 
data_mol18_xdh01
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C92 H96 N10 O12 S2' 
_chemical_formula_weight          1597.90

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0192   0.0096
 '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'   0.0330   0.0189
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0517   0.0336
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3360   0.5650
 '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                    11.236(2)
_cell_length_b                    20.196(4)
_cell_length_c                    39.887(8)
_cell_angle_alpha                 90
_cell_angle_beta                  92.00(3)
_cell_angle_gamma                 90
_cell_volume                      9046(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     213(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.173          
_exptl_crystal_F_000              3384
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.1 
_exptl_crystal_size_mid           0.1 
_exptl_crystal_size_min           0.02 
_exptl_absorpt_coefficient_mu     1.016
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.903 
_exptl_absorpt_correction_T_max   0.980 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       213(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?                       
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             77969
_diffrn_reflns_av_unetI/netI      0.0722
_diffrn_reflns_av_R_equivalents   0.0717
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -41
_diffrn_reflns_limit_l_max        41
_diffrn_reflns_theta_min          6.663
_diffrn_reflns_theta_max          53.415
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.652
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.652
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.652
_reflns_number_total              10668
_reflns_number_gt                 5407
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_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      SHELXL
_refine_ls_extinction_coef        0.00000
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          10668
_refine_ls_number_parameters      1022
_refine_ls_number_restraints      60
_refine_ls_R_factor_all           0.1843
_refine_ls_R_factor_gt            0.1227
_refine_ls_wR_factor_ref          0.3890
_refine_ls_wR_factor_gt           0.3584
_refine_ls_goodness_of_fit_ref    1.267
_refine_ls_restrained_S_all       1.286
_refine_ls_shift/su_max           0.040
_refine_ls_shift/su_mean          0.012
 
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 0.9612(6) 0.2258(2) 0.11014(10) 0.263(3) Uani 1 1 d . . . . .
O1 O 0.7720(4) -0.0149(2) 0.26247(14) 0.0802(14) Uani 1 1 d . . . . .
N1 N 0.9993(5) 0.0022(3) 0.28060(18) 0.0677(16) Uani 1 1 d . . . . .
C1 C 0.6467(7) -0.0260(4) 0.2538(2) 0.099(3) Uani 1 1 d . . . . .
H1A H 0.6026 -0.0287 0.2739 0.149 Uiso 0.5 1 calc R U P . .
H1B H 0.6381 -0.0666 0.2415 0.149 Uiso 0.5 1 calc R U P . .
H1C H 0.6168 0.0100 0.2402 0.149 Uiso 0.5 1 calc R U P . .
H1D H 0.6357 -0.0282 0.2298 0.149 Uiso 0.5 1 calc R U P . .
H1E H 0.6003 0.0098 0.2623 0.149 Uiso 0.5 1 calc R U P . .
H1F H 0.6215 -0.0669 0.2635 0.149 Uiso 0.5 1 calc R U P . .
S2 S 1.4134(12) 0.0866(4) 0.1513(4) 0.546(8) Uani 1 1 d D U . . .
O2 O 0.8111(5) -0.0107(2) 0.20842(17) 0.0962(18) Uani 1 1 d . . . . .
N2 N 1.0479(5) 0.0245(3) 0.34461(17) 0.0684(16) Uani 1 1 d . . . . .
H2 H 0.9818 0.0319 0.3338 0.082 Uiso 1 1 calc R U . . .
C2 C 0.8446(8) -0.0104(3) 0.2371(3) 0.073(2) Uani 1 1 d . . . . .
O3 O 1.2673(5) -0.0226(3) 0.21272(18) 0.1059(19) Uani 1 1 d . . . . .
N3 N 0.8392(5) 0.0623(3) 0.36780(14) 0.0736(16) Uani 1 1 d . . . . .
C3 C 0.9729(7) -0.0057(3) 0.2487(2) 0.069(2) Uani 1 1 d . . . . .
O4 O 1.1255(4) 0.0136(3) 0.39782(14) 0.0997(18) Uani 1 1 d . . . . .
N4 N 0.6858(4) 0.1138(3) 0.32295(14) 0.0678(16) Uani 1 1 d . . . . .
H4 H 0.7623 0.1135 0.3224 0.081 Uiso 1 1 calc R U . . .
C4 C 1.0571(9) -0.0130(3) 0.2237(2) 0.082(2) Uani 1 1 d . . . . .
H4A H 1.0334 -0.0166 0.2012 0.099 Uiso 1 1 calc R U . . .
O5 O 0.7467(4) 0.0264(3) 0.46585(14) 0.1084(19) Uani 1 1 d . . . . .
N5 N 0.8336(5) 0.1496(3) 0.27838(13) 0.0600(14) Uani 1 1 d . . . . .
C5 C 1.1756(8) -0.0145(3) 0.2335(3) 0.080(2) Uani 1 1 d . . . . .
O6 O 0.5235(4) 0.1297(2) 0.28768(11) 0.0756(14) Uani 1 1 d . . . . .
N6 N 1.0537(5) 0.1696(2) 0.30354(16) 0.0607(15) Uani 1 1 d . . . . .
C6 C 1.2098(7) -0.0059(3) 0.2677(3) 0.076(2) Uani 1 1 d . . . . .
O7 O 1.2645(4) 0.1757(2) 0.37131(12) 0.0812(15) Uani 1 1 d . . . . .
N7 N 1.0620(5) 0.1914(3) 0.36841(15) 0.0695(16) Uani 1 1 d . . . . .
H7 H 1.0053 0.1992 0.3539 0.083 Uiso 1 1 calc R U . . .
C7 C 1.1171(7) 0.0036(3) 0.2904(2) 0.0661(19) Uani 1 1 d . . . . .
O8 O 0.6964(6) 0.2157(4) 0.47313(16) 0.155(3) Uani 1 1 d . . . . .
N8 N 0.8411(6) 0.2300(3) 0.37870(15) 0.0772(18) Uani 1 1 d . . . . .
C8 C 1.3290(7) -0.0082(4) 0.2809(3) 0.088(3) Uani 1 1 d . . . . .
H8 H 1.3914 -0.0140 0.2665 0.105 Uiso 1 1 calc R U . . .
O9 O 0.5481(5) 0.2780(3) 0.35295(15) 0.110(2) Uani 1 1 d . . . . .
N9 N 0.7250(5) 0.2821(3) 0.32646(18) 0.0819(18) Uani 1 1 d . . . . .
H9 H 0.8007 0.2804 0.3305 0.098 Uiso 1 1 calc R U . . .
C9 C 1.3520(7) -0.0019(4) 0.3142(3) 0.093(3) Uani 1 1 d . . . . .
H9A H 1.4300 -0.0055 0.3225 0.111 Uiso 1 1 calc R U . . .
O10 O 0.8341(5) 0.3360(2) 0.18361(15) 0.0900(16) Uani 1 1 d . . . . .
N10 N 0.8975(6) 0.3143(3) 0.28612(15) 0.0699(16) Uani 1 1 d . . . . .
C10 C 1.2612(7) 0.0099(3) 0.3363(2) 0.082(2) Uani 1 1 d . . . . .
H10 H 1.2793 0.0162 0.3590 0.098 Uiso 1 1 calc R U . . .
O11 O 1.1950(5) 0.3361(2) 0.26395(15) 0.0882(16) Uani 1 1 d . . . . .
C11 C 1.2381(9) -0.0315(4) 0.1776(3) 0.122(4) Uani 1 1 d . . . . .
H11A H 1.1997 0.0079 0.1684 0.147 Uiso 1 1 calc R U . . .
H11B H 1.1845 -0.0687 0.1743 0.147 Uiso 1 1 calc R U . . .
O12 O 1.1135(4) 0.3334(2) 0.31452(16) 0.0863(15) Uani 1 1 d . . . . .
C12 C 1.3513(13) -0.0438(6) 0.1610(4) 0.203(7) Uani 1 1 d D . . . .
H12A H 1.3362 -0.0467 0.1369 0.244 Uiso 1 1 calc R U . . .
H12B H 1.3840 -0.0858 0.1686 0.244 Uiso 1 1 calc R U . . .
C13 C 1.4460(17) 0.0132(9) 0.1688(4) 0.266(9) Uani 1 1 d D U . . .
H13A H 1.5227 -0.0011 0.1610 0.320 Uiso 1 1 calc R U . . .
H13B H 1.4537 0.0190 0.1929 0.320 Uiso 1 1 calc R U . . .
C16 C 1.0429(7) 0.0261(4) 0.3781(2) 0.081(2) Uani 1 1 d . . . . .
C17 C 0.9182(6) 0.0393(4) 0.3904(2) 0.077(2) Uani 1 1 d . . . . .
C18 C 0.8948(7) 0.0271(4) 0.4236(2) 0.091(3) Uani 1 1 d . . . . .
H18 H 0.9554 0.0129 0.4383 0.110 Uiso 1 1 calc R U . . .
C19 C 0.7808(7) 0.0361(4) 0.4348(2) 0.094(3) Uani 1 1 d . . . . .
C20 C 0.6931(6) 0.0621(4) 0.4113(2) 0.085(2) Uani 1 1 d . . . . .
C21 C 0.7274(6) 0.0743(4) 0.37832(19) 0.070(2) Uani 1 1 d . . . . .
C22 C 0.5749(7) 0.0736(5) 0.4203(2) 0.103(3) Uani 1 1 d . . . . .
H22 H 0.5520 0.0662 0.4421 0.124 Uiso 1 1 calc R U . . .
C23 C 0.4935(6) 0.0958(4) 0.3963(2) 0.091(3) Uani 1 1 d . . . . .
H23 H 0.4147 0.1019 0.4020 0.109 Uiso 1 1 calc R U . . .
C24 C 0.5269(6) 0.1094(4) 0.36372(19) 0.081(2) Uani 1 1 d . . . . .
H24 H 0.4710 0.1261 0.3481 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6421(6) 0.0985(4) 0.3545(2) 0.074(2) Uani 1 1 d . . . . .
C26 C 0.8334(6) 0.0014(5) 0.4900(2) 0.115(3) Uani 1 1 d . . . . .
H26A H 0.8976 0.0331 0.4933 0.138 Uiso 1 1 calc R U . . .
H26B H 0.8668 -0.0398 0.4820 0.138 Uiso 1 1 calc R U . . .
C27 C 0.7719(9) -0.0104(7) 0.5230(3) 0.139(4) Uani 1 1 d . . . . .
H27 H 0.8313 -0.0290 0.5389 0.166 Uiso 1 1 calc R U . . .
C28 C 0.7255(14) 0.0515(8) 0.5383(3) 0.223(8) Uani 1 1 d . . . . .
H28A H 0.6858 0.0408 0.5585 0.334 Uiso 0.5 1 calc R U P . .
H28B H 0.6702 0.0724 0.5227 0.334 Uiso 0.5 1 calc R U P . .
H28C H 0.7905 0.0810 0.5434 0.334 Uiso 0.5 1 calc R U P . .
H28D H 0.7452 0.0887 0.5246 0.334 Uiso 0.5 1 calc R U P . .
H28E H 0.7608 0.0571 0.5603 0.334 Uiso 0.5 1 calc R U P . .
H28F H 0.6405 0.0485 0.5397 0.334 Uiso 0.5 1 calc R U P . .
C29 C 0.6750(9) -0.0626(8) 0.5173(3) 0.194(7) Uani 1 1 d . . . . .
H29A H 0.6341 -0.0695 0.5377 0.291 Uiso 0.5 1 calc R U P . .
H29B H 0.7106 -0.1034 0.5104 0.291 Uiso 0.5 1 calc R U P . .
H29C H 0.6193 -0.0476 0.5001 0.291 Uiso 0.5 1 calc R U P . .
H29D H 0.6752 -0.0775 0.4944 0.291 Uiso 0.5 1 calc R U P . .
H29E H 0.5988 -0.0437 0.5218 0.291 Uiso 0.5 1 calc R U P . .
H29F H 0.6900 -0.0994 0.5320 0.291 Uiso 0.5 1 calc R U P . .
C30 C 0.6319(7) 0.1287(3) 0.2940(2) 0.0633(18) Uani 1 1 d . . . . .
C31 C 0.7231(6) 0.1438(3) 0.26724(18) 0.0615(18) Uani 1 1 d . . . . .
C32 C 0.6893(7) 0.1486(3) 0.23222(19) 0.0694(19) Uani 1 1 d . . . . .
H32 H 0.6098 0.1466 0.2250 0.083 Uiso 1 1 calc R U . . .
C33 C 0.7772(7) 0.1561(3) 0.21011(18) 0.070(2) Uani 1 1 d . . . . .
H33 H 0.7586 0.1588 0.1872 0.084 Uiso 1 1 calc R U . . .
C34 C 0.8968(7) 0.1600(3) 0.22181(19) 0.0649(19) Uani 1 1 d . . . . .
C35 C 0.9205(6) 0.1587(3) 0.25649(19) 0.0609(18) Uani 1 1 d . . . . .
C36 C 0.9982(8) 0.1641(3) 0.20068(19) 0.078(2) Uani 1 1 d . . . . .
H36 H 0.9853 0.1659 0.1775 0.094 Uiso 1 1 calc R U . . .
C37 C 1.1134(7) 0.1656(3) 0.2136(2) 0.073(2) Uani 1 1 d . . . . .
H37 H 1.1766 0.1660 0.1992 0.087 Uiso 1 1 calc R U . . .
C38 C 1.1361(6) 0.1666(3) 0.2483(2) 0.0643(19) Uani 1 1 d . . . . .
C39 C 1.0388(6) 0.1647(3) 0.27017(19) 0.0559(17) Uani 1 1 d . . . . .
C40 C 1.2502(6) 0.1700(3) 0.2642(2) 0.071(2) Uani 1 1 d . . . . .
H40 H 1.3172 0.1694 0.2511 0.086 Uiso 1 1 calc R U . . .
C41 C 1.2645(6) 0.1741(3) 0.2984(2) 0.069(2) Uani 1 1 d . . . . .
H41 H 1.3399 0.1765 0.3088 0.083 Uiso 1 1 calc R U . . .
C42 C 1.1633(6) 0.1746(3) 0.31695(18) 0.0612(18) Uani 1 1 d . . . . .
C43 C 1.1698(7) 0.1809(3) 0.3551(2) 0.068(2) Uani 1 1 d . . . . .
C44 C 1.0278(6) 0.1915(4) 0.4015(2) 0.073(2) Uani 1 1 d . . . . .
C45 C 1.1006(7) 0.1735(4) 0.4280(2) 0.088(2) Uani 1 1 d . . . . .
H45 H 1.1801 0.1630 0.4251 0.105 Uiso 1 1 calc R U . . .
C46 C 1.0506(9) 0.1714(4) 0.4602(2) 0.106(3) Uani 1 1 d . . . . .
H46 H 1.0998 0.1593 0.4785 0.127 Uiso 1 1 calc R U . . .
C47 C 0.9347(9) 0.1861(5) 0.4660(2) 0.119(3) Uani 1 1 d . . . . .
H47 H 0.9048 0.1833 0.4874 0.142 Uiso 1 1 calc R U . . .
C48 C 0.8626(8) 0.2054(5) 0.4384(2) 0.104(3) Uani 1 1 d . . . . .
C49 C 0.9081(7) 0.2088(4) 0.4064(2) 0.082(2) Uani 1 1 d . . . . .
C50 C 0.7384(9) 0.2214(5) 0.4415(3) 0.118(3) Uani 1 1 d . . . . .
C51 C 0.6726(8) 0.2416(5) 0.4137(3) 0.106(3) Uani 1 1 d . . . . .
H51 H 0.5926 0.2526 0.4153 0.127 Uiso 1 1 calc R U . . .
C53 C 0.5697(9) 0.2316(7) 0.4769(3) 0.178(5) Uani 1 1 d D . . . .
H53A H 0.5191 0.1996 0.4651 0.214 Uiso 1 1 calc R U . . .
H53B H 0.5514 0.2755 0.4683 0.214 Uiso 1 1 calc R U . . .
C54 C 0.5524(13) 0.2281(11) 0.5158(4) 0.274(13) Uani 1 1 d D . . . .
H54 H 0.5658 0.1811 0.5209 0.329 Uiso 1 1 calc R U . . .
C55 C 0.642(2) 0.2644(15) 0.5416(5) 0.43(3) Uani 1 1 d D . . . .
H55A H 0.6268 0.2503 0.5641 0.648 Uiso 0.5 1 calc R U P . .
H55B H 0.6314 0.3115 0.5399 0.648 Uiso 0.5 1 calc R U P . .
H55C H 0.7227 0.2534 0.5365 0.648 Uiso 0.5 1 calc R U P . .
H55D H 0.6938 0.2931 0.5296 0.648 Uiso 0.5 1 calc R U P . .
H55E H 0.6892 0.2320 0.5537 0.648 Uiso 0.5 1 calc R U P . .
H55F H 0.5979 0.2901 0.5572 0.648 Uiso 0.5 1 calc R U P . .
C56 C 0.4132(12) 0.2358(10) 0.5191(4) 0.280(10) Uani 1 1 d D . . . .
H56A H 0.3729 0.2023 0.5059 0.420 Uiso 0.5 1 calc R U P . .
H56B H 0.3888 0.2788 0.5112 0.420 Uiso 0.5 1 calc R U P . .
H56C H 0.3932 0.2310 0.5422 0.420 Uiso 0.5 1 calc R U P . .
H56D H 0.3971 0.2724 0.5336 0.420 Uiso 0.5 1 calc R U P . .
H56E H 0.3812 0.1959 0.5283 0.420 Uiso 0.5 1 calc R U P . .
H56F H 0.3767 0.2437 0.4973 0.420 Uiso 0.5 1 calc R U P . .
C57 C 0.6562(9) 0.2695(4) 0.3529(2) 0.090(2) Uani 1 1 d . . . . .
C58 C 0.6891(7) 0.2977(3) 0.2933(2) 0.073(2) Uani 1 1 d . . . . .
C59 C 0.9864(7) 0.3257(3) 0.2659(2) 0.067(2) Uani 1 1 d . . . . .
C60 C 0.9710(8) 0.3330(3) 0.2312(2) 0.074(2) Uani 1 1 d . . . . .
H60 H 1.0361 0.3395 0.2179 0.089 Uiso 1 1 calc R U . . .
C61 C 0.8588(8) 0.3305(3) 0.2173(2) 0.074(2) Uani 1 1 d . . . . .
C62 C 0.7614(7) 0.3215(3) 0.2376(2) 0.070(2) Uani 1 1 d . . . . .
C63 C 0.7862(7) 0.3108(3) 0.2716(2) 0.070(2) Uani 1 1 d . . . . .
C64 C 0.9306(9) 0.3453(5) 0.1617(3) 0.116(3) Uani 1 1 d . . . . .
H64A H 0.9852 0.3082 0.1640 0.139 Uiso 1 1 calc R U . . .
H64B H 0.9737 0.3853 0.1680 0.139 Uiso 1 1 calc R U . . .
C65 C 0.8861(13) 0.3505(7) 0.1267(3) 0.167(5) Uani 1 1 d . . . . .
H65A H 0.8196 0.3811 0.1260 0.200 Uiso 1 1 calc R U . . .
H65B H 0.9485 0.3702 0.1138 0.200 Uiso 1 1 calc R U . . .
C66 C 0.8498(15) 0.2933(10) 0.1108(4) 0.241(8) Uani 1 1 d D . . . .
H66A H 0.8262 0.3041 0.0879 0.289 Uiso 1 1 calc R U . . .
H66B H 0.7798 0.2769 0.1217 0.289 Uiso 1 1 calc R U . . .
C67 C 1.046(2) 0.2326(8) 0.0698(4) 0.320(16) Uani 1 1 d D . . . .
C68 C 0.9970(12) 0.3077(7) 0.0628(3) 0.197(6) Uani 1 1 d D . . . .
H68A H 0.9123 0.3087 0.0651 0.296 Uiso 0.5 1 calc R U P . .
H68B H 1.0157 0.3209 0.0405 0.296 Uiso 0.5 1 calc R U P . .
H68C H 1.0342 0.3376 0.0787 0.296 Uiso 0.5 1 calc R U P . .
H68D H 1.0625 0.3361 0.0577 0.296 Uiso 0.5 1 calc R U P . .
H68E H 0.9591 0.3239 0.0824 0.296 Uiso 0.5 1 calc R U P . .
H68F H 0.9406 0.3072 0.0442 0.296 Uiso 0.5 1 calc R U P . .
C73 C 0.5737(7) 0.2987(3) 0.2818(2) 0.080(2) Uani 1 1 d . . . . .
H73 H 0.5113 0.2917 0.2962 0.096 Uiso 1 1 calc R U . . .
C78 C 1.1102(8) 0.3319(3) 0.2811(3) 0.073(2) Uani 1 1 d . . . . .
C81 C 0.7283(7) 0.2453(4) 0.3833(2) 0.085(2) Uani 1 1 d . . . . .
C82 C 1.1466(6) 0.0122(3) 0.3247(2) 0.069(2) Uani 1 1 d . . . . .
C83 C 0.5524(8) 0.3108(4) 0.2469(3) 0.092(3) Uani 1 1 d . . . . .
H83 H 0.4741 0.3115 0.2386 0.110 Uiso 1 1 calc R U . . .
C84 C 0.6419(9) 0.3216(4) 0.2251(2) 0.087(2) Uani 1 1 d . . . . .
H84 H 0.6244 0.3288 0.2025 0.105 Uiso 1 1 calc R U . . .
C100 C 0.4009(12) 0.2791(5) 0.1641(3) 0.39(2) Uani 1 1 d G . . . .
H100 H 0.4265 0.2361 0.1687 0.465 Uiso 1 1 calc R U . . .
C101 C 0.3071(11) 0.3059(7) 0.1814(2) 0.322(18) Uani 1 1 d G . . . .
H101 H 0.2699 0.2808 0.1976 0.386 Uiso 1 1 calc R U . . .
C102 C 0.2689(8) 0.3701(7) 0.1746(3) 0.241(12) Uani 1 1 d G . . . .
H102 H 0.2062 0.3880 0.1862 0.289 Uiso 1 1 calc R U . . .
C103 C 0.3245(11) 0.4075(4) 0.1504(3) 0.263(12) Uani 1 1 d G . . . .
H103 H 0.2989 0.4504 0.1458 0.316 Uiso 1 1 calc R U . . .
C104 C 0.4183(11) 0.3807(6) 0.1331(2) 0.315(19) Uani 1 1 d G . . . .
C105 C 0.4565(9) 0.3165(6) 0.1399(3) 0.37(2) Uani 1 1 d G . . . .
H105 H 0.5193 0.2986 0.1283 0.448 Uiso 1 1 calc R U . . .
C106 C 0.4884(19) 0.3954(8) 0.0976(5) 0.306(12) Uani 1 1 d . . . . .
H10A H 0.5631 0.3723 0.0981 0.459 Uiso 0.5 1 calc R U P . .
H10B H 0.5024 0.4421 0.0954 0.459 Uiso 0.5 1 calc R U P . .
H10C H 0.4400 0.3803 0.0788 0.459 Uiso 0.5 1 calc R U P . .
H10D H 0.4405 0.4241 0.0835 0.459 Uiso 0.5 1 calc R U P . .
H10E H 0.5012 0.3543 0.0861 0.459 Uiso 0.5 1 calc R U P . .
H10F H 0.5637 0.4161 0.1028 0.459 Uiso 0.5 1 calc R U P . .
C204 C 0.960(3) 0.1972(11) 0.0410(5) 0.60(4) Uani 1 1 d D . . . .
H20A H 0.8955 0.2264 0.0349 0.903 Uiso 0.5 1 calc R U P . .
H20B H 0.9292 0.1566 0.0497 0.903 Uiso 0.5 1 calc R U P . .
H20C H 1.0056 0.1880 0.0216 0.903 Uiso 0.5 1 calc R U P . .
H20D H 0.9914 0.1543 0.0359 0.903 Uiso 0.5 1 calc R U P . .
H20E H 0.9577 0.2240 0.0211 0.903 Uiso 0.5 1 calc R U P . .
H20F H 0.8813 0.1927 0.0492 0.903 Uiso 0.5 1 calc R U P . .
C201 C 1.507(2) 0.1032(14) 0.1188(7) 0.567(16) Uani 1 1 d D U . . .
C203 C 1.132(3) 0.174(2) 0.0789(6) 0.65(4) Uani 1 1 d D . . . .
H20G H 1.1949 0.1889 0.0938 0.972 Uiso 0.5 1 calc R U P . .
H20H H 1.1646 0.1564 0.0588 0.972 Uiso 0.5 1 calc R U P . .
H20I H 1.0879 0.1394 0.0897 0.972 Uiso 0.5 1 calc R U P . .
H20J H 1.1033 0.1342 0.0677 0.972 Uiso 0.5 1 calc R U P . .
H20K H 1.1336 0.1667 0.1027 0.972 Uiso 0.5 1 calc R U P . .
H20L H 1.2103 0.1838 0.0718 0.972 Uiso 0.5 1 calc R U P . .
C401 C 1.586(3) 0.0425(16) 0.1144(6) 0.56(2) Uani 1 1 d D U . . .
H40A H 1.5940 0.0192 0.1353 0.838 Uiso 0.5 1 calc R U P . .
H40B H 1.6626 0.0561 0.1073 0.838 Uiso 0.5 1 calc R U P . .
H40C H 1.5495 0.0138 0.0977 0.838 Uiso 0.5 1 calc R U P . .
H40D H 1.6101 0.0402 0.0916 0.838 Uiso 0.5 1 calc R U P . .
H40E H 1.5415 0.0033 0.1196 0.838 Uiso 0.5 1 calc R U P . .
H40F H 1.6545 0.0456 0.1292 0.838 Uiso 0.5 1 calc R U P . .
C800 C 0.7205(16) 0.8161(6) 0.0697(5) 0.306(15) Uani 1 1 d G . . . .
H800 H 0.7684 0.7797 0.0748 0.368 Uiso 1 1 calc R U . . .
C801 C 0.7506(13) 0.8588(9) 0.0440(4) 0.45(3) Uani 1 1 d DG . . . .
H801 H 0.8186 0.8509 0.0319 0.545 Uiso 1 1 calc R U . . .
C802 C 0.6791(18) 0.9132(9) 0.0363(4) 0.327(16) Uani 1 1 d DG . . . .
C803 C 0.5775(16) 0.9250(8) 0.0543(6) 0.45(3) Uani 1 1 d DG . . . .
H803 H 0.5297 0.9614 0.0491 0.536 Uiso 1 1 calc R U . . .
C804 C 0.5474(14) 0.8824(11) 0.0800(5) 0.41(2) Uani 1 1 d G . . . .
H804 H 0.4794 0.8902 0.0920 0.493 Uiso 1 1 calc R U . . .
C805 C 0.6189(19) 0.8279(9) 0.0877(3) 0.42(3) Uani 1 1 d G . . . .
H805 H 0.5988 0.7994 0.1049 0.503 Uiso 1 1 calc R U . . .
C806 C 0.697(6) 0.975(2) 0.0083(13) 1.19(13) Uani 1 1 d D . . . .
H80A H 0.7569 0.9629 -0.0070 1.783 Uiso 0.5 1 calc R U P . .
H80B H 0.7202 1.0148 0.0200 1.783 Uiso 0.5 1 calc R U P . .
H80C H 0.6228 0.9826 -0.0039 1.783 Uiso 0.5 1 calc R U P . .
H80D H 0.6430 1.0106 0.0130 1.783 Uiso 0.5 1 calc R U P . .
H80E H 0.6797 0.9588 -0.0140 1.783 Uiso 0.5 1 calc R U P . .
H80F H 0.7772 0.9909 0.0099 1.783 Uiso 0.5 1 calc R U P . .
C900 C 1.405(3) 0.104(2) 0.0921(12) 0.71(2) Uani 1 1 d D U . . .
H90A H 1.3384 0.1280 0.1005 1.059 Uiso 0.5 1 calc R U P . .
H90B H 1.3808 0.0593 0.0871 1.059 Uiso 0.5 1 calc R U P . .
H90C H 1.4313 0.1249 0.0721 1.059 Uiso 0.5 1 calc R U P . .
H90D H 1.4286 0.0802 0.0726 1.059 Uiso 0.5 1 calc R U P . .
H90E H 1.3862 0.1489 0.0861 1.059 Uiso 0.5 1 calc R U P . .
H90F H 1.3357 0.0833 0.1010 1.059 Uiso 0.5 1 calc R U P . .
C920 C 1.2310(7) 0.3431(4) 0.3300(2) 0.100(3) Uani 1 1 d . . . . .
H92A H 1.2254 0.3430 0.3540 0.150 Uiso 0.5 1 calc R U P . .
H92B H 1.2628 0.3847 0.3229 0.150 Uiso 0.5 1 calc R U P . .
H92C H 1.2827 0.3079 0.3234 0.150 Uiso 0.5 1 calc R U P . .
H92D H 1.2885 0.3474 0.3129 0.150 Uiso 0.5 1 calc R U P . .
H92E H 1.2511 0.3057 0.3440 0.150 Uiso 0.5 1 calc R U P . .
H92F H 1.2312 0.3825 0.3435 0.150 Uiso 0.5 1 calc R U P . .
C666 C 1.591(3) 0.1633(17) 0.1214(9) 0.58(2) Uani 1 1 d D U . . .
H66C H 1.5442 0.2032 0.1215 0.875 Uiso 0.5 1 calc R U P . .
H66D H 1.6415 0.1636 0.1026 0.875 Uiso 0.5 1 calc R U P . .
H66E H 1.6381 0.1605 0.1418 0.875 Uiso 0.5 1 calc R U P . .
H66F H 1.6717 0.1484 0.1225 0.875 Uiso 0.5 1 calc R U P . .
H66G H 1.5744 0.1879 0.1413 0.875 Uiso 0.5 1 calc R U P . .
H66H H 1.5778 0.1910 0.1021 0.875 Uiso 0.5 1 calc R U P . .
 
 
_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 C66 1.852(15) . ?
S1 C67 1.904(16) . ?
O1 C2 1.326(9) . ?
O1 C1 1.455(8) . ?
N1 C3 1.308(9) . ?
N1 C7 1.367(8) . ?
S2 C201 1.730(17) . ?
S2 C13 1.671(18) . ?
O2 C2 1.190(8) . ?
N2 C16 1.341(9) . ?
N2 C82 1.408(8) . ?
C2 C3 1.501(11) . ?
O3 C5 1.355(9) . ?
O3 C11 1.439(10) . ?
N3 C17 1.327(8) . ?
N3 C21 1.360(8) . ?
C3 C4 1.403(10) . ?
O4 C16 1.221(8) . ?
N4 C30 1.320(8) . ?
N4 C25 1.400(8) . ?
C4 C5 1.375(10) . ?
O5 C19 1.322(8) . ?
O5 C26 1.437(8) . ?
N5 C31 1.310(8) . ?
N5 C35 1.345(8) . ?
C5 C6 1.414(10) . ?
O6 C30 1.235(7) . ?
N6 C42 1.329(8) . ?
N6 C39 1.339(8) . ?
C6 C8 1.422(11) . ?
C6 C7 1.416(9) . ?
O7 C43 1.230(8) . ?
N7 C43 1.356(8) . ?
N7 C44 1.386(8) . ?
C7 C82 1.409(9) . ?
O8 C50 1.366(10) . ?
O8 C53 1.472(10) . ?
N8 C81 1.323(8) . ?
N8 C49 1.383(9) . ?
C8 C9 1.352(11) . ?
O9 C57 1.228(9) . ?
N9 C57 1.354(10) . ?
N9 C58 1.406(9) . ?
C9 C10 1.391(10) . ?
O10 C61 1.369(8) . ?
O10 C64 1.427(10) . ?
N10 C59 1.325(8) . ?
N10 C63 1.362(9) . ?
C10 C82 1.353(9) . ?
O11 C78 1.196(8) . ?
C11 C12 1.476(13) . ?
O12 C78 1.332(9) . ?
O12 C920 1.452(8) . ?
C12 C13 1.590(15) . ?
C16 C17 1.523(10) . ?
C17 C18 1.380(9) . ?
C18 C19 1.384(10) . ?
C19 C20 1.436(10) . ?
C20 C21 1.405(9) . ?
C20 C22 1.407(9) . ?
C21 C25 1.414(9) . ?
C22 C23 1.375(9) . ?
C23 C24 1.392(9) . ?
C24 C25 1.376(9) . ?
C26 C27 1.528(11) . ?
C27 C28 1.492(15) . ?
C27 C29 1.527(16) . ?
C30 C31 1.535(9) . ?
C31 C32 1.438(9) . ?
C32 C33 1.355(9) . ?
C33 C34 1.410(9) . ?
C34 C35 1.400(9) . ?
C34 C36 1.443(9) . ?
C35 C39 1.424(9) . ?
C36 C37 1.377(10) . ?
C37 C38 1.398(9) . ?
C38 C39 1.423(8) . ?
C38 C40 1.411(9) . ?
C40 C41 1.373(9) . ?
C41 C42 1.378(8) . ?
C42 C43 1.527(10) . ?
C44 C45 1.363(10) . ?
C44 C49 1.410(9) . ?
C45 C46 1.424(10) . ?
C46 C47 1.362(11) . ?
C47 C48 1.399(11) . ?
C48 C49 1.393(10) . ?
C48 C50 1.442(11) . ?
C50 C51 1.373(11) . ?
C51 C81 1.388(10) . ?
C53 C54 1.573(14) . ?
C54 C56 1.583(15) . ?
C54 C55 1.597(18) . ?
C57 C81 1.514(10) . ?
C58 C73 1.359(9) . ?
C58 C63 1.442(10) . ?
C59 C60 1.396(9) . ?
C59 C78 1.503(10) . ?
C60 C61 1.360(10) . ?
C61 C62 1.395(10) . ?
C62 C63 1.389(10) . ?
C62 C84 1.416(10) . ?
C64 C65 1.472(12) . ?
C65 C66 1.372(17) . ?
C67 C203 1.564(18) . ?
C67 C68 1.636(18) . ?
C67 C204 1.638(18) . ?
C73 C83 1.425(11) . ?
C83 C84 1.369(10) . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C104 C106 1.670(16) . ?
C201 C401 1.526(12) . ?
C201 C900 1.538(14) . ?
C201 C666 1.535(14) . ?
C800 C801 1.3900 . ?
C800 C805 1.3900 . ?
C801 C802 1.3900 . ?
C802 C803 1.3900 . ?
C802 C806 1.691(13) . ?
C803 C804 1.3900 . ?
C804 C805 1.3900 . ?
 
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
C66 S1 C67 108.6(7) . . ?
C2 O1 C1 116.4(6) . . ?
C3 N1 C7 117.7(7) . . ?
C201 S2 C13 110.8(11) . . ?
C16 N2 C82 128.9(6) . . ?
O2 C2 O1 123.4(8) . . ?
O2 C2 C3 124.3(9) . . ?
O1 C2 C3 112.2(8) . . ?
C5 O3 C11 117.3(8) . . ?
C17 N3 C21 117.1(6) . . ?
N1 C3 C4 124.6(8) . . ?
N1 C3 C2 119.4(8) . . ?
C4 C3 C2 116.0(9) . . ?
C30 N4 C25 132.1(6) . . ?
C5 C4 C3 118.1(8) . . ?
C19 O5 C26 117.9(6) . . ?
C31 N5 C35 119.5(6) . . ?
O3 C5 C4 125.3(10) . . ?
O3 C5 C6 114.8(8) . . ?
C4 C5 C6 119.9(8) . . ?
C42 N6 C39 119.2(6) . . ?
C5 C6 C8 124.9(8) . . ?
C5 C6 C7 116.8(8) . . ?
C8 C6 C7 118.3(9) . . ?
C43 N7 C44 130.8(6) . . ?
N1 C7 C82 118.2(7) . . ?
N1 C7 C6 122.8(8) . . ?
C82 C7 C6 118.9(7) . . ?
C50 O8 C53 116.2(7) . . ?
C81 N8 C49 117.4(7) . . ?
C9 C8 C6 120.3(8) . . ?
C57 N9 C58 128.5(7) . . ?
C8 C9 C10 121.3(8) . . ?
C61 O10 C64 118.6(7) . . ?
C59 N10 C63 116.7(7) . . ?
C82 C10 C9 119.9(8) . . ?
O3 C11 C12 106.7(10) . . ?
C78 O12 C920 115.0(6) . . ?
C11 C12 C13 111.8(11) . . ?
C12 C13 S2 115.2(14) . . ?
O4 C16 N2 125.3(7) . . ?
O4 C16 C17 121.1(8) . . ?
N2 C16 C17 113.3(7) . . ?
N3 C17 C18 124.6(7) . . ?
N3 C17 C16 116.4(7) . . ?
C18 C17 C16 119.0(7) . . ?
C19 C18 C17 119.9(7) . . ?
O5 C19 C18 125.9(7) . . ?
O5 C19 C20 116.8(7) . . ?
C18 C19 C20 117.2(8) . . ?
C21 C20 C22 120.0(7) . . ?
C21 C20 C19 118.2(7) . . ?
C22 C20 C19 121.8(8) . . ?
N3 C21 C20 122.9(6) . . ?
N3 C21 C25 117.8(7) . . ?
C20 C21 C25 119.3(6) . . ?
C23 C22 C20 119.2(7) . . ?
C22 C23 C24 121.3(7) . . ?
C25 C24 C23 120.3(7) . . ?
C24 C25 N4 124.6(7) . . ?
C24 C25 C21 119.8(7) . . ?
N4 C25 C21 115.4(6) . . ?
O5 C26 C27 108.4(6) . . ?
C28 C27 C29 112.5(11) . . ?
C28 C27 C26 113.3(11) . . ?
C29 C27 C26 108.6(10) . . ?
O6 C30 N4 127.0(7) . . ?
O6 C30 C31 122.1(7) . . ?
N4 C30 C31 110.9(6) . . ?
N5 C31 C32 122.6(6) . . ?
N5 C31 C30 115.4(6) . . ?
C32 C31 C30 121.9(7) . . ?
C33 C32 C31 117.8(7) . . ?
C32 C33 C34 119.9(7) . . ?
C35 C34 C33 118.2(7) . . ?
C35 C34 C36 116.9(7) . . ?
C33 C34 C36 125.0(8) . . ?
N5 C35 C34 121.8(7) . . ?
N5 C35 C39 116.8(7) . . ?
C34 C35 C39 121.3(7) . . ?
C37 C36 C34 122.2(7) . . ?
C36 C37 C38 120.5(7) . . ?
C37 C38 C39 119.2(7) . . ?
C37 C38 C40 125.2(7) . . ?
C39 C38 C40 115.6(7) . . ?
N6 C39 C38 122.3(6) . . ?
N6 C39 C35 118.0(6) . . ?
C38 C39 C35 119.6(7) . . ?
C41 C40 C38 121.5(7) . . ?
C40 C41 C42 117.6(7) . . ?
N6 C42 C41 123.7(7) . . ?
N6 C42 C43 114.8(6) . . ?
C41 C42 C43 121.5(7) . . ?
O7 C43 N7 125.2(7) . . ?
O7 C43 C42 121.8(7) . . ?
N7 C43 C42 113.0(7) . . ?
C45 C44 N7 123.9(7) . . ?
C45 C44 C49 120.5(8) . . ?
N7 C44 C49 115.5(7) . . ?
C44 C45 C46 117.7(8) . . ?
C47 C46 C45 123.7(8) . . ?
C46 C47 C48 117.4(8) . . ?
C49 C48 C47 120.9(8) . . ?
C49 C48 C50 117.1(9) . . ?
C47 C48 C50 122.0(9) . . ?
C48 C49 N8 122.7(7) . . ?
C48 C49 C44 119.9(8) . . ?
N8 C49 C44 117.4(7) . . ?
C51 C50 O8 125.2(9) . . ?
C51 C50 C48 119.5(9) . . ?
O8 C50 C48 115.3(9) . . ?
C50 C51 C81 118.4(8) . . ?
O8 C53 C54 104.1(8) . . ?
C56 C54 C55 120.4(17) . . ?
C56 C54 C53 103.5(11) . . ?
C55 C54 C53 121.3(15) . . ?
O9 C57 N9 124.5(8) . . ?
O9 C57 C81 123.1(9) . . ?
N9 C57 C81 112.3(8) . . ?
C73 C58 N9 124.0(8) . . ?
C73 C58 C63 121.9(8) . . ?
N9 C58 C63 114.1(7) . . ?
N10 C59 C60 123.4(7) . . ?
N10 C59 C78 118.4(8) . . ?
C60 C59 C78 118.2(8) . . ?
C61 C60 C59 118.8(8) . . ?
O10 C61 C60 123.4(8) . . ?
O10 C61 C62 116.4(8) . . ?
C60 C61 C62 120.2(8) . . ?
C61 C62 C63 116.8(7) . . ?
C61 C62 C84 123.4(8) . . ?
C63 C62 C84 119.8(8) . . ?
N10 C63 C62 123.8(7) . . ?
N10 C63 C58 117.1(8) . . ?
C62 C63 C58 119.0(7) . . ?
O10 C64 C65 110.5(9) . . ?
C66 C65 C64 117.6(12) . . ?
C65 C66 S1 115.9(13) . . ?
C203 C67 C68 161(2) . . ?
C203 C67 C204 99.9(14) . . ?
C68 C67 C204 95.6(13) . . ?
C203 C67 S1 94.1(13) . . ?
C68 C67 S1 92.0(8) . . ?
C204 C67 S1 105.0(15) . . ?
C58 C73 C83 117.1(8) . . ?
O11 C78 O12 125.2(8) . . ?
O11 C78 C59 121.3(9) . . ?
O12 C78 C59 113.5(8) . . ?
N8 C81 C51 124.9(8) . . ?
N8 C81 C57 117.0(8) . . ?
C51 C81 C57 118.1(8) . . ?
C10 C82 C7 121.1(7) . . ?
C10 C82 N2 124.9(8) . . ?
C7 C82 N2 114.0(6) . . ?
C84 C83 C73 123.1(8) . . ?
C83 C84 C62 119.0(8) . . ?
C101 C100 C105 120.0 . . ?
C102 C101 C100 120.0 . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 C106 100.4(11) . . ?
C103 C104 C106 137.8(11) . . ?
C104 C105 C100 120.0 . . ?
C401 C201 C900 110.4(16) . . ?
C401 C201 C666 106.7(15) . . ?
C900 C201 C666 119(3) . . ?
C401 C201 S2 107.4(13) . . ?
C900 C201 S2 94(2) . . ?
C666 C201 S2 119(2) . . ?
C801 C800 C805 120.0 . . ?
C800 C801 C802 120.0 . . ?
C803 C802 C801 120.0 . . ?
C803 C802 C806 109.3(11) . . ?
C801 C802 C806 130.6(11) . . ?
C802 C803 C804 120.0 . . ?
C805 C804 C803 120.0 . . ?
C804 C805 C800 120.0 . . ?
 
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
C1 O1 C2 O2 5.1(10) . . . . ?
C1 O1 C2 C3 -174.4(5) . . . . ?
C7 N1 C3 C4 0.0(10) . . . . ?
C7 N1 C3 C2 177.4(5) . . . . ?
O2 C2 C3 N1 171.8(7) . . . . ?
O1 C2 C3 N1 -8.8(9) . . . . ?
O2 C2 C3 C4 -10.6(10) . . . . ?
O1 C2 C3 C4 168.8(6) . . . . ?
N1 C3 C4 C5 2.7(10) . . . . ?
C2 C3 C4 C5 -174.7(6) . . . . ?
C11 O3 C5 C4 -1.1(10) . . . . ?
C11 O3 C5 C6 -179.9(6) . . . . ?
C3 C4 C5 O3 178.5(6) . . . . ?
C3 C4 C5 C6 -2.8(10) . . . . ?
O3 C5 C6 C8 -2.7(10) . . . . ?
C4 C5 C6 C8 178.4(6) . . . . ?
O3 C5 C6 C7 179.2(5) . . . . ?
C4 C5 C6 C7 0.4(10) . . . . ?
C3 N1 C7 C82 179.9(6) . . . . ?
C3 N1 C7 C6 -2.7(9) . . . . ?
C5 C6 C7 N1 2.5(9) . . . . ?
C8 C6 C7 N1 -175.7(6) . . . . ?
C5 C6 C7 C82 179.9(6) . . . . ?
C8 C6 C7 C82 1.7(9) . . . . ?
C5 C6 C8 C9 -177.5(7) . . . . ?
C7 C6 C8 C9 0.6(10) . . . . ?
C6 C8 C9 C10 -3.0(12) . . . . ?
C8 C9 C10 C82 3.1(11) . . . . ?
C5 O3 C11 C12 -176.1(7) . . . . ?
O3 C11 C12 C13 -54.7(13) . . . . ?
C11 C12 C13 S2 -69.1(15) . . . . ?
C201 S2 C13 C12 -108.2(17) . . . . ?
C82 N2 C16 O4 -3.8(12) . . . . ?
C82 N2 C16 C17 -178.5(6) . . . . ?
C21 N3 C17 C18 -0.2(11) . . . . ?
C21 N3 C17 C16 180.0(6) . . . . ?
O4 C16 C17 N3 169.9(7) . . . . ?
N2 C16 C17 N3 -15.1(10) . . . . ?
O4 C16 C17 C18 -9.9(12) . . . . ?
N2 C16 C17 C18 165.0(7) . . . . ?
N3 C17 C18 C19 2.9(13) . . . . ?
C16 C17 C18 C19 -177.2(7) . . . . ?
C26 O5 C19 C18 -3.1(13) . . . . ?
C26 O5 C19 C20 -179.0(8) . . . . ?
C17 C18 C19 O5 -179.8(8) . . . . ?
C17 C18 C19 C20 -3.8(12) . . . . ?
O5 C19 C20 C21 178.6(8) . . . . ?
C18 C19 C20 C21 2.3(12) . . . . ?
O5 C19 C20 C22 -3.2(13) . . . . ?
C18 C19 C20 C22 -179.5(8) . . . . ?
C17 N3 C21 C20 -1.5(11) . . . . ?
C17 N3 C21 C25 -179.6(7) . . . . ?
C22 C20 C21 N3 -177.9(7) . . . . ?
C19 C20 C21 N3 0.4(12) . . . . ?
C22 C20 C21 C25 0.3(12) . . . . ?
C19 C20 C21 C25 178.5(7) . . . . ?
C21 C20 C22 C23 1.0(13) . . . . ?
C19 C20 C22 C23 -177.2(8) . . . . ?
C20 C22 C23 C24 -2.3(13) . . . . ?
C22 C23 C24 C25 2.4(13) . . . . ?
C23 C24 C25 N4 -176.4(7) . . . . ?
C23 C24 C25 C21 -1.1(11) . . . . ?
C30 N4 C25 C24 -14.7(12) . . . . ?
C30 N4 C25 C21 169.8(7) . . . . ?
N3 C21 C25 C24 178.0(7) . . . . ?
C20 C21 C25 C24 -0.2(11) . . . . ?
N3 C21 C25 N4 -6.2(10) . . . . ?
C20 C21 C25 N4 175.5(7) . . . . ?
C19 O5 C26 C27 -176.0(9) . . . . ?
O5 C26 C27 C28 -63.8(13) . . . . ?
O5 C26 C27 C29 62.0(11) . . . . ?
C25 N4 C30 O6 -3.4(12) . . . . ?
C25 N4 C30 C31 178.0(6) . . . . ?
C35 N5 C31 C32 -1.8(9) . . . . ?
C35 N5 C31 C30 175.9(5) . . . . ?
O6 C30 C31 N5 171.2(6) . . . . ?
N4 C30 C31 N5 -10.1(8) . . . . ?
O6 C30 C31 C32 -11.1(9) . . . . ?
N4 C30 C31 C32 167.6(6) . . . . ?
N5 C31 C32 C33 3.4(9) . . . . ?
C30 C31 C32 C33 -174.2(6) . . . . ?
C31 C32 C33 C34 -0.9(9) . . . . ?
C32 C33 C34 C35 -2.8(9) . . . . ?
C32 C33 C34 C36 176.2(6) . . . . ?
C31 N5 C35 C34 -2.3(9) . . . . ?
C31 N5 C35 C39 180.0(6) . . . . ?
C33 C34 C35 N5 4.5(9) . . . . ?
C36 C34 C35 N5 -174.6(5) . . . . ?
C33 C34 C35 C39 -177.8(6) . . . . ?
C36 C34 C35 C39 3.1(9) . . . . ?
C35 C34 C36 C37 1.1(9) . . . . ?
C33 C34 C36 C37 -177.9(7) . . . . ?
C34 C36 C37 C38 -3.4(10) . . . . ?
C36 C37 C38 C39 1.3(9) . . . . ?
C36 C37 C38 C40 -178.2(6) . . . . ?
C42 N6 C39 C38 -2.0(9) . . . . ?
C42 N6 C39 C35 179.4(5) . . . . ?
C37 C38 C39 N6 -175.8(6) . . . . ?
C40 C38 C39 N6 3.7(8) . . . . ?
C37 C38 C39 C35 2.8(9) . . . . ?
C40 C38 C39 C35 -177.6(6) . . . . ?
N5 C35 C39 N6 -8.6(8) . . . . ?
C34 C35 C39 N6 173.6(6) . . . . ?
N5 C35 C39 C38 172.6(5) . . . . ?
C34 C35 C39 C38 -5.1(9) . . . . ?
C37 C38 C40 C41 176.7(6) . . . . ?
C39 C38 C40 C41 -2.8(9) . . . . ?
C38 C40 C41 C42 0.3(9) . . . . ?
C39 N6 C42 C41 -0.9(9) . . . . ?
C39 N6 C42 C43 179.1(5) . . . . ?
C40 C41 C42 N6 1.8(10) . . . . ?
C40 C41 C42 C43 -178.3(6) . . . . ?
C44 N7 C43 O7 -7.9(11) . . . . ?
C44 N7 C43 C42 170.9(6) . . . . ?
N6 C42 C43 O7 168.6(6) . . . . ?
C41 C42 C43 O7 -11.4(10) . . . . ?
N6 C42 C43 N7 -10.3(8) . . . . ?
C41 C42 C43 N7 169.8(6) . . . . ?
C43 N7 C44 C45 -7.1(12) . . . . ?
C43 N7 C44 C49 175.9(7) . . . . ?
N7 C44 C45 C46 -175.4(7) . . . . ?
C49 C44 C45 C46 1.4(11) . . . . ?
C44 C45 C46 C47 0.2(13) . . . . ?
C45 C46 C47 C48 -1.2(15) . . . . ?
C46 C47 C48 C49 0.5(14) . . . . ?
C46 C47 C48 C50 179.4(9) . . . . ?
C47 C48 C49 N8 -177.5(8) . . . . ?
C50 C48 C49 N8 3.5(13) . . . . ?
C47 C48 C49 C44 1.1(13) . . . . ?
C50 C48 C49 C44 -177.8(8) . . . . ?
C81 N8 C49 C48 -2.2(11) . . . . ?
C81 N8 C49 C44 179.1(7) . . . . ?
C45 C44 C49 C48 -2.1(12) . . . . ?
N7 C44 C49 C48 175.0(7) . . . . ?
C45 C44 C49 N8 176.6(7) . . . . ?
N7 C44 C49 N8 -6.3(10) . . . . ?
C53 O8 C50 C51 1.2(16) . . . . ?
C53 O8 C50 C48 -179.8(9) . . . . ?
C49 C48 C50 C51 -2.7(14) . . . . ?
C47 C48 C50 C51 178.4(10) . . . . ?
C49 C48 C50 O8 178.3(8) . . . . ?
C47 C48 C50 O8 -0.6(14) . . . . ?
O8 C50 C51 C81 179.6(9) . . . . ?
C48 C50 C51 C81 0.6(14) . . . . ?
C50 O8 C53 C54 -174.1(11) . . . . ?
O8 C53 C54 C56 -172.8(13) . . . . ?
O8 C53 C54 C55 48(2) . . . . ?
C58 N9 C57 O9 -9.8(13) . . . . ?
C58 N9 C57 C81 171.9(7) . . . . ?
C57 N9 C58 C73 -4.2(12) . . . . ?
C57 N9 C58 C63 177.8(7) . . . . ?
C63 N10 C59 C60 -0.9(9) . . . . ?
C63 N10 C59 C78 178.3(6) . . . . ?
N10 C59 C60 C61 2.1(10) . . . . ?
C78 C59 C60 C61 -177.1(6) . . . . ?
C64 O10 C61 C60 -0.3(10) . . . . ?
C64 O10 C61 C62 180.0(6) . . . . ?
C59 C60 C61 O10 -178.9(6) . . . . ?
C59 C60 C61 C62 0.8(10) . . . . ?
O10 C61 C62 C63 175.3(6) . . . . ?
C60 C61 C62 C63 -4.5(10) . . . . ?
O10 C61 C62 C84 -3.4(10) . . . . ?
C60 C61 C62 C84 176.9(7) . . . . ?
C59 N10 C63 C62 -3.2(9) . . . . ?
C59 N10 C63 C58 179.3(6) . . . . ?
C61 C62 C63 N10 5.9(10) . . . . ?
C84 C62 C63 N10 -175.4(6) . . . . ?
C61 C62 C63 C58 -176.7(6) . . . . ?
C84 C62 C63 C58 2.0(10) . . . . ?
C73 C58 C63 N10 174.4(6) . . . . ?
N9 C58 C63 N10 -7.5(9) . . . . ?
C73 C58 C63 C62 -3.2(10) . . . . ?
N9 C58 C63 C62 174.9(6) . . . . ?
C61 O10 C64 C65 -179.7(7) . . . . ?
O10 C64 C65 C66 -75.3(14) . . . . ?
C64 C65 C66 S1 -55.8(17) . . . . ?
C67 S1 C66 C65 -92.7(14) . . . . ?
N9 C58 C73 C83 -175.6(6) . . . . ?
C63 C58 C73 C83 2.3(10) . . . . ?
C920 O12 C78 O11 1.9(10) . . . . ?
C920 O12 C78 C59 -176.7(5) . . . . ?
N10 C59 C78 O11 173.2(6) . . . . ?
C60 C59 C78 O11 -7.5(10) . . . . ?
N10 C59 C78 O12 -8.2(9) . . . . ?
C60 C59 C78 O12 171.1(6) . . . . ?
C49 N8 C81 C51 0.0(12) . . . . ?
C49 N8 C81 C57 179.1(7) . . . . ?
C50 C51 C81 N8 0.8(14) . . . . ?
C50 C51 C81 C57 -178.3(8) . . . . ?
O9 C57 C81 N8 171.4(8) . . . . ?
N9 C57 C81 N8 -10.3(10) . . . . ?
O9 C57 C81 C51 -9.4(12) . . . . ?
N9 C57 C81 C51 168.9(7) . . . . ?
C9 C10 C82 C7 -0.7(10) . . . . ?
C9 C10 C82 N2 -179.3(6) . . . . ?
N1 C7 C82 C10 175.9(6) . . . . ?
C6 C7 C82 C10 -1.7(10) . . . . ?
N1 C7 C82 N2 -5.4(9) . . . . ?
C6 C7 C82 N2 177.1(5) . . . . ?
C16 N2 C82 C10 -11.1(11) . . . . ?
C16 N2 C82 C7 170.2(7) . . . . ?
C58 C73 C83 C84 -0.3(11) . . . . ?
C73 C83 C84 C62 -0.8(11) . . . . ?
C61 C62 C84 C83 178.5(7) . . . . ?
C63 C62 C84 C83 -0.1(10) . . . . ?
C105 C100 C101 C102 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 C106 161.1(17) . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C106 C104 C105 C100 -167.2(12) . . . . ?
C101 C100 C105 C104 0.0 . . . . ?
C13 S2 C201 C401 4(2) . . . . ?
C13 S2 C201 C900 117(2) . . . . ?
C13 S2 C201 C666 -117(2) . . . . ?
C805 C800 C801 C802 0.0 . . . . ?
C800 C801 C802 C803 0.0 . . . . ?
C800 C801 C802 C806 176(4) . . . . ?
C801 C802 C803 C804 0.0 . . . . ?
C806 C802 C803 C804 -177(3) . . . . ?
C802 C803 C804 C805 0.0 . . . . ?
C803 C804 C805 C800 0.0 . . . . ?
C801 C800 C805 C804 0.0 . . . . ?
 
_refine_diff_density_max    0.778
_refine_diff_density_min   -0.658
_refine_diff_density_rms    0.078

_shelxl_version_number 2013-4




