6 C1 C2 -0.9(12) . . . . ?
C7 C6 C1 C2 -178.5(7) . . . . ?
C3 C2 C1 C10 178.1(8) . . . . ?
S1 C2 C1 C10 -4.7(12) . . . . ?
C3 C2 C1 C6 -0.7(12) . . . . ?
S1 C2 C1 C6 176.5(6) . . . . ?

_refine_diff_density_max         1.587
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.139



####################################################################### 
# 
# 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_8_sq
_database_code_depnum_ccdc_archive 'CCDC 2387516'
loop_
_audit_author_name
_audit_author_address
'Hu Huifen'
;NanKai University
China
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 O12 S4, C54 H52 N4'
_chemical_formula_sum            'C88 H80 N4 O12 S4'
_chemical_formula_weight         1513.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2402(4)
_cell_length_b                   39.0334(13)
_cell_length_c                   19.5745(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.403(3)
_cell_angle_gamma                90
_cell_volume                     9704.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7713
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.4590
_cell_measurement_theta_min      3.7520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41086
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.400
_diffrn_reflns_theta_min         3.660
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  39.00   0.50    6.00    --    0.00  82.00-120.00  150
  2  ω    -29.00  36.00   0.50    6.00    --    0.00 -82.00 -60.00  130
  3  ω     26.00 129.00   0.50   10.00    --  101.90 -57.00  60.00  206
  4  ω     74.00 159.00   0.50   10.00    --  101.90  57.00-150.00  170
  5  ω     47.00 135.00   0.50   10.00    --  101.90 -19.00-180.00  176
  6  ω     12.00 136.00   0.50   10.00    --  101.90 -82.00  60.00  248
  7  ω     12.00  38.00   0.50   10.00    --  101.90 -19.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1110795000
_diffrn_orient_matrix_UB_12      -0.0142309000
_diffrn_orient_matrix_UB_13      -0.0348395000
_diffrn_orient_matrix_UB_21      -0.0400046000
_diffrn_orient_matrix_UB_22      0.0365536000
_diffrn_orient_matrix_UB_23      -0.0223169000
_diffrn_orient_matrix_UB_31      0.0276839000
_diffrn_orient_matrix_UB_32      -0.0045062000
_diffrn_orient_matrix_UB_33      -0.0708084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11309
_reflns_number_total             19254
_reflns_odcompleteness_completeness 98.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         19254
_refine_ls_number_restraints     2025
_refine_ls_R_factor_all          0.2470
_refine_ls_R_factor_gt           0.2048
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+79.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4046
_refine_ls_wR_factor_ref         0.4240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C53 = C15-C14
 1.55 with sigma of 0.02
 S1-O1 = S1-O2 = S1-O3 = S2-O4 = S2-O5 = S2-O6 = S3-O7 = S3-O8 = S3-O9 = S4-
 O10 = S4-O11 = S4-O12
 1.58 with sigma of 0.02
 N1-C14 = N3-C40 = N4-C53
 1.47 with sigma of 0.02
 C53-C54
 1.55 with sigma of 0.02
 C41-C40
 1.55 with sigma of 0.02
 C28-C27
 1.55 with sigma of 0.02
 N4-C54
 2.55 with sigma of 0.04
 C39-C40 \\sim C40-C38
 with sigma of 0.02
 C26-C27 \\sim C27-C25
 with sigma of 0.02
3. Restrained planarity
 N2, C22, C23, C24, C25, C26, C27
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
N2 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim
C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim
C87 \\sim C88 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15
\\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C26
\\sim C25 \\sim C24 \\sim C23 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31
\\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39
\\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47
\\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim N1
\\sim N4 \\sim N2 \\sim N3: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim S1 \\sim S2 \\sim S3 \\sim S4: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B), C63(H63A,
 H63B), C64(H64A,H64B), C14(H14A,H14B), C27(H27A,H27B), C40(H40A,H40B),
 C53(H53A,H53B)
5.b Aromatic/amide H refined with riding coordinates:
 C66(H66), C67(H67), C69(H69), C70(H70), C72(H72), C73(H73), C75(H75),
 C76(H76), C78(H78), C79(H79), C81(H81), C82(H82), C84(H84), C85(H85), C87(H87),
  C88(H88), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C20(H20), C21(H21), C26(H26), C25(H25), C24(H24),
  C23(H23), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C52(H52)
5.c Fitted hexagon refined as free rotating group:
 C65(C66,C67,C68,C69,C70), C83(C84,C85,C86,C87,C88), C22(C26,N2,C25,C24,C23),
 C35(C36,C37,C38,N3,C39)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C41(H41A,H41B,H41C), C54(H54A,H54B,
 H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.4251(5) 0.66736(10) 0.79520(15) 0.1432(18) Uani 1 1 d D U . . .
S2 S 0.4179(3) 0.85713(11) 0.30302(17) 0.1124(12) Uani 1 1 d D U . . .
S3 S -0.4045(2) 0.68099(11) 0.29955(18) 0.1113(12) Uani 1 1 d D U . . .
S4 S 0.3893(5) 0.5314(2) 0.2266(4) 0.223(3) Uani 1 1 d D U . . .
O1 O 0.5282(11) 0.6443(4) 0.8023(5) 0.189(5) Uani 1 1 d D U . . .
O2 O 0.4674(10) 0.6990(2) 0.8229(4) 0.167(4) Uani 1 1 d D U . . .
O3 O 0.3591(9) 0.6456(3) 0.8224(5) 0.172(4) Uani 1 1 d D U . . .
O4 O 0.5343(8) 0.8531(3) 0.3258(7) 0.189(5) Uani 1 1 d D U . . .
O5 O 0.3950(11) 0.8792(3) 0.3552(7) 0.182(4) Uani 1 1 d D U . . .
O6 O 0.3857(10) 0.8612(3) 0.2298(5) 0.179(5) Uani 1 1 d D U . . .
O7 O -0.4459(6) 0.7037(3) 0.2436(4) 0.128(3) Uani 1 1 d D U . . .
O8 O -0.4303(6) 0.6440(3) 0.2678(5) 0.125(3) Uani 1 1 d D U . . .
O9 O -0.4309(5) 0.6785(2) 0.3654(4) 0.112(3) Uani 1 1 d D U . . .
O10 O 0.4803(10) 0.5196(4) 0.2816(9) 0.244(7) Uani 1 1 d D U . . .
O11 O 0.3060(9) 0.5066(4) 0.2072(9) 0.260(7) Uani 1 1 d D U . . .
O12 O 0.4577(12) 0.5466(4) 0.1807(9) 0.277(7) Uani 1 1 d D U . . .
C55 C 0.2386(6) 0.7211(3) 0.3672(4) 0.0712(15) Uani 1 1 d . U . . .
C56 C 0.1178(6) 0.7208(3) 0.3508(4) 0.0690(14) Uani 1 1 d . U . . .
H56A H 0.095556 0.740116 0.375962 0.083 Uiso 1 1 calc R U . . .
H56B H 0.086115 0.724229 0.299020 0.083 Uiso 1 1 calc R U . . .
C57 C 0.0778(6) 0.6879(3) 0.3729(4) 0.0674(14) Uani 1 1 d . U . . .
C58 C 0.1138(6) 0.6569(3) 0.3336(4) 0.0678(15) Uani 1 1 d . U . . .
H58A H 0.087852 0.635065 0.348357 0.081 Uiso 1 1 calc R U . . .
H58B H 0.084079 0.659325 0.281472 0.081 Uiso 1 1 calc R U . . .
C59 C 0.2365(6) 0.6564(3) 0.3535(4) 0.0717(15) Uani 1 1 d . U . . .
C60 C 0.2719(6) 0.6912(3) 0.3310(4) 0.0738(15) Uani 1 1 d . U . . .
H60A H 0.349592 0.691239 0.341759 0.089 Uiso 1 1 calc R U . . .
H60B H 0.242319 0.693806 0.278816 0.089 Uiso 1 1 calc R U . . .
C61 C 0.1220(6) 0.6833(3) 0.4535(4) 0.0702(15) Uani 1 1 d . U . . .
H61A H 0.096117 0.661533 0.468379 0.084 Uiso 1 1 calc R U . . .
H61B H 0.098244 0.702345 0.478602 0.084 Uiso 1 1 calc R U . . .
C62 C 0.2459(7) 0.6828(3) 0.4736(4) 0.0721(15) Uani 1 1 d . U . . .
C63 C 0.2841(7) 0.7154(3) 0.4486(4) 0.0752(15) Uani 1 1 d . U . . .
H63A H 0.361888 0.714807 0.460736 0.090 Uiso 1 1 calc R U . . .
H63B H 0.264001 0.734967 0.474122 0.090 Uiso 1 1 calc R U . . .
C64 C 0.2812(7) 0.6534(3) 0.4349(4) 0.0730(15) Uani 1 1 d . U . . .
H64A H 0.257694 0.631470 0.450791 0.088 Uiso 1 1 calc R U . . .
H64B H 0.359022 0.653077 0.447569 0.088 Uiso 1 1 calc R U . . .
C65 C 0.2962(5) 0.67832(19) 0.5553(2) 0.0837(18) Uani 1 1 d G U . . .
C66 C 0.2974(5) 0.70643(15) 0.5992(3) 0.088(2) Uani 1 1 d G U . . .
H66 H 0.272631 0.728029 0.578862 0.105 Uiso 1 1 calc R U . . .
C67 C 0.3348(6) 0.70293(17) 0.6727(3) 0.092(2) Uani 1 1 d G U . . .
H67 H 0.335577 0.722137 0.702618 0.110 Uiso 1 1 calc R U . . .
C68 C 0.3710(6) 0.6713(2) 0.7024(2) 0.092(2) Uani 1 1 d G U . . .
C69 C 0.3698(6) 0.64322(16) 0.6585(3) 0.111(2) Uani 1 1 d G U . . .
H69 H 0.394530 0.621616 0.678819 0.133 Uiso 1 1 calc R U . . .
C70 C 0.3324(6) 0.64672(16) 0.5850(3) 0.101(2) Uani 1 1 d G U . . .
H70 H 0.331583 0.627507 0.555063 0.121 Uiso 1 1 calc R U . . .
C71 C 0.2819(8) 0.7542(3) 0.3463(5) 0.0802(17) Uani 1 1 d . U . . .
C72 C 0.3877(8) 0.7590(3) 0.3522(5) 0.087(2) Uani 1 1 d . U . . .
H72 H 0.433583 0.739853 0.364672 0.105 Uiso 1 1 calc R U . . .
C73 C 0.4295(8) 0.7898(3) 0.3409(5) 0.088(2) Uani 1 1 d . U . . .
H73 H 0.503386 0.791907 0.348999 0.106 Uiso 1 1 calc R U . . .
C74 C 0.3662(8) 0.8175(3) 0.3181(5) 0.087(2) Uani 1 1 d . U . . .
C75 C 0.2566(8) 0.8146(3) 0.3109(5) 0.087(2) Uani 1 1 d . U . . .
H75 H 0.210735 0.833646 0.296927 0.104 Uiso 1 1 calc R U . . .
C76 C 0.2190(8) 0.7829(3) 0.3251(5) 0.0816(18) Uani 1 1 d . U . . .
H76 H 0.145780 0.780754 0.319843 0.098 Uiso 1 1 calc R U . . .
C77 C -0.0452(6) 0.6872(3) 0.3548(4) 0.0671(15) Uani 1 1 d . U . . .
C78 C -0.1068(7) 0.7158(3) 0.3305(5) 0.0705(17) Uani 1 1 d . U . . .
H78 H -0.073678 0.736559 0.323687 0.085 Uiso 1 1 calc R U . . .
C79 C -0.2127(7) 0.7149(3) 0.3161(5) 0.0730(19) Uani 1 1 d . U . . .
H79 H -0.251896 0.735209 0.300627 0.088 Uiso 1 1 calc R U . . .
C80 C -0.2648(7) 0.6855(3) 0.3232(5) 0.0734(18) Uani 1 1 d . U . . .
C81 C -0.2041(7) 0.6564(3) 0.3446(6) 0.085(2) Uani 1 1 d . U . . .
H81 H -0.237994 0.635266 0.347928 0.102 Uiso 1 1 calc R U . . .
C82 C -0.0944(7) 0.6573(3) 0.3615(5) 0.0800(18) Uani 1 1 d . U . . .
H82 H -0.054290 0.637213 0.377637 0.096 Uiso 1 1 calc R U . . .
C83 C 0.2705(5) 0.62514(17) 0.3181(3) 0.0826(18) Uani 1 1 d G U . . .
C84 C 0.2394(4) 0.5926(2) 0.3331(3) 0.091(2) Uani 1 1 d G U . . .
H84 H 0.194263 0.590077 0.362798 0.109 Uiso 1 1 calc R U . . .
C85 C 0.2743(5) 0.56390(16) 0.3045(4) 0.098(2) Uani 1 1 d G U . . .
H85 H 0.253093 0.541686 0.314693 0.118 Uiso 1 1 calc R U . . .
C86 C 0.3404(5) 0.56765(18) 0.2610(4) 0.098(2) Uani 1 1 d G U . . .
C87 C 0.3715(5) 0.6001(2) 0.2460(3) 0.099(2) Uani 1 1 d G U . . .
H87 H 0.416578 0.602712 0.216269 0.119 Uiso 1 1 calc R U . . .
C88 C 0.3365(5) 0.62889(17) 0.2746(3) 0.090(2) Uani 1 1 d G U . . .
H88 H 0.357749 0.651104 0.264374 0.108 Uiso 1 1 calc R U . . .
N1 N 0.3527(7) 0.3852(3) 0.8943(6) 0.103(2) Uani 1 1 d D U . . .
N4 N 1.1120(7) 0.5331(3) 0.9432(6) 0.101(2) Uani 1 1 d D U . . .
C1 C 0.9284(7) 0.3129(2) 0.9287(4) 0.0638(15) Uani 1 1 d . U . . .
C2 C 1.0069(7) 0.3333(3) 0.9266(4) 0.0673(16) Uani 1 1 d . U . . .
C3 C 0.8239(6) 0.3292(2) 0.9341(4) 0.0628(15) Uani 1 1 d . U . . .
C4 C 0.8177(6) 0.3483(2) 0.9908(4) 0.0627(17) Uani 1 1 d . U . . .
H4 H 0.880515 0.353817 1.026678 0.075 Uiso 1 1 calc R U . . .
C5 C 0.7227(7) 0.3599(2) 0.9976(4) 0.0645(17) Uani 1 1 d . U . . .
H5 H 0.720242 0.372024 1.039130 0.077 Uiso 1 1 calc R U . . .
C6 C 0.6316(7) 0.3539(2) 0.9443(5) 0.0672(16) Uani 1 1 d . U . . .
C7 C 0.6352(7) 0.3325(2) 0.8873(5) 0.0678(17) Uani 1 1 d . U . . .
H7 H 0.572309 0.326681 0.851739 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7307(6) 0.3201(2) 0.8835(4) 0.0644(17) Uani 1 1 d . U . . .
H8 H 0.733083 0.305176 0.845715 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5285(8) 0.3665(3) 0.9498(5) 0.0765(17) Uani 1 1 d . U . . .
C10 C 0.5041(8) 0.3727(3) 1.0119(6) 0.085(2) Uani 1 1 d . U . . .
H10 H 0.556762 0.368257 1.055290 0.102 Uiso 1 1 calc R U . . .
C11 C 0.4099(9) 0.3847(3) 1.0159(7) 0.096(2) Uani 1 1 d . U . . .
H11 H 0.396365 0.388506 1.060414 0.115 Uiso 1 1 calc R U . . .
C12 C 0.3391(9) 0.3906(3) 0.9561(7) 0.096(2) Uani 1 1 d . U . . .
H12 H 0.273158 0.399556 0.957919 0.115 Uiso 1 1 calc R U . . .
C13 C 0.4483(8) 0.3724(3) 0.8878(6) 0.0866(19) Uani 1 1 d . U . . .
H13 H 0.457925 0.367943 0.842320 0.104 Uiso 1 1 calc R U . . .
C14 C 0.2774(9) 0.3910(4) 0.8225(7) 0.117(3) Uani 1 1 d D U . . .
H14A H 0.313357 0.403103 0.791440 0.141 Uiso 1 1 calc R U . . .
H14B H 0.251082 0.368824 0.800091 0.141 Uiso 1 1 calc R U . . .
C15 C 0.1901(12) 0.4116(4) 0.8309(9) 0.161(5) Uani 1 1 d D U . . .
H15A H 0.138044 0.414628 0.784479 0.241 Uiso 1 1 calc R U . . .
H15B H 0.216228 0.434115 0.850407 0.241 Uiso 1 1 calc R U . . .
H15C H 0.157070 0.400049 0.863521 0.241 Uiso 1 1 calc R U . . .
C16 C 0.9272(7) 0.2755(2) 0.9271(4) 0.0655(16) Uani 1 1 d . U . . .
C17 C 0.9052(7) 0.2575(2) 0.9823(5) 0.0700(18) Uani 1 1 d . U . . .
H17 H 0.892666 0.269653 1.021197 0.084 Uiso 1 1 calc R U . . .
C18 C 0.9013(8) 0.2227(3) 0.9816(5) 0.0809(19) Uani 1 1 d . U . . .
H18 H 0.889898 0.211181 1.021505 0.097 Uiso 1 1 calc R U . . .
C19 C 0.9130(8) 0.2039(3) 0.9262(5) 0.0813(18) Uani 1 1 d . U . . .
C20 C 0.9310(8) 0.2214(3) 0.8697(5) 0.0814(19) Uani 1 1 d . U . . .
H20 H 0.935196 0.209177 0.828707 0.098 Uiso 1 1 calc R U . . .
C21 C 0.9428(7) 0.2563(3) 0.8719(5) 0.0731(18) Uani 1 1 d . U . . .
H21 H 0.962143 0.267527 0.834408 0.088 Uiso 1 1 calc R U . . .
C22 C 0.9077(7) 0.16564(15) 0.9261(4) 0.107(2) Uani 1 1 d G U . . .
C26 C 0.9161(7) 0.14865(18) 0.9899(3) 0.113(2) Uani 1 1 d DG U . . .
H26 H 0.926869 0.161311 1.032798 0.135 Uiso 1 1 calc R U . . .
N2 N 0.9088(6) 0.11314(19) 0.9909(4) 0.133(2) Uani 1 1 d G U . . .
C25 C 0.8931(7) 0.09462(15) 0.9281(4) 0.136(3) Uani 1 1 d DG U . . .
H25 H 0.888101 0.070349 0.928763 0.163 Uiso 1 1 calc R U . . .
C24 C 0.8847(8) 0.1116(2) 0.8643(4) 0.136(3) Uani 1 1 d G U . . .
H24 H 0.873914 0.098948 0.821395 0.164 Uiso 1 1 calc R U . . .
C23 C 0.8920(7) 0.1471(2) 0.8633(3) 0.123(2) Uani 1 1 d G U . . .
H23 H 0.886203 0.158729 0.819727 0.147 Uiso 1 1 calc R U . . .
C27 C 0.9093(12) 0.0954(3) 1.0596(8) 0.143(3) Uani 1 1 d D U . . .
H27A H 0.920535 0.111787 1.099598 0.172 Uiso 1 1 calc R U . . .
H27B H 0.843060 0.082575 1.054920 0.172 Uiso 1 1 calc R U . . .
C28 C 0.9936(14) 0.0736(5) 1.0682(9) 0.179(5) Uani 1 1 d D U . . .
H28A H 1.024042 0.076556 1.028365 0.268 Uiso 1 1 calc R U . . .
H28B H 0.969989 0.049879 1.069267 0.268 Uiso 1 1 calc R U . . .
H28C H 1.046861 0.078916 1.112990 0.268 Uiso 1 1 calc R U . . .
C29 C 1.1148(7) 0.3180(3) 0.9311(4) 0.0678(16) Uani 1 1 d . U . . .
C30 C 1.1502(7) 0.3131(3) 0.8704(5) 0.0716(18) Uani 1 1 d . U . . .
H30 H 1.103375 0.317443 0.824569 0.086 Uiso 1 1 calc R U . . .
C31 C 1.2519(7) 0.3021(3) 0.8759(5) 0.0724(17) Uani 1 1 d . U . . .
H31 H 1.275037 0.299698 0.834400 0.087 Uiso 1 1 calc R U . . .
C32 C 1.3200(7) 0.2946(3) 0.9428(5) 0.0695(16) Uani 1 1 d . U . . .
C33 C 1.2870(7) 0.3005(2) 1.0033(4) 0.0659(16) Uani 1 1 d . U . . .
H33 H 1.334181 0.297253 1.049385 0.079 Uiso 1 1 calc R U . . .
C34 C 1.1842(6) 0.3112(2) 0.9956(4) 0.0642(16) Uani 1 1 d . U . . .
H34 H 1.161410 0.313952 1.037132 0.077 Uiso 1 1 calc R U . . .
C35 C 1.4264(4) 0.28068(17) 0.9523(3) 0.0767(17) Uani 1 1 d G U . . .
C36 C 1.5086(5) 0.28518(16) 1.0140(3) 0.0758(18) Uani 1 1 d G U . . .
H36 H 1.498530 0.298763 1.051852 0.091 Uiso 1 1 calc R U . . .
C37 C 1.6055(4) 0.26981(18) 1.0204(3) 0.091(2) Uani 1 1 d G U . . .
H37 H 1.661715 0.272888 1.062616 0.109 Uiso 1 1 calc R U . . .
C38 C 1.6203(4) 0.24994(18) 0.9651(4) 0.099(2) Uani 1 1 d DG U . . .
H38 H 1.686541 0.239433 0.969479 0.118 Uiso 1 1 calc R U . . .
N3 N 1.5381(5) 0.24543(17) 0.9034(3) 0.106(2) Uani 1 1 d DG U . . .
C39 C 1.4412(4) 0.26080(18) 0.8970(3) 0.0917(19) Uani 1 1 d DG U . . .
H39 H 1.384997 0.257727 0.854812 0.110 Uiso 1 1 calc R U . . .
C40 C 1.5481(10) 0.2203(4) 0.8477(7) 0.128(3) Uani 1 1 d D U . . .
H40A H 1.619678 0.210257 0.861917 0.153 Uiso 1 1 calc R U . . .
H40B H 1.539113 0.232516 0.802027 0.153 Uiso 1 1 calc R U . . .
C41 C 1.4608(14) 0.1892(4) 0.8357(10) 0.179(6) Uani 1 1 d D U . . .
H41A H 1.393339 0.197215 0.804497 0.269 Uiso 1 1 calc R U . . .
H41B H 1.451656 0.182412 0.881824 0.269 Uiso 1 1 calc R U . . .
H41C H 1.485352 0.169516 0.813798 0.269 Uiso 1 1 calc R U . . .
C42 C 1.0036(7) 0.3720(3) 0.9215(5) 0.0721(16) Uani 1 1 d . U . . .
C43 C 0.9410(7) 0.3880(3) 0.8631(5) 0.0774(19) Uani 1 1 d . U . . .
H43 H 0.894981 0.374927 0.826334 0.093 Uiso 1 1 calc R U . . .
C44 C 0.9441(8) 0.4232(3) 0.8572(6) 0.081(2) Uani 1 1 d . U . . .
H44 H 0.900072 0.434149 0.816226 0.098 Uiso 1 1 calc R U . . .
C45 C 1.0136(8) 0.4436(3) 0.9128(6) 0.0797(18) Uani 1 1 d . U . . .
C46 C 1.0729(7) 0.4255(3) 0.9722(5) 0.0774(18) Uani 1 1 d . U . . .
H46 H 1.117090 0.437922 1.010922 0.093 Uiso 1 1 calc R U . . .
C47 C 1.0700(7) 0.3911(3) 0.9767(5) 0.0730(18) Uani 1 1 d . U . . .
H47 H 1.113171 0.379770 1.017533 0.088 Uiso 1 1 calc R U . . .
C48 C 1.0160(8) 0.4808(3) 0.9061(6) 0.0858(19) Uani 1 1 d . U . . .
C49 C 0.9377(9) 0.5009(3) 0.8593(6) 0.090(2) Uani 1 1 d . U . . .
H49 H 0.876611 0.489794 0.830468 0.108 Uiso 1 1 calc R U . . .
C50 C 0.9456(9) 0.5352(3) 0.8538(7) 0.096(2) Uani 1 1 d . U . . .
H50 H 0.893074 0.548194 0.820893 0.116 Uiso 1 1 calc R U . . .
C51 C 1.0350(9) 0.5505(3) 0.8988(7) 0.099(2) Uani 1 1 d . U . . .
H51 H 1.040899 0.574768 0.897633 0.119 Uiso 1 1 calc R U . . .
C52 C 1.1049(9) 0.4987(3) 0.9480(6) 0.094(2) Uani 1 1 d . U . . .
H52 H 1.160389 0.486365 0.979918 0.112 Uiso 1 1 calc R U . . .
C53 C 1.1968(9) 0.5513(3) 0.9976(7) 0.114(3) Uani 1 1 d D U . . .
H53A H 1.201009 0.542182 1.045511 0.137 Uiso 1 1 calc R U . . .
H53B H 1.180007 0.576030 0.997149 0.137 Uiso 1 1 calc R U . . .
C54 C 1.3016(10) 0.5465(4) 0.9821(9) 0.151(5) Uani 1 1 d D U . . .
H54A H 1.292722 0.550076 0.931156 0.227 Uiso 1 1 calc R U . . .
H54B H 1.327303 0.523167 0.995219 0.227 Uiso 1 1 calc R U . . .
H54C H 1.352484 0.563043 1.009741 0.227 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.608(12) . ?
S1 O2 1.399(8) . ?
S1 O3 1.424(9) . ?
S1 C68 1.762(5) . ?
S2 O4 1.487(11) . ?
S2 O5 1.433(11) . ?
S2 O6 1.385(9) . ?
S2 C74 1.751(12) . ?
S3 O7 1.395(9) . ?
S3 O8 1.572(9) . ?
S3 O9 1.430(7) . ?
S3 C80 1.784(9) . ?
S4 O10 1.445(13) . ?
S4 O11 1.436(12) . ?
S4 O12 1.563(15) . ?
S4 C86 1.766(7) . ?
C55 C56 1.540(11) . ?
C55 C60 1.497(13) . ?
C55 C63 1.551(11) . ?
C55 C71 1.516(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.500(13) . ?
C57 C58 1.579(12) . ?
C57 C61 1.531(11) . ?
C57 C77 1.566(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.560(10) . ?
C59 C60 1.539(14) . ?
C59 C64 1.539(11) . ?
C59 C83 1.534(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.575(11) . ?
C62 C63 1.500(13) . ?
C62 C64 1.520(13) . ?
C62 C65 1.560(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.385(12) . ?
C71 C76 1.387(15) . ?
C72 H72 0.9500 . ?
C72 C73 1.367(14) . ?
C73 H73 0.9500 . ?
C73 C74 1.363(15) . ?
C74 C75 1.422(13) . ?
C75 H75 0.9500 . ?
C75 C76 1.390(14) . ?
C76 H76 0.9500 . ?
C77 C78 1.383(13) . ?
C77 C82 1.360(13) . ?
C78 H78 0.9500 . ?
C78 C79 1.350(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.366(13) . ?
C80 C81 1.387(14) . ?
C81 H81 0.9500 . ?
C81 C82 1.396(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C88 H88 0.9500 . ?
N1 C12 1.288(14) . ?
N1 C13 1.400(13) . ?
N1 C14 1.494(12) . ?
N4 C51 1.324(14) . ?
N4 C52 1.353(14) . ?
N4 C53 1.491(12) . ?
C1 C2 1.318(12) . ?
C1 C3 1.553(12) . ?
C1 C16 1.461(12) . ?
C2 C29 1.529(12) . ?
C2 C42 1.514(13) . ?
C3 C4 1.358(12) . ?
C3 C8 1.393(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(11) . ?
C6 C7 1.405(12) . ?
C6 C9 1.483(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(13) . ?
C9 C13 1.389(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.355(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.298(15) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.456(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.388(12) . ?
C16 C21 1.378(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.357(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.355(13) . ?
C19 C20 1.377(13) . ?
C19 C22 1.495(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(13) . ?
C21 H21 0.9500 . ?
C22 C26 1.3900 . ?
C22 C23 1.3900 . ?
C26 H26 0.9500 . ?
C26 N2 1.3900 . ?
N2 C25 1.3900 . ?
N2 C27 1.513(15) . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.374(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.408(12) . ?
C29 C34 1.361(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(12) . ?
C32 C33 1.391(11) . ?
C32 C35 1.473(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 C39 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 N3 1.3900 . ?
N3 C39 1.3900 . ?
N3 C40 1.501(11) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.646(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.359(13) . ?
C42 C47 1.400(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.448(13) . ?
C45 C46 1.398(14) . ?
C45 C48 1.460(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.345(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.412(15) . ?
C48 C52 1.415(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.349(15) . ?
C50 H50 0.9500 . ?
C50 C51 1.396(15) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.514(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
O1 S1 C68 103.1(5) . . ?
O2 S1 O1 102.8(8) . . ?
O2 S1 O3 127.0(8) . . ?
O2 S1 C68 108.9(4) . . ?
O3 S1 O1 103.3(8) . . ?
O3 S1 C68 108.9(5) . . ?
O4 S2 C74 106.2(6) . . ?
O5 S2 O4 105.1(8) . . ?
O5 S2 C74 103.9(6) . . ?
O6 S2 O4 108.2(8) . . ?
O6 S2 O5 127.0(9) . . ?
O6 S2 C74 104.9(6) . . ?
O7 S3 O8 106.2(6) . . ?
O7 S3 O9 127.5(6) . . ?
O7 S3 C80 106.8(5) . . ?
O8 S3 C80 106.6(5) . . ?
O9 S3 O8 102.3(6) . . ?
O9 S3 C80 105.8(4) . . ?
O10 S4 O12 93.0(10) . . ?
O10 S4 C86 106.9(7) . . ?
O11 S4 O10 113.5(12) . . ?
O11 S4 O12 129.1(10) . . ?
O11 S4 C86 107.7(6) . . ?
O12 S4 C86 104.4(8) . . ?
C56 C55 C63 107.0(7) . . ?
C60 C55 C56 108.8(7) . . ?
C60 C55 C63 107.1(8) . . ?
C60 C55 C71 110.7(7) . . ?
C71 C55 C56 113.5(9) . . ?
C71 C55 C63 109.4(7) . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 C55 112.2(8) . . ?
C57 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C56 C57 C58 109.7(7) . . ?
C56 C57 C61 109.6(7) . . ?
C56 C57 C77 112.3(8) . . ?
C61 C57 C58 109.3(8) . . ?
C61 C57 C77 107.6(6) . . ?
C77 C57 C58 108.3(7) . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 C57 108.8(7) . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
C60 C59 C58 107.4(8) . . ?
C64 C59 C58 109.2(7) . . ?
C64 C59 C60 107.8(7) . . ?
C83 C59 C58 108.2(7) . . ?
C83 C59 C60 114.8(7) . . ?
C83 C59 C64 109.3(8) . . ?
C55 C60 C59 113.4(7) . . ?
C55 C60 H60A 108.9 . . ?
C55 C60 H60B 108.9 . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C57 C61 H61A 109.9 . . ?
C57 C61 H61B 109.9 . . ?
C57 C61 C62 109.0(6) . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
C63 C62 C61 109.4(8) . . ?
C63 C62 C64 107.4(7) . . ?
C63 C62 C65 110.2(7) . . ?
C64 C62 C61 109.2(7) . . ?
C64 C62 C65 108.9(8) . . ?
C65 C62 C61 111.7(6) . . ?
C55 C63 H63A 109.0 . . ?
C55 C63 H63B 109.0 . . ?
C62 C63 C55 112.8(7) . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C59 C64 H64A 109.2 . . ?
C59 C64 H64B 109.2 . . ?
C62 C64 C59 112.0(8) . . ?
C62 C64 H64A 109.2 . . ?
C62 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C62 118.1(6) . . ?
C66 C65 C70 120.0 . . ?
C70 C65 C62 121.7(6) . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 S1 120.1(4) . . ?
C67 C68 C69 120.0 . . ?
C69 C68 S1 119.8(4) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C55 122.8(11) . . ?
C72 C71 C76 115.0(10) . . ?
C76 C71 C55 121.9(9) . . ?
C71 C72 H72 118.3 . . ?
C73 C72 C71 123.4(12) . . ?
C73 C72 H72 118.3 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.7(10) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 S2 121.5(8) . . ?
C73 C74 C75 119.1(11) . . ?
C75 C74 S2 119.3(10) . . ?
C74 C75 H75 121.2 . . ?
C76 C75 C74 117.6(12) . . ?
C76 C75 H75 121.2 . . ?
C71 C76 C75 124.1(10) . . ?
C71 C76 H76 118.0 . . ?
C75 C76 H76 118.0 . . ?
C78 C77 C57 122.6(9) . . ?
C82 C77 C57 119.2(9) . . ?
C82 C77 C78 118.2(8) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 C77 121.8(10) . . ?
C79 C78 H78 119.1 . . ?
C78 C79 H79 119.2 . . ?
C78 C79 C80 121.7(10) . . ?
C80 C79 H79 119.2 . . ?
C79 C80 S3 125.0(8) . . ?
C79 C80 C81 116.9(9) . . ?
C81 C80 S3 117.9(8) . . ?
C80 C81 H81 119.1 . . ?
C80 C81 C82 121.8(10) . . ?
C82 C81 H81 119.1 . . ?
C77 C82 C81 119.5(10) . . ?
C77 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C84 C83 C59 119.3(6) . . ?
C84 C83 C88 120.0 . . ?
C88 C83 C59 120.6(6) . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 S4 120.7(6) . . ?
C87 C86 S4 119.3(6) . . ?
C87 C86 C85 120.0 . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88 120.0 . . ?
C12 N1 C13 120.9(11) . . ?
C12 N1 C14 128.7(11) . . ?
C13 N1 C14 110.3(10) . . ?
C51 N4 C52 120.0(11) . . ?
C51 N4 C53 120.6(11) . . ?
C52 N4 C53 118.4(11) . . ?
C2 C1 C3 118.8(9) . . ?
C2 C1 C16 127.4(9) . . ?
C16 C1 C3 113.9(7) . . ?
C1 C2 C29 119.5(9) . . ?
C1 C2 C42 126.6(9) . . ?
C42 C2 C29 113.9(8) . . ?
C4 C3 C1 122.8(7) . . ?
C4 C3 C8 118.3(8) . . ?
C8 C3 C1 118.4(8) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(8) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(8) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 119.0(8) . . ?
C5 C6 C9 121.2(9) . . ?
C7 C6 C9 119.5(8) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(8) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.1(8) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C6 125.2(10) . . ?
C10 C9 C13 115.8(10) . . ?
C13 C9 C6 119.0(9) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 C9 124.5(11) . . ?
C11 C10 H10 117.8 . . ?
C10 C11 H11 121.6 . . ?
C12 C11 C10 116.9(12) . . ?
C12 C11 H11 121.6 . . ?
N1 C12 C11 124.0(12) . . ?
N1 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N1 C13 H13 121.1 . . ?
C9 C13 N1 117.9(10) . . ?
C9 C13 H13 121.1 . . ?
N1 C14 H14A 110.0 . . ?
N1 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 N1 108.5(12) . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C1 119.6(8) . . ?
C21 C16 C1 123.9(8) . . ?
C21 C16 C17 116.5(9) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(9) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.6(10) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 117.2(10) . . ?
C18 C19 C22 121.8(9) . . ?
C20 C19 C22 120.9(9) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(10) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.6(9) . . ?
C20 C21 H21 119.2 . . ?
C26 C22 C19 118.9(6) . . ?
C26 C22 C23 120.0 . . ?
C23 C22 C19 121.1(6) . . ?
C22 C26 H26 120.0 . . ?
C22 C26 N2 120.0 . . ?
N2 C26 H26 120.0 . . ?
C26 N2 C25 120.0 . . ?
C26 N2 C27 119.2(6) . . ?
C25 N2 C27 120.7(6) . . ?
N2 C25 H25 120.0 . . ?
C24 C25 N2 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
N2 C27 H27A 111.6 . . ?
N2 C27 H27B 111.6 . . ?
H27A C27 H27B 109.4 . . ?
C28 C27 N2 101.0(13) . . ?
C28 C27 H27A 111.6 . . ?
C28 C27 H27B 111.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C2 122.2(8) . . ?
C34 C29 C2 120.3(8) . . ?
C34 C29 C30 117.3(8) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(8) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(8) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C35 122.5(7) . . ?
C33 C32 C31 119.3(8) . . ?
C33 C32 C35 118.2(8) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.3(8) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 122.9(8) . . ?
C29 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C36 C35 C32 123.3(5) . . ?
C36 C35 C39 120.0 . . ?
C39 C35 C32 116.6(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
N3 C38 C37 120.0 . . ?
N3 C38 H38 120.0 . . ?
C38 N3 C39 120.0 . . ?
C38 N3 C40 120.4(6) . . ?
C39 N3 C40 119.0(6) . . ?
C35 C39 H39 120.0 . . ?
N3 C39 C35 120.0 . . ?
N3 C39 H39 120.0 . . ?
N3 C40 H40A 109.1 . . ?
N3 C40 H40B 109.1 . . ?
N3 C40 C41 112.5(10) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C2 120.9(8) . . ?
C43 C42 C47 120.4(10) . . ?
C47 C42 C2 118.7(9) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.1(9) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(10) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C48 120.3(10) . . ?
C46 C45 C44 115.9(10) . . ?
C46 C45 C48 123.8(10) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 C45 122.6(10) . . ?
C47 C46 H46 118.7 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.2(10) . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C45 125.5(10) . . ?
C49 C48 C52 116.1(11) . . ?
C52 C48 C45 118.4(11) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 C48 123.0(11) . . ?
C50 C49 H49 118.5 . . ?
C49 C50 H50 121.8 . . ?
C49 C50 C51 116.5(12) . . ?
C51 C50 H50 121.8 . . ?
N4 C51 C50 123.5(12) . . ?
N4 C51 H51 118.2 . . ?
C50 C51 H51 118.2 . . ?
N4 C52 C48 120.9(11) . . ?
N4 C52 H52 119.6 . . ?
C48 C52 H52 119.6 . . ?
N4 C53 H53A 109.6 . . ?
N4 C53 H53B 109.6 . . ?
N4 C53 C54 110.2(11) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C68 C69 C70 -176.5(6) . . . . ?
S2 C74 C75 C76 -178.5(7) . . . . ?
S3 C80 C81 C82 177.6(8) . . . . ?
S4 C86 C87 C88 -177.8(5) . . . . ?
O1 S1 C68 C67 -135.7(7) . . . . ?
O1 S1 C68 C69 40.8(7) . . . . ?
O2 S1 C68 C67 -27.0(9) . . . . ?
O2 S1 C68 C69 149.5(7) . . . . ?
O3 S1 C68 C67 115.1(8) . . . . ?
O3 S1 C68 C69 -68.4(8) . . . . ?
O4 S2 C74 C73 -4.8(11) . . . . ?
O4 S2 C74 C75 171.2(9) . . . . ?
O5 S2 C74 C73 -115.3(11) . . . . ?
O5 S2 C74 C75 60.7(10) . . . . ?
O6 S2 C74 C73 109.6(11) . . . . ?
O6 S2 C74 C75 -74.4(10) . . . . ?
O7 S3 C80 C79 29.6(10) . . . . ?
O7 S3 C80 C81 -144.4(9) . . . . ?
O8 S3 C80 C79 142.9(9) . . . . ?
O8 S3 C80 C81 -31.1(10) . . . . ?
O9 S3 C80 C79 -108.7(9) . . . . ?
O9 S3 C80 C81 77.3(9) . . . . ?
O10 S4 C86 C85 -82.9(10) . . . . ?
O10 S4 C86 C87 94.9(10) . . . . ?
O11 S4 C86 C85 39.4(11) . . . . ?
O11 S4 C86 C87 -142.8(9) . . . . ?
O12 S4 C86 C85 179.3(8) . . . . ?
O12 S4 C86 C87 -2.9(9) . . . . ?
C55 C56 C57 C58 -58.3(9) . . . . ?
C55 C56 C57 C61 61.7(9) . . . . ?
C55 C56 C57 C77 -178.8(7) . . . . ?
C55 C71 C72 C73 -172.7(9) . . . . ?
C55 C71 C76 C75 174.6(8) . . . . ?
C56 C55 C60 C59 -58.2(10) . . . . ?
C56 C55 C63 C62 57.2(11) . . . . ?
C56 C55 C71 C72 -175.7(8) . . . . ?
C56 C55 C71 C76 9.5(12) . . . . ?
C56 C57 C58 C59 59.2(9) . . . . ?
C56 C57 C61 C62 -59.2(10) . . . . ?
C56 C57 C77 C78 -8.4(11) . . . . ?
C56 C57 C77 C82 170.1(8) . . . . ?
C57 C58 C59 C60 -58.3(9) . . . . ?
C57 C58 C59 C64 58.3(10) . . . . ?
C57 C58 C59 C83 177.2(7) . . . . ?
C57 C61 C62 C63 57.6(10) . . . . ?
C57 C61 C62 C64 -59.7(10) . . . . ?
C57 C61 C62 C65 179.8(8) . . . . ?
C57 C77 C78 C79 -179.0(8) . . . . ?
C57 C77 C82 C81 -179.2(9) . . . . ?
C58 C57 C61 C62 61.0(10) . . . . ?
C58 C57 C77 C78 -129.7(9) . . . . ?
C58 C57 C77 C82 48.8(11) . . . . ?
C58 C59 C60 C55 60.3(9) . . . . ?
C58 C59 C64 C62 -59.0(10) . . . . ?
C58 C59 C83 C84 -57.8(8) . . . . ?
C58 C59 C83 C88 125.7(6) . . . . ?
C59 C83 C84 C85 -176.5(6) . . . . ?
C59 C83 C88 C87 176.4(6) . . . . ?
C60 C55 C56 C57 57.0(9) . . . . ?
C60 C55 C63 C62 -59.3(10) . . . . ?
C60 C55 C71 C72 -52.9(11) . . . . ?
C60 C55 C71 C76 132.2(9) . . . . ?
C60 C59 C64 C62 57.4(9) . . . . ?
C60 C59 C83 C84 -177.8(5) . . . . ?
C60 C59 C83 C88 5.7(9) . . . . ?
C61 C57 C58 C59 -60.9(9) . . . . ?
C61 C57 C77 C78 112.2(10) . . . . ?
C61 C57 C77 C82 -69.3(11) . . . . ?
C61 C62 C63 C55 -58.0(10) . . . . ?
C61 C62 C64 C59 59.0(10) . . . . ?
C61 C62 C65 C66 -75.9(8) . . . . ?
C61 C62 C65 C70 99.6(8) . . . . ?
C62 C65 C66 C67 175.6(6) . . . . ?
C62 C65 C70 C69 -175.4(7) . . . . ?
C63 C55 C56 C57 -58.4(10) . . . . ?
C63 C55 C60 C59 57.1(9) . . . . ?
C63 C55 C71 C72 64.9(12) . . . . ?
C63 C55 C71 C76 -110.0(10) . . . . ?
C63 C62 C64 C59 -59.6(9) . . . . ?
C63 C62 C65 C66 45.9(9) . . . . ?
C63 C62 C65 C70 -138.6(7) . . . . ?
C64 C59 C60 C55 -57.2(9) . . . . ?
C64 C59 C83 C84 60.9(7) . . . . ?
C64 C59 C83 C88 -115.5(7) . . . . ?
C64 C62 C63 C55 60.5(10) . . . . ?
C64 C62 C65 C66 163.4(6) . . . . ?
C64 C62 C65 C70 -21.1(9) . . . . ?
C65 C62 C63 C55 178.9(7) . . . . ?
C65 C62 C64 C59 -178.8(7) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C66 C67 C68 S1 176.5(6) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C71 C55 C56 C57 -179.3(7) . . . . ?
C71 C55 C60 C59 176.3(7) . . . . ?
C71 C55 C63 C62 -179.4(8) . . . . ?
C71 C72 C73 C74 -4.5(15) . . . . ?
C72 C71 C76 C75 -0.6(14) . . . . ?
C72 C73 C74 S2 -179.7(7) . . . . ?
C72 C73 C74 C75 4.3(15) . . . . ?
C73 C74 C75 C76 -2.4(14) . . . . ?
C74 C75 C76 C71 0.6(14) . . . . ?
C76 C71 C72 C73 2.5(14) . . . . ?
C77 C57 C58 C59 -177.9(7) . . . . ?
C77 C57 C61 C62 178.4(8) . . . . ?
C77 C78 C79 C80 -1.6(14) . . . . ?
C78 C77 C82 C81 -0.7(14) . . . . ?
C78 C79 C80 S3 -175.3(7) . . . . ?
C78 C79 C80 C81 -1.2(14) . . . . ?
C79 C80 C81 C82 3.0(15) . . . . ?
C80 C81 C82 C77 -2.1(16) . . . . ?
C82 C77 C78 C79 2.5(14) . . . . ?
C83 C59 C60 C55 -179.3(7) . . . . ?
C83 C59 C64 C62 -177.2(7) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C83 C88 C87 0.0 . . . . ?
C84 C85 C86 S4 177.8(5) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C83 0.0 . . . . ?
C88 C83 C84 C85 0.0 . . . . ?
C1 C2 C29 C30 100.5(11) . . . . ?
C1 C2 C29 C34 -85.3(11) . . . . ?
C1 C2 C42 C43 -64.0(14) . . . . ?
C1 C2 C42 C47 118.9(10) . . . . ?
C1 C3 C4 C5 -174.1(8) . . . . ?
C1 C3 C8 C7 177.2(8) . . . . ?
C1 C16 C17 C18 178.6(9) . . . . ?
C1 C16 C21 C20 -173.7(9) . . . . ?
C2 C1 C3 C4 -62.8(12) . . . . ?
C2 C1 C3 C8 125.7(9) . . . . ?
C2 C1 C16 C17 122.4(10) . . . . ?
C2 C1 C16 C21 -60.3(13) . . . . ?
C2 C29 C30 C31 173.9(9) . . . . ?
C2 C29 C34 C33 -173.4(9) . . . . ?
C2 C42 C43 C44 -175.7(9) . . . . ?
C2 C42 C47 C46 176.6(9) . . . . ?
C3 C1 C2 C29 172.0(7) . . . . ?
C3 C1 C2 C42 -6.7(13) . . . . ?
C3 C1 C16 C17 -56.9(11) . . . . ?
C3 C1 C16 C21 120.4(9) . . . . ?
C3 C4 C5 C6 -3.8(14) . . . . ?
C4 C3 C8 C7 5.3(14) . . . . ?
C4 C5 C6 C7 7.4(13) . . . . ?
C4 C5 C6 C9 -179.1(8) . . . . ?
C5 C6 C7 C8 -4.6(13) . . . . ?
C5 C6 C9 C10 -26.2(15) . . . . ?
C5 C6 C9 C13 154.5(10) . . . . ?
C6 C7 C8 C3 -1.7(14) . . . . ?
C6 C9 C10 C11 179.0(10) . . . . ?
C6 C9 C13 N1 -178.3(9) . . . . ?
C7 C6 C9 C10 147.3(10) . . . . ?
C7 C6 C9 C13 -32.0(14) . . . . ?
C8 C3 C4 C5 -2.6(14) . . . . ?
C9 C6 C7 C8 -178.3(8) . . . . ?
C9 C10 C11 C12 -0.2(18) . . . . ?
C10 C9 C13 N1 2.4(15) . . . . ?
C10 C11 C12 N1 1.4(19) . . . . ?
C12 N1 C13 C9 -1.4(17) . . . . ?
C12 N1 C14 C15 13(2) . . . . ?
C13 N1 C12 C11 -0.6(19) . . . . ?
C13 N1 C14 C15 -166.6(12) . . . . ?
C13 C9 C10 C11 -1.7(17) . . . . ?
C14 N1 C12 C11 179.9(12) . . . . ?
C14 N1 C13 C9 178.2(10) . . . . ?
C16 C1 C2 C29 -7.3(13) . . . . ?
C16 C1 C2 C42 174.0(8) . . . . ?
C16 C1 C3 C4 116.6(9) . . . . ?
C16 C1 C3 C8 -54.9(10) . . . . ?
C16 C17 C18 C19 -3.5(16) . . . . ?
C17 C16 C21 C20 3.7(14) . . . . ?
C17 C18 C19 C20 0.9(16) . . . . ?
C17 C18 C19 C22 -179.5(9) . . . . ?
C18 C19 C20 C21 3.9(16) . . . . ?
C18 C19 C22 C26 -15.6(13) . . . . ?
C18 C19 C22 C23 162.8(8) . . . . ?
C19 C20 C21 C16 -6.4(16) . . . . ?
C19 C22 C26 N2 178.4(9) . . . . ?
C19 C22 C23 C24 -178.4(9) . . . . ?
C20 C19 C22 C26 164.0(8) . . . . ?
C20 C19 C22 C23 -17.6(13) . . . . ?
C21 C16 C17 C18 1.1(14) . . . . ?
C22 C19 C20 C21 -175.6(9) . . . . ?
C22 C26 N2 C25 0.0 . . . . ?
C22 C26 N2 C27 -175.0(8) . . . . ?
C26 C22 C23 C24 0.0 . . . . ?
C26 N2 C25 C24 0.0 . . . . ?
C26 N2 C27 C28 -123.0(11) . . . . ?
N2 C25 C24 C23 0.0 . . . . ?
C25 N2 C27 C28 62.0(14) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C23 C22 C26 N2 0.0 . . . . ?
C27 N2 C25 C24 175.0(8) . . . . ?
C29 C2 C42 C43 117.2(10) . . . . ?
C29 C2 C42 C47 -59.9(11) . . . . ?
C29 C30 C31 C32 2.1(15) . . . . ?
C30 C29 C34 C33 1.1(14) . . . . ?
C30 C31 C32 C33 -4.3(15) . . . . ?
C30 C31 C32 C35 175.8(9) . . . . ?
C31 C32 C33 C34 4.9(14) . . . . ?
C31 C32 C35 C36 154.1(8) . . . . ?
C31 C32 C35 C39 -29.0(11) . . . . ?
C32 C33 C34 C29 -3.4(15) . . . . ?
C32 C35 C36 C37 176.8(7) . . . . ?
C32 C35 C39 N3 -177.0(7) . . . . ?
C33 C32 C35 C36 -25.8(11) . . . . ?
C33 C32 C35 C39 151.1(7) . . . . ?
C34 C29 C30 C31 -0.4(15) . . . . ?
C35 C32 C33 C34 -175.2(8) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C35 C39 N3 0.0 . . . . ?
C36 C37 C38 N3 0.0 . . . . ?
C37 C38 N3 C39 0.0 . . . . ?
C37 C38 N3 C40 -171.5(9) . . . . ?
C38 N3 C39 C35 0.0 . . . . ?
C38 N3 C40 C41 117.6(10) . . . . ?
C39 C35 C36 C37 0.0 . . . . ?
C39 N3 C40 C41 -54.1(13) . . . . ?
C40 N3 C39 C35 171.7(9) . . . . ?
C42 C2 C29 C30 -80.6(11) . . . . ?
C42 C2 C29 C34 93.6(10) . . . . ?
C42 C43 C44 C45 0.0(16) . . . . ?
C43 C42 C47 C46 -0.5(15) . . . . ?
C43 C44 C45 C46 -2.0(15) . . . . ?
C43 C44 C45 C48 -179.8(10) . . . . ?
C44 C45 C46 C47 3.0(15) . . . . ?
C44 C45 C48 C49 17.8(16) . . . . ?
C44 C45 C48 C52 -160.3(10) . . . . ?
C45 C46 C47 C42 -1.8(15) . . . . ?
C45 C48 C49 C50 -177.9(11) . . . . ?
C45 C48 C52 N4 179.1(10) . . . . ?
C46 C45 C48 C49 -159.8(11) . . . . ?
C46 C45 C48 C52 22.1(16) . . . . ?
C47 C42 C43 C44 1.3(15) . . . . ?
C48 C45 C46 C47 -179.3(10) . . . . ?
C48 C49 C50 C51 -2.0(18) . . . . ?
C49 C48 C52 N4 0.8(16) . . . . ?
C49 C50 C51 N4 3.0(18) . . . . ?
C51 N4 C52 C48 0.0(18) . . . . ?
C51 N4 C53 C54 -114.6(14) . . . . ?
C52 N4 C51 C50 -2.0(19) . . . . ?
C52 N4 C53 C54 76.8(15) . . . . ?
C52 C48 C49 C50 0.3(17) . . . . ?
C53 N4 C51 C50 -170.5(11) . . . . ?
C53 N4 C52 C48 168.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.940
_oxdiff_exptl_absorpt_empirical_full_min 0.677
# start Validation Reply Form
_vrf_PLAT082_8_sq                
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: It is due to the weak diffraction of the thin plate-like cystal.
;
_vrf_PLAT084_8_sq                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: It is due to the weak diffraction of the thin plate-like cystal.
;
_vrf_PLAT340_8_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0134 Ang.  
RESPONSE: It is due to the weak diffraction of the thin plate-like cystal.
;
# end Validation Reply Form
