 
data_211218matsuo
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C50 H29 N3 S2, 4(C2 H6 O S)'
_chemical_formula_sum
 'C58 H53 N3 O4 S6' 
_chemical_formula_weight          1048.39

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'
 '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'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    15.0226(5)
_cell_length_b                    25.1556(5)
_cell_length_c                    15.0221(4)
_cell_angle_alpha                 90
_cell_angle_beta                  113.837(4)
_cell_angle_gamma                 90
_cell_volume                      5192.6(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     93(2)
_cell_measurement_reflns_used   9604
_cell_measurement_theta_min     3.2350
_cell_measurement_theta_max     73.8170
 
_exptl_crystal_description        prism
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.341          
_exptl_crystal_F_000              2200
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.060
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     2.835
_shelx_estimated_absorpt_T_min    0.676
_shelx_estimated_absorpt_T_max    0.972
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.58144
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details    
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       93(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Rigaku XtaLAB P200'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  5.814
_diffrn_reflns_number             31054
_diffrn_reflns_av_unetI/netI      0.0754
_diffrn_reflns_av_R_equivalents   0.0893
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -28
_diffrn_reflns_limit_k_max        28
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          3.216
_diffrn_reflns_theta_max          62.492
_diffrn_reflns_theta_full         62.492
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              8225
_reflns_number_gt                 6203
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-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] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          8225
_refine_ls_number_parameters      716
_refine_ls_number_restraints      234
_refine_ls_R_factor_all           0.1209
_refine_ls_R_factor_gt            0.1008
_refine_ls_wR_factor_ref          0.3095
_refine_ls_wR_factor_gt           0.2871
_refine_ls_goodness_of_fit_ref    1.243
_refine_ls_restrained_S_all       1.258
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S1 S 0.68994(10) 0.02586(5) 0.76729(9) 0.0484(4) Uani 1 1 d . . . . .
S2 S 0.58164(10) -0.14586(5) 0.67938(10) 0.0540(4) Uani 1 1 d . . . . .
N1 N 0.2896(3) 0.19799(17) 1.0837(3) 0.0515(11) Uani 1 1 d . . . . .
H1 H 0.256408 0.217557 1.108242 0.062 Uiso 1 1 calc R U . . .
N2 N 0.1958(3) 0.04065(16) 0.8130(3) 0.0435(9) Uani 1 1 d . . . . .
H2 H 0.140850 0.025595 0.774344 0.052 Uiso 1 1 calc R U . . .
N3 N 0.5795(3) 0.00354(15) 0.9011(3) 0.0403(9) Uani 1 1 d . . . . .
H3 H 0.611883 -0.022020 0.887281 0.048 Uiso 1 1 calc R U . . .
C1 C 0.3894(4) 0.20047(19) 1.1107(3) 0.0467(12) Uani 1 1 d . . . . .
C2 C 0.4138(4) 0.16481(18) 1.0561(3) 0.0423(11) Uani 1 1 d . . . . .
H4 H 0.477381 0.158522 1.059192 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3265(4) 0.13852(19) 0.9932(3) 0.0432(11) Uani 1 1 d . . . . .
C4 C 0.2516(4) 0.1608(2) 1.0139(3) 0.0453(11) Uani 1 1 d . . . . .
C5 C 0.1503(4) 0.1462(2) 0.9654(4) 0.0512(12) Uani 1 1 d . . . . .
C6 C 0.0758(4) 0.1678(2) 0.9884(4) 0.0565(13) Uani 1 1 d . . . . .
H5 H 0.091244 0.194594 1.036900 0.068 Uiso 1 1 calc R U . . .
C7 C -0.0186(5) 0.1510(3) 0.9421(4) 0.0622(15) Uani 1 1 d . . . . .
H6 H -0.067939 0.166524 0.957926 0.075 Uiso 1 1 calc R U . . .
C8 C -0.0429(4) 0.1103(2) 0.8705(4) 0.0562(13) Uani 1 1 d . . . . .
H7 H -0.108185 0.098332 0.838943 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0283(4) 0.0885(2) 0.8472(4) 0.0501(12) Uani 1 1 d . . . . .
H8 H 0.011947 0.061464 0.799100 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1263(4) 0.1057(2) 0.8938(3) 0.0468(12) Uani 1 1 d . . . . .
C11 C 0.2045(4) 0.0822(2) 0.8755(3) 0.0450(11) Uani 1 1 d . . . . .
C12 C 0.3021(4) 0.09637(18) 0.9221(3) 0.0413(11) Uani 1 1 d . . . . .
C13 C 0.3554(3) 0.06145(18) 0.8872(3) 0.0385(10) Uani 1 1 d . . . . .
C14 C 0.2873(4) 0.02656(19) 0.8211(3) 0.0406(10) Uani 1 1 d . . . . .
C15 C 0.3103(4) -0.01930(19) 0.7778(3) 0.0415(11) Uani 1 1 d . . . . .
C16 C 0.2403(4) -0.0538(2) 0.7141(3) 0.0464(11) Uani 1 1 d . . . . .
H9 H 0.173285 -0.044871 0.691178 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2676(4) -0.1007(2) 0.6843(4) 0.0498(12) Uani 1 1 d . . . . .
H10 H 0.219594 -0.123941 0.641337 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3669(4) -0.1138(2) 0.7178(4) 0.0485(12) Uani 1 1 d . . . . .
H11 H 0.385927 -0.146788 0.699841 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4360(4) -0.07926(19) 0.7760(3) 0.0450(11) Uani 1 1 d . . . . .
H12 H 0.502883 -0.087787 0.795550 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4107(4) -0.03169(19) 0.8076(3) 0.0406(10) Uani 1 1 d . . . . .
C21 C 0.4791(3) 0.00534(18) 0.8702(3) 0.0374(10) Uani 1 1 d . . . . .
C22 C 0.4567(3) 0.05177(18) 0.9076(3) 0.0387(10) Uani 1 1 d . . . . .
C23 C 0.5458(4) 0.07805(18) 0.9615(3) 0.0394(10) Uani 1 1 d . . . . .
H13 H 0.552798 0.110785 0.995244 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6211(4) 0.04786(18) 0.9568(3) 0.0411(10) Uani 1 1 d . . . . .
C25 C 0.7257(4) 0.05688(19) 1.0022(3) 0.0427(11) Uani 1 1 d . . . . .
C26 C 0.7612(4) 0.0891(2) 1.0845(4) 0.0485(12) Uani 1 1 d . . . . .
H14 H 0.716423 0.107634 1.103158 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8606(4) 0.0949(2) 1.1403(4) 0.0580(14) Uani 1 1 d . . . . .
H15 H 0.882786 0.116773 1.196657 0.070 Uiso 1 1 calc R U . . .
C28 C 0.9263(4) 0.0690(3) 1.1135(4) 0.0602(15) Uani 1 1 d . . . . .
H16 H 0.993989 0.071398 1.153172 0.072 Uiso 1 1 calc R U . . .
C29 C 0.8942(4) 0.0397(2) 1.0294(4) 0.0545(13) Uani 1 1 d . . . . .
H17 H 0.940352 0.023314 1.009906 0.065 Uiso 1 1 calc R U . . .
C30 C 0.7939(4) 0.0335(2) 0.9710(3) 0.0479(12) Uani 1 1 d . . . . .
C31 C 0.7686(4) 0.0026(2) 0.8806(4) 0.0483(12) Uani 1 1 d . . . . .
C32 C 0.8077(4) -0.0450(2) 0.8701(4) 0.0496(12) Uani 1 1 d . . . . .
H18 H 0.854205 -0.063916 0.923384 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7736(4) -0.0632(2) 0.7748(4) 0.0539(13) Uani 1 1 d . . . . .
H19 H 0.794447 -0.095683 0.757159 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7069(4) -0.0299(2) 0.7083(4) 0.0492(12) Uani 1 1 d . . . . .
C35 C 0.6578(4) -0.0343(2) 0.6009(4) 0.0507(12) Uani 1 1 d . . . . .
C36 C 0.6394(4) 0.0129(2) 0.5458(4) 0.0557(13) Uani 1 1 d . . . . .
H20 H 0.655363 0.046207 0.578337 0.067 Uiso 1 1 calc R U . . .
C37 C 0.5981(4) 0.0116(3) 0.4445(4) 0.0608(15) Uani 1 1 d . . . . .
H21 H 0.583744 0.043775 0.408277 0.073 Uiso 1 1 calc R U . . .
C38 C 0.5781(4) -0.0370(3) 0.3969(4) 0.0602(15) Uani 1 1 d . . . . .
H22 H 0.554702 -0.038408 0.327952 0.072 Uiso 1 1 calc R U . . .
C39 C 0.5923(4) -0.0828(2) 0.4498(4) 0.0561(14) Uani 1 1 d . . . . .
H23 H 0.574603 -0.115825 0.416445 0.067 Uiso 1 1 calc R U . . .
C40 C 0.6322(4) -0.0825(2) 0.5519(4) 0.0522(13) Uani 1 1 d . . . . .
C41 C 0.6354(4) -0.1352(2) 0.5990(4) 0.0530(13) Uani 1 1 d . . . . .
C42 C 0.6642(5) -0.1829(3) 0.5763(4) 0.0682(18) Uani 1 1 d . . . . .
H24 H 0.695172 -0.186066 0.532509 0.082 Uiso 1 1 calc R U . . .
C43 C 0.6443(5) -0.2268(3) 0.6228(4) 0.0669(17) Uani 1 1 d . . . . .
H25 H 0.661448 -0.262184 0.614264 0.080 Uiso 1 1 calc R U . . .
C44 C 0.5985(4) -0.2140(2) 0.6809(4) 0.0551(14) Uani 1 1 d . . . . .
C45 C 0.5514(4) -0.2492(2) 0.7269(4) 0.0570(14) Uani 1 1 d . . . . .
C46 C 0.4982(5) -0.2935(2) 0.6717(4) 0.0672(17) Uani 1 1 d . . . . .
H26 H 0.500573 -0.301241 0.610757 0.081 Uiso 1 1 calc R U . . .
C47 C 0.4438(6) -0.3252(3) 0.7046(5) 0.077(2) Uani 1 1 d . . . . .
H27 H 0.410503 -0.354965 0.666878 0.092 Uiso 1 1 calc R U . . .
C48 C 0.4364(5) -0.3147(2) 0.7914(5) 0.0715(17) Uani 1 1 d . . . . .
H28 H 0.395462 -0.335630 0.811952 0.086 Uiso 1 1 calc R U . . .
C49 C 0.4901(4) -0.2729(2) 0.8482(4) 0.0604(14) Uani 1 1 d . . . . .
H29 H 0.486836 -0.266093 0.908997 0.072 Uiso 1 1 calc R U . . .
C50 C 0.5493(4) -0.2404(2) 0.8185(4) 0.0546(13) Uani 1 1 d . . . . .
C52 C 0.0788(5) 0.3535(2) 0.1395(4) 0.0629(15) Uani 1 1 d . . . . .
H39 H 0.082141 0.387032 0.173919 0.094 Uiso 1 1 calc R U . . .
H40 H 0.069044 0.360945 0.072203 0.094 Uiso 1 1 calc R U . . .
H41 H 0.024236 0.332204 0.139842 0.094 Uiso 1 1 calc R U . . .
C51 C 0.2652(5) 0.3597(2) 0.1648(4) 0.0637(15) Uani 1 1 d . . . . .
H33 H 0.275363 0.393343 0.200374 0.095 Uiso 1 1 calc R U . . .
H34 H 0.328034 0.342153 0.180681 0.095 Uiso 1 1 calc R U . . .
H35 H 0.234290 0.366637 0.094682 0.095 Uiso 1 1 calc R U . . .
S3 S 0.18885(12) 0.31777(5) 0.19861(10) 0.0585(4) Uani 1 1 d . . . . .
O1 O 0.1770(3) 0.26766(16) 0.1416(3) 0.0686(11) Uani 1 1 d . . . . .
S9 S 0.0687(5) 0.2925(3) 0.8655(5) 0.157(3) Uani 0.583(9) 1 d D U P A 4
S6 S -0.2178(5) 0.2924(3) 1.1293(5) 0.132(3) Uani 0.463(10) 1 d D U P B 5
O4 O -0.1261(8) 0.2982(5) 1.1288(9) 0.099(4) Uani 0.463(10) 1 d D U P B 5
C57 C -0.3163(13) 0.3007(12) 1.0227(14) 0.137(7) Uani 0.463(10) 1 d D U P B 5
H42 H -0.375847 0.295589 1.033497 0.206 Uiso 0.463(10) 1 calc R U P B 5
H43 H -0.315722 0.336729 0.997980 0.206 Uiso 0.463(10) 1 calc R U P B 5
H44 H -0.314185 0.274685 0.975097 0.206 Uiso 0.463(10) 1 calc R U P B 5
C58 C -0.2403(19) 0.2332(10) 1.176(2) 0.178(9) Uani 0.463(10) 1 d D U P B 5
H45 H -0.306730 0.233532 1.173119 0.268 Uiso 0.463(10) 1 calc R U P B 5
H46 H -0.232735 0.203279 1.138208 0.268 Uiso 0.463(10) 1 calc R U P B 5
H47 H -0.193925 0.229427 1.244290 0.268 Uiso 0.463(10) 1 calc R U P B 5
S10 S -0.257(2) 0.2793(10) 0.9988(15) 0.368(11) Uani 0.537(10) 1 d D U P B 6
O20 O -0.149(2) 0.2889(16) 1.053(4) 0.352(15) Uani 0.537(10) 1 d D U P B 6
C200 C -0.312(4) 0.3296(17) 1.045(5) 0.354(16) Uani 0.537(10) 1 d D U P B 6
H48 H -0.383392 0.326099 1.013094 0.532 Uiso 0.537(10) 1 calc R U P B 6
H49 H -0.290917 0.325152 1.115206 0.532 Uiso 0.537(10) 1 calc R U P B 6
H50 H -0.293214 0.364804 1.030997 0.532 Uiso 0.537(10) 1 calc R U P B 6
C201 C -0.285(4) 0.2254(15) 1.059(4) 0.337(15) Uani 0.537(10) 1 d D U P B 6
H51 H -0.354597 0.217412 1.026577 0.506 Uiso 0.537(10) 1 calc R U P B 6
H52 H -0.247284 0.194160 1.055908 0.506 Uiso 0.537(10) 1 calc R U P B 6
H53 H -0.268463 0.234909 1.126831 0.506 Uiso 0.537(10) 1 calc R U P B 6
S12 S 0.08295(10) 0.50395(6) 0.87905(10) 0.0575(4) Uani 1 1 d D U . . .
O21 O -0.0252(3) 0.50668(16) 0.8468(3) 0.0574(10) Uani 1 1 d D U . . .
C203 C 0.1281(5) 0.4610(3) 0.9818(5) 0.0769(19) Uani 1 1 d D U . . .
H54 H 0.198991 0.458209 1.005232 0.115 Uiso 1 1 calc R U . . .
H55 H 0.111307 0.475526 1.033629 0.115 Uiso 1 1 calc R U . . .
H56 H 0.098859 0.425733 0.963278 0.115 Uiso 1 1 calc R U . . .
C202 C 0.1282(5) 0.5646(3) 0.9427(5) 0.0783(19) Uani 1 1 d D U . . .
H57 H 0.199279 0.565388 0.966015 0.117 Uiso 1 1 calc R U . . .
H58 H 0.100270 0.594693 0.898822 0.117 Uiso 1 1 calc R U . . .
H59 H 0.110000 0.567044 0.998285 0.117 Uiso 1 1 calc R U . . .
S14 S 0.0846(3) 0.3282(2) 0.8380(3) 0.076(2) Uani 0.417(9) 1 d D U P A 3
O22 O -0.0063(9) 0.3470(5) 0.8576(8) 0.081(4) Uani 0.417(9) 1 d D U P A 3
C205 C 0.0469(17) 0.3043(10) 0.7178(10) 0.097(6) Uani 0.417(9) 1 d D U P A 3
H60 H 0.103957 0.292728 0.706718 0.145 Uiso 0.417(9) 1 calc R U P A 3
H61 H 0.002625 0.274130 0.708044 0.145 Uiso 0.417(9) 1 calc R U P A 3
H62 H 0.013325 0.332667 0.671813 0.145 Uiso 0.417(9) 1 calc R U P A 3
C206 C 0.1140(14) 0.2613(5) 0.8844(14) 0.083(5) Uani 0.417(9) 1 d D U P A 3
H63 H 0.170268 0.248522 0.873261 0.124 Uiso 0.417(9) 1 calc R U P A 3
H64 H 0.129624 0.261169 0.954396 0.124 Uiso 0.417(9) 1 calc R U P A 3
H65 H 0.058167 0.238016 0.850861 0.124 Uiso 0.417(9) 1 calc R U P A 3
C207 C -0.0435(8) 0.2882(4) 0.8686(10) 0.091(4) Uani 0.583(9) 1 d D U P A 4
H66 H -0.069113 0.252129 0.850770 0.136 Uiso 0.583(9) 1 calc R U P A 4
H67 H -0.038136 0.296422 0.934314 0.136 Uiso 0.583(9) 1 calc R U P A 4
H68 H -0.087706 0.313672 0.822309 0.136 Uiso 0.583(9) 1 calc R U P A 4
C204 C 0.076(2) 0.3124(10) 0.7562(12) 0.149(7) Uani 0.583(9) 1 d D U P A 4
H69 H 0.073764 0.280970 0.716832 0.223 Uiso 0.583(9) 1 calc R U P A 4
H70 H 0.020940 0.335756 0.719925 0.223 Uiso 0.583(9) 1 calc R U P A 4
H71 H 0.137061 0.331565 0.771020 0.223 Uiso 0.583(9) 1 calc R U P A 4
O23 O 0.0745(17) 0.3506(7) 0.8958(15) 0.192(7) Uani 0.583(9) 1 d D U P A 4
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
S1 C34 1.732(5) . ?
S1 C31 1.735(5) . ?
S2 C41 1.723(6) . ?
S2 C44 1.731(5) . ?
N1 C4 1.349(6) . ?
N1 C1 1.388(7) . ?
N1 H1 0.8800 . ?
N2 C11 1.374(6) . ?
N2 C14 1.377(6) . ?
N2 H2 0.8800 . ?
N3 C24 1.382(6) . ?
N3 C21 1.389(6) . ?
N3 H3 0.8800 . ?
C1 C2 1.362(7) . ?
C1 C50 1.481(7) 3_657 ?
C2 C3 1.431(7) . ?
C2 H4 0.9500 . ?
C3 C4 1.399(7) . ?
C3 C12 1.444(7) . ?
C4 C5 1.444(8) . ?
C5 C6 1.408(8) . ?
C5 C10 1.417(7) . ?
C6 C7 1.369(9) . ?
C6 H5 0.9500 . ?
C7 C8 1.421(8) . ?
C7 H6 0.9500 . ?
C8 C9 1.367(8) . ?
C8 H7 0.9500 . ?
C9 C10 1.418(8) . ?
C9 H8 0.9500 . ?
C10 C11 1.439(7) . ?
C11 C12 1.391(7) . ?
C12 C13 1.424(7) . ?
C13 C14 1.407(7) . ?
C13 C22 1.447(7) . ?
C14 C15 1.434(7) . ?
C15 C16 1.401(7) . ?
C15 C20 1.423(7) . ?
C16 C17 1.382(7) . ?
C16 H9 0.9500 . ?
C17 C18 1.408(8) . ?
C17 H10 0.9500 . ?
C18 C19 1.366(7) . ?
C18 H11 0.9500 . ?
C19 C20 1.396(7) . ?
C19 H12 0.9500 . ?
C20 C21 1.424(7) . ?
C21 C22 1.394(6) . ?
C22 C23 1.417(7) . ?
C23 C24 1.389(7) . ?
C23 H13 0.9500 . ?
C24 C25 1.456(7) . ?
C25 C26 1.391(7) . ?
C25 C30 1.415(7) . ?
C26 C27 1.394(8) . ?
C26 H14 0.9500 . ?
C27 C28 1.371(8) . ?
C27 H15 0.9500 . ?
C28 C29 1.371(8) . ?
C28 H16 0.9500 . ?
C29 C30 1.413(8) . ?
C29 H17 0.9500 . ?
C30 C31 1.475(7) . ?
C31 C32 1.371(8) . ?
C32 C33 1.388(7) . ?
C32 H18 0.9500 . ?
C33 C34 1.377(8) . ?
C33 H19 0.9500 . ?
C34 C35 1.482(7) . ?
C35 C40 1.390(8) . ?
C35 C36 1.410(8) . ?
C36 C37 1.392(8) . ?
C36 H20 0.9500 . ?
C37 C38 1.387(9) . ?
C37 H21 0.9500 . ?
C38 C39 1.368(8) . ?
C38 H22 0.9500 . ?
C39 C40 1.404(7) . ?
C39 H23 0.9500 . ?
C40 C41 1.495(8) . ?
C41 C42 1.364(8) . ?
C42 C43 1.402(10) . ?
C42 H24 0.9500 . ?
C43 C44 1.350(8) . ?
C43 H25 0.9500 . ?
C44 C45 1.470(9) . ?
C45 C50 1.407(8) . ?
C45 C46 1.426(8) . ?
C46 C47 1.369(10) . ?
C46 H26 0.9500 . ?
C47 C48 1.379(10) . ?
C47 H27 0.9500 . ?
C48 C49 1.389(8) . ?
C48 H28 0.9500 . ?
C49 C50 1.408(9) . ?
C49 H29 0.9500 . ?
C52 S3 1.773(6) . ?
C52 H39 0.9800 . ?
C52 H40 0.9800 . ?
C52 H41 0.9800 . ?
C51 S3 1.776(6) . ?
C51 H33 0.9800 . ?
C51 H34 0.9800 . ?
C51 H35 0.9800 . ?
S3 O1 1.494(4) . ?
S9 O23 1.523(17) . ?
S9 C207 1.708(9) . ?
S9 C204 1.762(10) . ?
S6 O4 1.389(11) . ?
S6 C57 1.698(14) . ?
S6 C58 1.739(15) . ?
C57 H42 0.9800 . ?
C57 H43 0.9800 . ?
C57 H44 0.9800 . ?
C58 H45 0.9800 . ?
C58 H46 0.9800 . ?
C58 H47 0.9800 . ?
S10 O20 1.512(19) . ?
S10 C201 1.769(19) . ?
S10 C200 1.798(19) . ?
C200 H48 0.9800 . ?
C200 H49 0.9800 . ?
C200 H50 0.9800 . ?
C201 H51 0.9800 . ?
C201 H52 0.9800 . ?
C201 H53 0.9800 . ?
S12 O21 1.498(4) . ?
S12 C203 1.778(6) . ?
S12 C202 1.783(7) . ?
C203 H54 0.9800 . ?
C203 H55 0.9800 . ?
C203 H56 0.9800 . ?
C202 H57 0.9800 . ?
C202 H58 0.9800 . ?
C202 H59 0.9800 . ?
S14 O22 1.582(15) . ?
S14 C205 1.766(9) . ?
S14 C206 1.805(9) . ?
C205 H60 0.9800 . ?
C205 H61 0.9800 . ?
C205 H62 0.9800 . ?
C206 H63 0.9800 . ?
C206 H64 0.9800 . ?
C206 H65 0.9800 . ?
C207 H66 0.9800 . ?
C207 H67 0.9800 . ?
C207 H68 0.9800 . ?
C204 H69 0.9800 . ?
C204 H70 0.9800 . ?
C204 H71 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
C34 S1 C31 92.7(2) . . ?
C41 S2 C44 93.1(3) . . ?
C4 N1 C1 109.0(4) . . ?
C4 N1 H1 125.5 . . ?
C1 N1 H1 125.5 . . ?
C11 N2 C14 108.6(4) . . ?
C11 N2 H2 125.7 . . ?
C14 N2 H2 125.7 . . ?
C24 N3 C21 109.9(4) . . ?
C24 N3 H3 125.1 . . ?
C21 N3 H3 125.1 . . ?
C2 C1 N1 108.5(4) . . ?
C2 C1 C50 129.6(5) . 3_657 ?
N1 C1 C50 121.6(4) . 3_657 ?
C1 C2 C3 107.7(5) . . ?
C1 C2 H4 126.2 . . ?
C3 C2 H4 126.2 . . ?
C4 C3 C2 105.9(4) . . ?
C4 C3 C12 118.1(5) . . ?
C2 C3 C12 136.0(5) . . ?
N1 C4 C3 109.0(4) . . ?
N1 C4 C5 126.7(5) . . ?
C3 C4 C5 124.3(4) . . ?
C6 C5 C10 118.7(5) . . ?
C6 C5 C4 123.9(5) . . ?
C10 C5 C4 117.3(5) . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H5 119.4 . . ?
C5 C6 H5 119.4 . . ?
C6 C7 C8 120.2(5) . . ?
C6 C7 H6 119.9 . . ?
C8 C7 H6 119.9 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H7 120.2 . . ?
C7 C8 H7 120.2 . . ?
C8 C9 C10 121.0(5) . . ?
C8 C9 H8 119.5 . . ?
C10 C9 H8 119.5 . . ?
C5 C10 C9 119.3(5) . . ?
C5 C10 C11 117.6(5) . . ?
C9 C10 C11 123.0(5) . . ?
N2 C11 C12 109.2(4) . . ?
N2 C11 C10 125.7(5) . . ?
C12 C11 C10 125.0(4) . . ?
C11 C12 C13 106.9(4) . . ?
C11 C12 C3 117.5(4) . . ?
C13 C12 C3 135.5(5) . . ?
C14 C13 C12 106.7(4) . . ?
C14 C13 C22 116.6(4) . . ?
C12 C13 C22 136.5(4) . . ?
N2 C14 C13 108.5(4) . . ?
N2 C14 C15 125.6(4) . . ?
C13 C14 C15 125.5(4) . . ?
C16 C15 C20 119.1(4) . . ?
C16 C15 C14 123.8(5) . . ?
C20 C15 C14 116.9(4) . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H9 119.6 . . ?
C15 C16 H9 119.6 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H10 120.1 . . ?
C18 C17 H10 120.1 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H11 120.0 . . ?
C17 C18 H11 120.0 . . ?
C18 C19 C20 121.5(5) . . ?
C18 C19 H12 119.2 . . ?
C20 C19 H12 119.2 . . ?
C19 C20 C15 118.7(4) . . ?
C19 C20 C21 124.2(5) . . ?
C15 C20 C21 117.0(4) . . ?
N3 C21 C22 107.4(4) . . ?
N3 C21 C20 126.6(4) . . ?
C22 C21 C20 126.0(4) . . ?
C21 C22 C23 107.2(4) . . ?
C21 C22 C13 117.3(4) . . ?
C23 C22 C13 135.4(4) . . ?
C24 C23 C22 108.4(4) . . ?
C24 C23 H13 125.8 . . ?
C22 C23 H13 125.8 . . ?
N3 C24 C23 107.1(4) . . ?
N3 C24 C25 123.2(4) . . ?
C23 C24 C25 129.7(4) . . ?
C26 C25 C30 117.9(5) . . ?
C26 C25 C24 117.5(4) . . ?
C30 C25 C24 124.6(4) . . ?
C25 C26 C27 121.9(5) . . ?
C25 C26 H14 119.0 . . ?
C27 C26 H14 119.0 . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 H15 120.1 . . ?
C26 C27 H15 120.1 . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H16 120.1 . . ?
C27 C28 H16 120.1 . . ?
C28 C29 C30 121.5(5) . . ?
C28 C29 H17 119.3 . . ?
C30 C29 H17 119.3 . . ?
C29 C30 C25 118.7(5) . . ?
C29 C30 C31 116.3(5) . . ?
C25 C30 C31 124.9(5) . . ?
C32 C31 C30 127.1(5) . . ?
C32 C31 S1 109.6(4) . . ?
C30 C31 S1 123.1(4) . . ?
C31 C32 C33 114.2(5) . . ?
C31 C32 H18 122.9 . . ?
C33 C32 H18 122.9 . . ?
C34 C33 C32 113.9(5) . . ?
C34 C33 H19 123.1 . . ?
C32 C33 H19 123.1 . . ?
C33 C34 C35 129.8(5) . . ?
C33 C34 S1 109.6(4) . . ?
C35 C34 S1 120.4(4) . . ?
C40 C35 C36 118.6(5) . . ?
C40 C35 C34 123.5(5) . . ?
C36 C35 C34 118.0(5) . . ?
C37 C36 C35 121.1(6) . . ?
C37 C36 H20 119.5 . . ?
C35 C36 H20 119.5 . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 H21 120.2 . . ?
C36 C37 H21 120.2 . . ?
C39 C38 C37 119.5(5) . . ?
C39 C38 H22 120.2 . . ?
C37 C38 H22 120.2 . . ?
C38 C39 C40 121.9(6) . . ?
C38 C39 H23 119.1 . . ?
C40 C39 H23 119.1 . . ?
C35 C40 C39 119.2(5) . . ?
C35 C40 C41 125.1(4) . . ?
C39 C40 C41 115.5(5) . . ?
C42 C41 C40 127.9(5) . . ?
C42 C41 S2 109.0(5) . . ?
C40 C41 S2 122.3(4) . . ?
C41 C42 C43 114.5(5) . . ?
C41 C42 H24 122.8 . . ?
C43 C42 H24 122.8 . . ?
C44 C43 C42 113.6(5) . . ?
C44 C43 H25 123.2 . . ?
C42 C43 H25 123.2 . . ?
C43 C44 C45 128.9(5) . . ?
C43 C44 S2 109.8(5) . . ?
C45 C44 S2 120.5(4) . . ?
C50 C45 C46 117.6(6) . . ?
C50 C45 C44 124.7(5) . . ?
C46 C45 C44 117.5(5) . . ?
C47 C46 C45 121.4(6) . . ?
C47 C46 H26 119.3 . . ?
C45 C46 H26 119.3 . . ?
C46 C47 C48 121.3(6) . . ?
C46 C47 H27 119.4 . . ?
C48 C47 H27 119.4 . . ?
C47 C48 C49 118.5(7) . . ?
C47 C48 H28 120.8 . . ?
C49 C48 H28 120.8 . . ?
C48 C49 C50 122.1(6) . . ?
C48 C49 H29 119.0 . . ?
C50 C49 H29 119.0 . . ?
C45 C50 C49 119.0(5) . . ?
C45 C50 C1 123.8(6) . 3_657 ?
C49 C50 C1 117.1(5) . 3_657 ?
S3 C52 H39 109.5 . . ?
S3 C52 H40 109.5 . . ?
H39 C52 H40 109.5 . . ?
S3 C52 H41 109.5 . . ?
H39 C52 H41 109.5 . . ?
H40 C52 H41 109.5 . . ?
S3 C51 H33 109.5 . . ?
S3 C51 H34 109.5 . . ?
H33 C51 H34 109.5 . . ?
S3 C51 H35 109.5 . . ?
H33 C51 H35 109.5 . . ?
H34 C51 H35 109.5 . . ?
O1 S3 C52 105.7(3) . . ?
O1 S3 C51 106.1(3) . . ?
C52 S3 C51 97.8(3) . . ?
O23 S9 C207 89.4(9) . . ?
O23 S9 C204 89.3(9) . . ?
C207 S9 C204 118.4(11) . . ?
O4 S6 C57 118.0(10) . . ?
O4 S6 C58 116.6(11) . . ?
C57 S6 C58 104.5(11) . . ?
S6 C57 H42 109.5 . . ?
S6 C57 H43 109.5 . . ?
H42 C57 H43 109.5 . . ?
S6 C57 H44 109.5 . . ?
H42 C57 H44 109.5 . . ?
H43 C57 H44 109.5 . . ?
S6 C58 H45 109.5 . . ?
S6 C58 H46 109.5 . . ?
H45 C58 H46 109.5 . . ?
S6 C58 H47 109.5 . . ?
H45 C58 H47 109.5 . . ?
H46 C58 H47 109.5 . . ?
O20 S10 C201 105.9(16) . . ?
O20 S10 C200 104.2(16) . . ?
C201 S10 C200 95.8(13) . . ?
S10 C200 H48 109.5 . . ?
S10 C200 H49 109.5 . . ?
H48 C200 H49 109.5 . . ?
S10 C200 H50 109.5 . . ?
H48 C200 H50 109.5 . . ?
H49 C200 H50 109.5 . . ?
S10 C201 H51 109.5 . . ?
S10 C201 H52 109.5 . . ?
H51 C201 H52 109.5 . . ?
S10 C201 H53 109.5 . . ?
H51 C201 H53 109.5 . . ?
H52 C201 H53 109.5 . . ?
O21 S12 C203 107.0(3) . . ?
O21 S12 C202 105.3(3) . . ?
C203 S12 C202 97.2(4) . . ?
S12 C203 H54 109.5 . . ?
S12 C203 H55 109.5 . . ?
H54 C203 H55 109.5 . . ?
S12 C203 H56 109.5 . . ?
H54 C203 H56 109.5 . . ?
H55 C203 H56 109.5 . . ?
S12 C202 H57 109.5 . . ?
S12 C202 H58 109.5 . . ?
H57 C202 H58 109.5 . . ?
S12 C202 H59 109.5 . . ?
H57 C202 H59 109.5 . . ?
H58 C202 H59 109.5 . . ?
O22 S14 C205 110.4(8) . . ?
O22 S14 C206 107.6(7) . . ?
C205 S14 C206 90.3(11) . . ?
S14 C205 H60 109.5 . . ?
S14 C205 H61 109.5 . . ?
H60 C205 H61 109.5 . . ?
S14 C205 H62 109.5 . . ?
H60 C205 H62 109.5 . . ?
H61 C205 H62 109.5 . . ?
S14 C206 H63 109.5 . . ?
S14 C206 H64 109.5 . . ?
H63 C206 H64 109.5 . . ?
S14 C206 H65 109.5 . . ?
H63 C206 H65 109.5 . . ?
H64 C206 H65 109.5 . . ?
S9 C207 H66 109.5 . . ?
S9 C207 H67 109.5 . . ?
H66 C207 H67 109.5 . . ?
S9 C207 H68 109.5 . . ?
H66 C207 H68 109.5 . . ?
H67 C207 H68 109.5 . . ?
S9 C204 H69 109.5 . . ?
S9 C204 H70 109.5 . . ?
H69 C204 H70 109.5 . . ?
S9 C204 H71 109.5 . . ?
H69 C204 H71 109.5 . . ?
H70 C204 H71 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
C4 N1 C1 C2 0.8(6) . . . . ?
C4 N1 C1 C50 175.8(5) . . . 3_657 ?
N1 C1 C2 C3 -0.6(6) . . . . ?
C50 C1 C2 C3 -175.1(5) 3_657 . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C12 -177.1(5) . . . . ?
C1 N1 C4 C3 -0.6(6) . . . . ?
C1 N1 C4 C5 -179.3(5) . . . . ?
C2 C3 C4 N1 0.2(6) . . . . ?
C12 C3 C4 N1 178.1(4) . . . . ?
C2 C3 C4 C5 179.0(5) . . . . ?
C12 C3 C4 C5 -3.1(7) . . . . ?
N1 C4 C5 C6 -3.1(9) . . . . ?
C3 C4 C5 C6 178.4(5) . . . . ?
N1 C4 C5 C10 180.0(5) . . . . ?
C3 C4 C5 C10 1.5(8) . . . . ?
C10 C5 C6 C7 -0.8(9) . . . . ?
C4 C5 C6 C7 -177.7(5) . . . . ?
C5 C6 C7 C8 1.1(9) . . . . ?
C6 C7 C8 C9 -0.8(9) . . . . ?
C7 C8 C9 C10 0.3(8) . . . . ?
C6 C5 C10 C9 0.3(8) . . . . ?
C4 C5 C10 C9 177.4(5) . . . . ?
C6 C5 C10 C11 -176.6(5) . . . . ?
C4 C5 C10 C11 0.5(7) . . . . ?
C8 C9 C10 C5 0.0(8) . . . . ?
C8 C9 C10 C11 176.6(5) . . . . ?
C14 N2 C11 C12 2.0(5) . . . . ?
C14 N2 C11 C10 -175.2(5) . . . . ?
C5 C10 C11 N2 176.1(5) . . . . ?
C9 C10 C11 N2 -0.6(8) . . . . ?
C5 C10 C11 C12 -0.7(7) . . . . ?
C9 C10 C11 C12 -177.5(5) . . . . ?
N2 C11 C12 C13 -0.7(5) . . . . ?
C10 C11 C12 C13 176.6(4) . . . . ?
N2 C11 C12 C3 -178.2(4) . . . . ?
C10 C11 C12 C3 -0.9(7) . . . . ?
C4 C3 C12 C11 2.7(7) . . . . ?
C2 C3 C12 C11 179.8(5) . . . . ?
C4 C3 C12 C13 -173.8(5) . . . . ?
C2 C3 C12 C13 3.2(10) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C3 C12 C13 C14 176.0(5) . . . . ?
C11 C12 C13 C22 -175.7(5) . . . . ?
C3 C12 C13 C22 1.2(9) . . . . ?
C11 N2 C14 C13 -2.6(5) . . . . ?
C11 N2 C14 C15 171.3(4) . . . . ?
C12 C13 C14 N2 2.1(5) . . . . ?
C22 C13 C14 N2 178.1(4) . . . . ?
C12 C13 C14 C15 -171.7(4) . . . . ?
C22 C13 C14 C15 4.3(7) . . . . ?
N2 C14 C15 C16 5.6(7) . . . . ?
C13 C14 C15 C16 178.4(5) . . . . ?
N2 C14 C15 C20 -170.0(4) . . . . ?
C13 C14 C15 C20 2.8(7) . . . . ?
C20 C15 C16 C17 3.3(7) . . . . ?
C14 C15 C16 C17 -172.1(5) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C16 C17 C18 C19 -2.9(8) . . . . ?
C17 C18 C19 C20 3.1(7) . . . . ?
C18 C19 C20 C15 -0.1(7) . . . . ?
C18 C19 C20 C21 178.4(5) . . . . ?
C16 C15 C20 C19 -3.1(7) . . . . ?
C14 C15 C20 C19 172.6(4) . . . . ?
C16 C15 C20 C21 178.3(4) . . . . ?
C14 C15 C20 C21 -5.9(6) . . . . ?
C24 N3 C21 C22 -0.2(5) . . . . ?
C24 N3 C21 C20 176.6(4) . . . . ?
C19 C20 C21 N3 7.5(7) . . . . ?
C15 C20 C21 N3 -174.1(4) . . . . ?
C19 C20 C21 C22 -176.3(4) . . . . ?
C15 C20 C21 C22 2.2(7) . . . . ?
N3 C21 C22 C23 0.1(5) . . . . ?
C20 C21 C22 C23 -176.7(4) . . . . ?
N3 C21 C22 C13 -178.2(4) . . . . ?
C20 C21 C22 C13 5.0(7) . . . . ?
C14 C13 C22 C21 -7.8(6) . . . . ?
C12 C13 C22 C21 166.6(5) . . . . ?
C14 C13 C22 C23 174.5(5) . . . . ?
C12 C13 C22 C23 -11.1(9) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C13 C22 C23 C24 177.9(5) . . . . ?
C21 N3 C24 C23 0.3(5) . . . . ?
C21 N3 C24 C25 178.2(4) . . . . ?
C22 C23 C24 N3 -0.2(5) . . . . ?
C22 C23 C24 C25 -177.9(4) . . . . ?
N3 C24 C25 C26 -154.8(4) . . . . ?
C23 C24 C25 C26 22.6(7) . . . . ?
N3 C24 C25 C30 22.4(7) . . . . ?
C23 C24 C25 C30 -160.2(5) . . . . ?
C30 C25 C26 C27 -5.5(7) . . . . ?
C24 C25 C26 C27 171.9(5) . . . . ?
C25 C26 C27 C28 0.9(8) . . . . ?
C26 C27 C28 C29 3.3(9) . . . . ?
C27 C28 C29 C30 -2.9(9) . . . . ?
C28 C29 C30 C25 -1.7(8) . . . . ?
C28 C29 C30 C31 177.9(5) . . . . ?
C26 C25 C30 C29 5.8(7) . . . . ?
C24 C25 C30 C29 -171.4(5) . . . . ?
C26 C25 C30 C31 -173.9(5) . . . . ?
C24 C25 C30 C31 8.9(8) . . . . ?
C29 C30 C31 C32 45.9(8) . . . . ?
C25 C30 C31 C32 -134.5(6) . . . . ?
C29 C30 C31 S1 -127.9(5) . . . . ?
C25 C30 C31 S1 51.8(7) . . . . ?
C34 S1 C31 C32 2.4(4) . . . . ?
C34 S1 C31 C30 177.1(5) . . . . ?
C30 C31 C32 C33 -176.4(5) . . . . ?
S1 C31 C32 C33 -1.9(6) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C32 C33 C34 C35 177.1(5) . . . . ?
C32 C33 C34 S1 1.5(6) . . . . ?
C31 S1 C34 C33 -2.2(4) . . . . ?
C31 S1 C34 C35 -178.3(4) . . . . ?
C33 C34 C35 C40 33.5(9) . . . . ?
S1 C34 C35 C40 -151.4(5) . . . . ?
C33 C34 C35 C36 -144.4(6) . . . . ?
S1 C34 C35 C36 30.8(7) . . . . ?
C40 C35 C36 C37 -1.3(8) . . . . ?
C34 C35 C36 C37 176.7(5) . . . . ?
C35 C36 C37 C38 -2.4(9) . . . . ?
C36 C37 C38 C39 4.9(9) . . . . ?
C37 C38 C39 C40 -3.9(9) . . . . ?
C36 C35 C40 C39 2.4(8) . . . . ?
C34 C35 C40 C39 -175.5(5) . . . . ?
C36 C35 C40 C41 -172.1(5) . . . . ?
C34 C35 C40 C41 10.1(8) . . . . ?
C38 C39 C40 C35 0.2(8) . . . . ?
C38 C39 C40 C41 175.1(5) . . . . ?
C35 C40 C41 C42 -140.5(7) . . . . ?
C39 C40 C41 C42 44.9(9) . . . . ?
C35 C40 C41 S2 51.1(8) . . . . ?
C39 C40 C41 S2 -123.5(5) . . . . ?
C44 S2 C41 C42 -0.1(5) . . . . ?
C44 S2 C41 C40 170.2(5) . . . . ?
C40 C41 C42 C43 -170.1(6) . . . . ?
S2 C41 C42 C43 -0.5(7) . . . . ?
C41 C42 C43 C44 1.0(9) . . . . ?
C42 C43 C44 C45 168.2(6) . . . . ?
C42 C43 C44 S2 -1.0(7) . . . . ?
C41 S2 C44 C43 0.7(5) . . . . ?
C41 S2 C44 C45 -169.6(4) . . . . ?
C43 C44 C45 C50 146.1(6) . . . . ?
S2 C44 C45 C50 -45.7(7) . . . . ?
C43 C44 C45 C46 -38.6(9) . . . . ?
S2 C44 C45 C46 129.6(5) . . . . ?
C50 C45 C46 C47 2.5(9) . . . . ?
C44 C45 C46 C47 -173.2(6) . . . . ?
C45 C46 C47 C48 1.6(11) . . . . ?
C46 C47 C48 C49 -3.7(10) . . . . ?
C47 C48 C49 C50 1.8(10) . . . . ?
C46 C45 C50 C49 -4.3(8) . . . . ?
C44 C45 C50 C49 171.0(5) . . . . ?
C46 C45 C50 C1 171.8(5) . . . 3_657 ?
C44 C45 C50 C1 -12.8(8) . . . 3_657 ?
C48 C49 C50 C45 2.3(9) . . . . ?
C48 C49 C50 C1 -174.1(5) . . . 3_657 ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag
N1 H1 O1  0.88 1.93 2.806(6) 170.1 1_556 yes
N2 H2 O21  0.88 2.00 2.843(5) 160.2 2_546 yes
C203 H55 O21  0.98 2.64 3.591(8) 163.1 3_567 yes
 
_refine_diff_density_max    1.668
_refine_diff_density_min   -0.889
_refine_diff_density_rms    0.121



