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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2133231'
loop_
_audit_author_name
_audit_author_address
S-DTPA-DPI
;Anhui University
China
;
_audit_update_record             
;
2022-01-08 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 N4 O, 2(C7 H7 O3 S), C H4 O, H2 O'
_chemical_formula_sum            'C68 H62 N4 O7 S2'
_chemical_formula_weight         1111.33
_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                   9.0104(4)
_cell_length_b                   13.7067(5)
_cell_length_c                   24.3591(9)
_cell_angle_alpha                84.789(3)
_cell_angle_beta                 81.573(3)
_cell_angle_gamma                89.490(3)
_cell_volume                     2963.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13898
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.04
_cell_measurement_theta_min      4.97
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21130
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.684
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      '1715 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.827
_reflns_d_resolution_low         4.720
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              8
_reflns_limit_h_min              -6
_reflns_limit_k_max              9
_reflns_limit_k_min              -7
_reflns_limit_l_max              29
_reflns_limit_l_min              ?
_reflns_number_gt                7103
_reflns_number_total             7547
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         10056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+0.5621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1246
_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.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
  C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C44(H44), C45(H45),
 C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55),
  C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
 C66(H66), C67(H67), C68(H68), C10(H10), C11(H11), C13(H13), C14(H14), C3(H3),
 C4(H4), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.26437(19) 0.84055(11) 0.38188(7) 0.0250(4) Uani 1 1 d . . . . .
N1 N 0.3026(2) 0.96337(14) 0.47176(8) 0.0233(5) Uani 1 1 d . . . . .
N2 N 0.5280(2) 0.79987(16) 0.88873(9) 0.0295(5) Uani 1 1 d . . . . .
N3 N 0.5948(3) 0.45202(19) 0.82653(9) 0.0357(6) Uani 1 1 d . . . . .
N4 N 0.3262(2) 0.64580(14) 0.41390(8) 0.0231(5) Uani 1 1 d . . . . .
C15 C 0.4123(3) 0.83671(19) 0.92790(11) 0.0275(6) Uani 1 1 d . . . . .
C16 C 0.3649(3) 0.7813(2) 0.97779(11) 0.0327(6) Uani 1 1 d . . . . .
H16 H 0.405610 0.719675 0.984930 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2566(3) 0.8181(2) 1.01707(12) 0.0400(7) Uani 1 1 d . . . . .
H17 H 0.225682 0.781271 1.050732 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1948(4) 0.9089(3) 1.00639(14) 0.0477(9) Uani 1 1 d . . . . .
H18 H 0.123156 0.933662 1.032965 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2394(4) 0.9628(2) 0.95633(14) 0.0484(8) Uani 1 1 d . . . . .
H19 H 0.196312 1.023544 0.948857 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3480(4) 0.9270(2) 0.91697(13) 0.0386(7) Uani 1 1 d . . . . .
H20 H 0.377657 0.963741 0.883184 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6688(3) 0.77768(19) 0.90747(10) 0.0266(6) Uani 1 1 d . . . . .
C22 C 0.7227(3) 0.8372(2) 0.94400(11) 0.0325(6) Uani 1 1 d . . . . .
H22 H 0.667152 0.890833 0.955904 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8585(3) 0.8163(2) 0.96241(12) 0.0362(7) Uani 1 1 d . . . . .
H23 H 0.893357 0.855903 0.986884 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9431(3) 0.7372(2) 0.94482(11) 0.0327(6) Uani 1 1 d . . . . .
H24 H 1.035030 0.723994 0.956953 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8893(3) 0.6777(2) 0.90883(11) 0.0298(6) Uani 1 1 d . . . . .
H25 H 0.945373 0.624295 0.896819 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7522(3) 0.69751(18) 0.89075(10) 0.0269(6) Uani 1 1 d . . . . .
H26 H 0.716082 0.656628 0.867211 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5127(3) 0.80384(19) 0.83200(11) 0.0276(6) Uani 1 1 d . . . . .
C28 C 0.3693(3) 0.80279(19) 0.81630(11) 0.0285(6) Uani 1 1 d . . . . .
H28 H 0.285552 0.796431 0.843683 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3502(3) 0.81103(19) 0.76096(11) 0.0291(6) Uani 1 1 d . . . . .
H29 H 0.253622 0.813214 0.751700 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4726(3) 0.81616(19) 0.71862(11) 0.0284(6) Uani 1 1 d . . . . .
C31 C 0.6151(3) 0.8132(2) 0.73480(11) 0.0378(7) Uani 1 1 d . . . . .
H31 H 0.698974 0.814102 0.707491 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6354(3) 0.8091(2) 0.78995(11) 0.0368(7) Uani 1 1 d . . . . .
H32 H 0.731986 0.809844 0.799111 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4562(3) 0.83050(19) 0.65964(11) 0.0289(6) Uani 1 1 d . . . . .
H33 H 0.530760 0.805756 0.634098 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3412(3) 0.87685(18) 0.64002(11) 0.0269(6) Uani 1 1 d . . . . .
H34 H 0.262282 0.894951 0.666130 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3281(3) 0.90155(17) 0.58177(10) 0.0242(5) Uani 1 1 d . . . . .
C36 C 0.2177(3) 0.96840(17) 0.56767(10) 0.0241(5) Uani 1 1 d . . . . .
H36 H 0.150519 0.992770 0.595826 0.029 Uiso 1 1 calc R U . . .
C37 C 0.2074(3) 0.99807(17) 0.51357(10) 0.0244(5) Uani 1 1 d . . . . .
H37 H 0.133854 1.042784 0.505257 0.029 Uiso 1 1 calc R U . . .
C38 C 0.4104(3) 0.89850(17) 0.48333(11) 0.0246(5) Uani 1 1 d . . . . .
H38 H 0.475818 0.875260 0.454286 0.030 Uiso 1 1 calc R U . . .
C39 C 0.4242(3) 0.86678(17) 0.53708(10) 0.0243(5) Uani 1 1 d . . . . .
H39 H 0.498127 0.821578 0.544209 0.029 Uiso 1 1 calc R U . . .
C40 C 0.2884(3) 0.99651(18) 0.41344(10) 0.0282(6) Uani 1 1 d . . . . .
H40A H 0.386935 0.998187 0.391129 0.034 Uiso 1 1 calc R U . . .
H40B H 0.248505 1.062502 0.411693 0.034 Uiso 1 1 calc R U . . .
C41 C 0.1867(3) 0.92994(17) 0.38945(11) 0.0267(6) Uani 1 1 d . . . . .
H41A H 0.093681 0.918307 0.414757 0.032 Uiso 1 1 calc R U . . .
H41B H 0.163195 0.959645 0.354092 0.032 Uiso 1 1 calc R U . . .
C42 C 0.1699(3) 0.76624(18) 0.36863(11) 0.0294(6) Uani 1 1 d . . . . .
H42A H 0.130834 0.786526 0.334349 0.035 Uiso 1 1 calc R U . . .
H42B H 0.086047 0.753747 0.398242 0.035 Uiso 1 1 calc R U . . .
C43 C 0.2633(3) 0.67529(18) 0.36194(11) 0.0290(6) Uani 1 1 d . . . . .
H43A H 0.201678 0.622599 0.353404 0.035 Uiso 1 1 calc R U . . .
H43B H 0.344274 0.687667 0.331211 0.035 Uiso 1 1 calc R U . . .
C44 C 0.2408(3) 0.59335(18) 0.45617(11) 0.0278(6) Uani 1 1 d . . . . .
H44 H 0.147354 0.570513 0.451047 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4624(3) 0.67781(17) 0.42069(10) 0.0240(5) Uani 1 1 d . . . . .
H45 H 0.521874 0.712576 0.391020 0.029 Uiso 1 1 calc R U . . .
C46 C 0.2896(3) 0.57324(18) 0.50646(11) 0.0279(6) Uani 1 1 d . . . . .
H46 H 0.229677 0.536033 0.534989 0.033 Uiso 1 1 calc R U . . .
C47 C 0.5145(3) 0.66015(17) 0.47025(10) 0.0244(5) Uani 1 1 d . . . . .
H47 H 0.608893 0.683240 0.473967 0.029 Uiso 1 1 calc R U . . .
C48 C 0.4288(3) 0.60803(17) 0.51559(10) 0.0241(5) Uani 1 1 d . . . . .
C49 C 0.4871(3) 0.59269(18) 0.56846(11) 0.0269(6) Uani 1 1 d . . . . .
H49 H 0.578198 0.621780 0.571258 0.032 Uiso 1 1 calc R U . . .
C50 C 0.4171(3) 0.53942(19) 0.61286(11) 0.0304(6) Uani 1 1 d . . . . .
H50 H 0.325585 0.511868 0.609084 0.037 Uiso 1 1 calc R U . . .
C51 C 0.4684(3) 0.5194(2) 0.66709(11) 0.0309(6) Uani 1 1 d . . . . .
C52 C 0.3881(3) 0.4523(2) 0.70608(12) 0.0436(8) Uani 1 1 d . . . . .
H52 H 0.303814 0.422159 0.697217 0.052 Uiso 1 1 calc R U . . .
C53 C 0.5967(3) 0.5628(2) 0.68132(11) 0.0309(6) Uani 1 1 d . . . . .
H53 H 0.653313 0.606955 0.655498 0.037 Uiso 1 1 calc R U . . .
C54 C 0.4310(3) 0.4296(3) 0.75779(12) 0.0469(8) Uani 1 1 d . . . . .
H54 H 0.375832 0.384194 0.783277 0.056 Uiso 1 1 calc R U . . .
C55 C 0.6398(3) 0.5406(2) 0.73340(11) 0.0313(6) Uani 1 1 d . . . . .
H55 H 0.724418 0.570169 0.742397 0.038 Uiso 1 1 calc R U . . .
C56 C 0.5567(3) 0.4742(2) 0.77205(11) 0.0336(6) Uani 1 1 d . . . . .
C57 C 0.4812(3) 0.4639(2) 0.87220(10) 0.0280(6) Uani 1 1 d . . . . .
C58 C 0.3942(3) 0.5475(2) 0.87207(12) 0.0357(7) Uani 1 1 d . . . . .
H58 H 0.411705 0.595664 0.842380 0.043 Uiso 1 1 calc R U . . .
C59 C 0.2817(3) 0.5599(2) 0.91581(13) 0.0412(7) Uani 1 1 d . . . . .
H59 H 0.222372 0.615797 0.915094 0.049 Uiso 1 1 calc R U . . .
C60 C 0.2568(3) 0.4901(3) 0.96045(12) 0.0440(8) Uani 1 1 d . . . . .
H60 H 0.182296 0.499398 0.990220 0.053 Uiso 1 1 calc R U . . .
C61 C 0.3426(3) 0.4060(2) 0.96098(11) 0.0418(8) Uani 1 1 d . . . . .
H61 H 0.325310 0.358354 0.990933 0.050 Uiso 1 1 calc R U . . .
C62 C 0.4543(3) 0.3928(2) 0.91687(11) 0.0342(6) Uani 1 1 d . . . . .
H62 H 0.511639 0.336029 0.917161 0.041 Uiso 1 1 calc R U . . .
C63 C 0.7393(3) 0.4178(2) 0.83415(11) 0.0292(6) Uani 1 1 d . . . . .
C64 C 0.8272(3) 0.3714(2) 0.79257(11) 0.0377(7) Uani 1 1 d . . . . .
H64 H 0.789195 0.360928 0.760073 0.045 Uiso 1 1 calc R U . . .
C65 C 0.9708(4) 0.3405(3) 0.79908(13) 0.0467(8) Uani 1 1 d . . . . .
H65 H 1.029602 0.311217 0.770518 0.056 Uiso 1 1 calc R U . . .
C66 C 1.0277(3) 0.3530(2) 0.84796(12) 0.0435(8) Uani 1 1 d . . . . .
H66 H 1.123589 0.331322 0.852589 0.052 Uiso 1 1 calc R U . . .
C67 C 0.9398(3) 0.3982(2) 0.88971(12) 0.0361(7) Uani 1 1 d . . . . .
H67 H 0.976680 0.406334 0.922731 0.043 Uiso 1 1 calc R U . . .
C68 C 0.7984(3) 0.4314(2) 0.88293(11) 0.0306(6) Uani 1 1 d . . . . .
H68 H 0.741669 0.463060 0.911002 0.037 Uiso 1 1 calc R U . . .
S1 S 0.09822(7) 0.26261(4) 0.46071(3) 0.02252(14) Uani 1 1 d . . . . .
O5 O -0.0082(2) 0.19020(13) 0.49004(8) 0.0333(4) Uani 1 1 d . . . . .
O6 O 0.2481(2) 0.22213(12) 0.44672(7) 0.0287(4) Uani 1 1 d . . . . .
O7 O 0.1009(2) 0.35254(12) 0.48811(7) 0.0318(4) Uani 1 1 d . . . . .
C8 C -0.0706(4) 0.3809(2) 0.23107(12) 0.0419(7) Uani 1 1 d . . . . .
H8A H -0.175660 0.395341 0.233201 0.063 Uiso 1 1 calc R U . . .
H8B H -0.046378 0.328071 0.208018 0.063 Uiso 1 1 calc R U . . .
H8C H -0.013095 0.437866 0.215258 0.063 Uiso 1 1 calc R U . . .
C9 C -0.0342(3) 0.3515(2) 0.28871(11) 0.0294(6) Uani 1 1 d . . . . .
C10 C -0.0262(3) 0.42059(19) 0.32661(11) 0.0298(6) Uani 1 1 d . . . . .
H10 H -0.046243 0.485908 0.316480 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0107(3) 0.39435(18) 0.37889(10) 0.0254(5) Uani 1 1 d . . . . .
H11 H 0.016886 0.442100 0.403264 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0386(3) 0.29765(18) 0.39531(10) 0.0226(5) Uani 1 1 d . . . . .
C13 C 0.0289(3) 0.22701(18) 0.35827(11) 0.0258(6) Uani 1 1 d . . . . .
H13 H 0.045892 0.161509 0.369056 0.031 Uiso 1 1 calc R U . . .
C14 C -0.0057(3) 0.25389(19) 0.30563(11) 0.0282(6) Uani 1 1 d . . . . .
H14 H -0.010201 0.206236 0.281058 0.034 Uiso 1 1 calc R U . . .
S2 S 0.23169(8) 0.15124(5) 0.67806(3) 0.02795(16) Uani 1 1 d . . . . .
O1 O 0.1668(3) 0.24822(14) 0.68168(8) 0.0442(5) Uani 1 1 d . . . . .
O2 O 0.3318(2) 0.14185(15) 0.62676(8) 0.0410(5) Uani 1 1 d . . . . .
O3 O 0.1181(2) 0.07445(14) 0.68945(8) 0.0374(5) Uani 1 1 d . . . . .
C1 C 0.6283(6) 0.1161(3) 0.8611(2) 0.110(2) Uani 1 1 d . . . . .
H1A H 0.663349 0.050209 0.867014 0.164 Uiso 1 1 calc R U . . .
H1B H 0.571930 0.134950 0.895093 0.164 Uiso 1 1 calc R U . . .
H1C H 0.712600 0.159499 0.850025 0.164 Uiso 1 1 calc R U . . .
C2 C 0.5287(5) 0.1221(3) 0.81570(19) 0.0674(12) Uani 1 1 d . . . . .
C3 C 0.3832(7) 0.1605(3) 0.8259(2) 0.108(2) Uani 1 1 d . . . . .
H3 H 0.347014 0.180773 0.860816 0.130 Uiso 1 1 calc R U . . .
C4 C 0.2931(6) 0.1683(3) 0.78396(18) 0.0923(19) Uani 1 1 d . . . . .
H4 H 0.197389 0.194674 0.790708 0.111 Uiso 1 1 calc R U . . .
C5 C 0.3454(3) 0.13696(19) 0.73225(12) 0.0326(6) Uani 1 1 d . . . . .
C6 C 0.4794(4) 0.0910(4) 0.72576(15) 0.0749(13) Uani 1 1 d . . . . .
H6 H 0.511542 0.063201 0.692642 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5696(4) 0.0843(4) 0.76707(17) 0.0846(16) Uani 1 1 d . . . . .
H7 H 0.661353 0.052528 0.760938 0.101 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
O4 C41 1.419(3) . ?
O4 C42 1.422(3) . ?
N1 C37 1.351(3) . ?
N1 C38 1.353(3) . ?
N1 C40 1.475(3) . ?
N2 C15 1.428(3) . ?
N2 C21 1.431(3) . ?
N2 C27 1.405(3) . ?
N3 C56 1.425(3) . ?
N3 C57 1.417(3) . ?
N3 C63 1.412(3) . ?
N4 C43 1.484(3) . ?
N4 C44 1.346(3) . ?
N4 C45 1.344(3) . ?
C15 C16 1.386(4) . ?
C15 C20 1.382(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.400(4) . ?
C21 C26 1.384(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.401(4) . ?
C27 C32 1.390(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(4) . ?
C30 C31 1.397(4) . ?
C30 C33 1.461(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.336(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.450(4) . ?
C35 C36 1.405(3) . ?
C35 C39 1.404(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.360(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.365(4) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.511(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.505(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9300 . ?
C44 C46 1.365(4) . ?
C45 H45 0.9300 . ?
C45 C47 1.359(3) . ?
C46 H46 0.9300 . ?
C46 C48 1.401(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.394(4) . ?
C48 C49 1.458(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.329(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.465(4) . ?
C51 C52 1.386(4) . ?
C51 C53 1.407(4) . ?
C52 H52 0.9300 . ?
C52 C54 1.379(4) . ?
C53 H53 0.9300 . ?
C53 C55 1.388(4) . ?
C54 H54 0.9300 . ?
C54 C56 1.394(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.387(4) . ?
C57 C58 1.383(4) . ?
C57 C62 1.388(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.381(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.376(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.382(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.384(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.389(4) . ?
C63 C68 1.399(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.385(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.388(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.384(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.376(4) . ?
C68 H68 0.9300 . ?
S1 O5 1.4499(19) . ?
S1 O6 1.4607(18) . ?
S1 O7 1.4561(18) . ?
S1 C12 1.779(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.507(4) . ?
C9 C10 1.390(4) . ?
C9 C14 1.397(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(3) . ?
C12 C13 1.394(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
S2 O1 1.452(2) . ?
S2 O2 1.446(2) . ?
S2 O3 1.454(2) . ?
S2 C5 1.782(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.520(5) . ?
C2 C3 1.405(7) . ?
C2 C7 1.338(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 C6 1.352(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9300 . ?

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
C41 O4 C42 112.07(19) . . ?
C37 N1 C38 120.2(2) . . ?
C37 N1 C40 119.6(2) . . ?
C38 N1 C40 120.2(2) . . ?
C15 N2 C21 117.1(2) . . ?
C27 N2 C15 120.4(2) . . ?
C27 N2 C21 121.4(2) . . ?
C57 N3 C56 117.2(2) . . ?
C63 N3 C56 120.9(2) . . ?
C63 N3 C57 121.9(2) . . ?
C44 N4 C43 119.3(2) . . ?
C45 N4 C43 120.5(2) . . ?
C45 N4 C44 120.0(2) . . ?
C16 C15 N2 119.4(2) . . ?
C20 C15 N2 121.0(3) . . ?
C20 C15 C16 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.0(3) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 N2 119.6(2) . . ?
C26 C21 N2 121.2(2) . . ?
C26 C21 C22 119.2(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.5(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 N2 119.7(2) . . ?
C32 C27 N2 122.5(2) . . ?
C32 C27 C28 117.8(2) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 117.0(2) . . ?
C29 C30 C33 122.6(2) . . ?
C31 C30 C33 120.2(2) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.1(3) . . ?
C32 C31 H31 119.0 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C30 C33 H33 117.9 . . ?
C34 C33 C30 124.3(3) . . ?
C34 C33 H33 117.9 . . ?
C33 C34 H34 117.0 . . ?
C33 C34 C35 126.0(3) . . ?
C35 C34 H34 117.0 . . ?
C36 C35 C34 119.2(2) . . ?
C39 C35 C34 124.4(2) . . ?
C39 C35 C36 116.3(2) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.4 . . ?
N1 C37 C36 120.8(2) . . ?
N1 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
N1 C38 H38 119.6 . . ?
N1 C38 C39 120.8(2) . . ?
C39 C38 H38 119.6 . . ?
C35 C39 H39 119.6 . . ?
C38 C39 C35 120.8(2) . . ?
C38 C39 H39 119.6 . . ?
N1 C40 H40A 109.3 . . ?
N1 C40 H40B 109.3 . . ?
N1 C40 C41 111.8(2) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
O4 C41 C40 107.2(2) . . ?
O4 C41 H41A 110.3 . . ?
O4 C41 H41B 110.3 . . ?
C40 C41 H41A 110.3 . . ?
C40 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
O4 C42 H42A 110.2 . . ?
O4 C42 H42B 110.2 . . ?
O4 C42 C43 107.4(2) . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.2 . . ?
C43 C42 H42B 110.2 . . ?
N4 C43 C42 110.2(2) . . ?
N4 C43 H43A 109.6 . . ?
N4 C43 H43B 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N4 C44 H44 119.6 . . ?
N4 C44 C46 120.8(2) . . ?
C46 C44 H44 119.6 . . ?
N4 C45 H45 119.5 . . ?
N4 C45 C47 121.0(2) . . ?
C47 C45 H45 119.5 . . ?
C44 C46 H46 119.6 . . ?
C44 C46 C48 120.8(2) . . ?
C48 C46 H46 119.6 . . ?
C45 C47 H47 119.4 . . ?
C45 C47 C48 121.2(2) . . ?
C48 C47 H47 119.4 . . ?
C46 C48 C49 124.3(2) . . ?
C47 C48 C46 116.2(2) . . ?
C47 C48 C49 119.5(2) . . ?
C48 C49 H49 118.2 . . ?
C50 C49 C48 123.6(3) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 H50 116.5 . . ?
C49 C50 C51 127.1(3) . . ?
C51 C50 H50 116.5 . . ?
C52 C51 C50 118.3(3) . . ?
C52 C51 C53 118.2(2) . . ?
C53 C51 C50 123.5(3) . . ?
C51 C52 H52 119.4 . . ?
C54 C52 C51 121.2(3) . . ?
C54 C52 H52 119.4 . . ?
C51 C53 H53 119.6 . . ?
C55 C53 C51 120.8(3) . . ?
C55 C53 H53 119.6 . . ?
C52 C54 H54 119.8 . . ?
C52 C54 C56 120.4(3) . . ?
C56 C54 H54 119.8 . . ?
C53 C55 H55 120.0 . . ?
C56 C55 C53 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C56 N3 119.0(3) . . ?
C55 C56 N3 121.6(3) . . ?
C55 C56 C54 119.4(2) . . ?
C58 C57 N3 119.4(2) . . ?
C58 C57 C62 119.2(3) . . ?
C62 C57 N3 121.4(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.3(3) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.9(3) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 119.9(3) . . ?
C62 C61 H61 120.0 . . ?
C57 C62 H62 119.8 . . ?
C61 C62 C57 120.3(3) . . ?
C61 C62 H62 119.8 . . ?
C64 C63 N3 120.4(2) . . ?
C64 C63 C68 118.6(3) . . ?
C68 C63 N3 121.1(2) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6(3) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.5(3) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 119.1(3) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.8(3) . . ?
C68 C67 H67 119.6 . . ?
C63 C68 H68 119.7 . . ?
C67 C68 C63 120.5(3) . . ?
C67 C68 H68 119.7 . . ?
O5 S1 O6 112.52(11) . . ?
O5 S1 O7 113.81(12) . . ?
O5 S1 C12 107.06(11) . . ?
O6 S1 C12 104.79(11) . . ?
O7 S1 O6 112.23(11) . . ?
O7 S1 C12 105.63(11) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 C14 117.7(2) . . ?
C14 C9 C8 121.0(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 S1 121.47(19) . . ?
C11 C12 C13 119.1(2) . . ?
C13 C12 S1 119.36(19) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
O1 S2 O3 112.12(13) . . ?
O1 S2 C5 105.04(12) . . ?
O2 S2 O1 113.31(13) . . ?
O2 S2 O3 112.41(12) . . ?
O2 S2 C5 105.98(14) . . ?
O3 S2 C5 107.32(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.0(4) . . ?
C7 C2 C1 122.1(4) . . ?
C7 C2 C3 117.6(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 S2 119.9(3) . . ?
C6 C5 S2 122.1(2) . . ?
C6 C5 C4 117.9(3) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 121.9(4) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C42 C43 N4 58.4(3) . . . . ?
N1 C38 C39 C35 -0.8(4) . . . . ?
N1 C40 C41 O4 -71.1(3) . . . . ?
N2 C15 C16 C17 177.5(2) . . . . ?
N2 C15 C20 C19 -177.9(3) . . . . ?
N2 C21 C22 C23 179.9(3) . . . . ?
N2 C21 C26 C25 179.3(2) . . . . ?
N2 C27 C28 C29 177.1(2) . . . . ?
N2 C27 C32 C31 -179.8(3) . . . . ?
N3 C57 C58 C59 179.1(3) . . . . ?
N3 C57 C62 C61 -179.9(3) . . . . ?
N3 C63 C64 C65 177.9(3) . . . . ?
N3 C63 C68 C67 -179.6(3) . . . . ?
N4 C44 C46 C48 1.0(4) . . . . ?
N4 C45 C47 C48 0.2(4) . . . . ?
C15 N2 C21 C22 -36.6(4) . . . . ?
C15 N2 C21 C26 142.5(3) . . . . ?
C15 N2 C27 C28 -27.5(4) . . . . ?
C15 N2 C27 C32 152.4(3) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C15 C20 C19 1.6(4) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C18 C19 C20 C15 0.0(5) . . . . ?
C20 C15 C16 C17 -1.9(4) . . . . ?
C21 N2 C15 C16 -58.2(3) . . . . ?
C21 N2 C15 C20 121.3(3) . . . . ?
C21 N2 C27 C28 165.1(2) . . . . ?
C21 N2 C27 C32 -15.1(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C21 C26 C25 -1.6(4) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C21 1.2(4) . . . . ?
C26 C21 C22 C23 0.8(4) . . . . ?
C27 N2 C15 C16 133.9(3) . . . . ?
C27 N2 C15 C20 -46.7(4) . . . . ?
C27 N2 C21 C22 131.2(3) . . . . ?
C27 N2 C21 C26 -49.7(4) . . . . ?
C27 C28 C29 C30 3.0(4) . . . . ?
C28 C27 C32 C31 0.1(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C28 C29 C30 C33 -176.4(2) . . . . ?
C29 C30 C31 C32 -2.3(4) . . . . ?
C29 C30 C33 C34 27.6(4) . . . . ?
C30 C31 C32 C27 2.5(5) . . . . ?
C30 C33 C34 C35 173.2(3) . . . . ?
C31 C30 C33 C34 -148.3(3) . . . . ?
C32 C27 C28 C29 -2.8(4) . . . . ?
C33 C30 C31 C32 173.8(3) . . . . ?
C33 C34 C35 C36 -166.2(3) . . . . ?
C33 C34 C35 C39 10.4(4) . . . . ?
C34 C35 C36 C37 176.0(2) . . . . ?
C34 C35 C39 C38 -175.7(2) . . . . ?
C35 C36 C37 N1 0.5(4) . . . . ?
C36 C35 C39 C38 1.0(4) . . . . ?
C37 N1 C38 C39 0.3(4) . . . . ?
C37 N1 C40 C41 -91.3(3) . . . . ?
C38 N1 C37 C36 -0.2(4) . . . . ?
C38 N1 C40 C41 88.6(3) . . . . ?
C39 C35 C36 C37 -0.9(4) . . . . ?
C40 N1 C37 C36 179.7(2) . . . . ?
C40 N1 C38 C39 -179.6(2) . . . . ?
C41 O4 C42 C43 -179.6(2) . . . . ?
C42 O4 C41 C40 169.8(2) . . . . ?
C43 N4 C44 C46 -173.5(2) . . . . ?
C43 N4 C45 C47 172.8(2) . . . . ?
C44 N4 C43 C42 82.4(3) . . . . ?
C44 N4 C45 C47 -1.6(4) . . . . ?
C44 C46 C48 C47 -2.3(4) . . . . ?
C44 C46 C48 C49 177.9(2) . . . . ?
C45 N4 C43 C42 -92.1(3) . . . . ?
C45 N4 C44 C46 1.0(4) . . . . ?
C45 C47 C48 C46 1.7(3) . . . . ?
C45 C47 C48 C49 -178.5(2) . . . . ?
C46 C48 C49 C50 3.7(4) . . . . ?
C47 C48 C49 C50 -176.1(2) . . . . ?
C48 C49 C50 C51 179.2(2) . . . . ?
C49 C50 C51 C52 -172.3(3) . . . . ?
C49 C50 C51 C53 6.2(4) . . . . ?
C50 C51 C52 C54 179.5(3) . . . . ?
C50 C51 C53 C55 -179.8(2) . . . . ?
C51 C52 C54 C56 0.3(5) . . . . ?
C51 C53 C55 C56 0.5(4) . . . . ?
C52 C51 C53 C55 -1.3(4) . . . . ?
C52 C54 C56 N3 177.6(3) . . . . ?
C52 C54 C56 C55 -1.1(5) . . . . ?
C53 C51 C52 C54 0.9(5) . . . . ?
C53 C55 C56 N3 -178.0(3) . . . . ?
C53 C55 C56 C54 0.7(4) . . . . ?
C56 N3 C57 C58 -45.3(4) . . . . ?
C56 N3 C57 C62 134.1(3) . . . . ?
C56 N3 C63 C64 -23.8(4) . . . . ?
C56 N3 C63 C68 154.9(3) . . . . ?
C57 N3 C56 C54 -53.4(4) . . . . ?
C57 N3 C56 C55 125.3(3) . . . . ?
C57 N3 C63 C64 154.9(3) . . . . ?
C57 N3 C63 C68 -26.4(4) . . . . ?
C57 C58 C59 C60 1.3(5) . . . . ?
C58 C57 C62 C61 -0.6(4) . . . . ?
C58 C59 C60 C61 -1.5(5) . . . . ?
C59 C60 C61 C62 0.6(5) . . . . ?
C60 C61 C62 C57 0.4(5) . . . . ?
C62 C57 C58 C59 -0.2(4) . . . . ?
C63 N3 C56 C54 125.4(3) . . . . ?
C63 N3 C56 C55 -55.9(4) . . . . ?
C63 N3 C57 C58 136.0(3) . . . . ?
C63 N3 C57 C62 -44.7(4) . . . . ?
C63 C64 C65 C66 1.8(5) . . . . ?
C64 C63 C68 C67 -0.8(4) . . . . ?
C64 C65 C66 C67 -1.1(5) . . . . ?
C65 C66 C67 C68 -0.6(5) . . . . ?
C66 C67 C68 C63 1.6(4) . . . . ?
C68 C63 C64 C65 -0.9(4) . . . . ?
S1 C12 C13 C14 -174.9(2) . . . . ?
O5 S1 C12 C11 123.9(2) . . . . ?
O5 S1 C12 C13 -60.2(2) . . . . ?
O6 S1 C12 C11 -116.4(2) . . . . ?
O6 S1 C12 C13 59.5(2) . . . . ?
O7 S1 C12 C11 2.3(2) . . . . ?
O7 S1 C12 C13 178.2(2) . . . . ?
C8 C9 C10 C11 -178.4(3) . . . . ?
C8 C9 C14 C13 179.4(3) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
C10 C11 C12 S1 175.9(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 C9 -1.1(4) . . . . ?
C14 C9 C10 C11 1.0(4) . . . . ?
S2 C5 C6 C7 177.0(4) . . . . ?
O1 S2 C5 C4 42.0(3) . . . . ?
O1 S2 C5 C6 -141.9(3) . . . . ?
O2 S2 C5 C4 162.2(3) . . . . ?
O2 S2 C5 C6 -21.7(3) . . . . ?
O3 S2 C5 C4 -77.5(3) . . . . ?
O3 S2 C5 C6 98.6(3) . . . . ?
C1 C2 C3 C4 178.4(5) . . . . ?
C1 C2 C7 C6 -179.2(4) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C3 C2 C7 C6 6.5(7) . . . . ?
C3 C4 C5 S2 -177.8(4) . . . . ?
C3 C4 C5 C6 5.9(7) . . . . ?
C4 C5 C6 C7 -6.8(7) . . . . ?
C5 C6 C7 C2 0.5(8) . . . . ?
C7 C2 C3 C4 -7.1(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.012 -0.010 0.174 98.9 18.4 '1 Methanol'
2 -0.012 0.010 0.826 98.9 18.3 '1 Methanol'
3 0.108 0.394 0.600 12.3 9.9 '1 water'
4 -0.108 0.606 0.400 12.3 10.0 '1 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2141363'
loop_
_audit_author_name
_audit_author_address
S-TPA-PI
;Anhui University
China
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C28 H27 N2 O), 0.5(C28 H26 N2 O), C7 H7 O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C35 H34.50 N2 O4.50 S'
_chemical_formula_weight         587.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.561(6)
_cell_length_b                   10.771(10)
_cell_length_c                   32.42(2)
_cell_angle_alpha                89.714(12)
_cell_angle_beta                 83.055(8)
_cell_angle_gamma                76.393(7)
_cell_volume                     3220(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.189
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1505 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.6845.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1514
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            26033
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         0.633
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4353
_reflns_number_total             13299
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         13299
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.2812
_refine_ls_R_factor_gt           0.1398
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3571
_refine_ls_wR_factor_ref         0.4413
_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. Uiso/Uaniso restraints and constraints
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3.a Free rotating group:
 O9(H9A,H9B)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C00B(H00B), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51),
 C52(H52), C54(H54), C68(H68), C69(H69), C65(H65), C66(H66), C58(H58), C59(H59),
  C61(H61), C62(H62)
3.d Fitted hexagon refined as free rotating group:
 C68(C69,C64,C65,C66,C67)
3.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C63(H63A,H63B,H63C), C56(H56A,H56B,
 H56C)
;
_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
O2 O 0.6179(16) 0.1488(13) 0.0734(3) 0.214(5) Uani 1 1 d . . . . .
N1 N 0.6114(5) 0.7750(5) 0.39082(15) 0.0561(13) Uani 1 1 d . . . . .
N3 N 0.6657(7) 0.0672(6) 0.15371(19) 0.0783(17) Uani 1 1 d . . . . .
C1 C 0.9111(7) 0.8783(7) 0.4329(2) 0.0672(19) Uani 1 1 d . . . . .
H1 H 0.932736 0.954104 0.440561 0.081 Uiso 1 1 calc R U . . .
C2 C 1.0085(7) 0.7629(8) 0.4364(2) 0.073(2) Uani 1 1 d . . . . .
H2 H 1.095988 0.760215 0.446608 0.087 Uiso 1 1 calc R U . . .
C3 C 0.9754(7) 0.6543(7) 0.4251(2) 0.0626(17) Uani 1 1 d . . . . .
H3 H 1.041262 0.576596 0.427384 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8464(7) 0.6554(6) 0.4101(2) 0.0626(17) Uani 1 1 d . . . . .
H4 H 0.826753 0.578906 0.402229 0.075 Uiso 1 1 calc R U . . .
C5 C 0.7459(6) 0.7690(6) 0.40651(18) 0.0525(15) Uani 1 1 d . . . . .
C6 C 0.4634(7) 0.8522(6) 0.4563(2) 0.0618(17) Uani 1 1 d . . . . .
H6 H 0.533731 0.801538 0.470585 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3387(8) 0.9272(7) 0.4784(2) 0.0699(19) Uani 1 1 d . . . . .
H7 H 0.327269 0.928925 0.507272 0.084 Uiso 1 1 calc R U . . .
C8 C 0.2341(7) 0.9975(6) 0.4576(3) 0.070(2) Uani 1 1 d . . . . .
H8 H 0.149779 1.046005 0.472436 0.084 Uiso 1 1 calc R U . . .
C9 C 0.2507(7) 0.9983(6) 0.4151(2) 0.0645(18) Uani 1 1 d . . . . .
H9 H 0.177178 1.046068 0.401188 0.077 Uiso 1 1 calc R U . . .
C10 C 0.3767(6) 0.9280(6) 0.3926(2) 0.0556(16) Uani 1 1 d . . . . .
H10 H 0.389655 0.931317 0.363806 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4840(6) 0.8522(6) 0.41346(19) 0.0505(15) Uani 1 1 d . . . . .
C12 C 0.6018(6) 0.6993(6) 0.35635(18) 0.0522(15) Uani 1 1 d . . . . .
C13 C 0.4763(7) 0.6618(6) 0.3519(2) 0.0615(17) Uani 1 1 d . . . . .
H13 H 0.393885 0.693410 0.370557 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4696(7) 0.5792(6) 0.3206(2) 0.0672(19) Uani 1 1 d . . . . .
H14 H 0.383059 0.555965 0.318372 0.081 Uiso 1 1 calc R U . . .
C15 C 0.5918(7) 0.5292(6) 0.29182(19) 0.0595(17) Uani 1 1 d . . . . .
C16 C 0.7162(7) 0.5728(7) 0.2952(2) 0.0647(18) Uani 1 1 d . . . . .
H16 H 0.797401 0.544843 0.275771 0.078 Uiso 1 1 calc R U . . .
C17 C 0.7216(7) 0.6557(6) 0.32654(19) 0.0583(16) Uani 1 1 d . . . . .
H17 H 0.806057 0.683390 0.327972 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5807(8) 0.4291(7) 0.2614(2) 0.0727(19) Uani 1 1 d . . . . .
H18 H 0.488233 0.420214 0.258068 0.087 Uiso 1 1 calc R U . . .
C19 C 0.6912(7) 0.3523(7) 0.2389(2) 0.0674(18) Uani 1 1 d . . . . .
H19 H 0.783855 0.361404 0.241772 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6781(7) 0.2557(7) 0.2102(2) 0.0690(19) Uani 1 1 d . . . . .
C21 C 0.8023(8) 0.1654(9) 0.1934(2) 0.088(2) Uani 1 1 d . . . . .
H21 H 0.891898 0.168092 0.201327 0.106 Uiso 1 1 calc R U . . .
C22 C 0.5481(8) 0.2420(8) 0.1978(2) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.461563 0.297624 0.208662 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5456(8) 0.1471(8) 0.1696(2) 0.078(2) Uani 1 1 d . . . . .
H23 H 0.457414 0.139602 0.161806 0.094 Uiso 1 1 calc R U . . .
C24 C 0.7940(9) 0.0737(8) 0.1657(3) 0.091(2) Uani 1 1 d . . . . .
H24 H 0.877956 0.014733 0.154815 0.109 Uiso 1 1 calc R U . . .
C25 C 0.6665(10) -0.0241(9) 0.1199(3) 0.102(3) Uani 1 1 d . . . . .
H25A H 0.733770 -0.104578 0.124136 0.123 Uiso 1 1 calc R U . . .
H25B H 0.570576 -0.040097 0.120493 0.123 Uiso 1 1 calc R U . . .
C26 C 0.7084(16) 0.0248(16) 0.0799(4) 0.156(5) Uani 1 1 d . . . . .
H26A H 0.808635 0.030759 0.078157 0.188 Uiso 1 1 calc R U . . .
H26B H 0.701423 -0.034160 0.058169 0.188 Uiso 1 1 calc R U . . .
C27 C 0.498(3) 0.168(2) 0.0494(6) 0.331(15) Uani 1 1 d . . . . .
H27A H 0.529235 0.126561 0.022686 0.497 Uiso 1 1 calc R U . . .
H27B H 0.460965 0.258170 0.045878 0.497 Uiso 1 1 calc R U . . .
H27C H 0.422265 0.133212 0.063710 0.497 Uiso 1 1 calc R U . . .
C00B C 0.7809(7) 0.8805(6) 0.41782(19) 0.0627(17) Uani 1 1 d . . . . .
H00B H 0.715910 0.958444 0.415256 0.075 Uiso 1 1 calc R U . . .
O1 O 0.6377(12) -0.4013(9) 0.0703(2) 0.158(3) Uani 1 1 d . . . . .
N2 N 0.6050(5) 0.2799(6) 0.38665(16) 0.0645(15) Uani 1 1 d . . . . .
N4 N 0.5266(9) -0.4035(7) 0.1546(2) 0.100(2) Uani 1 1 d . . . . .
C28 C 0.9408(8) 0.2981(7) 0.4298(3) 0.077(2) Uani 1 1 d . . . . .
H28 H 0.975110 0.294901 0.455553 0.092 Uiso 1 1 calc R U . . .
C29 C 1.0305(7) 0.3142(7) 0.3941(3) 0.080(2) Uani 1 1 d . . . . .
H29 H 1.124481 0.321613 0.395986 0.096 Uiso 1 1 calc R U . . .
C30 C 0.9804(7) 0.3192(6) 0.3561(3) 0.0694(19) Uani 1 1 d . . . . .
H30 H 1.040460 0.329768 0.332222 0.083 Uiso 1 1 calc R U . . .
C31 C 0.8372(7) 0.3083(6) 0.3533(2) 0.0667(18) Uani 1 1 d . . . . .
H31 H 0.802037 0.312522 0.327711 0.080 Uiso 1 1 calc R U . . .
C32 C 0.7497(6) 0.2913(6) 0.3893(2) 0.0588(17) Uani 1 1 d . . . . .
C33 C 0.8031(7) 0.2870(6) 0.4274(2) 0.0626(17) Uani 1 1 d . . . . .
H33 H 0.744109 0.276458 0.451491 0.075 Uiso 1 1 calc R U . . .
C34 C 0.4951(6) 0.3368(7) 0.41907(19) 0.0557(16) Uani 1 1 d . . . . .
C35 C 0.4798(7) 0.4608(7) 0.4329(2) 0.0661(18) Uani 1 1 d . . . . .
H35 H 0.542529 0.508642 0.420862 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3730(8) 0.5147(7) 0.4644(2) 0.0715(19) Uani 1 1 d . . . . .
H36 H 0.363984 0.598438 0.473323 0.086 Uiso 1 1 calc R U . . .
C37 C 0.2786(7) 0.4445(7) 0.4830(2) 0.0681(19) Uani 1 1 d . . . . .
H37 H 0.205692 0.481172 0.504009 0.082 Uiso 1 1 calc R U . . .
C38 C 0.2945(7) 0.3200(7) 0.4699(2) 0.0635(18) Uani 1 1 d . . . . .
H38 H 0.233070 0.271866 0.482608 0.076 Uiso 1 1 calc R U . . .
C39 C 0.4015(6) 0.2653(7) 0.43784(19) 0.0610(17) Uani 1 1 d . . . . .
H39 H 0.410684 0.181520 0.428953 0.073 Uiso 1 1 calc R U . . .
C40 C 0.5765(6) 0.2039(6) 0.35510(19) 0.0567(16) Uani 1 1 d . . . . .
C41 C 0.4461(7) 0.2316(7) 0.33865(19) 0.0627(18) Uani 1 1 d . . . . .
H41 H 0.373533 0.302467 0.348435 0.075 Uiso 1 1 calc R U . . .
C42 C 0.4241(6) 0.1528(7) 0.3073(2) 0.0655(18) Uani 1 1 d . . . . .
H42 H 0.335825 0.173234 0.296588 0.079 Uiso 1 1 calc R U . . .
C43 C 0.5251(7) 0.0476(6) 0.29165(19) 0.0587(17) Uani 1 1 d . . . . .
C44 C 0.6564(7) 0.0210(7) 0.3083(2) 0.0675(18) Uani 1 1 d . . . . .
H44 H 0.728378 -0.050222 0.298501 0.081 Uiso 1 1 calc R U . . .
C45 C 0.6818(7) 0.0973(7) 0.3389(2) 0.0625(17) Uani 1 1 d . . . . .
H45 H 0.771095 0.077476 0.349065 0.075 Uiso 1 1 calc R U . . .
C46 C 0.4974(7) -0.0355(7) 0.2602(2) 0.0695(19) Uani 1 1 d . . . . .
H46 H 0.404426 -0.016894 0.252326 0.083 Uiso 1 1 calc R U . . .
C47 C 0.5934(7) -0.1371(7) 0.2411(2) 0.0703(19) Uani 1 1 d . . . . .
H47 H 0.687790 -0.151925 0.247754 0.084 Uiso 1 1 calc R U . . .
C48 C 0.5658(7) -0.2249(7) 0.2117(2) 0.0703(19) Uani 1 1 d . . . . .
C49 C 0.4277(9) -0.2260(9) 0.2008(3) 0.104(3) Uani 1 1 d . . . . .
H49 H 0.347317 -0.165107 0.212790 0.124 Uiso 1 1 calc R U . . .
C50 C 0.4085(10) -0.3141(10) 0.1729(3) 0.118(4) Uani 1 1 d . . . . .
H50 H 0.316142 -0.313416 0.166492 0.142 Uiso 1 1 calc R U . . .
C51 C 0.6581(11) -0.4059(8) 0.1639(3) 0.093(3) Uani 1 1 d . . . . .
H51 H 0.737033 -0.467041 0.151266 0.112 Uiso 1 1 calc R U . . .
C52 C 0.6795(9) -0.3193(8) 0.1919(2) 0.086(2) Uani 1 1 d . . . . .
H52 H 0.773198 -0.323752 0.197946 0.104 Uiso 1 1 calc R U . . .
C53 C 0.5030(12) -0.4911(11) 0.1224(3) 0.127(4) Uani 1 1 d . . . . .
H53A H 0.410735 -0.513260 0.129951 0.153 Uiso 1 1 calc R U . . .
H53B H 0.578955 -0.569180 0.120806 0.153 Uiso 1 1 calc R U . . .
C54 C 0.5038(17) -0.4286(12) 0.0810(4) 0.140(4) Uani 1 1 d . . . . .
H54 H 0.426998 -0.411121 0.065146 0.168 Uiso 1 1 calc R U . . .
C55 C 0.6427(19) -0.3184(13) 0.0371(4) 0.218(8) Uani 1 1 d . . . . .
H55A H 0.556229 -0.308326 0.023919 0.327 Uiso 1 1 calc R U . . .
H55B H 0.725857 -0.353170 0.017349 0.327 Uiso 1 1 calc R U . . .
H55C H 0.649553 -0.236711 0.047276 0.327 Uiso 1 1 calc R U . . .
S1 S 1.2245(3) -0.0260(3) 0.11874(12) 0.1411(13) Uani 1 1 d . . . . .
O3 O 1.1222(8) -0.0935(8) 0.1365(3) 0.160(3) Uani 1 1 d . . . . .
O4 O 1.3451(8) -0.1037(9) 0.0929(3) 0.192(4) Uani 1 1 d . . . . .
O5 O 1.2771(9) 0.0449(11) 0.1492(4) 0.223(5) Uani 1 1 d . . . . .
C63 C 0.863(2) 0.3400(19) 0.0079(6) 0.287(9) Uani 1 1 d . U . . .
H63A H 0.863379 0.299788 -0.018538 0.430 Uiso 1 1 calc R U . . .
H63B H 0.891619 0.419001 0.003631 0.430 Uiso 1 1 calc R U . . .
H63C H 0.766415 0.356713 0.022622 0.430 Uiso 1 1 calc R U . . .
C68 C 1.1273(10) 0.0508(7) 0.0443(4) 0.190(5) Uani 1 1 d G U . . .
H68 H 1.179606 -0.029857 0.034613 0.228 Uiso 1 1 calc R U . . .
C69 C 1.0445(12) 0.1322(11) 0.0184(3) 0.215(5) Uani 1 1 d G U . . .
H69 H 1.041324 0.106028 -0.008723 0.258 Uiso 1 1 calc R U . . .
C64 C 0.9663(11) 0.2529(10) 0.0329(4) 0.234(5) Uani 1 1 d G U . . .
C65 C 0.9710(11) 0.2920(7) 0.0734(4) 0.235(5) Uani 1 1 d G U . . .
H65 H 0.918667 0.372738 0.083101 0.282 Uiso 1 1 calc R U . . .
C66 C 1.0538(11) 0.2106(10) 0.0993(3) 0.215(5) Uani 1 1 d G U . . .
H66 H 1.056948 0.236855 0.126438 0.258 Uiso 1 1 calc R U . . .
C67 C 1.1320(9) 0.0900(8) 0.0848(3) 0.172(4) Uani 1 1 d G U . . .
S2 S 1.1063(3) 0.4819(3) 0.21331(12) 0.1303(12) Uani 1 1 d . . . . .
O6 O 1.2389(7) 0.4551(8) 0.1919(3) 0.160(3) Uani 1 1 d . . . . .
O7 O 0.9883(9) 0.4855(11) 0.1956(4) 0.216(6) Uani 1 1 d . . . . .
O8 O 1.091(2) 0.3819(10) 0.2420(5) 0.331(11) Uani 1 1 d . . . . .
C56 C 1.0774(10) 0.9603(12) 0.3157(3) 0.136(4) Uani 1 1 d . . . . .
H56A H 1.174858 0.955903 0.321220 0.204 Uiso 1 1 calc R U . . .
H56B H 1.015317 0.964891 0.341526 0.204 Uiso 1 1 calc R U . . .
H56C H 1.044336 1.034904 0.299984 0.204 Uiso 1 1 calc R U . . .
C57 C 1.0738(8) 0.8411(11) 0.2909(3) 0.092(3) Uani 1 1 d . . . . .
C58 C 1.0970(9) 0.7236(13) 0.3081(3) 0.104(3) Uani 1 1 d . . . . .
H58 H 1.108542 0.717534 0.336138 0.125 Uiso 1 1 calc R U . . .
C59 C 1.1039(9) 0.6171(12) 0.2866(4) 0.109(3) Uani 1 1 d . . . . .
H59 H 1.121610 0.539139 0.299833 0.130 Uiso 1 1 calc R U . . .
C60 C 1.0849(7) 0.6204(8) 0.2444(4) 0.090(3) Uani 1 1 d . . . . .
C61 C 1.0560(8) 0.7405(9) 0.2261(3) 0.089(2) Uani 1 1 d . . . . .
H61 H 1.041675 0.747361 0.198272 0.106 Uiso 1 1 calc R U . . .
C62 C 1.0490(8) 0.8481(9) 0.2497(3) 0.084(2) Uani 1 1 d . . . . .
H62 H 1.027050 0.927732 0.237590 0.101 Uiso 1 1 calc R U . . .
O9 O 1.1539(11) 0.1314(8) 0.2291(3) 0.158(3) Uani 1 1 d G . . . .
H9A H 1.102100 0.205395 0.236179 0.236 Uiso 1 1 d G U . . .
H9B H 1.166308 0.131601 0.202684 0.236 Uiso 1 1 d G 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
O2 C26 1.441(16) . ?
O2 C27 1.44(2) . ?
N1 C5 1.427(7) . ?
N1 C11 1.423(7) . ?
N1 C12 1.411(7) . ?
N3 C23 1.312(9) . ?
N3 C24 1.347(9) . ?
N3 C25 1.474(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(10) . ?
C1 C00B 1.386(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.346(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(8) . ?
C5 C00B 1.383(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(9) . ?
C6 C11 1.379(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.352(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(8) . ?
C12 C13 1.376(8) . ?
C12 C17 1.397(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(9) . ?
C15 C16 1.393(8) . ?
C15 C18 1.496(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.319(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.436(9) . ?
C20 C21 1.399(10) . ?
C20 C22 1.391(9) . ?
C21 H21 0.9300 . ?
C21 C24 1.363(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.445(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C00B H00B 0.9300 . ?
O1 C54 1.384(14) . ?
O1 C55 1.399(13) . ?
N2 C32 1.430(7) . ?
N2 C34 1.422(8) . ?
N2 C40 1.404(7) . ?
N4 C50 1.373(11) . ?
N4 C51 1.322(10) . ?
N4 C53 1.483(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(10) . ?
C28 C33 1.361(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.415(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(8) . ?
C32 C33 1.388(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(9) . ?
C34 C39 1.397(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.382(8) . ?
C40 C45 1.394(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.359(9) . ?
C43 C44 1.394(9) . ?
C43 C46 1.448(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.370(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.349(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.435(9) . ?
C48 C49 1.411(10) . ?
C48 C52 1.396(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.372(11) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.371(11) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.499(16) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
S1 O3 1.417(8) . ?
S1 O4 1.432(7) . ?
S1 O5 1.457(9) . ?
S1 C67 1.804(9) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C64 1.51(2) . ?
C68 H68 0.9300 . ?
C68 C69 1.3900 . ?
C68 C67 1.3900 . ?
C69 H69 0.9300 . ?
C69 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C65 C66 1.3900 . ?
C66 H66 0.9300 . ?
C66 C67 1.3900 . ?
S2 O6 1.338(6) . ?
S2 O7 1.318(8) . ?
S2 O8 1.441(13) . ?
S2 C60 1.763(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C57 1.528(13) . ?
C57 C58 1.361(13) . ?
C57 C62 1.384(11) . ?
C58 H58 0.9300 . ?
C58 C59 1.328(13) . ?
C59 H59 0.9300 . ?
C59 C60 1.402(13) . ?
C60 C61 1.401(12) . ?
C61 H61 0.9300 . ?
C61 C62 1.375(10) . ?
C62 H62 0.9300 . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8497 . ?

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
C27 O2 C26 123.4(14) . . ?
C11 N1 C5 117.4(5) . . ?
C12 N1 C5 121.8(5) . . ?
C12 N1 C11 120.6(5) . . ?
C23 N3 C24 120.4(6) . . ?
C23 N3 C25 121.4(7) . . ?
C24 N3 C25 118.0(7) . . ?
C2 C1 H1 120.2 . . ?
C2 C1 C00B 119.6(6) . . ?
C00B C1 H1 120.2 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 N1 122.6(5) . . ?
C4 C5 C00B 117.6(6) . . ?
C00B C5 N1 119.7(5) . . ?
C7 C6 H6 119.6 . . ?
C11 C6 H6 119.6 . . ?
C11 C6 C7 120.8(6) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(7) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(6) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 N1 120.8(5) . . ?
C6 C11 C10 118.7(6) . . ?
C10 C11 N1 120.5(5) . . ?
C13 C12 N1 121.3(5) . . ?
C13 C12 C17 117.9(6) . . ?
C17 C12 N1 120.8(5) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(6) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C18 117.7(6) . . ?
C16 C15 C14 117.1(6) . . ?
C16 C15 C18 125.2(6) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.7(6) . . ?
C16 C17 H17 119.6 . . ?
C15 C18 H18 117.3 . . ?
C19 C18 C15 125.4(6) . . ?
C19 C18 H18 117.3 . . ?
C18 C19 H19 117.8 . . ?
C18 C19 C20 124.5(6) . . ?
C20 C19 H19 117.8 . . ?
C21 C20 C19 119.5(6) . . ?
C22 C20 C19 124.8(7) . . ?
C22 C20 C21 115.7(7) . . ?
C20 C21 H21 119.5 . . ?
C24 C21 C20 121.0(7) . . ?
C24 C21 H21 119.5 . . ?
C20 C22 H22 119.5 . . ?
C23 C22 C20 121.0(7) . . ?
C23 C22 H22 119.5 . . ?
N3 C23 C22 121.0(7) . . ?
N3 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N3 C24 C21 120.8(7) . . ?
N3 C24 H24 119.6 . . ?
C21 C24 H24 119.6 . . ?
N3 C25 H25A 109.4 . . ?
N3 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 N3 111.0(8) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
O2 C26 C25 111.6(11) . . ?
O2 C26 H26A 109.3 . . ?
O2 C26 H26B 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C00B H00B 119.4 . . ?
C5 C00B C1 121.3(6) . . ?
C5 C00B H00B 119.4 . . ?
C54 O1 C55 114.3(13) . . ?
C34 N2 C32 118.0(5) . . ?
C40 N2 C32 120.4(5) . . ?
C40 N2 C34 121.4(5) . . ?
C50 N4 C53 118.0(8) . . ?
C51 N4 C50 120.6(7) . . ?
C51 N4 C53 121.3(8) . . ?
C29 C28 H28 119.8 . . ?
C33 C28 H28 119.8 . . ?
C33 C28 C29 120.4(7) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(7) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(7) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 N2 119.4(6) . . ?
C33 C32 N2 120.9(6) . . ?
C33 C32 C31 119.7(6) . . ?
C28 C33 C32 120.8(7) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 N2 121.5(6) . . ?
C35 C34 C39 119.0(6) . . ?
C39 C34 N2 119.5(6) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(7) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(6) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(6) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.8(6) . . ?
C38 C39 H39 120.1 . . ?
C41 C40 N2 122.2(6) . . ?
C41 C40 C45 117.6(6) . . ?
C45 C40 N2 120.2(6) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(6) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 118.3 . . ?
C43 C42 C41 123.4(6) . . ?
C43 C42 H42 118.3 . . ?
C42 C43 C44 116.5(6) . . ?
C42 C43 C46 122.2(6) . . ?
C44 C43 C46 121.3(6) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.5(6) . . ?
C45 C44 H44 119.2 . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.4(6) . . ?
C44 C45 H45 119.3 . . ?
C43 C46 H46 116.9 . . ?
C47 C46 C43 126.3(6) . . ?
C47 C46 H46 116.9 . . ?
C46 C47 H47 116.5 . . ?
C46 C47 C48 127.1(7) . . ?
C48 C47 H47 116.5 . . ?
C49 C48 C47 124.9(7) . . ?
C52 C48 C47 120.3(7) . . ?
C52 C48 C49 114.8(7) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 121.9(8) . . ?
C50 C49 H49 119.0 . . ?
N4 C50 H50 120.2 . . ?
C49 C50 N4 119.6(8) . . ?
C49 C50 H50 120.2 . . ?
N4 C51 H51 119.6 . . ?
N4 C51 C52 120.8(8) . . ?
C52 C51 H51 119.6 . . ?
C48 C52 H52 118.8 . . ?
C51 C52 C48 122.4(8) . . ?
C51 C52 H52 118.8 . . ?
N4 C53 H53A 109.6 . . ?
N4 C53 H53B 109.6 . . ?
N4 C53 C54 110.1(9) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
O1 C54 C53 108.7(10) . . ?
O1 C54 H54 125.7 . . ?
C53 C54 H54 125.7 . . ?
O1 C55 H55A 109.5 . . ?
O1 C55 H55B 109.5 . . ?
O1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O3 S1 O4 114.0(6) . . ?
O3 S1 O5 113.6(6) . . ?
O3 S1 C67 106.7(5) . . ?
O4 S1 O5 109.6(6) . . ?
O4 S1 C67 105.6(6) . . ?
O5 S1 C67 106.8(7) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C64 C69 C68 120.0 . . ?
C64 C69 H69 120.0 . . ?
C69 C64 C63 122.5(11) . . ?
C69 C64 C65 120.0 . . ?
C65 C64 C63 117.2(11) . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 S1 117.8(7) . . ?
C66 C67 S1 121.8(7) . . ?
C66 C67 C68 120.0 . . ?
O6 S2 O8 110.5(8) . . ?
O6 S2 C60 108.9(4) . . ?
O7 S2 O6 122.5(7) . . ?
O7 S2 O8 97.2(9) . . ?
O7 S2 C60 110.5(5) . . ?
O8 S2 C60 105.5(7) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
C58 C57 C56 121.6(10) . . ?
C58 C57 C62 117.2(10) . . ?
C62 C57 C56 121.2(10) . . ?
C57 C58 H58 118.5 . . ?
C59 C58 C57 123.1(10) . . ?
C59 C58 H58 118.5 . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.1(10) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 S2 123.2(9) . . ?
C61 C60 S2 119.4(9) . . ?
C61 C60 C59 117.3(9) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.6(9) . . ?
C62 C61 H61 120.2 . . ?
C57 C62 H62 119.1 . . ?
C61 C62 C57 121.7(9) . . ?
C61 C62 H62 119.1 . . ?
H9A O9 H9B 104.5 . . ?

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
N1 C5 C00B C1 -179.5(5) . . . . ?
N1 C12 C13 C14 -174.1(6) . . . . ?
N1 C12 C17 C16 174.0(6) . . . . ?
N3 C25 C26 O2 -55.0(13) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C2 C1 C00B C5 0.5(10) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 N1 179.5(6) . . . . ?
C3 C4 C5 C00B 1.1(9) . . . . ?
C4 C5 C00B C1 -1.2(9) . . . . ?
C5 N1 C11 C6 -41.5(8) . . . . ?
C5 N1 C11 C10 139.4(6) . . . . ?
C5 N1 C12 C13 151.6(6) . . . . ?
C5 N1 C12 C17 -25.8(9) . . . . ?
C6 C7 C8 C9 -1.5(10) . . . . ?
C7 C6 C11 N1 -179.7(6) . . . . ?
C7 C6 C11 C10 -0.6(9) . . . . ?
C7 C8 C9 C10 -1.0(10) . . . . ?
C8 C9 C10 C11 2.7(9) . . . . ?
C9 C10 C11 N1 177.3(5) . . . . ?
C9 C10 C11 C6 -1.9(9) . . . . ?
C11 N1 C5 C4 133.5(6) . . . . ?
C11 N1 C5 C00B -48.2(8) . . . . ?
C11 N1 C12 C13 -22.8(9) . . . . ?
C11 N1 C12 C17 159.8(6) . . . . ?
C11 C6 C7 C8 2.3(10) . . . . ?
C12 N1 C5 C4 -41.0(9) . . . . ?
C12 N1 C5 C00B 137.3(6) . . . . ?
C12 N1 C11 C6 133.1(6) . . . . ?
C12 N1 C11 C10 -46.0(8) . . . . ?
C12 C13 C14 C15 0.2(10) . . . . ?
C13 C12 C17 C16 -3.5(9) . . . . ?
C13 C14 C15 C16 -3.5(10) . . . . ?
C13 C14 C15 C18 173.6(6) . . . . ?
C14 C15 C16 C17 3.3(10) . . . . ?
C14 C15 C18 C19 -163.9(7) . . . . ?
C15 C16 C17 C12 0.2(10) . . . . ?
C15 C18 C19 C20 179.2(6) . . . . ?
C16 C15 C18 C19 12.9(11) . . . . ?
C17 C12 C13 C14 3.3(9) . . . . ?
C18 C15 C16 C17 -173.6(6) . . . . ?
C18 C19 C20 C21 -168.9(7) . . . . ?
C18 C19 C20 C22 9.7(12) . . . . ?
C19 C20 C21 C24 -179.0(7) . . . . ?
C19 C20 C22 C23 179.2(7) . . . . ?
C20 C21 C24 N3 -0.2(13) . . . . ?
C20 C22 C23 N3 -0.1(12) . . . . ?
C21 C20 C22 C23 -2.1(11) . . . . ?
C22 C20 C21 C24 2.2(12) . . . . ?
C23 N3 C24 C21 -2.1(12) . . . . ?
C23 N3 C25 C26 97.0(11) . . . . ?
C24 N3 C23 C22 2.2(11) . . . . ?
C24 N3 C25 C26 -77.8(11) . . . . ?
C25 N3 C23 C22 -172.4(7) . . . . ?
C25 N3 C24 C21 172.7(8) . . . . ?
C27 O2 C26 C25 -99.0(17) . . . . ?
C00B C1 C2 C3 0.2(10) . . . . ?
N2 C32 C33 C28 -179.9(6) . . . . ?
N2 C34 C35 C36 -179.9(6) . . . . ?
N2 C34 C39 C38 179.4(5) . . . . ?
N2 C40 C41 C42 179.9(6) . . . . ?
N2 C40 C45 C44 179.5(6) . . . . ?
N4 C51 C52 C48 -0.4(13) . . . . ?
N4 C53 C54 O1 61.1(12) . . . . ?
C28 C29 C30 C31 0.2(10) . . . . ?
C29 C28 C33 C32 0.1(10) . . . . ?
C29 C30 C31 C32 -0.7(10) . . . . ?
C30 C31 C32 N2 -179.9(6) . . . . ?
C30 C31 C32 C33 0.9(9) . . . . ?
C31 C32 C33 C28 -0.6(10) . . . . ?
C32 N2 C34 C35 48.3(9) . . . . ?
C32 N2 C34 C39 -130.7(6) . . . . ?
C32 N2 C40 C41 -149.4(6) . . . . ?
C32 N2 C40 C45 29.8(9) . . . . ?
C33 C28 C29 C30 0.1(11) . . . . ?
C34 N2 C32 C31 -142.9(6) . . . . ?
C34 N2 C32 C33 36.3(9) . . . . ?
C34 N2 C40 C41 37.0(9) . . . . ?
C34 N2 C40 C45 -143.7(6) . . . . ?
C34 C35 C36 C37 0.3(10) . . . . ?
C35 C34 C39 C38 0.3(9) . . . . ?
C35 C36 C37 C38 0.9(10) . . . . ?
C36 C37 C38 C39 -1.4(9) . . . . ?
C37 C38 C39 C34 0.8(9) . . . . ?
C39 C34 C35 C36 -0.9(9) . . . . ?
C40 N2 C32 C31 43.4(9) . . . . ?
C40 N2 C32 C33 -137.4(6) . . . . ?
C40 N2 C34 C35 -138.0(6) . . . . ?
C40 N2 C34 C39 43.0(9) . . . . ?
C40 C41 C42 C43 0.3(10) . . . . ?
C41 C40 C45 C44 -1.2(9) . . . . ?
C41 C42 C43 C44 -0.5(10) . . . . ?
C41 C42 C43 C46 177.6(6) . . . . ?
C42 C43 C44 C45 0.0(10) . . . . ?
C42 C43 C46 C47 175.8(7) . . . . ?
C43 C44 C45 C40 0.9(10) . . . . ?
C43 C46 C47 C48 176.0(7) . . . . ?
C44 C43 C46 C47 -6.1(11) . . . . ?
C45 C40 C41 C42 0.6(9) . . . . ?
C46 C43 C44 C45 -178.3(6) . . . . ?
C46 C47 C48 C49 -6.4(12) . . . . ?
C46 C47 C48 C52 174.4(7) . . . . ?
C47 C48 C49 C50 -178.8(8) . . . . ?
C47 C48 C52 C51 179.4(7) . . . . ?
C48 C49 C50 N4 -0.8(15) . . . . ?
C49 C48 C52 C51 0.2(12) . . . . ?
C50 N4 C51 C52 -0.1(13) . . . . ?
C50 N4 C53 C54 84.0(11) . . . . ?
C51 N4 C50 C49 0.6(14) . . . . ?
C51 N4 C53 C54 -92.2(12) . . . . ?
C52 C48 C49 C50 0.3(13) . . . . ?
C53 N4 C50 C49 -175.6(9) . . . . ?
C53 N4 C51 C52 176.1(8) . . . . ?
C55 O1 C54 C53 -166.6(9) . . . . ?
O3 S1 C67 C68 -85.8(7) . . . . ?
O3 S1 C67 C66 87.2(7) . . . . ?
O4 S1 C67 C68 35.8(7) . . . . ?
O4 S1 C67 C66 -151.2(6) . . . . ?
O5 S1 C67 C68 152.4(6) . . . . ?
O5 S1 C67 C66 -34.6(7) . . . . ?
C63 C64 C65 C66 173.8(13) . . . . ?
C68 C69 C64 C63 -173.5(14) . . . . ?
C68 C69 C64 C65 0.0 . . . . ?
C69 C68 C67 S1 173.1(7) . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 S1 -172.8(7) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
S2 C60 C61 C62 -175.6(5) . . . . ?
O6 S2 C60 C59 -98.1(8) . . . . ?
O6 S2 C60 C61 78.0(8) . . . . ?
O7 S2 C60 C59 124.7(10) . . . . ?
O7 S2 C60 C61 -59.3(10) . . . . ?
O8 S2 C60 C59 20.6(12) . . . . ?
O8 S2 C60 C61 -163.3(10) . . . . ?
C56 C57 C58 C59 -175.5(8) . . . . ?
C56 C57 C62 C61 175.1(7) . . . . ?
C57 C58 C59 C60 -1.1(14) . . . . ?
C58 C57 C62 C61 -3.8(11) . . . . ?
C58 C59 C60 S2 175.1(7) . . . . ?
C58 C59 C60 C61 -1.1(12) . . . . ?
C59 C60 C61 C62 0.7(11) . . . . ?
C60 C61 C62 C57 1.8(11) . . . . ?
C62 C57 C58 C59 3.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
