# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2299675'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2024-01-22 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         'C128  H120  N16  O16, 9.2 (C2 H6 O1 S1)'
_chemical_formula_sum            'C146.40 H175.20 N16 O25.20 S9.20'
_chemical_formula_weight         2857.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1208 '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'

_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                   12.729(9)
_cell_length_b                   15.650(3)
_cell_length_c                   19.849(5)
_cell_angle_alpha                91.255(5)
_cell_angle_beta                 91.14(3)
_cell_angle_gamma                103.68(3)
_cell_volume                     3840(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20735
_cell_measurement_theta_min      1.011
_cell_measurement_theta_max      25.940

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   Elettra
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81832
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.011
_diffrn_reflns_theta_max         25.940
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             15039
_reflns_number_gt                9391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS, Kabsch 2010'
_computing_data_reduction        XDS
_computing_structure_solution    ?
_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+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0027(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15039
_refine_ls_number_parameters     1019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1229
_refine_ls_wR_factor_ref         0.3694
_refine_ls_wR_factor_gt          0.3308
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.008
_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
C1 C 0.3785(3) 0.2756(3) 0.3535(2) 0.0638(11) Uani 1 1 d . . . . .
C2 C 0.2991(3) 0.2458(4) 0.3016(3) 0.0720(13) Uani 1 1 d . . . . .
H2 H 0.244526 0.193492 0.306914 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3012(4) 0.2932(4) 0.2432(3) 0.0761(14) Uani 1 1 d . . . . .
C4 C 0.3778(4) 0.3719(4) 0.2366(3) 0.0750(13) Uani 1 1 d . . . . .
H4 H 0.376850 0.405341 0.197323 0.090 Uiso 1 1 calc R U . . .
C5 C 0.4566(3) 0.4026(4) 0.2877(2) 0.0680(12) Uani 1 1 d . . . . .
C6 C 0.4595(3) 0.3517(3) 0.3432(2) 0.0610(11) Uani 1 1 d . . . . .
C7 C 0.4736(3) 0.5662(4) 0.2768(3) 0.0723(13) Uani 1 1 d . . . . .
C8 C 0.4598(4) 0.6054(4) 0.2168(3) 0.0767(13) Uani 1 1 d . . . . .
H8 H 0.489916 0.588065 0.176809 0.092 Uiso 1 1 calc R U . . .
C9 C 0.4012(4) 0.6710(4) 0.2148(3) 0.0771(13) Uani 1 1 d . . . . .
C10 C 0.3538(4) 0.6941(4) 0.2737(3) 0.0738(12) Uani 1 1 d . . . . .
H10 H 0.313274 0.737756 0.272354 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3658(3) 0.6538(3) 0.3332(2) 0.0676(12) Uani 1 1 d . . . . .
C12 C 0.4291(3) 0.5918(3) 0.3354(2) 0.0665(12) Uani 1 1 d . . . . .
C13 C 0.2132(3) 0.5988(3) 0.4098(2) 0.0602(10) Uani 1 1 d . . . . .
C14 C 0.1274(3) 0.5750(3) 0.3622(3) 0.0636(11) Uani 1 1 d . . . . .
H14 H 0.126108 0.609286 0.323470 0.076 Uiso 1 1 calc R U . . .
C15 C 0.0441(3) 0.5008(3) 0.3721(2) 0.0613(11) Uani 1 1 d . . . . .
C16 C 0.0493(3) 0.4499(3) 0.4265(3) 0.0652(12) Uani 1 1 d . . . . .
H16 H -0.006070 0.398000 0.431413 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1330(3) 0.4711(3) 0.4753(2) 0.0604(11) Uani 1 1 d . . . . .
C18 C 0.2132(3) 0.5493(3) 0.4665(2) 0.0580(10) Uani 1 1 d . . . . .
C19 C 0.1497(3) 0.3212(3) 0.5043(2) 0.0595(10) Uani 1 1 d . . . . .
C20 C 0.0607(3) 0.2501(3) 0.4982(2) 0.0609(10) Uani 1 1 d . . . . .
H20 H -0.007114 0.255880 0.514355 0.073 Uiso 1 1 calc R U . . .
C21 C 0.0691(3) 0.1703(3) 0.4688(2) 0.0611(10) Uani 1 1 d . . . . .
C22 C 0.1691(3) 0.1623(3) 0.4448(2) 0.0598(10) Uani 1 1 d . . . . .
H22 H 0.174695 0.108311 0.424085 0.072 Uiso 1 1 calc R U . . .
C23 C 0.2604(3) 0.2316(3) 0.4504(2) 0.0596(10) Uani 1 1 d . . . . .
C24 C 0.2502(3) 0.3105(3) 0.4819(2) 0.0616(10) Uani 1 1 d . . . . .
C25 C 0.5334(4) 0.4924(4) 0.2784(3) 0.0778(14) Uani 1 1 d . . . . .
H25A H 0.587846 0.504406 0.315896 0.093 Uiso 1 1 calc R U . . .
H25B H 0.572156 0.491338 0.235805 0.093 Uiso 1 1 calc R U . . .
C26 C 0.3062(3) 0.6749(3) 0.3945(2) 0.0656(11) Uani 1 1 d . . . . .
H26A H 0.356874 0.688002 0.433916 0.079 Uiso 1 1 calc R U . . .
H26B H 0.278399 0.727833 0.386159 0.079 Uiso 1 1 calc R U . . .
C27 C 0.1372(4) 0.4095(3) 0.5314(2) 0.0674(12) Uani 1 1 d . . . . .
H27A H 0.069892 0.400947 0.557213 0.081 Uiso 1 1 calc R U . . .
H27B H 0.198797 0.435563 0.562450 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3653(3) 0.2274(3) 0.4179(2) 0.0656(11) Uani 1 1 d . . . . .
H28A H 0.426554 0.253505 0.449216 0.079 Uiso 1 1 calc R U . . .
H28B H 0.366356 0.165114 0.408894 0.079 Uiso 1 1 calc R U . . .
C29 C 0.6292(5) 0.3398(7) 0.3897(4) 0.146(4) Uani 1 1 d . . . . .
H29A H 0.602137 0.277168 0.400792 0.175 Uiso 1 1 calc R U . . .
H29B H 0.653727 0.340978 0.342607 0.175 Uiso 1 1 calc R U . . .
C30^a C 0.5136(6) 0.6123(6) 0.4475(4) 0.0716(18) Uani 0.7 1 d . . P A 1
H30A^a H 0.520919 0.674538 0.435858 0.086 Uiso 0.7 1 calc R U P A 1
H30B^a H 0.480873 0.602869 0.492408 0.086 Uiso 0.7 1 calc R U P A 1
C30^b C 0.5491(12) 0.5584(11) 0.4198(8) 0.068(4) Uani 0.3 1 d . . P A 2
H30C^b H 0.602385 0.571201 0.383534 0.082 Uiso 0.3 1 calc R U P A 2
H30D^b H 0.555668 0.503732 0.441971 0.082 Uiso 0.3 1 calc R U P A 2
C31 C 0.2822(4) 0.6266(4) 0.5698(3) 0.0826(16) Uani 1 1 d . . . . .
H31A H 0.254575 0.676386 0.552813 0.099 Uiso 1 1 calc R U . . .
H31B H 0.225335 0.591279 0.597872 0.099 Uiso 1 1 calc R U . . .
C32^a C 0.3802(5) 0.4094(4) 0.5519(3) 0.0633(16) Uani 0.7 1 d . . P B 1
H32A^a H 0.333367 0.377071 0.586803 0.076 Uiso 0.7 1 calc R U P B 1
H32B^a H 0.387570 0.473328 0.559311 0.076 Uiso 0.7 1 calc R U P B 1
C32^b C 0.4345(11) 0.3669(11) 0.5305(9) 0.066(4) Uani 0.3 1 d . . P B 2
H32C^b H 0.415251 0.309723 0.553173 0.079 Uiso 0.3 1 calc R U P B 2
H32D^b H 0.500047 0.369565 0.503892 0.079 Uiso 0.3 1 calc R U P B 2
C33 C 0.1617(5) 0.1863(5) 0.1781(3) 0.0902(17) Uani 1 1 d . . . . .
C34 C 0.4284(5) 0.7125(4) 0.0952(3) 0.0809(14) Uani 1 1 d . . . . .
C35 C -0.0808(3) 0.5189(4) 0.2785(3) 0.0714(13) Uani 1 1 d . . . . .
C36 C -0.1245(4) 0.0968(3) 0.4653(3) 0.0789(14) Uani 1 1 d . . . . .
C37 C -0.0004(5) 0.1086(5) 0.1104(3) 0.0896(17) Uani 1 1 d . . . . .
C38 C -0.0965(5) 0.1187(6) 0.0897(4) 0.118(2) Uani 1 1 d . . . . .
H38 H -0.110731 0.175595 0.090599 0.141 Uiso 1 1 calc R U . . .
C39 C -0.1783(6) 0.0447(7) 0.0663(4) 0.126(3) Uani 1 1 d . . . . .
H39 H -0.247324 0.053433 0.053619 0.152 Uiso 1 1 calc R U . . .
C40 C -0.1626(8) -0.0333(6) 0.0615(5) 0.133(3) Uani 1 1 d . . . . .
C41 C -0.0692(12) -0.0421(7) 0.0881(9) 0.236(9) Uani 1 1 d . . . . .
H41 H -0.055893 -0.099201 0.090251 0.283 Uiso 1 1 calc R U . . .
C42 C 0.0082(10) 0.0282(7) 0.1124(7) 0.191(6) Uani 1 1 d . . . . .
H42 H 0.072389 0.017373 0.131925 0.229 Uiso 1 1 calc R U . . .
C43 C 0.4094(4) 0.7695(4) -0.0194(3) 0.0793(14) Uani 1 1 d . . . . .
C44 C 0.5054(5) 0.7611(4) -0.0450(3) 0.0841(15) Uani 1 1 d . . . . .
H44 H 0.557071 0.742934 -0.016990 0.101 Uiso 1 1 calc R U . . .
C45 C 0.5267(6) 0.7792(5) -0.1115(3) 0.0956(17) Uani 1 1 d . . . . .
H45 H 0.594121 0.774310 -0.128771 0.115 Uiso 1 1 calc R U . . .
C46 C 0.4521(5) 0.8045(5) -0.1542(3) 0.0942(17) Uani 1 1 d . . . . .
C47 C 0.3585(6) 0.8111(5) -0.1272(3) 0.0992(19) Uani 1 1 d . . . . .
H47 H 0.306317 0.828393 -0.155312 0.119 Uiso 1 1 calc R U . . .
C48 C 0.3342(5) 0.7940(5) -0.0611(3) 0.0975(18) Uani 1 1 d . . . . .
H48 H 0.266572 0.799030 -0.044267 0.117 Uiso 1 1 calc R U . . .
C49 C -0.2135(4) 0.4968(4) 0.1818(3) 0.0825(15) Uani 1 1 d . . . . .
C50 C -0.2248(4) 0.5780(5) 0.1721(3) 0.0918(17) Uani 1 1 d . . . . .
H50 H -0.199126 0.622332 0.205986 0.110 Uiso 1 1 calc R U . . .
C51 C -0.2733(4) 0.5993(5) 0.1135(3) 0.0954(17) Uani 1 1 d . . . . .
H51 H -0.281328 0.657739 0.108639 0.114 Uiso 1 1 calc R U . . .
C52 C -0.3094(6) 0.5394(5) 0.0631(4) 0.110(2) Uani 1 1 d . . . . .
C53 C -0.3034(13) 0.4580(6) 0.0748(5) 0.206(7) Uani 1 1 d . . . . .
H53 H -0.329529 0.413813 0.040940 0.247 Uiso 1 1 calc R U . . .
C54 C -0.2599(10) 0.4341(6) 0.1349(5) 0.173(5) Uani 1 1 d . . . . .
H54 H -0.263017 0.373980 0.142922 0.208 Uiso 1 1 calc R U . . .
C55 C -0.3041(4) 0.0008(3) 0.4319(3) 0.0762(14) Uani 1 1 d . . . . .
C56 C -0.3578(5) 0.0649(4) 0.4172(5) 0.132(3) Uani 1 1 d . . . . .
H56 H -0.319169 0.124776 0.417519 0.158 Uiso 1 1 calc R U . . .
C57 C -0.4661(5) 0.0434(5) 0.4020(6) 0.150(4) Uani 1 1 d . . . . .
H57 H -0.501459 0.089066 0.392572 0.180 Uiso 1 1 calc R U . . .
C58 C -0.5252(4) -0.0421(4) 0.4000(4) 0.109(2) Uani 1 1 d . . . . .
C59 C -0.4703(5) -0.1060(4) 0.4111(4) 0.107(2) Uani 1 1 d . . . . .
H59 H -0.508437 -0.166029 0.408360 0.128 Uiso 1 1 calc R U . . .
C60 C -0.3601(4) -0.0849(3) 0.4262(3) 0.0886(17) Uani 1 1 d . . . . .
H60 H -0.323405 -0.130528 0.432596 0.106 Uiso 1 1 calc R U . . .
C61 C -0.2539(10) -0.1113(7) 0.0359(7) 0.194(6) Uani 1 1 d . . . . .
H61A H -0.319396 -0.090864 0.025692 0.291 Uiso 1 1 d R U . . .
H61B H -0.269264 -0.156068 0.070394 0.291 Uiso 1 1 d R U . . .
H61C H -0.230416 -0.136610 -0.005103 0.291 Uiso 1 1 d R U . . .
C62 C 0.4735(8) 0.8225(6) -0.2283(3) 0.124(3) Uani 1 1 d . . . . .
H62A H 0.460998 0.766506 -0.253775 0.186 Uiso 1 1 d R U . . .
H62B H 0.548469 0.855430 -0.233632 0.186 Uiso 1 1 d R U . . .
H62C H 0.424209 0.857034 -0.245365 0.186 Uiso 1 1 d R U . . .
C63 C -0.3590(10) 0.5668(7) -0.0006(5) 0.161(4) Uani 1 1 d . . . . .
H63A H -0.354790 0.524985 -0.037379 0.241 Uiso 1 1 d R U . . .
H63B H -0.318804 0.625804 -0.012334 0.241 Uiso 1 1 d R U . . .
H63C H -0.434875 0.567127 0.006505 0.241 Uiso 1 1 d R U . . .
C64 C -0.6461(5) -0.0640(6) 0.3807(6) 0.139(3) Uani 1 1 d . . . . .
H64A H -0.666613 -0.011187 0.364851 0.208 Uiso 1 1 d R U . . .
H64B H -0.687640 -0.085306 0.420563 0.208 Uiso 1 1 d R U . . .
H64C H -0.661441 -0.109750 0.345019 0.208 Uiso 1 1 d R U . . .
N1 N 0.2232(3) 0.2674(3) 0.1898(2) 0.0827(12) Uani 1 1 d . . . . .
H1 H 0.214674 0.308441 0.162029 0.099 Uiso 1 1 calc R U . . .
N2 N 0.0805(4) 0.1834(4) 0.1320(3) 0.0954(15) Uani 1 1 d . . . . .
H2A H 0.077925 0.233540 0.113636 0.114 Uiso 1 1 calc R U . . .
N3 N 0.3800(4) 0.7133(4) 0.1564(3) 0.0941(14) Uani 1 1 d . . . . .
H3 H 0.330242 0.743681 0.159236 0.113 Uiso 1 1 calc R U . . .
N4 N 0.3787(4) 0.7531(4) 0.0480(3) 0.0948(14) Uani 1 1 d . . . . .
H4A H 0.321538 0.770948 0.061077 0.114 Uiso 1 1 calc R U . . .
N5 N -0.0447(3) 0.4718(3) 0.3258(2) 0.0699(10) Uani 1 1 d . . . . .
H5 H -0.080286 0.416462 0.328506 0.084 Uiso 1 1 calc R U . . .
N6 N -0.1654(3) 0.4688(3) 0.2394(2) 0.0822(12) Uani 1 1 d . . . . .
H6 H -0.191697 0.414305 0.251626 0.099 Uiso 1 1 calc R U . . .
N7 N -0.0186(3) 0.0966(2) 0.4588(2) 0.0675(10) Uani 1 1 d . . . . .
H7 H -0.003403 0.046312 0.447267 0.081 Uiso 1 1 calc R U . . .
N8 N -0.1917(3) 0.0170(3) 0.4443(2) 0.0751(11) Uani 1 1 d . . . . .
H8A H -0.161410 -0.027572 0.438105 0.090 Uiso 1 1 calc R U . . .
O1 O 0.5417(2) 0.3787(2) 0.39119(15) 0.0606(7) Uani 1 1 d . . . . .
O2 O 0.4422(2) 0.5506(2) 0.39389(16) 0.0695(8) Uani 1 1 d . . . . .
O3 O 0.2971(2) 0.57385(19) 0.51410(15) 0.0596(7) Uani 1 1 d . . . . .
O4 O 0.3375(2) 0.3810(2) 0.48472(16) 0.0659(8) Uani 1 1 d . . . . .
O5 O 0.1753(6) 0.1220(4) 0.2048(4) 0.173(3) Uani 1 1 d . . . . .
O6 O 0.5047(4) 0.6821(4) 0.0852(2) 0.1208(17) Uani 1 1 d . . . . .
O7 O -0.0466(3) 0.5962(3) 0.2718(2) 0.0930(12) Uani 1 1 d . . . . .
O8 O -0.1580(3) 0.1585(3) 0.4843(4) 0.143(2) Uani 1 1 d . . . . .
S_1^a S -0.10096(19) 0.23985(16) 0.25978(11) 0.0960(7) Uani 0.75 1 d . . P C 1
S_1^b S -0.1081(5) 0.2155(5) 0.3330(3) 0.0908(16) Uani 0.25 1 d . . P C 2
O_1 O -0.1679(3) 0.2941(3) 0.2919(2) 0.0923(12) Uani 1 1 d . . . . .
C1_1 C -0.1527(8) 0.1291(6) 0.2772(6) 0.150(4) Uani 1 1 d . . . . .
H1A_1 H -0.187772 0.124570 0.320875 0.225 Uiso 1 1 d R U . C .
H1B_1 H -0.093698 0.098677 0.278474 0.225 Uiso 1 1 d R U . . .
H1C_1 H -0.205726 0.102037 0.241837 0.225 Uiso 1 1 d R U . . .
C2_1 C 0.0199(5) 0.2554(6) 0.3105(4) 0.117(2) Uani 1 1 d . . . . .
H2A_1 H 0.067004 0.313204 0.301990 0.176 Uiso 1 1 d R U . C .
H2B_1 H 0.057586 0.209383 0.299217 0.176 Uiso 1 1 d R U . . .
H2C_1 H 0.001320 0.252255 0.358222 0.176 Uiso 1 1 d R U . . .
S_2 S 0.07687(17) 0.77170(17) 0.08506(12) 0.0890(7) Uani 0.65 1 d . . P . .
O_2 O 0.1517(5) 0.7248(6) 0.0556(3) 0.120(3) Uani 0.65 1 d . . P . .
C1_2 C 0.0439(9) 0.7266(9) 0.1633(5) 0.116(4) Uani 0.65 1 d . . P . .
H1A_2 H 0.007493 0.664186 0.157398 0.174 Uiso 0.65 1 d R U P . .
H1B_2 H -0.004333 0.757817 0.185890 0.174 Uiso 0.65 1 d R U P . .
H1C_2 H 0.110111 0.732366 0.190863 0.174 Uiso 0.65 1 d R U P . .
C2_2 C -0.0516(8) 0.7241(10) 0.0440(6) 0.126(4) Uani 0.65 1 d . . P . .
H2A_2 H -0.043393 0.725412 -0.005002 0.189 Uiso 0.65 1 d R U P . .
H2B_2 H -0.104195 0.757874 0.056857 0.189 Uiso 0.65 1 d R U P . .
H2C_2 H -0.077148 0.663102 0.057707 0.189 Uiso 0.65 1 d R U P . .
S_3 S 0.35014(19) 0.95114(16) 0.18051(14) 0.0828(6) Uani 0.6 1 d . . P . .
O_3 O 0.2825(4) 0.8600(4) 0.1884(3) 0.0737(14) Uani 0.6 1 d . . P . .
C1_3 C 0.3355(14) 0.9742(9) 0.1058(10) 0.154(6) Uani 0.6 1 d . . P . .
H1A_3 H 0.404542 0.981495 0.083069 0.231 Uiso 0.6 1 d R U P . .
H1B_3 H 0.311490 1.029194 0.104232 0.231 Uiso 0.6 1 d R U P . .
H1C_3 H 0.281196 0.926864 0.083121 0.231 Uiso 0.6 1 d R U P . .
C2_3 C 0.4812(10) 0.9422(9) 0.1798(9) 0.129(5) Uani 0.6 1 d . . P . .
H2A_3 H 0.494949 0.906713 0.217603 0.194 Uiso 0.6 1 d R U P . .
H2B_3 H 0.529465 1.001059 0.184170 0.194 Uiso 0.6 1 d R U P . .
H2C_3 H 0.494432 0.913997 0.137309 0.194 Uiso 0.6 1 d R U P . .
S_4 S 0.0598(2) -0.0888(2) 0.35101(17) 0.1334(13) Uani 0.75 1 d . . P . .
O_4 O -0.0351(4) -0.0579(4) 0.3731(3) 0.0952(16) Uani 0.75 1 d . . P . .
C1_4 C 0.0757(9) -0.0630(7) 0.2696(8) 0.140(5) Uani 0.75 1 d . . P . .
H1A_4 H 0.007264 -0.085537 0.244564 0.210 Uiso 0.75 1 d R U P . .
H1B_4 H 0.131611 -0.089358 0.250681 0.210 Uiso 0.75 1 d R U P . .
H1C_4 H 0.097621 0.001104 0.266085 0.210 Uiso 0.75 1 d R U P . .
C2_4 C 0.0299(18) -0.2023(8) 0.3383(5) 0.200(9) Uani 0.75 1 d . . P . .
H2A_4 H 0.031151 -0.230762 0.381691 0.300 Uiso 0.75 1 d R U P . .
H2B_4 H 0.082724 -0.219133 0.308611 0.300 Uiso 0.75 1 d R U P . .
H2C_4 H -0.042533 -0.221113 0.317355 0.300 Uiso 0.75 1 d R U P . .
S_5^a S 0.7170(3) 0.8080(3) 0.2197(2) 0.1239(12) Uani 0.6 1 d . . P D 1
C1_5^a C 0.7499(16) 0.9293(12) 0.2496(10) 0.145(6) Uani 0.6 1 d . . P D 1
H1A_5^a H 0.685836 0.952767 0.242575 0.217 Uiso 0.6 1 d R U P D 1
H1B_5^a H 0.809464 0.962474 0.223186 0.217 Uiso 0.6 1 d R U P D 1
H1C_5^a H 0.771129 0.934627 0.297519 0.217 Uiso 0.6 1 d R U P D 1
S_5^b S 0.7604(15) 0.8510(19) 0.2648(10) 0.228(12) Uani 0.2 1 d . . P D 2
C1_5^b C 0.629(5) 0.860(4) 0.253(4) 0.20(3) Uani 0.2 1 d . . P D 2
H1A_5^b H 0.591051 0.804535 0.230661 0.293 Uiso 0.2 1 d R U P D 2
H1B_5^b H 0.631049 0.908539 0.222078 0.293 Uiso 0.2 1 d R U P D 2
H1C_5^b H 0.590742 0.870128 0.293613 0.293 Uiso 0.2 1 d R U P D 2
O_5 O 0.8280(6) 0.7996(5) 0.1983(4) 0.123(2) Uani 0.8 1 d . . P . .
C2_5 C 0.6997(13) 0.7570(10) 0.3010(8) 0.202(8) Uani 0.8 1 d . . P . .
H2A_5 H 0.727273 0.703591 0.299935 0.304 Uiso 0.8 1 d R U P D .
H2B_5 H 0.622573 0.741564 0.311301 0.304 Uiso 0.8 1 d R U P . .
H2C_5 H 0.739382 0.798077 0.335883 0.304 Uiso 0.8 1 d R U P . .
S_6^a S 0.0516(4) 0.4438(5) 0.1486(3) 0.1062(16) Uani 0.4 1 d . . P E 1
O_6^a O 0.0976(18) 0.3770(13) 0.1115(15) 0.141(10) Uani 0.4 1 d . . P E 1
C1_6^a C 0.017(2) 0.4771(17) 0.0799(12) 0.144(8) Uani 0.4 1 d . . P E 1
H1A_6^a H 0.076810 0.482601 0.048696 0.215 Uiso 0.4 1 d R U P E 1
H1B_6^a H -0.000443 0.534445 0.086249 0.215 Uiso 0.4 1 d R U P E 1
H1C_6^a H -0.046607 0.434444 0.061200 0.215 Uiso 0.4 1 d R U P E 1
C2_6^a C 0.166(3) 0.520(2) 0.181(3) 0.130(16) Uani 0.4 1 d . . P E 1
H2A_6^a H 0.188473 0.500286 0.224351 0.194 Uiso 0.4 1 d R U P E 1
H2B_6^a H 0.150521 0.577615 0.186611 0.194 Uiso 0.4 1 d R U P E 1
H2C_6^a H 0.225112 0.523432 0.148936 0.194 Uiso 0.4 1 d R U P E 1
S_6^b S 0.0981(5) 0.4544(6) 0.1113(5) 0.149(3) Uani 0.4 1 d . . P F 2
O_6^b O 0.135(2) 0.3636(16) 0.1059(10) 0.125(8) Uani 0.4 1 d . . P F 2
C1_6^b C 0.144(3) 0.488(3) 0.195(2) 0.136(14) Uani 0.4 1 d . . P F 2
H1D_6^b H 0.207376 0.465346 0.206724 0.204 Uiso 0.4 1 d R U P F 2
H1E_6^b H 0.086469 0.466331 0.226689 0.204 Uiso 0.4 1 d R U P F 2
H1F_6^b H 0.163773 0.552240 0.196758 0.204 Uiso 0.4 1 d R U P F 2
C2_6^b C 0.1998(13) 0.498(2) 0.1001(15) 0.23(2) Uani 0.4 1 d . . P F 2
H2D_6^b H 0.245455 0.463509 0.121745 0.352 Uiso 0.4 1 d R U P F 2
H2E_6^b H 0.217222 0.557790 0.119624 0.352 Uiso 0.4 1 d R U P F 2
H2F_6^b H 0.212935 0.500091 0.051614 0.352 Uiso 0.4 1 d R U P F 2


_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
C1 C6 1.401(6) . ?
C1 C2 1.419(6) . ?
C1 C28 1.490(7) . ?
C2 C3 1.388(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(8) . ?
C3 N1 1.421(6) . ?
C4 C5 1.405(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(7) . ?
C5 C25 1.527(7) . ?
C6 O1 1.384(5) . ?
C7 C8 1.379(8) . ?
C7 C12 1.395(7) . ?
C7 C25 1.526(8) . ?
C8 C9 1.406(8) . ?
C8 H8 0.9500 . ?
C9 N3 1.398(7) . ?
C9 C10 1.405(8) . ?
C10 C11 1.373(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(7) . ?
C11 C26 1.518(7) . ?
C12 O2 1.367(6) . ?
C13 C18 1.380(7) . ?
C13 C14 1.404(6) . ?
C13 C26 1.509(6) . ?
C14 C15 1.395(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.365(7) . ?
C15 N5 1.424(5) . ?
C16 C17 1.400(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.413(6) . ?
C17 C27 1.497(7) . ?
C18 O3 1.389(5) . ?
C19 C20 1.389(5) . ?
C19 C24 1.408(6) . ?
C19 C27 1.516(6) . ?
C20 C21 1.394(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(6) . ?
C21 N7 1.410(5) . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(6) . ?
C23 C28 1.509(6) . ?
C24 O4 1.367(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31_$1 1.364(7) 2_666 ?
C29 O1 1.390(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30^a C32^a_$1 1.470(9) 2_666 ?
C30^a O2 1.546(9) . ?
C30^a H30A^a 0.9900 . ?
C30^a H30B^a 0.9900 . ?
C30^b O2 1.422(15) . ?
C30^b C32^b_$1 1.49(2) 2_666 ?
C30^b H30C^b 0.9900 . ?
C30^b H30D^b 0.9900 . ?
C31 O3 1.409(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32^a O4 1.450(7) . ?
C32^a H32A^a 0.9900 . ?
C32^a H32B^a 0.9900 . ?
C32^b O4 1.579(16) . ?
C32^b H32C^b 0.9900 . ?
C32^b H32D^b 0.9900 . ?
C33 O5 1.195(8) . ?
C33 N1 1.337(8) . ?
C33 N2 1.358(7) . ?
C34 O6 1.195(7) . ?
C34 N4 1.369(8) . ?
C34 N3 1.375(8) . ?
C35 O7 1.196(6) . ?
C35 N5 1.346(7) . ?
C35 N6 1.385(6) . ?
C36 O8 1.202(7) . ?
C36 N7 1.358(6) . ?
C36 N8 1.387(6) . ?
C37 C42 1.290(11) . ?
C37 C38 1.327(9) . ?
C37 N2 1.417(8) . ?
C38 C39 1.424(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.286(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.329(13) . ?
C40 C61 1.541(11) . ?
C41 C42 1.363(13) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.365(8) . ?
C43 C48 1.380(8) . ?
C43 N4 1.414(7) . ?
C44 C45 1.376(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.341(9) . ?
C46 C62 1.521(9) . ?
C47 C48 1.371(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.330(9) . ?
C49 C54 1.355(9) . ?
C49 N6 1.413(8) . ?
C50 C51 1.391(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.351(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.319(12) . ?
C52 C63 1.518(11) . ?
C53 C54 1.401(12) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.364(7) . ?
C55 C56 1.373(9) . ?
C55 N8 1.409(6) . ?
C56 C57 1.365(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.371(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.367(9) . ?
C58 C64 1.534(8) . ?
C59 C60 1.389(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2A 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8A 0.8800 . ?
S_1^a O_1 1.481(5) . ?
S_1^a C1_1 1.746(10) . ?
S_1^a C2_1 1.786(7) . ?
S_1^b C2_1 1.674(10) . ?
S_1^b C1_1 1.710(12) . ?
S_1^b O_1 1.795(8) . ?
S_1^b H1A_1 1.5503 . ?
S_1^b H2C_1 1.4499 . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
S_2 O_2 1.458(8) . ?
S_2 C1_2 1.738(11) . ?
S_2 C2_2 1.799(10) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
S_3 O_3 1.495(6) . ?
S_3 C1_3 1.551(19) . ?
S_3 C2_3 1.707(14) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
S_4 O_4 1.475(6) . ?
S_4 C1_4 1.679(15) . ?
S_4 C2_4 1.739(12) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 H2A_4 0.9801 . ?
C2_4 H2B_4 0.9805 . ?
C2_4 H2C_4 0.9795 . ?
S_5^a O_5 1.518(8) . ?
S_5^a C2_5 1.810(16) . ?
S_5^a C1_5^a 1.922(17) . ?
C1_5^a H1A_5^a 0.9800 . ?
C1_5^a H1B_5^a 0.9800 . ?
C1_5^a H1C_5^a 0.9800 . ?
S_5^b C2_5 1.68(3) . ?
S_5^b C1_5^b 1.72(7) . ?
S_5^b O_5 1.86(2) . ?
S_5^b H2C_5 1.6459 . ?
C1_5^b H1A_5^b 0.9800 . ?
C1_5^b H1B_5^b 0.9800 . ?
C1_5^b H1C_5^b 0.9800 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
S_6^a O_6^a 1.50(3) . ?
S_6^a C1_6^a 1.56(2) . ?
S_6^a C2_6^a 1.75(3) . ?
C1_6^a H1A_6^a 0.9800 . ?
C1_6^a H1B_6^a 0.9800 . ?
C1_6^a H1C_6^a 0.9800 . ?
C2_6^a H2A_6^a 0.9800 . ?
C2_6^a H2B_6^a 0.9800 . ?
C2_6^a H2C_6^a 0.9800 . ?
S_6^b C2_6^b 1.34(2) . ?
S_6^b O_6^b 1.60(2) . ?
S_6^b C1_6^b 1.77(4) . ?
C1_6^b C2_6^b 2.02(6) . ?
C1_6^b H1D_6^b 0.9800 . ?
C1_6^b H1E_6^b 0.9800 . ?
C1_6^b H1F_6^b 0.9800 . ?
C2_6^b H2D_6^b 0.9800 . ?
C2_6^b H2E_6^b 0.9800 . ?
C2_6^b H2F_6^b 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
C6 C1 C2 118.4(5) . . ?
C6 C1 C28 123.9(4) . . ?
C2 C1 C28 117.5(4) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 N1 122.7(5) . . ?
C4 C3 N1 117.1(5) . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 C25 123.8(4) . . ?
C4 C5 C25 117.2(5) . . ?
C5 C6 O1 119.1(4) . . ?
C5 C6 C1 121.5(4) . . ?
O1 C6 C1 119.4(4) . . ?
C8 C7 C12 119.8(5) . . ?
C8 C7 C25 119.9(5) . . ?
C12 C7 C25 120.2(5) . . ?
C7 C8 C9 120.0(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N3 C9 C10 115.7(5) . . ?
N3 C9 C8 124.6(5) . . ?
C10 C9 C8 119.5(5) . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.5(5) . . ?
C10 C11 C26 119.1(5) . . ?
C12 C11 C26 121.4(5) . . ?
O2 C12 C7 118.5(4) . . ?
O2 C12 C11 120.8(4) . . ?
C7 C12 C11 120.6(5) . . ?
C18 C13 C14 119.6(4) . . ?
C18 C13 C26 122.1(4) . . ?
C14 C13 C26 118.2(4) . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 N5 117.3(4) . . ?
C14 C15 N5 123.1(5) . . ?
C15 C16 C17 122.7(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 116.9(4) . . ?
C16 C17 C27 119.8(4) . . ?
C18 C17 C27 123.2(4) . . ?
C13 C18 O3 119.5(3) . . ?
C13 C18 C17 121.3(4) . . ?
O3 C18 C17 119.1(4) . . ?
C20 C19 C24 118.6(4) . . ?
C20 C19 C27 120.4(4) . . ?
C24 C19 C27 121.0(4) . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 N7 124.2(4) . . ?
C22 C21 N7 116.6(4) . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 118.0(4) . . ?
C22 C23 C28 122.0(4) . . ?
C24 C23 C28 119.7(4) . . ?
O4 C24 C23 118.9(4) . . ?
O4 C24 C19 119.3(4) . . ?
C23 C24 C19 121.4(4) . . ?
C7 C25 C5 112.0(4) . . ?
C7 C25 H25A 109.2 . . ?
C5 C25 H25A 109.2 . . ?
C7 C25 H25B 109.2 . . ?
C5 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C13 C26 C11 110.8(4) . . ?
C13 C26 H26A 109.5 . . ?
C11 C26 H26A 109.5 . . ?
C13 C26 H26B 109.5 . . ?
C11 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C17 C27 C19 111.1(4) . . ?
C17 C27 H27A 109.4 . . ?
C19 C27 H27A 109.4 . . ?
C17 C27 H27B 109.4 . . ?
C19 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C1 C28 C23 111.0(4) . . ?
C1 C28 H28A 109.4 . . ?
C23 C28 H28A 109.4 . . ?
C1 C28 H28B 109.4 . . ?
C23 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C31 C29 O1 119.3(5) 2_666 . ?
C31 C29 H29A 107.5 2_666 . ?
O1 C29 H29A 107.5 . . ?
C31 C29 H29B 107.5 2_666 . ?
O1 C29 H29B 107.5 . . ?
H29A C29 H29B 107.0 . . ?
C32^a C30^a O2 106.8(5) 2_666 . ?
C32^a C30^a H30A^a 110.4 2_666 . ?
O2 C30^a H30A^a 110.4 . . ?
C32^a C30^a H30B^a 110.4 2_666 . ?
O2 C30^a H30B^a 110.4 . . ?
H30A^a C30^a H30B^a 108.6 . . ?
O2 C30^b C32^b_$1 103.9(11) . 2_666 ?
O2 C30^b H30C^b 111.0 . . ?
C32^b C30^b H30C^b 111.0 2_666 . ?
O2 C30^b H30D^b 111.0 . . ?
C32^b C30^b H30D^b 111.0 2_666 . ?
H30C^b C30^b H30D^b 109.0 . . ?
C29 C31 O3 116.7(4) 2_666 . ?
C29 C31 H31A 108.1 2_666 . ?
O3 C31 H31A 108.1 . . ?
C29 C31 H31B 108.1 2_666 . ?
O3 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
O4 C32^a C30^a_$1 102.9(5) . 2_666 ?
O4 C32^a H32A^a 111.2 . . ?
C30^a C32^a H32A^a 111.2 2_666 . ?
O4 C32^a H32B^a 111.2 . . ?
C30^a C32^a H32B^a 111.2 2_666 . ?
H32A^a C32^a H32B^a 109.1 . . ?
C30^b C32^b O4 102.8(12) 2_666 . ?
C30^b C32^b H32C^b 111.2 2_666 . ?
O4 C32^b H32C^b 111.2 . . ?
C30^b C32^b H32D^b 111.2 2_666 . ?
O4 C32^b H32D^b 111.2 . . ?
H32C^b C32^b H32D^b 109.1 . . ?
O5 C33 N1 124.4(5) . . ?
O5 C33 N2 122.3(6) . . ?
N1 C33 N2 113.2(6) . . ?
O6 C34 N4 125.1(6) . . ?
O6 C34 N3 124.4(6) . . ?
N4 C34 N3 110.5(5) . . ?
O7 C35 N5 124.3(4) . . ?
O7 C35 N6 123.1(5) . . ?
N5 C35 N6 112.6(5) . . ?
O8 C36 N7 125.4(4) . . ?
O8 C36 N8 123.0(5) . . ?
N7 C36 N8 111.6(4) . . ?
C42 C37 C38 115.1(7) . . ?
C42 C37 N2 125.3(6) . . ?
C38 C37 N2 119.4(7) . . ?
C37 C38 C39 120.5(8) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 122.7(7) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C41 114.9(8) . . ?
C39 C40 C61 120.7(9) . . ?
C41 C40 C61 123.9(9) . . ?
C40 C41 C42 122.2(10) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C41 123.9(9) . . ?
C37 C42 H42 118.0 . . ?
C41 C42 H42 118.0 . . ?
C44 C43 C48 119.6(5) . . ?
C44 C43 N4 124.6(5) . . ?
C48 C43 N4 115.9(5) . . ?
C43 C44 C45 119.4(6) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 121.8(6) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C47 C46 C45 116.7(6) . . ?
C47 C46 C62 121.0(7) . . ?
C45 C46 C62 122.3(6) . . ?
C46 C47 C48 123.3(7) . . ?
C46 C47 H47 118.3 . . ?
C48 C47 H47 118.3 . . ?
C47 C48 C43 119.1(6) . . ?
C47 C48 H48 120.4 . . ?
C43 C48 H48 120.4 . . ?
C50 C49 C54 117.2(7) . . ?
C50 C49 N6 125.4(5) . . ?
C54 C49 N6 117.2(7) . . ?
C49 C50 C51 121.2(6) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 121.9(7) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C53 C52 C51 116.3(7) . . ?
C53 C52 C63 123.9(7) . . ?
C51 C52 C63 119.8(7) . . ?
C52 C53 C54 122.7(8) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C49 C54 C53 120.1(8) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C60 C55 C56 118.2(5) . . ?
C60 C55 N8 117.1(5) . . ?
C56 C55 N8 124.2(5) . . ?
C57 C56 C55 120.8(6) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 121.8(7) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C59 C58 C57 117.2(5) . . ?
C59 C58 C64 122.2(6) . . ?
C57 C58 C64 120.4(7) . . ?
C58 C59 C60 121.4(5) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C55 C60 C59 120.4(5) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C40 C61 H61A 109.9 . . ?
C40 C61 H61B 109.7 . . ?
H61A C61 H61B 109.5 . . ?
C40 C61 H61C 108.8 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C46 C62 H62A 109.3 . . ?
C46 C62 H62B 110.0 . . ?
H62A C62 H62B 109.5 . . ?
C46 C62 H62C 109.1 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52 C63 H63A 109.1 . . ?
C52 C63 H63B 109.3 . . ?
H63A C63 H63B 109.5 . . ?
C52 C63 H63C 110.0 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C58 C64 H64A 109.9 . . ?
C58 C64 H64B 108.8 . . ?
H64A C64 H64B 109.5 . . ?
C58 C64 H64C 109.7 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C33 N1 C3 125.8(5) . . ?
C33 N1 H1 117.1 . . ?
C3 N1 H1 117.1 . . ?
C33 N2 C37 127.2(6) . . ?
C33 N2 H2A 116.4 . . ?
C37 N2 H2A 116.4 . . ?
C34 N3 C9 127.2(5) . . ?
C34 N3 H3 116.4 . . ?
C9 N3 H3 116.4 . . ?
C34 N4 C43 126.9(5) . . ?
C34 N4 H4A 116.6 . . ?
C43 N4 H4A 116.6 . . ?
C35 N5 C15 127.7(4) . . ?
C35 N5 H5 116.2 . . ?
C15 N5 H5 116.2 . . ?
C35 N6 C49 126.2(5) . . ?
C35 N6 H6 116.9 . . ?
C49 N6 H6 116.9 . . ?
C36 N7 C21 125.4(4) . . ?
C36 N7 H7 117.3 . . ?
C21 N7 H7 117.3 . . ?
C36 N8 C55 125.8(4) . . ?
C36 N8 H8A 117.1 . . ?
C55 N8 H8A 117.1 . . ?
C6 O1 C29 118.2(3) . . ?
C12 O2 C30^b 118.3(8) . . ?
C12 O2 C30^a 113.2(4) . . ?
C18 O3 C31 118.1(3) . . ?
C24 O4 C32^a 115.3(4) . . ?
C24 O4 C32^b 113.8(6) . . ?
O_1 S_1^a C1_1 109.8(4) . . ?
O_1 S_1^a C2_1 106.4(3) . . ?
C1_1 S_1^a C2_1 97.0(4) . . ?
C2_1 S_1^b C1_1 102.8(6) . . ?
C2_1 S_1^b O_1 98.2(5) . . ?
C1_1 S_1^b O_1 98.0(4) . . ?
C2_1 S_1^b H1A_1 132.3 . . ?
C1_1 S_1^b H1A_1 34.6 . . ?
O_1 S_1^b H1A_1 106.3 . . ?
C2_1 S_1^b H2C_1 35.7 . . ?
C1_1 S_1^b H2C_1 128.3 . . ?
O_1 S_1^b H2C_1 113.5 . . ?
H1A_1 S_1^b H2C_1 139.5 . . ?
S_1^b C1_1 H1A_1 63.8 . . ?
S_1^a C1_1 H1A_1 109.5 . . ?
S_1^b C1_1 H1B_1 102.8 . . ?
S_1^a C1_1 H1B_1 109.6 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
S_1^b C1_1 H1C_1 147.1 . . ?
S_1^a C1_1 H1C_1 109.3 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
S_1^b C2_1 H2A_1 137.1 . . ?
S_1^a C2_1 H2A_1 109.5 . . ?
S_1^b C2_1 H2B_1 113.2 . . ?
S_1^a C2_1 H2B_1 109.6 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
S_1^b C2_1 H2C_1 59.6 . . ?
S_1^a C2_1 H2C_1 109.4 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
O_2 S_2 C1_2 106.6(6) . . ?
O_2 S_2 C2_2 104.9(6) . . ?
C1_2 S_2 C2_2 96.3(5) . . ?
S_2 C1_2 H1A_2 109.6 . . ?
S_2 C1_2 H1B_2 109.4 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
S_2 C1_2 H1C_2 109.4 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
S_2 C2_2 H2A_2 109.5 . . ?
S_2 C2_2 H2B_2 109.6 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
S_2 C2_2 H2C_2 109.4 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
O_3 S_3 C1_3 106.2(6) . . ?
O_3 S_3 C2_3 106.1(5) . . ?
C1_3 S_3 C2_3 99.7(9) . . ?
S_3 C1_3 H1A_3 109.5 . . ?
S_3 C1_3 H1B_3 109.1 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
S_3 C1_3 H1C_3 109.7 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
S_3 C2_3 H2A_3 109.7 . . ?
S_3 C2_3 H2B_3 109.2 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
S_3 C2_3 H2C_3 109.6 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
O_4 S_4 C1_4 106.3(5) . . ?
O_4 S_4 C2_4 111.9(8) . . ?
C1_4 S_4 C2_4 96.6(5) . . ?
S_4 C1_4 H1A_4 109.6 . . ?
S_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
S_4 C1_4 H1C_4 109.3 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
S_4 C2_4 H2A_4 109.6 . . ?
S_4 C2_4 H2B_4 110.4 . . ?
H2A_4 C2_4 H2B_4 109.4 . . ?
S_4 C2_4 H2C_4 108.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
O_5 S_5^a C2_5 104.5(7) . . ?
O_5 S_5^a C1_5^a 100.4(7) . . ?
C2_5 S_5^a C1_5^a 98.9(8) . . ?
S_5^a C1_5^a H1A_5^a 109.1 . . ?
S_5^a C1_5^a H1B_5^a 109.0 . . ?
H1A_5^a C1_5^a H1B_5^a 109.5 . . ?
S_5^a C1_5^a H1C_5^a 110.4 . . ?
H1A_5^a C1_5^a H1C_5^a 109.5 . . ?
H1B_5^a C1_5^a H1C_5^a 109.5 . . ?
C2_5 S_5^b C1_5^b 83(3) . . ?
C2_5 S_5^b O_5 96.3(16) . . ?
C1_5^b S_5^b O_5 121(2) . . ?
C2_5 S_5^b H2C_5 34.3 . . ?
C1_5^b S_5^b H2C_5 95.8 . . ?
O_5 S_5^b H2C_5 116.0 . . ?
S_5^b C1_5^b H1A_5^b 105.1 . . ?
S_5^b C1_5^b H1B_5^b 107.0 . . ?
H1A_5^b C1_5^b H1B_5^b 109.5 . . ?
S_5^b C1_5^b H1C_5^b 116.2 . . ?
H1A_5^b C1_5^b H1C_5^b 109.5 . . ?
H1B_5^b C1_5^b H1C_5^b 109.5 . . ?
S_5^b C2_5 H2A_5 124.0 . . ?
S_5^a C2_5 H2A_5 109.6 . . ?
S_5^b C2_5 H2B_5 123.3 . . ?
S_5^a C2_5 H2B_5 109.2 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
S_5^b C2_5 H2C_5 71.1 . . ?
S_5^a C2_5 H2C_5 109.6 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
O_6^a S_6^a C1_6^a 89.8(14) . . ?
O_6^a S_6^a C2_6^a 103.4(15) . . ?
C1_6^a S_6^a C2_6^a 109(2) . . ?
S_6^a C1_6^a H1A_6^a 108.8 . . ?
S_6^a C1_6^a H1B_6^a 110.4 . . ?
H1A_6^a C1_6^a H1B_6^a 109.5 . . ?
S_6^a C1_6^a H1C_6^a 109.2 . . ?
H1A_6^a C1_6^a H1C_6^a 109.5 . . ?
H1B_6^a C1_6^a H1C_6^a 109.5 . . ?
S_6^a C2_6^a H2A_6^a 109.8 . . ?
S_6^a C2_6^a H2B_6^a 109.8 . . ?
H2A_6^a C2_6^a H2B_6^a 109.5 . . ?
S_6^a C2_6^a H2C_6^a 108.8 . . ?
H2A_6^a C2_6^a H2C_6^a 109.5 . . ?
H2B_6^a C2_6^a H2C_6^a 109.5 . . ?
C2_6^b S_6^b O_6^b 89.5(19) . . ?
C2_6^b S_6^b C1_6^b 79.6(18) . . ?
O_6^b S_6^b C1_6^b 99.6(16) . . ?
S_6^b C1_6^b C2_6^b 40.7(12) . . ?
S_6^b C1_6^b H1D_6^b 110.5 . . ?
C2_6^b C1_6^b H1D_6^b 86.7 . . ?
S_6^b C1_6^b H1E_6^b 110.4 . . ?
C2_6^b C1_6^b H1E_6^b 151.0 . . ?
H1D_6^b C1_6^b H1E_6^b 109.5 . . ?
S_6^b C1_6^b H1F_6^b 107.5 . . ?
C2_6^b C1_6^b H1F_6^b 86.0 . . ?
H1D_6^b C1_6^b H1F_6^b 109.5 . . ?
H1E_6^b C1_6^b H1F_6^b 109.5 . . ?
S_6^b C2_6^b C1_6^b 59.7(15) . . ?
S_6^b C2_6^b H2D_6^b 105.2 . . ?
C1_6^b C2_6^b H2D_6^b 77.8 . . ?
S_6^b C2_6^b H2E_6^b 112.7 . . ?
C1_6^b C2_6^b H2E_6^b 73.9 . . ?
H2D_6^b C2_6^b H2E_6^b 109.5 . . ?
S_6^b C2_6^b H2F_6^b 110.4 . . ?
C1_6^b C2_6^b H2F_6^b 169.6 . . ?
H2D_6^b C2_6^b H2F_6^b 109.5 . . ?
H2E_6^b C2_6^b H2F_6^b 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
C6 C1 C2 C3 -1.8(7) . . . . ?
C28 C1 C2 C3 173.7(4) . . . . ?
C1 C2 C3 C4 -3.1(7) . . . . ?
C1 C2 C3 N1 -179.2(4) . . . . ?
C2 C3 C4 C5 2.7(7) . . . . ?
N1 C3 C4 C5 179.1(4) . . . . ?
C3 C4 C5 C6 2.5(7) . . . . ?
C3 C4 C5 C25 -176.4(4) . . . . ?
C4 C5 C6 O1 175.4(4) . . . . ?
C25 C5 C6 O1 -5.8(6) . . . . ?
C4 C5 C6 C1 -7.5(6) . . . . ?
C25 C5 C6 C1 171.3(4) . . . . ?
C2 C1 C6 C5 7.1(6) . . . . ?
C28 C1 C6 C5 -168.0(4) . . . . ?
C2 C1 C6 O1 -175.8(4) . . . . ?
C28 C1 C6 O1 9.0(6) . . . . ?
C12 C7 C8 C9 0.1(7) . . . . ?
C25 C7 C8 C9 177.6(4) . . . . ?
C7 C8 C9 N3 -178.2(5) . . . . ?
C7 C8 C9 C10 -2.2(7) . . . . ?
N3 C9 C10 C11 177.3(4) . . . . ?
C8 C9 C10 C11 0.9(7) . . . . ?
C9 C10 C11 C12 2.4(7) . . . . ?
C9 C10 C11 C26 -175.1(4) . . . . ?
C8 C7 C12 O2 178.7(4) . . . . ?
C25 C7 C12 O2 1.3(6) . . . . ?
C8 C7 C12 C11 3.2(6) . . . . ?
C25 C7 C12 C11 -174.2(4) . . . . ?
C10 C11 C12 O2 -179.9(4) . . . . ?
C26 C11 C12 O2 -2.5(6) . . . . ?
C10 C11 C12 C7 -4.5(6) . . . . ?
C26 C11 C12 C7 173.0(4) . . . . ?
C18 C13 C14 C15 -1.2(6) . . . . ?
C26 C13 C14 C15 175.1(4) . . . . ?
C13 C14 C15 C16 -2.8(6) . . . . ?
C13 C14 C15 N5 -179.1(4) . . . . ?
C14 C15 C16 C17 3.1(6) . . . . ?
N5 C15 C16 C17 179.6(4) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C15 C16 C17 C27 -176.3(4) . . . . ?
C14 C13 C18 O3 -178.8(4) . . . . ?
C26 C13 C18 O3 5.1(6) . . . . ?
C14 C13 C18 C17 5.0(6) . . . . ?
C26 C13 C18 C17 -171.1(4) . . . . ?
C16 C17 C18 C13 -4.7(6) . . . . ?
C27 C17 C18 C13 172.1(4) . . . . ?
C16 C17 C18 O3 179.1(3) . . . . ?
C27 C17 C18 O3 -4.0(6) . . . . ?
C24 C19 C20 C21 -1.8(7) . . . . ?
C27 C19 C20 C21 175.2(4) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
C19 C20 C21 N7 -177.5(4) . . . . ?
C20 C21 C22 C23 1.0(7) . . . . ?
N7 C21 C22 C23 178.3(4) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C21 C22 C23 C28 -173.1(4) . . . . ?
C22 C23 C24 O4 -176.5(4) . . . . ?
C28 C23 C24 O4 -2.6(7) . . . . ?
C22 C23 C24 C19 -3.0(7) . . . . ?
C28 C23 C24 C19 170.9(4) . . . . ?
C20 C19 C24 O4 177.0(4) . . . . ?
C27 C19 C24 O4 0.0(7) . . . . ?
C20 C19 C24 C23 3.6(7) . . . . ?
C27 C19 C24 C23 -173.4(4) . . . . ?
C8 C7 C25 C5 -106.9(5) . . . . ?
C12 C7 C25 C5 70.5(6) . . . . ?
C6 C5 C25 C7 -115.9(5) . . . . ?
C4 C5 C25 C7 62.9(6) . . . . ?
C18 C13 C26 C11 111.6(5) . . . . ?
C14 C13 C26 C11 -64.6(5) . . . . ?
C10 C11 C26 C13 107.1(5) . . . . ?
C12 C11 C26 C13 -70.3(5) . . . . ?
C16 C17 C27 C19 61.9(5) . . . . ?
C18 C17 C27 C19 -114.9(4) . . . . ?
C20 C19 C27 C17 -100.5(5) . . . . ?
C24 C19 C27 C17 76.4(5) . . . . ?
C6 C1 C28 C23 114.6(4) . . . . ?
C2 C1 C28 C23 -60.6(5) . . . . ?
C22 C23 C28 C1 99.9(5) . . . . ?
C24 C23 C28 C1 -73.7(5) . . . . ?
C42 C37 C38 C39 -5.3(14) . . . . ?
N2 C37 C38 C39 178.6(7) . . . . ?
C37 C38 C39 C40 -2.7(15) . . . . ?
C38 C39 C40 C41 8.2(18) . . . . ?
C38 C39 C40 C61 179.9(10) . . . . ?
C39 C40 C41 C42 -6(2) . . . . ?
C61 C40 C41 C42 -177.7(15) . . . . ?
C38 C37 C42 C41 7(2) . . . . ?
N2 C37 C42 C41 -176.7(14) . . . . ?
C40 C41 C42 C37 -2(3) . . . . ?
C48 C43 C44 C45 1.5(9) . . . . ?
N4 C43 C44 C45 -179.8(6) . . . . ?
C43 C44 C45 C46 -1.2(10) . . . . ?
C44 C45 C46 C47 0.5(10) . . . . ?
C44 C45 C46 C62 -178.5(7) . . . . ?
C45 C46 C47 C48 -0.2(11) . . . . ?
C62 C46 C47 C48 178.8(7) . . . . ?
C46 C47 C48 C43 0.6(11) . . . . ?
C44 C43 C48 C47 -1.2(10) . . . . ?
N4 C43 C48 C47 180.0(6) . . . . ?
C54 C49 C50 C51 -5.8(11) . . . . ?
N6 C49 C50 C51 179.9(5) . . . . ?
C49 C50 C51 C52 -1.3(10) . . . . ?
C50 C51 C52 C53 4.9(13) . . . . ?
C50 C51 C52 C63 -178.4(8) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C63 C52 C53 C54 -178.1(13) . . . . ?
C50 C49 C54 C53 9.1(17) . . . . ?
N6 C49 C54 C53 -176.2(11) . . . . ?
C52 C53 C54 C49 -6(2) . . . . ?
C60 C55 C56 C57 4.7(13) . . . . ?
N8 C55 C56 C57 176.3(8) . . . . ?
C55 C56 C57 C58 -0.8(17) . . . . ?
C56 C57 C58 C59 -2.7(16) . . . . ?
C56 C57 C58 C64 -178.2(10) . . . . ?
C57 C58 C59 C60 2.4(13) . . . . ?
C64 C58 C59 C60 177.7(8) . . . . ?
C56 C55 C60 C59 -5.0(11) . . . . ?
N8 C55 C60 C59 -177.2(6) . . . . ?
C58 C59 C60 C55 1.5(12) . . . . ?
O5 C33 N1 C3 -11.8(11) . . . . ?
N2 C33 N1 C3 168.3(5) . . . . ?
C2 C3 N1 C33 -21.7(8) . . . . ?
C4 C3 N1 C33 162.1(5) . . . . ?
O5 C33 N2 C37 2.4(11) . . . . ?
N1 C33 N2 C37 -177.7(6) . . . . ?
C42 C37 N2 C33 -24.7(13) . . . . ?
C38 C37 N2 C33 150.9(7) . . . . ?
O6 C34 N3 C9 -8.1(10) . . . . ?
N4 C34 N3 C9 173.4(5) . . . . ?
C10 C9 N3 C34 169.8(5) . . . . ?
C8 C9 N3 C34 -14.0(9) . . . . ?
O6 C34 N4 C43 -2.4(10) . . . . ?
N3 C34 N4 C43 176.1(5) . . . . ?
C44 C43 N4 C34 -12.2(10) . . . . ?
C48 C43 N4 C34 166.5(6) . . . . ?
O7 C35 N5 C15 -5.8(8) . . . . ?
N6 C35 N5 C15 176.5(4) . . . . ?
C16 C15 N5 C35 163.4(4) . . . . ?
C14 C15 N5 C35 -20.2(7) . . . . ?
O7 C35 N6 C49 8.8(8) . . . . ?
N5 C35 N6 C49 -173.4(5) . . . . ?
C50 C49 N6 C35 -32.9(9) . . . . ?
C54 C49 N6 C35 152.8(8) . . . . ?
O8 C36 N7 C21 -4.5(10) . . . . ?
N8 C36 N7 C21 172.8(5) . . . . ?
C20 C21 N7 C36 11.7(8) . . . . ?
C22 C21 N7 C36 -165.5(5) . . . . ?
O8 C36 N8 C55 10.7(10) . . . . ?
N7 C36 N8 C55 -166.7(5) . . . . ?
C60 C55 N8 C36 -165.8(6) . . . . ?
C56 C55 N8 C36 22.5(10) . . . . ?
C5 C6 O1 C29 -100.0(7) . . . . ?
C1 C6 O1 C29 82.8(7) . . . . ?
C31 C29 O1 C6 171.1(7) 2_666 . . . ?
C7 C12 O2 C30^b 62.1(8) . . . . ?
C11 C12 O2 C30^b -122.4(8) . . . . ?
C7 C12 O2 C30^a 113.8(5) . . . . ?
C11 C12 O2 C30^a -70.6(5) . . . . ?
C32^b C30^b O2 C12 95.1(12) 2_666 . . . ?
C32^a C30^a O2 C12 -104.0(6) 2_666 . . . ?
C13 C18 O3 C31 94.7(5) . . . . ?
C17 C18 O3 C31 -89.1(5) . . . . ?
C29 C31 O3 C18 -170.7(7) 2_666 . . . ?
C23 C24 O4 C32^a -115.7(5) . . . . ?
C19 C24 O4 C32^a 70.7(6) . . . . ?
C23 C24 O4 C32^b -66.8(9) . . . . ?
C19 C24 O4 C32^b 119.6(8) . . . . ?
C30^a C32^a O4 C24 112.4(5) 2_666 . . . ?
C30^b C32^b O4 C24 -122.9(10) 2_666 . . . ?
O_6^b S_6^b C1_6^b C2_6^b 88(2) . . . . ?
O_6^b S_6^b C2_6^b C1_6^b -99.8(16) . . . . ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2299676'
loop_
_audit_author_name
_audit_author_address
'Silvano geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data collected at synchrotron at 100 K. This is the best data collection for these highly porous crystals with large contain of disordered solvent molecules.
;
# Added during the CSD deposition process: Friday 06 October 2023 05:33 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C128  H120  N16  O16, 6.8 (C2 H6 O1 S1), 2 (H2 O)'
_chemical_formula_sum            'C143.20 H169.60 N16 O25.60 S7.60'
_chemical_formula_weight         2768.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0074 0.0035 '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 0.0136 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0227 0.0128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2073 0.2439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.093(14)
_cell_length_b                   22.414(5)
_cell_length_c                   18.799(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.521(12)
_cell_angle_gamma                90
_cell_volume                     16110(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11146
_cell_measurement_theta_min      1.482
_cell_measurement_theta_max      26.775

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             5869
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.393
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.000
_diffrn_radiation_type           synchrotron
_diffrn_source                   Elettra
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16433
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.482
_diffrn_reflns_theta_max         26.775
_diffrn_reflns_theta_full        26.775
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6028
_reflns_number_gt                4916
_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       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS, Kabsch 2010'
_computing_data_reduction        XDS
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_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+65.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6028
_refine_ls_number_parameters     794
_refine_ls_number_restraints     1336
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.1410
_refine_ls_wR_factor_ref         0.3810
_refine_ls_wR_factor_gt          0.3647
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002

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
C1 C 0.40398(15) -0.0196(3) 0.8058(3) 0.093(3) Uani 1 1 d G U . . .
C2 C 0.37353(18) -0.0531(3) 0.7799(3) 0.098(3) Uani 1 1 d G U . . .
H2 H 0.369431 -0.075885 0.735489 0.117 Uiso 1 1 calc R U . . .
C3 C 0.34909(14) -0.0531(3) 0.8189(4) 0.106(3) Uani 1 1 d G U . . .
C4 C 0.35509(16) -0.0197(3) 0.8839(4) 0.101(3) Uani 1 1 d G U . . .
H4 H 0.338379 -0.019780 0.910534 0.121 Uiso 1 1 calc R U . . .
C5 C 0.38553(19) 0.0137(3) 0.9098(3) 0.094(3) Uani 1 1 d G U . . .
C6 C 0.40998(14) 0.0138(3) 0.8707(4) 0.085(2) Uani 1 1 d G U . . .
C7 C 0.3956(2) -0.0045(2) 1.0493(3) 0.094(3) Uani 1 1 d G U . . .
C8 C 0.36758(15) -0.0123(3) 1.0773(4) 0.094(3) Uani 1 1 d G U . . .
H8 H 0.347675 0.012873 1.061053 0.113 Uiso 1 1 calc R U . . .
C9 C 0.36863(15) -0.0570(3) 1.1292(3) 0.092(3) Uani 1 1 d G U . . .
C10 C 0.39775(19) -0.0939(3) 1.1531(3) 0.092(3) Uani 1 1 d G U . . .
H10 H 0.398473 -0.124456 1.188526 0.111 Uiso 1 1 calc R U . . .
C11 C 0.42582(15) -0.0861(3) 1.1250(3) 0.086(2) Uani 1 1 d G U . . .
C12 C 0.42476(15) -0.0414(3) 1.0731(3) 0.090(2) Uani 1 1 d G U . . .
C13 C 0.45616(18) -0.1729(3) 1.0856(3) 0.089(2) Uani 1 1 d G U . . .
C14 C 0.42880(16) -0.2137(3) 1.0656(3) 0.101(3) Uani 1 1 d G U . . .
H14 H 0.412985 -0.216680 1.094257 0.122 Uiso 1 1 calc R U . . .
C15 C 0.42457(16) -0.2500(3) 1.0036(4) 0.108(3) Uani 1 1 d G U . . .
C16 C 0.44770(19) -0.2456(3) 0.9617(3) 0.100(3) Uani 1 1 d G U . . .
H16 H 0.444812 -0.270415 0.919277 0.120 Uiso 1 1 calc R U . . .
C17 C 0.47506(16) -0.2048(3) 0.9817(3) 0.087(2) Uani 1 1 d G U . . .
C18 C 0.47929(14) -0.1684(3) 1.0437(3) 0.087(2) Uani 1 1 d G U . . .
C19 C 0.47786(13) -0.1728(3) 0.8537(3) 0.090(2) Uani 1 1 d G U . . .
C20 C 0.46807(16) -0.2116(3) 0.7932(4) 0.093(3) Uani 1 1 d G U . . .
H20 H 0.475424 -0.252037 0.799141 0.112 Uiso 1 1 calc R U . . .
C21 C 0.44753(16) -0.1911(3) 0.7241(3) 0.095(3) Uani 1 1 d G U . . .
C22 C 0.43677(13) -0.1319(4) 0.7154(3) 0.093(3) Uani 1 1 d G U . . .
H22 H 0.422733 -0.117927 0.668201 0.112 Uiso 1 1 calc R U . . .
C23 C 0.44656(15) -0.0931(3) 0.7759(4) 0.084(2) Uani 1 1 d G U . . .
C24 C 0.46710(15) -0.1136(3) 0.8450(3) 0.088(2) Uani 1 1 d G U . . .
C25 C 0.3925(2) 0.0419(4) 0.9872(5) 0.097(3) Uani 1 1 d . U . . .
H25A H 0.373235 0.069837 0.986269 0.117 Uiso 1 1 calc R U . . .
H25B H 0.414434 0.065350 0.998900 0.117 Uiso 1 1 calc R U . . .
C26 C 0.4568(2) -0.1285(4) 1.1478(4) 0.094(3) Uani 1 1 d . U . . .
H26A H 0.456290 -0.150691 1.193007 0.112 Uiso 1 1 calc R U . . .
H26B H 0.478761 -0.105275 1.160150 0.112 Uiso 1 1 calc R U . . .
C27 C 0.4974(2) -0.1979(4) 0.9307(4) 0.095(3) Uani 1 1 d . U . . .
H27A H 0.507200 -0.237407 0.924275 0.114 Uiso 1 1 calc R U . . .
H27B H 0.517253 -0.171207 0.954817 0.114 Uiso 1 1 calc R U . . .
C28 C 0.4319(2) -0.0307(4) 0.7672(4) 0.091(3) Uani 1 1 d . U . . .
H28A H 0.421666 -0.022137 0.713316 0.110 Uiso 1 1 calc R U . . .
H28B H 0.451321 -0.002277 0.787325 0.110 Uiso 1 1 calc R U . . .
C29 C 0.4325(3) 0.1120(6) 0.8801(6) 0.125(3) Uani 1 1 d . U . . .
H29A H 0.422316 0.126991 0.918607 0.150 Uiso 1 1 calc R U . . .
H29B H 0.414645 0.117985 0.831057 0.150 Uiso 1 1 calc R U . . .
C30 C 0.4842(2) -0.0011(5) 1.1010(5) 0.106(3) Uani 1 1 d . U . . .
H30A H 0.480635 0.003939 1.150535 0.127 Uiso 1 1 calc R U . . .
H30B H 0.505295 -0.025950 1.106987 0.127 Uiso 1 1 calc R U . . .
C31 C 0.5379(3) -0.1485(5) 1.1180(5) 0.125(3) Uani 1 1 d . U . . .
H31A H 0.542704 -0.190070 1.105946 0.150 Uiso 1 1 calc R U . . .
H31B H 0.534512 -0.148650 1.167976 0.150 Uiso 1 1 calc R U . . .
C32 C 0.5115(3) -0.0571(5) 0.9305(5) 0.119(3) Uani 1 1 d . U . . .
H32A H 0.526404 -0.087022 0.915966 0.143 Uiso 1 1 calc R U . . .
H32B H 0.518860 -0.054557 0.985603 0.143 Uiso 1 1 calc R U . . .
C33 C 0.2933(3) -0.0760(6) 0.7218(8) 0.115(3) Uani 1 1 d . U . . .
C34 C 0.3340(3) -0.1007(7) 1.2045(8) 0.125(4) Uani 1 1 d . U . . .
C35 C 0.3738(4) -0.3111(6) 1.0097(7) 0.131(4) Uani 1 1 d . U . . .
C36 C 0.4224(3) -0.2233(7) 0.5906(7) 0.116(4) Uani 1 1 d . U . . .
C37 C 0.2361(2) -0.1113(5) 0.6391(5) 0.163(5) Uani 1 1 d G U . . .
C38 C 0.2100(3) -0.1527(5) 0.6373(6) 0.254(9) Uani 1 1 d G U . . .
H38 H 0.211976 -0.177735 0.679189 0.305 Uiso 1 1 calc R U . . .
C39 C 0.1811(3) -0.1575(6) 0.5743(8) 0.289(10) Uani 1 1 d DG U . . .
H39 H 0.163322 -0.185807 0.573052 0.347 Uiso 1 1 calc R U . . .
C40 C 0.1783(3) -0.1209(7) 0.5130(6) 0.276(9) Uani 1 1 d DG U . . .
C41 C 0.2044(3) -0.0796(7) 0.5148(6) 0.264(9) Uani 1 1 d DG U . . .
H41 H 0.202420 -0.054551 0.472986 0.317 Uiso 1 1 calc R U . . .
C42 C 0.2333(3) -0.0748(5) 0.5779(6) 0.215(7) Uani 1 1 d G U . . .
H42 H 0.251075 -0.046477 0.579123 0.258 Uiso 1 1 calc R U . . .
C43^a C 0.3060(6) -0.1090(8) 1.3141(8) 0.161(8) Uani 0.5 1 d G U P A 1
C44^a C 0.2767(6) -0.0882(10) 1.3316(13) 0.223(10) Uani 0.5 1 d G U P A 1
H44^a H 0.261018 -0.061471 1.298857 0.268 Uiso 0.5 1 calc R U P A 1
C45^a C 0.2705(6) -0.1065(12) 1.3971(15) 0.247(11) Uani 0.5 1 d DG U P A 1
H45^a H 0.250548 -0.092326 1.409125 0.297 Uiso 0.5 1 calc R U P A 1
C46^a C 0.2935(7) -0.1457(10) 1.4451(11) 0.244(11) Uani 0.5 1 d DG U P A 1
C47^a C 0.3228(6) -0.1665(9) 1.4275(12) 0.221(11) Uani 0.5 1 d DG U P A 1
H47^a H 0.338477 -0.193230 1.460302 0.266 Uiso 0.5 1 calc R U P A 1
C48^a C 0.3290(6) -0.1482(9) 1.3620(12) 0.177(9) Uani 0.5 1 d G U P A 1
H48^a H 0.348948 -0.162375 1.350034 0.212 Uiso 0.5 1 calc R U P A 1
C62^a C 0.2889(11) -0.1678(17) 1.5206(17) 0.34(2) Uani 0.5 1 d D U P A 1
H62A^a H 0.308055 -0.194969 1.545133 0.517 Uiso 0.5 1 calc R U P A 1
H62B^a H 0.289209 -0.133472 1.553071 0.517 Uiso 0.5 1 calc R U P A 1
H62C^a H 0.266525 -0.188796 1.510802 0.517 Uiso 0.5 1 calc R U P A 1
C43^b C 0.2899(3) -0.1244(8) 1.2662(9) 0.146(7) Uani 0.5 1 d G U P A 2
C44^b C 0.2790(5) -0.1809(9) 1.2381(9) 0.173(9) Uani 0.5 1 d G U P A 2
H44A^b H 0.285454 -0.195751 1.196710 0.207 Uiso 0.5 1 calc R U P A 2
C45^b C 0.2588(5) -0.2157(8) 1.2705(12) 0.177(9) Uani 0.5 1 d DG U P A 2
H45A^b H 0.251439 -0.254252 1.251310 0.213 Uiso 0.5 1 calc R U P A 2
C46^b C 0.2495(5) -0.1939(10) 1.3311(12) 0.205(10) Uani 0.5 1 d DG U P A 2
C47^b C 0.2603(6) -0.1374(10) 1.3592(11) 0.204(9) Uani 0.5 1 d DG U P A 2
H47A^b H 0.253864 -0.122595 1.400571 0.245 Uiso 0.5 1 calc R U P A 2
C48^b C 0.2805(6) -0.1027(8) 1.3268(11) 0.206(9) Uani 0.5 1 d G U P A 2
H48A^b H 0.287879 -0.064093 1.345973 0.247 Uiso 0.5 1 calc R U P A 2
C62^b C 0.2277(8) -0.2324(13) 1.366(2) 0.249(17) Uani 0.5 1 d D U P A 2
H62D^b H 0.222459 -0.270422 1.339591 0.373 Uiso 0.5 1 calc R U P A 2
H62E^b H 0.240732 -0.239852 1.418683 0.373 Uiso 0.5 1 calc R U P A 2
H62F^b H 0.205778 -0.211739 1.363531 0.373 Uiso 0.5 1 calc R U P A 2
C49 C 0.3194(2) -0.3744(3) 0.9874(5) 0.143(4) Uani 1 1 d G U . . .
C50 C 0.3193(2) -0.3825(4) 1.0606(4) 0.173(5) Uani 1 1 d G U . . .
H50 H 0.338569 -0.369275 1.100682 0.207 Uiso 1 1 calc R U . . .
C51 C 0.2910(3) -0.4100(5) 1.0751(4) 0.163(5) Uani 1 1 d DG U . . .
H51 H 0.290870 -0.415562 1.125167 0.196 Uiso 1 1 calc R U . . .
C52 C 0.2628(2) -0.4293(4) 1.0165(6) 0.159(4) Uani 1 1 d DG U . . .
C53 C 0.2629(2) -0.4212(5) 0.9432(5) 0.181(5) Uani 1 1 d DG U . . .
H53 H 0.243619 -0.434428 0.903150 0.217 Uiso 1 1 calc R U . . .
C54 C 0.2912(3) -0.3937(4) 0.9287(4) 0.162(5) Uani 1 1 d G U . . .
H54 H 0.291318 -0.388141 0.878663 0.195 Uiso 1 1 calc R U . . .
C55 C 0.4121(2) -0.2822(6) 0.4745(4) 0.165(5) Uani 1 1 d G U . . .
C56 C 0.4219(4) -0.3343(6) 0.4459(7) 0.266(9) Uani 1 1 d G U . . .
H56 H 0.435638 -0.363345 0.478722 0.319 Uiso 1 1 calc R U . . .
C57 C 0.4115(5) -0.3440(6) 0.3693(8) 0.344(12) Uani 1 1 d DG U . . .
H57 H 0.418218 -0.379585 0.349793 0.413 Uiso 1 1 calc R U . . .
C58 C 0.3914(4) -0.3015(7) 0.3213(5) 0.316(11) Uani 1 1 d DG U . . .
C59 C 0.3816(3) -0.2495(6) 0.3499(6) 0.262(9) Uani 1 1 d G U . . .
H59 H 0.367882 -0.220447 0.317072 0.314 Uiso 1 1 calc R U . . .
C60 C 0.3920(3) -0.2398(4) 0.4265(6) 0.206(7) Uani 1 1 d G U . . .
H60 H 0.385302 -0.204205 0.446001 0.247 Uiso 1 1 calc R U . . .
C61 C 0.1474(5) -0.1275(12) 0.4416(10) 0.349(15) Uani 1 1 d D U . . .
H61A H 0.149726 -0.098251 0.404652 0.523 Uiso 1 1 calc R U . . .
H61B H 0.147390 -0.167852 0.421530 0.523 Uiso 1 1 calc R U . . .
H61C H 0.125475 -0.120605 0.453143 0.523 Uiso 1 1 calc R U . . .
C63 C 0.2337(4) -0.4627(8) 1.0347(9) 0.227(8) Uani 1 1 d D U . . .
H63A H 0.238226 -0.463682 1.088906 0.340 Uiso 1 1 calc R U . . .
H63B H 0.211384 -0.442411 1.011476 0.340 Uiso 1 1 calc R U . . .
H63C H 0.232524 -0.503518 1.015557 0.340 Uiso 1 1 calc R U . . .
C64 C 0.3779(10) -0.3161(14) 0.2325(8) 0.47(2) Uani 1 1 d D U . . .
H64A H 0.364137 -0.282402 0.205837 0.707 Uiso 1 1 calc R U . . .
H64B H 0.398094 -0.322633 0.214348 0.707 Uiso 1 1 calc R U . . .
H64C H 0.363326 -0.352067 0.223888 0.707 Uiso 1 1 calc R U . . .
N1 N 0.3161(2) -0.0846(4) 0.7898(5) 0.118(3) Uani 1 1 d . U . . .
H1 H 0.310701 -0.111253 0.818878 0.141 Uiso 1 1 calc R U . . .
N2 N 0.2651(3) -0.1105(4) 0.7073(5) 0.135(3) Uani 1 1 d . U . . .
H2A H 0.263982 -0.135394 0.742722 0.162 Uiso 1 1 calc R U . . .
N3 N 0.3410(2) -0.0579(4) 1.1608(4) 0.108(2) Uani 1 1 d . U . . .
H3 H 0.326675 -0.027092 1.150997 0.129 Uiso 1 1 calc R U . . .
N4 N 0.3099(2) -0.0847(4) 1.2394(5) 0.125(3) Uani 1 1 d . U . . .
H4A^a H 0.294763 -0.057163 1.216870 0.150 Uiso 1 1 calc R U . A 1
N5 N 0.3972(3) -0.2931(4) 0.9784(5) 0.130(3) Uani 1 1 d . U . . .
H5 H 0.395914 -0.310139 0.935443 0.156 Uiso 1 1 calc R U . . .
N6 N 0.3479(3) -0.3469(4) 0.9692(5) 0.149(3) Uani 1 1 d . U . . .
H6 H 0.348761 -0.354564 0.923865 0.178 Uiso 1 1 calc R U . . .
N7 N 0.4408(2) -0.2335(4) 0.6668(4) 0.112(2) Uani 1 1 d . U . . .
H7 H 0.448725 -0.269859 0.679264 0.134 Uiso 1 1 calc R U . . .
N8 N 0.4244(2) -0.2773(5) 0.5530(5) 0.126(3) Uani 1 1 d . U . . .
H8A H 0.433560 -0.308898 0.579527 0.152 Uiso 1 1 calc R U . . .
O1 O 0.43792(14) 0.0512(3) 0.8909(3) 0.0905(17) Uani 1 1 d . U . . .
O2 O 0.45214(15) -0.0308(3) 1.0466(3) 0.0933(18) Uani 1 1 d . U . . .
O3 O 0.50674(14) -0.1285(3) 1.0647(3) 0.0873(17) Uani 1 1 d . U . . .
O4 O 0.47591(14) -0.0749(3) 0.9038(3) 0.0910(17) Uani 1 1 d . U . . .
O5 O 0.29751(18) -0.0391(4) 0.6770(5) 0.140(3) Uani 1 1 d . U . . .
O6 O 0.3482(3) -0.1488(5) 1.2167(8) 0.221(6) Uani 1 1 d . U . . .
O7 O 0.3734(2) -0.2957(4) 1.0712(5) 0.160(3) Uani 1 1 d . U . . .
O8 O 0.4094(2) -0.1786(5) 0.5645(4) 0.138(3) Uani 1 1 d . U . . .
S1_1 S 0.3089(2) -0.2053(3) 0.9232(4) 0.189(3) Uani 0.6 1 d D U P . .
O1_1 O 0.2878(3) -0.1619(7) 0.8655(7) 0.177(6) Uani 0.6 1 d D U P . .
C1_1 C 0.3392(6) -0.1598(9) 0.9855(10) 0.210(12) Uani 0.6 1 d D U P . .
H1A_1 H 0.354288 -0.184214 1.025556 0.315 Uiso 0.6 1 calc R U P . .
H1B_1 H 0.353459 -0.139019 0.959143 0.315 Uiso 0.6 1 calc R U P . .
H1C_1 H 0.326791 -0.130391 1.006822 0.315 Uiso 0.6 1 calc R U P . .
C2_1 C 0.2815(8) -0.2219(16) 0.9790(17) 0.288(17) Uani 0.6 1 d D U P . .
H2A_1 H 0.293455 -0.250180 1.018259 0.432 Uiso 0.6 1 calc R U P . .
H2B_1 H 0.276363 -0.185166 1.001840 0.432 Uiso 0.6 1 calc R U P . .
H2C_1 H 0.259683 -0.239679 0.947867 0.432 Uiso 0.6 1 calc R U P . .
S1_2 S 0.3568(2) -0.3074(4) 0.7591(3) 0.240(4) Uani 0.7 1 d D U P . .
O1_2 O 0.3632(4) -0.3375(7) 0.8314(6) 0.214(7) Uani 0.7 1 d D U P . .
C1_2 C 0.3707(4) -0.2339(8) 0.7747(12) 0.230(12) Uani 0.7 1 d D U P . .
H1A_2 H 0.366611 -0.213342 0.726807 0.345 Uiso 0.7 1 calc R U P . .
H1B_2 H 0.357729 -0.213713 0.804294 0.345 Uiso 0.7 1 calc R U P . .
H1C_2 H 0.395793 -0.233060 0.801863 0.345 Uiso 0.7 1 calc R U P . .
C2_2 C 0.3939(7) -0.3353(13) 0.7325(15) 0.37(2) Uani 0.7 1 d D U P . .
H2A_2 H 0.393317 -0.318671 0.683882 0.555 Uiso 0.7 1 calc R U P . .
H2B_2 H 0.415695 -0.323213 0.769987 0.555 Uiso 0.7 1 calc R U P . .
H2C_2 H 0.392829 -0.378893 0.729288 0.555 Uiso 0.7 1 calc R U P . .
S1_3 S 0.3443(4) -0.4766(6) 1.2748(7) 0.251(5) Uani 0.5 1 d D U P . .
O1_3 O 0.3150(7) -0.5275(12) 1.2535(16) 0.281(13) Uani 0.5 1 d D U P . .
C1_3 C 0.3769(8) -0.5009(16) 1.2412(18) 0.241(15) Uani 0.5 1 d D U P . .
H1A_3 H 0.395840 -0.471427 1.252656 0.362 Uiso 0.5 1 calc R U P . .
H1B_3 H 0.385967 -0.539078 1.264690 0.362 Uiso 0.5 1 calc R U P . .
H1C_3 H 0.367753 -0.506258 1.187091 0.362 Uiso 0.5 1 calc R U P . .
C2_3 C 0.3610(11) -0.503(2) 1.3686(13) 0.31(2) Uani 0.5 1 d D U P . .
H2A_3 H 0.380671 -0.477561 1.395999 0.463 Uiso 0.5 1 calc R U P . .
H2B_3 H 0.342566 -0.501081 1.392856 0.463 Uiso 0.5 1 calc R U P . .
H2C_3 H 0.369073 -0.544065 1.368473 0.463 Uiso 0.5 1 calc R U P . .
O1W_4 O 0.4715(5) -0.3579(6) 0.6667(8) 0.292(7) Uani 1 1 d . U . . .
H1_4 H 0.452884 -0.386352 0.647057 0.438 Uiso 1 1 d R U . . .
H2_4 H 0.493039 -0.377361 0.666991 0.438 Uiso 1 1 d 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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C28 1.526(9) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 N1 1.452(10) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C25 1.533(9) . ?
C6 O1 1.358(7) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 C25 1.541(10) . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 N3 1.408(9) . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 C26 1.519(10) . ?
C12 O2 1.357(6) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C13 C26 1.528(9) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 N5 1.431(10) . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 C27 1.504(9) . ?
C18 O3 1.380(7) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C19 C27 1.532(9) . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 N7 1.400(9) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.508(10) . ?
C24 O4 1.364(7) . ?
C29 O1 1.387(11) . ?
C29 C31_$1 1.434(13) 5_657 ?
C30 C32_$1 1.464(13) 5_657 ?
C30 O2 1.534(11) . ?
C31 O3 1.419(10) . ?
C32 O4 1.420(11) . ?
C33 O5 1.228(12) . ?
C33 N2 1.327(12) . ?
C33 N1 1.343(13) . ?
C34 O6 1.209(13) . ?
C34 N3 1.346(14) . ?
C34 N4 1.369(12) . ?
C35 O7 1.212(11) . ?
C35 N5 1.313(14) . ?
C35 N6 1.351(13) . ?
C36 O8 1.167(14) . ?
C36 N8 1.415(14) . ?
C36 N7 1.420(15) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C37 N2 1.449(11) . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 C61 1.534(14) . ?
C41 C42 1.3900 . ?
C43^a C44^a 1.3900 . ?
C43^a C48^a 1.3900 . ?
C43^a N4 1.557(16) . ?
C44^a C45^a 1.3900 . ?
C45^a C46^a 1.3900 . ?
C46^a C47^a 1.3900 . ?
C46^a C62^a 1.567(16) . ?
C47^a C48^a 1.3900 . ?
C43^b C44^b 1.3900 . ?
C43^b C48^b 1.3900 . ?
C43^b N4 1.392(15) . ?
C44^b C45^b 1.3900 . ?
C45^b C46^b 1.3900 . ?
C46^b C47^b 1.3900 . ?
C46^b C62^b 1.514(15) . ?
C47^b C48^b 1.3900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 N6 1.427(11) . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C63 1.508(11) . ?
C53 C54 1.3900 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 N8 1.413(10) . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C58 C64 1.625(13) . ?
C59 C60 1.3900 . ?
S1_1 O1_1 1.513(12) . ?
S1_1 C1_1 1.741(14) . ?
S1_1 C2_1 1.771(17) . ?
S1_2 O1_2 1.468(12) . ?
S1_2 C1_2 1.738(16) . ?
S1_2 C2_2 1.819(18) . ?
S1_3 O1_3 1.598(17) . ?
S1_3 C1_3 1.706(18) . ?
S1_3 C2_3 1.787(19) . ?

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
C2 C1 C6 120.0 . . ?
C2 C1 C28 115.9(6) . . ?
C6 C1 C28 123.2(6) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 N1 120.5(6) . . ?
C4 C3 N1 119.3(6) . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C25 123.0(6) . . ?
C4 C5 C25 116.4(6) . . ?
O1 C6 C5 120.5(5) . . ?
O1 C6 C1 119.2(5) . . ?
C5 C6 C1 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C25 118.8(6) . . ?
C12 C7 C25 121.0(6) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 N3 116.4(7) . . ?
C10 C9 N3 123.2(7) . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C26 119.9(6) . . ?
C10 C11 C26 120.0(6) . . ?
O2 C12 C11 121.8(6) . . ?
O2 C12 C7 118.1(6) . . ?
C11 C12 C7 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C26 117.7(6) . . ?
C18 C13 C26 121.8(6) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 N5 124.2(6) . . ?
C16 C15 N5 115.8(6) . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C27 117.9(6) . . ?
C18 C17 C27 121.9(6) . . ?
O3 C18 C17 120.3(5) . . ?
O3 C18 C13 119.6(5) . . ?
C17 C18 C13 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C27 118.8(6) . . ?
C24 C19 C27 121.0(6) . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 N7 125.2(7) . . ?
C20 C21 N7 114.7(7) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C28 120.6(6) . . ?
C22 C23 C28 119.1(6) . . ?
O4 C24 C23 118.9(6) . . ?
O4 C24 C19 121.1(6) . . ?
C23 C24 C19 120.0 . . ?
C5 C25 C7 113.0(7) . . ?
C11 C26 C13 111.6(6) . . ?
C17 C27 C19 114.0(6) . . ?
C23 C28 C1 114.7(6) . . ?
O1 C29 C31_$1 117.7(9) . 5_657 ?
C32 C30 O2 107.1(8) 5_657 . ?
O3 C31 C29_$1 112.6(9) . 5_657 ?
O4 C32 C30_$1 109.6(9) . 5_657 ?
O5 C33 N2 122.4(12) . . ?
O5 C33 N1 123.6(11) . . ?
N2 C33 N1 113.9(12) . . ?
O6 C34 N3 125.5(10) . . ?
O6 C34 N4 120.2(13) . . ?
N3 C34 N4 114.3(12) . . ?
O7 C35 N5 124.0(12) . . ?
O7 C35 N6 118.5(13) . . ?
N5 C35 N6 117.5(11) . . ?
O8 C36 N8 127.6(12) . . ?
O8 C36 N7 126.3(12) . . ?
N8 C36 N7 106.0(12) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 N2 115.3(8) . . ?
C42 C37 N2 124.7(8) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 C61 120.8(11) . . ?
C41 C40 C61 119.2(11) . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
C44^a C43^a C48^a 120.0 . . ?
C44^a C43^a N4 114.7(16) . . ?
C48^a C43^a N4 125.3(16) . . ?
C45^a C44^a C43^a 120.0 . . ?
C44^a C45^a C46^a 120.0 . . ?
C45^a C46^a C47^a 120.0 . . ?
C45^a C46^a C62^a 123.4(17) . . ?
C47^a C46^a C62^a 116.6(17) . . ?
C48^a C47^a C46^a 120.0 . . ?
C47^a C48^a C43^a 120.0 . . ?
C44^b C43^b C48^b 120.0 . . ?
C44^b C43^b N4 126.4(15) . . ?
C48^b C43^b N4 113.6(15) . . ?
C43^b C44^b C45^b 120.0 . . ?
C44^b C45^b C46^b 120.0 . . ?
C47^b C46^b C45^b 120.0 . . ?
C47^b C46^b C62^b 120.5(17) . . ?
C45^b C46^b C62^b 119.5(17) . . ?
C48^b C47^b C46^b 120.0 . . ?
C47^b C48^b C43^b 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 N6 122.4(8) . . ?
C54 C49 N6 117.6(8) . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 C63 121.6(9) . . ?
C51 C52 C63 118.3(9) . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 N8 114.8(10) . . ?
C60 C55 N8 125.2(10) . . ?
C57 C56 C55 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 C64 118.6(15) . . ?
C59 C58 C64 121.3(15) . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C55 120.0 . . ?
C33 N1 C3 124.8(8) . . ?
C33 N2 C37 126.6(10) . . ?
C34 N3 C9 127.0(9) . . ?
C34 N4 C43^b 125.0(12) . . ?
C34 N4 C43^a 128.2(14) . . ?
C35 N5 C15 129.7(9) . . ?
C35 N6 C49 131.0(10) . . ?
C21 N7 C36 126.1(9) . . ?
C55 N8 C36 122.3(11) . . ?
C6 O1 C29 119.0(7) . . ?
C12 O2 C30 116.1(5) . . ?
C18 O3 C31 117.0(7) . . ?
C24 O4 C32 116.9(6) . . ?
O1_1 S1_1 C1_1 103.3(10) . . ?
O1_1 S1_1 C2_1 104.3(12) . . ?
C1_1 S1_1 C2_1 98.9(14) . . ?
O1_2 S1_2 C1_2 108.7(9) . . ?
O1_2 S1_2 C2_2 99.7(12) . . ?
C1_2 S1_2 C2_2 97.0(10) . . ?
O1_3 S1_3 C1_3 105.5(16) . . ?
O1_3 S1_3 C2_3 92.5(16) . . ?
C1_3 S1_3 C2_3 99.1(16) . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.083




