 
data_mol19-xdh02
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety           
 'C78 H80 N10 O12 S2, C7 H5 O2'
_chemical_formula_sum
 'C85 H85 N10 O14 S2' 
_chemical_formula_weight          1534.78

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       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                    10.7370(10)
_cell_length_b                    19.2250(10)
_cell_length_c                    20.879(2)
_cell_angle_alpha                 90.154(6)
_cell_angle_beta                  103.738(6)
_cell_angle_gamma                 90.149(5)
_cell_volume                      4186.5(6)
_cell_formula_units_Z             2
_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     1.217          
_exptl_crystal_F_000              1618                                             
_exptl_crystal_size_max           0.1 
_exptl_crystal_size_mid           0.1 
_exptl_crystal_size_min           0.05 
_exptl_absorpt_coefficient_mu     1.129
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.893 
_exptl_absorpt_correction_T_max   0.945
_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             48116
_diffrn_reflns_av_unetI/netI      0.0905
_diffrn_reflns_av_R_equivalents   0.0627
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          6.548
_diffrn_reflns_theta_max          54.234
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.960
_diffrn_measured_fraction_theta_full  0.648
_diffrn_reflns_Laue_measured_fraction_max    0.960
_diffrn_reflns_Laue_measured_fraction_full   0.648
_diffrn_reflns_point_group_measured_fraction_max   0.960
_diffrn_reflns_point_group_measured_fraction_full  0.648
_reflns_number_total              9808
_reflns_number_gt                 4816
_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        0.0009(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          9808
_refine_ls_number_parameters      1001
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1606
_refine_ls_R_factor_gt            0.1082
_refine_ls_wR_factor_ref          0.3594
_refine_ls_wR_factor_gt           0.3372
_refine_ls_goodness_of_fit_ref    1.141
_refine_ls_restrained_S_all       1.141
_refine_ls_shift/su_max           0.025
_refine_ls_shift/su_mean          0.005
 
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 0.2922(6) 0.5141(4) 0.2864(4) 0.0626(18) Uani 1 1 d . . . . .
C2 C 0.0972(6) 0.5030(4) 0.4158(4) 0.0668(19) Uani 1 1 d . . . . .
C3 C 0.1779(7) 0.4466(4) 0.1877(5) 0.076(2) Uani 1 1 d . . . . .
C4 C 0.3989(6) 0.5091(4) 0.0865(4) 0.071(2) Uani 1 1 d . . . . .
C5 C 0.0503(7) 0.4394(4) 0.3819(4) 0.073(2) Uani 1 1 d . . . . .
C6 C 0.3985(7) 0.5790(3) 0.3729(4) 0.0674(19) Uani 1 1 d . . . . .
C7 C 0.4201(6) 0.5712(3) 0.1227(4) 0.0649(19) Uani 1 1 d . . . . .
C8 C 0.4516(7) 0.4479(3) 0.1206(5) 0.072(2) Uani 1 1 d . . . . .
C9 C -0.0454(7) 0.5071(5) 0.2865(4) 0.079(2) Uani 1 1 d . . . . .
C10 C 0.3275(7) 0.4510(3) 0.3199(4) 0.068(2) Uani 1 1 d . . . . .
C11 C 0.4377(7) 0.5207(4) 0.4120(4) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.4856 0.5252 0.4552 0.100 Uiso 1 1 calc R U . . .
C12 C -0.0185(7) 0.4400(4) 0.3191(5) 0.081(2) Uani 1 1 d . . . . .
H19 H -0.0480 0.3989 0.2971 0.097 Uiso 1 1 calc R U . . .
C13 C 0.1193(6) 0.6292(3) 0.4087(4) 0.0635(18) Uani 1 1 d . . . . .
C14 C 0.4405(7) 0.6502(4) 0.4007(5) 0.081(2) Uani 1 1 d . . . . .
C15 C 0.4037(7) 0.4571(4) 0.3849(4) 0.080(2) Uani 1 1 d . . . . .
H25 H 0.4308 0.4172 0.4093 0.096 Uiso 1 1 calc R U . . .
C16 C 0.3025(7) 0.6354(4) 0.0290(4) 0.074(2) Uani 1 1 d . . . . .
H26 H 0.2690 0.6767 0.0091 0.089 Uiso 1 1 calc R U . . .
C17 C 0.0625(7) 0.7997(4) 0.2030(4) 0.076(2) Uani 1 1 d . . . . .
C18 C 0.1823(7) 0.6306(4) 0.4729(4) 0.080(2) Uani 1 1 d . . . . .
H29 H 0.2110 0.6730 0.4925 0.096 Uiso 1 1 calc R U . . .
C19 C 0.4135(7) 0.8090(4) 0.2976(4) 0.079(2) Uani 1 1 d . . . . .
C20 C 0.3765(7) 0.8771(4) 0.1793(4) 0.091(2) Uani 1 1 d . . . . .
H31 H 0.3649 0.8979 0.1381 0.109 Uiso 1 1 calc R U . . .
C21 C 0.0630(7) 0.5098(5) 0.0931(4) 0.085(2) Uani 1 1 d . . . . .
H32 H 0.0155 0.5109 0.0496 0.102 Uiso 1 1 calc R U . . .
C22 C 0.1027(7) 0.8686(4) 0.3209(4) 0.094(2) Uani 1 1 d . . . . .
H33 H 0.1205 0.8908 0.3617 0.113 Uiso 1 1 calc R U . . .
C23 C 0.2226(7) 0.3838(4) 0.2232(5) 0.082(2) Uani 1 1 d . . . . .
H34 H 0.2035 0.3409 0.2023 0.099 Uiso 1 1 calc R U . . .
C24 C 0.1236(7) 0.7522(5) 0.3766(5) 0.090(3) Uani 1 1 d . . . . .
C25 C 0.0448(7) 0.6411(5) 0.1023(5) 0.085(2) Uani 1 1 d . . . . .
C26 C 0.1045(8) 0.4489(4) 0.1236(5) 0.091(2) Uani 1 1 d . . . . .
H37 H 0.0828 0.4074 0.1007 0.109 Uiso 1 1 calc R U . . .
C27 C 0.1021(7) 0.7968(4) 0.3164(4) 0.077(2) Uani 1 1 d . . . . .
C28 C 0.1623(7) 0.5081(4) 0.4819(4) 0.082(2) Uani 1 1 d . . . . .
H39 H 0.1770 0.4679 0.5072 0.098 Uiso 1 1 calc R U . . .
C29 C 0.3748(6) 0.8037(4) 0.1858(4) 0.073(2) Uani 1 1 d . . . . .
C30 C 0.2872(7) 0.5723(4) -0.0077(4) 0.087(2) Uani 1 1 d . . . . .
H41 H 0.2462 0.5731 -0.0523 0.104 Uiso 1 1 calc R U . . .
C31 C 0.3555(7) 0.7625(4) 0.1232(5) 0.082(2) Uani 1 1 d . . . . .
C32 C 0.3311(7) 0.5105(3) 0.0209(4) 0.080(2) Uani 1 1 d . . . . .
H43 H 0.3157 0.4694 -0.0034 0.096 Uiso 1 1 calc R U . . .
C33 C 0.2053(7) 0.5703(4) 0.5104(4) 0.082(2) Uani 1 1 d . . . . .
H44 H 0.2494 0.5723 0.5544 0.099 Uiso 1 1 calc R U . . .
C34 C 0.2912(7) 0.3863(4) 0.2858(5) 0.086(2) Uani 1 1 d . . . . .
H45 H 0.3161 0.3448 0.3079 0.103 Uiso 1 1 calc R U . . .
C35 C 0.7253(8) 0.5922(4) 0.3714(4) 0.110(3) Uani 1 1 d . . . . .
H46A H 0.7359 0.6406 0.3829 0.166 Uiso 1 1 calc R U . . .
H46B H 0.8076 0.5720 0.3728 0.166 Uiso 1 1 calc R U . . .
H46C H 0.6862 0.5687 0.4022 0.166 Uiso 1 1 calc R U . . .
C36 C 0.4315(7) 0.7731(4) 0.3582(4) 0.085(2) Uani 1 1 d . . . . .
C37 C 0.0768(8) 0.9057(4) 0.2643(5) 0.102(3) Uani 1 1 d . . . . .
C38 C -0.2371(8) 0.5770(5) 0.1308(4) 0.124(3) Uani 1 1 d . . . . .
H49A H -0.2552 0.6251 0.1208 0.186 Uiso 1 1 calc R U . . .
H49B H -0.3160 0.5522 0.1280 0.186 Uiso 1 1 calc R U . . .
H49C H -0.1932 0.5576 0.0999 0.186 Uiso 1 1 calc R U . . .
C39 C 0.0542(8) 0.8700(5) 0.2019(4) 0.094(2) Uani 1 1 d . . . . .
C40 C 0.0443(7) 0.7613(5) 0.1426(4) 0.091(2) Uani 1 1 d . . . . .
C41 C 0.3957(7) 0.9161(4) 0.2355(5) 0.091(2) Uani 1 1 d . . . . .
C42 C 0.4722(7) 0.3240(4) 0.1118(4) 0.102(3) Uani 1 1 d . . . . .
H53A H 0.4595 0.3197 0.1561 0.123 Uiso 1 1 calc R U . . .
H53B H 0.5636 0.3227 0.1144 0.123 Uiso 1 1 calc R U . . .
C43 C 0.0256(9) 0.9085(5) 0.1430(5) 0.122(3) Uani 1 1 d . . . . .
H54 H 0.0220 0.9568 0.1432 0.147 Uiso 1 1 calc R U . . .
C44 C 0.4179(7) 0.8814(4) 0.2967(5) 0.087(2) Uani 1 1 d . . . . .
C45 C 0.4062(9) 0.2644(4) 0.0694(5) 0.107(3) Uani 1 1 d . . . . .
H56 H 0.4489 0.2216 0.0881 0.128 Uiso 1 1 calc R U . . .
C46 C 0.0120(7) 0.7981(5) 0.0842(4) 0.096(2) Uani 1 1 d . . . . .
H57 H -0.0041 0.7747 0.0440 0.116 Uiso 1 1 calc R U . . .
C47 C 0.4632(8) 0.8072(4) 0.4176(4) 0.100(3) Uani 1 1 d . . . . .
H58 H 0.4817 0.7826 0.4569 0.120 Uiso 1 1 calc R U . . .
C48 C 0.1095(9) 0.2574(4) 0.4320(4) 0.104(3) Uani 1 1 d . . . . .
H59 H 0.0683 0.2135 0.4147 0.125 Uiso 1 1 calc R U . . .
C49 C 0.4672(9) 0.8831(4) 0.4176(5) 0.122(3) Uani 1 1 d . . . . .
H60 H 0.4826 0.9078 0.4571 0.146 Uiso 1 1 calc R U . . .
C50 C 0.0380(7) 0.3161(4) 0.3893(4) 0.100(3) Uani 1 1 d . . . . .
H61A H 0.0503 0.3122 0.3449 0.120 Uiso 1 1 calc R U . . .
H61B H -0.0530 0.3125 0.3871 0.120 Uiso 1 1 calc R U . . .
C51 C 0.4475(9) 0.9179(5) 0.3577(5) 0.122(3) Uani 1 1 d . . . . .
H62 H 0.4539 0.9662 0.3576 0.146 Uiso 1 1 calc R U . . .
C52 C 0.7340(11) 0.8812(6) 0.2413(11) 0.160(6) Uani 1 1 d . . . . .
C53 C 0.0036(9) 0.8716(5) 0.0861(6) 0.123(3) Uani 1 1 d . . . . .
H64 H -0.0180 0.8957 0.0464 0.147 Uiso 1 1 calc R U . . .
C54 C 0.7213(13) 0.8457(8) 0.1866(8) 0.174(6) Uani 1 1 d . . . . .
H54A H 0.7108 0.8688 0.1466 0.208 Uiso 1 1 calc R U . . .
C55 C 0.3829(9) 1.0230(4) 0.1775(4) 0.119(3) Uani 1 1 d . . . . .
H66A H 0.3031 1.0102 0.1469 0.143 Uiso 1 1 calc R U . . .
H66B H 0.4535 1.0129 0.1573 0.143 Uiso 1 1 calc R U . . .
C56 C 0.6112(10) 1.2153(7) 0.3461(5) 0.142(4) Uani 1 1 d . . . . .
C57 C 0.7521(11) 0.8503(9) 0.3030(8) 0.173(5) Uani 1 1 d . . . . .
H57A H 0.7633 0.8763 0.3416 0.208 Uiso 1 1 calc R U . . .
C58 C 0.7233(9) 0.7739(7) 0.1881(7) 0.145(4) Uani 1 1 d . . . . .
H58A H 0.7144 0.7484 0.1494 0.174 Uiso 1 1 calc R U . . .
C59 C 0.2684(9) 0.2582(4) 0.0718(4) 0.127(3) Uani 1 1 d . . . . .
H70A H 0.2625 0.2551 0.1168 0.190 Uiso 1 1 calc R U . . .
H70B H 0.2321 0.2171 0.0483 0.190 Uiso 1 1 calc R U . . .
H70C H 0.2224 0.2983 0.0516 0.190 Uiso 1 1 calc R U . . .
C60 C 0.0985(11) 0.2642(4) 0.4997(5) 0.149(4) Uani 1 1 d . . . . .
H71A H 0.0096 0.2670 0.5005 0.224 Uiso 1 1 calc R U . . .
H71B H 0.1423 0.3056 0.5189 0.224 Uiso 1 1 calc R U . . .
H71C H 0.1363 0.2244 0.5245 0.224 Uiso 1 1 calc R U . . .
C61 C 0.0969(10) 1.0165(5) 0.3232(5) 0.141(4) Uani 1 1 d . . . . .
H72A H 0.1751 1.0020 0.3539 0.169 Uiso 1 1 calc R U . . .
H72B H 0.0255 1.0096 0.3435 0.169 Uiso 1 1 calc R U . . .
C62 C -0.0991(9) 1.2069(5) 0.1487(5) 0.126(3) Uani 1 1 d . . . . .
C63 C 0.7385(10) 0.7408(6) 0.2471(8) 0.138(4) Uani 1 1 d . . . . .
H63 H 0.7392 0.6925 0.2484 0.166 Uiso 1 1 calc R U . . .
C64 C 0.7524(12) 0.7771(8) 0.3031(8) 0.161(4) Uani 1 1 d . . . . .
H64A H 0.7625 0.7535 0.3428 0.193 Uiso 1 1 calc R U . . .
C65 C 0.1062(13) 1.0921(5) 0.3042(5) 0.166(5) Uani 1 1 d . . . . .
H76A H 0.1110 1.1210 0.3430 0.199 Uiso 1 1 calc R U . . .
H76B H 0.1850 1.0988 0.2899 0.199 Uiso 1 1 calc R U . . .
C66 C 0.0030(12) 1.1144(5) 0.2541(6) 0.167(4) Uani 1 1 d . . . . .
H77A H -0.0755 1.1075 0.2687 0.200 Uiso 1 1 calc R U . . .
H77B H -0.0018 1.0852 0.2157 0.200 Uiso 1 1 calc R U . . .
C67 C 0.4976(12) 1.1210(5) 0.2442(6) 0.159(4) Uani 1 1 d . . . . .
H78A H 0.5709 1.1125 0.2257 0.191 Uiso 1 1 calc R U . . .
H78B H 0.5065 1.0921 0.2831 0.191 Uiso 1 1 calc R U . . .
C68 C 0.4206(11) 0.2692(4) 0.0017(5) 0.152(4) Uani 1 1 d . . . . .
H79A H 0.5100 0.2713 0.0019 0.228 Uiso 1 1 calc R U . . .
H79B H 0.3786 0.3104 -0.0185 0.228 Uiso 1 1 calc R U . . .
H79C H 0.3826 0.2290 -0.0227 0.228 Uiso 1 1 calc R U . . .
C69 C 0.2437(9) 0.2535(5) 0.4286(5) 0.137(3) Uani 1 1 d . . . . .
H81A H 0.2481 0.2492 0.3834 0.206 Uiso 1 1 calc R U . . .
H81B H 0.2832 0.2139 0.4529 0.206 Uiso 1 1 calc R U . . .
H81C H 0.2878 0.2951 0.4472 0.206 Uiso 1 1 calc R U . . .
C70 C 0.3826(10) 1.1017(5) 0.1968(5) 0.133(3) Uani 1 1 d . . . . .
H82A H 0.3746 1.1299 0.1576 0.159 Uiso 1 1 calc R U . . .
H82B H 0.3091 1.1110 0.2149 0.159 Uiso 1 1 calc R U . . .
C71 C 0.7426(9) 1.1795(6) 0.3486(6) 0.176(5) Uani 1 1 d . . . . .
H83A H 0.7292 1.1306 0.3402 0.265 Uiso 1 1 calc R U . . .
H83B H 0.7986 1.1863 0.3914 0.265 Uiso 1 1 calc R U . . .
H83C H 0.7807 1.1995 0.3157 0.265 Uiso 1 1 calc R U . . .
C72 C -0.1065(12) 1.2814(6) 0.1313(7) 0.250(9) Uani 1 1 d . . . . .
H84A H -0.0223 1.2985 0.1317 0.374 Uiso 1 1 calc R U . . .
H84B H -0.1407 1.3069 0.1628 0.374 Uiso 1 1 calc R U . . .
H84C H -0.1614 1.2871 0.0881 0.374 Uiso 1 1 calc R U . . .
C73 C -0.2399(9) 1.1739(6) 0.1458(5) 0.185(5) Uani 1 1 d . . . . .
H87A H -0.2317 1.1252 0.1557 0.277 Uiso 1 1 calc R U . . .
H87B H -0.2938 1.1801 0.1024 0.277 Uiso 1 1 calc R U . . .
H87C H -0.2774 1.1970 0.1774 0.277 Uiso 1 1 calc R U . . .
C74 C 0.7363(17) 0.9558(8) 0.2431(13) 0.186(8) Uani 1 1 d . . . . .
C75 C 0.6274(14) 1.2917(6) 0.3588(8) 0.300(12) Uani 1 1 d . . . . .
H94A H 0.6600 1.3129 0.3245 0.450 Uiso 1 1 calc R U . . .
H94B H 0.6866 1.2995 0.4005 0.450 Uiso 1 1 calc R U . . .
H94C H 0.5460 1.3119 0.3595 0.450 Uiso 1 1 calc R U . . .
C76 C -0.0524(13) 1.1642(10) 0.0968(6) 0.267(10) Uani 1 1 d . . . . .
H99A H -0.0535 1.1156 0.1074 0.401 Uiso 1 1 calc R U . . .
H99B H 0.0333 1.1780 0.0964 0.401 Uiso 1 1 calc R U . . .
H99C H -0.1080 1.1721 0.0541 0.401 Uiso 1 1 calc R U . . .
C77 C -0.1246(8) 0.5072(5) 0.2189(5) 0.079(2) Uani 1 1 d . . . . .
C78 C 0.0706(7) 0.5640(4) 0.3775(4) 0.0686(19) Uani 1 1 d . . . . .
C79 C 0.0950(7) 0.5706(4) 0.1301(4) 0.076(2) Uani 1 1 d . . . . .
C80 C 0.2139(7) 0.5112(3) 0.2207(4) 0.0657(19) Uani 1 1 d . . . . .
C81 C 0.3665(6) 0.6347(3) 0.0931(4) 0.0632(18) Uani 1 1 d . . . . .
C82 C 0.6197(7) 0.5198(5) 0.2824(5) 0.086(2) Uani 1 1 d . . . . .
C83 C 0.5671(14) 1.1765(11) 0.3993(6) 0.295(11) Uani 1 1 d . . . . .
H40A H 0.5641 1.1275 0.3897 0.442 Uiso 1 1 calc R U . . .
H40B H 0.4831 1.1922 0.4010 0.442 Uiso 1 1 calc R U . . .
H40C H 0.6258 1.1849 0.4410 0.442 Uiso 1 1 calc R U . . .
C84 C 0.5377(6) 0.5168(4) 0.2141(4) 0.0673(19) Uani 1 1 d . . . . .
C85 C 0.5214(7) 0.4507(4) 0.1831(5) 0.077(2) Uani 1 1 d . . . . .
H502 H 0.5575 0.4110 0.2050 0.093 Uiso 1 1 calc R U . . .
N1 N 0.1671(5) 0.5733(3) 0.1906(3) 0.0682(15) Uani 1 1 d . . . . .
N2 N 0.3271(5) 0.5773(3) 0.3130(3) 0.0631(15) Uani 1 1 d . . . . .
N3 N 0.0854(5) 0.7617(3) 0.2597(4) 0.0819(18) Uani 1 1 d . . . . .
N4 N 0.3823(5) 0.6913(3) 0.1349(3) 0.0849(18) Uani 1 1 d . . . . .
H17 H 0.4145 0.6814 0.1756 0.102 Uiso 1 1 calc R U . . .
N5 N 0.3926(5) 0.7711(3) 0.2415(4) 0.0738(16) Uani 1 1 d . . . . .
N6 N 0.0649(6) 0.6913(3) 0.1483(3) 0.092(2) Uani 1 1 d . . . . .
H22 H 0.0958 0.6771 0.1879 0.110 Uiso 1 1 calc R U . . .
N7 N 0.4897(5) 0.5750(3) 0.1870(3) 0.0738(16) Uani 1 1 d . . . . .
N8 N 0.4133(5) 0.7005(3) 0.3530(3) 0.0856(18) Uani 1 1 d . . . . .
H79 H 0.3800 0.6853 0.3139 0.103 Uiso 1 1 calc R U . . .
N9 N 0.0977(5) 0.6846(3) 0.3651(3) 0.0830(18) Uani 1 1 d . . . . .
H80 H 0.0624 0.6740 0.3249 0.100 Uiso 1 1 calc R U . . .
N10 N 0.0006(6) 0.5660(3) 0.3146(3) 0.0697(16) Uani 1 1 d . . . . .
O1 O 0.6443(5) 0.5851(3) 0.3056(3) 0.0992(17) Uani 1 1 d . . . . .
O2 O 0.6594(5) 0.4698(3) 0.3153(3) 0.1037(17) Uani 1 1 d . . . . .
O3 O -0.1553(5) 0.5708(3) 0.1983(3) 0.0995(17) Uani 1 1 d . . . . .
O4 O -0.1591(5) 0.4565(3) 0.1851(3) 0.1008(18) Uani 1 1 d . . . . .
O5 O 0.3218(5) 0.7853(2) 0.0675(3) 0.0935(16) Uani 1 1 d . . . . .
O6 O 0.0862(5) 0.3817(2) 0.4175(3) 0.0978(16) Uani 1 1 d . . . . .
O7 O 0.4928(5) 0.6599(3) 0.4588(3) 0.1057(19) Uani 1 1 d . . . . .
O8 O 0.3975(6) 0.9863(3) 0.2385(3) 0.123(2) Uani 1 1 d . . . . .
O9 O -0.0074(5) 0.6482(3) 0.0429(3) 0.1011(17) Uani 1 1 d . . . . .
O10 O 0.0772(7) 0.9769(3) 0.2612(3) 0.135(2) Uani 1 1 d . . . . .
O11 O 0.4205(4) 0.3884(2) 0.0838(2) 0.0899(15) Uani 1 1 d . . . . .
O12 O 0.1606(5) 0.7799(2) 0.4326(3) 0.0945(16) Uani 1 1 d . . . . .
O13 O 0.7561(14) 0.9863(7) 0.2945(9) 0.269(8) Uani 1 1 d . . . . .
O14 O 0.7198(14) 0.9842(7) 0.1883(10) 0.306(9) Uani 1 1 d . . . . .
S1 S 0.0103(3) 1.20380(12) 0.22993(13) 0.1377(11) Uani 1 1 d . . . . .
S2 S 0.4966(3) 1.21029(11) 0.26774(13) 0.1394(11) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 N2 1.348(8) . ?
C1 C10 1.409(8) . ?
C1 C80 1.430(9) . ?
C2 C28 1.393(9) . ?
C2 C78 1.414(9) . ?
C2 C5 1.439(9) . ?
C3 C26 1.383(9) . ?
C3 C80 1.426(9) . ?
C3 C23 1.442(10) . ?
C4 C32 1.390(9) . ?
C4 C7 1.400(9) . ?
C4 C8 1.425(9) . ?
C5 O6 1.341(8) . ?
C5 C12 1.344(9) . ?
C6 N2 1.303(7) . ?
C6 C11 1.395(9) . ?
C6 C14 1.511(10) . ?
C7 N7 1.375(8) . ?
C7 C81 1.428(9) . ?
C8 C85 1.341(9) . ?
C8 O11 1.371(8) . ?
C9 N10 1.315(8) . ?
C9 C12 1.457(10) . ?
C9 C77 1.465(10) . ?
C10 C15 1.414(9) . ?
C10 C34 1.438(10) . ?
C11 C15 1.357(9) . ?
C13 C18 1.350(8) . ?
C13 N9 1.386(8) . ?
C13 C78 1.449(9) . ?
C14 O7 1.223(8) . ?
C14 N8 1.370(8) . ?
C16 C81 1.351(8) . ?
C16 C30 1.422(9) . ?
C17 C39 1.354(10) . ?
C17 N3 1.365(8) . ?
C17 C40 1.432(10) . ?
C18 C33 1.390(9) . ?
C19 N5 1.350(8) . ?
C19 C44 1.394(9) . ?
C19 C36 1.415(9) . ?
C20 C41 1.366(9) . ?
C20 C29 1.417(9) . ?
C21 C26 1.359(10) . ?
C21 C79 1.396(9) . ?
C22 C37 1.352(10) . ?
C22 C27 1.384(10) . ?
C23 C34 1.341(9) . ?
C24 O12 1.260(9) . ?
C24 N9 1.337(10) . ?
C24 C27 1.494(10) . ?
C25 O9 1.241(8) . ?
C25 N6 1.340(9) . ?
C25 C79 1.525(10) . ?
C27 N3 1.337(8) . ?
C28 C33 1.364(9) . ?
C29 N5 1.297(8) . ?
C29 C31 1.498(10) . ?
C30 C32 1.365(9) . ?
C31 O5 1.216(8) . ?
C31 N4 1.409(8) . ?
C35 O1 1.447(8) . ?
C36 C47 1.370(10) . ?
C36 N8 1.409(8) . ?
C37 O10 1.370(9) . ?
C37 C39 1.440(10) . ?
C38 O3 1.478(8) . ?
C39 C43 1.406(10) . ?
C40 N6 1.366(9) . ?
C40 C46 1.382(10) . ?
C41 O8 1.351(9) . ?
C41 C44 1.412(10) . ?
C42 O11 1.427(8) . ?
C42 C45 1.513(10) . ?
C43 C53 1.354(11) . ?
C44 C51 1.420(10) . ?
C45 C68 1.461(11) . ?
C45 C59 1.496(10) . ?
C46 C53 1.418(11) . ?
C47 C49 1.460(10) . ?
C48 C60 1.451(10) . ?
C48 C69 1.461(10) . ?
C48 C50 1.530(10) . ?
C49 C51 1.392(10) . ?
C50 O6 1.434(8) . ?
C52 C54 1.308(17) . ?
C52 C57 1.391(17) . ?
C52 C74 1.435(18) . ?
C54 C58 1.380(14) . ?
C55 O8 1.433(8) . ?
C55 C70 1.566(11) . ?
C56 C75 1.494(15) . ?
C56 C83 1.506(17) . ?
C56 C71 1.561(12) . ?
C56 S2 1.801(10) . ?
C57 C64 1.408(15) . ?
C58 C63 1.362(13) . ?
C61 O10 1.471(10) . ?
C61 C65 1.517(11) . ?
C62 C72 1.477(13) . ?
C62 C76 1.535(16) . ?
C62 C73 1.626(12) . ?
C62 S1 1.820(10) . ?
C63 C64 1.337(13) . ?
C65 C66 1.399(13) . ?
C66 S1 1.799(9) . ?
C67 C70 1.434(12) . ?
C67 S2 1.785(10) . ?
C74 O13 1.19(2) . ?
C74 O14 1.24(2) . ?
C77 O4 1.206(9) . ?
C77 O3 1.315(9) . ?
C78 N10 1.350(8) . ?
C79 N1 1.317(8) . ?
C80 N1 1.389(8) . ?
C81 N4 1.379(8) . ?
C82 O2 1.203(8) . ?
C82 O1 1.346(9) . ?
C82 C84 1.488(10) . ?
C84 N7 1.306(8) . ?
C84 C85 1.415(9) . ?
 
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
N2 C1 C10 123.8(7) . . ?
N2 C1 C80 117.9(6) . . ?
C10 C1 C80 118.2(7) . . ?
C28 C2 C78 119.5(7) . . ?
C28 C2 C5 125.3(7) . . ?
C78 C2 C5 115.3(7) . . ?
C26 C3 C80 117.6(7) . . ?
C26 C3 C23 124.8(8) . . ?
C80 C3 C23 117.6(8) . . ?
C32 C4 C7 119.5(6) . . ?
C32 C4 C8 124.3(7) . . ?
C7 C4 C8 116.2(7) . . ?
O6 C5 C12 124.8(7) . . ?
O6 C5 C2 114.1(7) . . ?
C12 C5 C2 121.1(7) . . ?
N2 C6 C11 124.8(7) . . ?
N2 C6 C14 116.3(6) . . ?
C11 C6 C14 118.9(8) . . ?
N7 C7 C4 123.3(6) . . ?
N7 C7 C81 116.9(7) . . ?
C4 C7 C81 119.8(7) . . ?
C85 C8 O11 125.5(7) . . ?
C85 C8 C4 121.2(7) . . ?
O11 C8 C4 113.2(8) . . ?
N10 C9 C12 122.8(8) . . ?
N10 C9 C77 119.7(8) . . ?
C12 C9 C77 117.4(8) . . ?
C1 C10 C15 115.7(7) . . ?
C1 C10 C34 119.4(8) . . ?
C15 C10 C34 124.8(7) . . ?
C15 C11 C6 117.8(8) . . ?
C5 C12 C9 118.0(7) . . ?
C18 C13 N9 127.3(7) . . ?
C18 C13 C78 120.1(6) . . ?
N9 C13 C78 112.5(6) . . ?
O7 C14 N8 125.8(7) . . ?
O7 C14 C6 122.7(7) . . ?
N8 C14 C6 111.6(7) . . ?
C11 C15 C10 120.5(7) . . ?
C81 C16 C30 119.2(7) . . ?
C39 C17 N3 123.4(8) . . ?
C39 C17 C40 120.1(8) . . ?
N3 C17 C40 116.5(7) . . ?
C13 C18 C33 121.8(7) . . ?
N5 C19 C44 121.6(7) . . ?
N5 C19 C36 118.2(7) . . ?
C44 C19 C36 120.3(8) . . ?
C41 C20 C29 117.7(8) . . ?
C26 C21 C79 116.8(8) . . ?
C37 C22 C27 118.3(8) . . ?
C34 C23 C3 120.9(7) . . ?
O12 C24 N9 125.4(7) . . ?
O12 C24 C27 119.4(9) . . ?
N9 C24 C27 115.2(9) . . ?
O9 C25 N6 126.3(8) . . ?
O9 C25 C79 121.1(9) . . ?
N6 C25 C79 112.6(8) . . ?
C21 C26 C3 122.2(7) . . ?
N3 C27 C22 123.9(7) . . ?
N3 C27 C24 114.7(8) . . ?
C22 C27 C24 121.4(9) . . ?
C33 C28 C2 121.9(7) . . ?
N5 C29 C20 124.5(8) . . ?
N5 C29 C31 119.1(7) . . ?
C20 C29 C31 116.3(7) . . ?
C32 C30 C16 121.5(7) . . ?
O5 C31 N4 121.5(8) . . ?
O5 C31 C29 126.2(7) . . ?
N4 C31 C29 112.3(7) . . ?
C30 C32 C4 119.8(7) . . ?
C28 C33 C18 119.3(7) . . ?
C23 C34 C10 122.1(7) . . ?
C47 C36 N8 122.7(7) . . ?
C47 C36 C19 121.8(7) . . ?
N8 C36 C19 115.4(8) . . ?
C22 C37 O10 124.7(10) . . ?
C22 C37 C39 119.7(8) . . ?
O10 C37 C39 115.5(8) . . ?
C17 C39 C43 122.9(9) . . ?
C17 C39 C37 117.4(8) . . ?
C43 C39 C37 119.7(9) . . ?
N6 C40 C46 125.9(9) . . ?
N6 C40 C17 116.3(7) . . ?
C46 C40 C17 117.8(8) . . ?
O8 C41 C20 125.6(8) . . ?
O8 C41 C44 115.8(8) . . ?
C20 C41 C44 118.5(8) . . ?
O11 C42 C45 109.5(6) . . ?
C53 C43 C39 116.6(9) . . ?
C19 C44 C41 119.2(8) . . ?
C19 C44 C51 118.7(8) . . ?
C41 C44 C51 122.1(8) . . ?
C68 C45 C59 111.7(9) . . ?
C68 C45 C42 112.0(7) . . ?
C59 C45 C42 111.7(7) . . ?
C40 C46 C53 119.5(9) . . ?
C36 C47 C49 118.5(8) . . ?
C60 C48 C69 111.2(8) . . ?
C60 C48 C50 110.9(8) . . ?
C69 C48 C50 112.0(7) . . ?
C51 C49 C47 119.0(8) . . ?
O6 C50 C48 109.2(6) . . ?
C49 C51 C44 121.4(8) . . ?
C54 C52 C57 123.2(14) . . ?
C54 C52 C74 123(2) . . ?
C57 C52 C74 114(2) . . ?
C43 C53 C46 123.0(9) . . ?
C52 C54 C58 120.1(15) . . ?
O8 C55 C70 104.8(7) . . ?
C75 C56 C83 113.7(12) . . ?
C75 C56 C71 111.3(10) . . ?
C83 C56 C71 101.2(9) . . ?
C75 C56 S2 103.6(8) . . ?
C83 C56 S2 112.2(9) . . ?
C71 C56 S2 115.1(8) . . ?
C52 C57 C64 115.6(14) . . ?
C63 C58 C54 119.3(13) . . ?
O10 C61 C65 105.6(8) . . ?
C72 C62 C76 110.6(11) . . ?
C72 C62 C73 111.8(9) . . ?
C76 C62 C73 102.9(9) . . ?
C72 C62 S1 104.5(8) . . ?
C76 C62 S1 113.1(8) . . ?
C73 C62 S1 114.2(7) . . ?
C64 C63 C58 120.7(13) . . ?
C63 C64 C57 121.2(13) . . ?
C66 C65 C61 113.8(10) . . ?
C65 C66 S1 115.3(9) . . ?
C70 C67 S2 111.9(8) . . ?
C67 C70 C55 111.7(8) . . ?
O13 C74 O14 125(2) . . ?
O13 C74 C52 121(2) . . ?
O14 C74 C52 115(2) . . ?
O4 C77 O3 122.8(9) . . ?
O4 C77 C9 126.0(9) . . ?
O3 C77 C9 111.3(9) . . ?
N10 C78 C2 124.7(7) . . ?
N10 C78 C13 117.9(7) . . ?
C2 C78 C13 117.4(7) . . ?
N1 C79 C21 124.9(7) . . ?
N1 C79 C25 114.1(8) . . ?
C21 C79 C25 121.0(8) . . ?
N1 C80 C3 120.2(7) . . ?
N1 C80 C1 118.1(6) . . ?
C3 C80 C1 121.6(7) . . ?
C16 C81 N4 125.0(6) . . ?
C16 C81 C7 120.0(7) . . ?
N4 C81 C7 115.0(7) . . ?
O2 C82 O1 121.9(9) . . ?
O2 C82 C84 124.6(9) . . ?
O1 C82 C84 113.5(7) . . ?
N7 C84 C85 125.2(7) . . ?
N7 C84 C82 117.9(8) . . ?
C85 C84 C82 116.9(8) . . ?
C8 C85 C84 117.3(7) . . ?
C79 N1 C80 118.1(6) . . ?
C6 N2 C1 117.2(6) . . ?
C27 N3 C17 117.2(7) . . ?
C81 N4 C31 131.7(7) . . ?
C29 N5 C19 118.5(7) . . ?
C25 N6 C40 130.5(7) . . ?
C84 N7 C7 116.7(6) . . ?
C14 N8 C36 130.0(7) . . ?
C24 N9 C13 129.5(7) . . ?
C9 N10 C78 118.0(7) . . ?
C82 O1 C35 116.6(6) . . ?
C77 O3 C38 115.8(7) . . ?
C5 O6 C50 118.2(6) . . ?
C41 O8 C55 117.1(7) . . ?
C37 O10 C61 118.3(7) . . ?
C8 O11 C42 118.3(6) . . ?
C66 S1 C62 103.6(5) . . ?
C67 S2 C56 104.5(6) . . ?
 
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
C28 C2 C5 O6 -6.9(9) . . . . ?
C78 C2 C5 O6 174.5(5) . . . . ?
C28 C2 C5 C12 175.9(6) . . . . ?
C78 C2 C5 C12 -2.8(9) . . . . ?
C32 C4 C7 N7 -177.7(6) . . . . ?
C8 C4 C7 N7 1.5(9) . . . . ?
C32 C4 C7 C81 3.2(9) . . . . ?
C8 C4 C7 C81 -177.6(6) . . . . ?
C32 C4 C8 C85 176.7(6) . . . . ?
C7 C4 C8 C85 -2.4(9) . . . . ?
C32 C4 C8 O11 -4.8(9) . . . . ?
C7 C4 C8 O11 176.0(5) . . . . ?
N2 C1 C10 C15 0.1(9) . . . . ?
C80 C1 C10 C15 -179.4(5) . . . . ?
N2 C1 C10 C34 -176.5(5) . . . . ?
C80 C1 C10 C34 4.0(8) . . . . ?
N2 C6 C11 C15 2.9(10) . . . . ?
C14 C6 C11 C15 -177.1(6) . . . . ?
O6 C5 C12 C9 -177.6(6) . . . . ?
C2 C5 C12 C9 -0.6(9) . . . . ?
N10 C9 C12 C5 3.8(10) . . . . ?
C77 C9 C12 C5 -177.7(6) . . . . ?
N2 C6 C14 O7 170.0(6) . . . . ?
C11 C6 C14 O7 -10.0(10) . . . . ?
N2 C6 C14 N8 -10.5(8) . . . . ?
C11 C6 C14 N8 169.5(6) . . . . ?
C6 C11 C15 C10 -2.0(10) . . . . ?
C1 C10 C15 C11 0.7(9) . . . . ?
C34 C10 C15 C11 177.1(6) . . . . ?
N9 C13 C18 C33 -175.5(6) . . . . ?
C78 C13 C18 C33 1.6(10) . . . . ?
C26 C3 C23 C34 -178.5(7) . . . . ?
C80 C3 C23 C34 2.5(9) . . . . ?
C79 C21 C26 C3 -1.7(10) . . . . ?
C80 C3 C26 C21 -2.4(10) . . . . ?
C23 C3 C26 C21 178.7(6) . . . . ?
C37 C22 C27 N3 4.4(11) . . . . ?
C37 C22 C27 C24 -177.1(7) . . . . ?
O12 C24 C27 N3 168.7(6) . . . . ?
N9 C24 C27 N3 -13.0(9) . . . . ?
O12 C24 C27 C22 -10.0(11) . . . . ?
N9 C24 C27 C22 168.3(6) . . . . ?
C78 C2 C28 C33 -2.2(10) . . . . ?
C5 C2 C28 C33 179.2(7) . . . . ?
C41 C20 C29 N5 -1.3(11) . . . . ?
C41 C20 C29 C31 -179.1(6) . . . . ?
C81 C16 C30 C32 2.6(10) . . . . ?
N5 C29 C31 O5 170.0(7) . . . . ?
C20 C29 C31 O5 -12.1(10) . . . . ?
N5 C29 C31 N4 -10.7(9) . . . . ?
C20 C29 C31 N4 167.2(6) . . . . ?
C16 C30 C32 C4 -3.7(10) . . . . ?
C7 C4 C32 C30 0.7(10) . . . . ?
C8 C4 C32 C30 -178.4(6) . . . . ?
C2 C28 C33 C18 0.8(10) . . . . ?
C13 C18 C33 C28 -0.5(10) . . . . ?
C3 C23 C34 C10 -2.2(10) . . . . ?
C1 C10 C34 C23 -1.1(10) . . . . ?
C15 C10 C34 C23 -177.5(6) . . . . ?
N5 C19 C36 C47 174.8(7) . . . . ?
C44 C19 C36 C47 -5.0(11) . . . . ?
N5 C19 C36 N8 -5.9(10) . . . . ?
C44 C19 C36 N8 174.3(6) . . . . ?
C27 C22 C37 O10 -178.3(7) . . . . ?
C27 C22 C37 C39 -2.2(12) . . . . ?
N3 C17 C39 C43 -177.4(7) . . . . ?
C40 C17 C39 C43 1.2(12) . . . . ?
N3 C17 C39 C37 3.0(11) . . . . ?
C40 C17 C39 C37 -178.4(7) . . . . ?
C22 C37 C39 C17 -1.2(12) . . . . ?
O10 C37 C39 C17 175.2(7) . . . . ?
C22 C37 C39 C43 179.2(8) . . . . ?
O10 C37 C39 C43 -4.4(12) . . . . ?
C39 C17 C40 N6 174.7(7) . . . . ?
N3 C17 C40 N6 -6.6(10) . . . . ?
C39 C17 C40 C46 -3.2(11) . . . . ?
N3 C17 C40 C46 175.5(6) . . . . ?
C29 C20 C41 O8 -178.5(7) . . . . ?
C29 C20 C41 C44 2.5(11) . . . . ?
C17 C39 C43 C53 1.3(14) . . . . ?
C37 C39 C43 C53 -179.1(8) . . . . ?
N5 C19 C44 C41 2.2(11) . . . . ?
C36 C19 C44 C41 -178.1(7) . . . . ?
N5 C19 C44 C51 -176.5(7) . . . . ?
C36 C19 C44 C51 3.3(11) . . . . ?
O8 C41 C44 C19 177.9(6) . . . . ?
C20 C41 C44 C19 -3.0(11) . . . . ?
O8 C41 C44 C51 -3.5(11) . . . . ?
C20 C41 C44 C51 175.6(8) . . . . ?
O11 C42 C45 C68 58.4(10) . . . . ?
O11 C42 C45 C59 -67.6(9) . . . . ?
N6 C40 C46 C53 -175.0(7) . . . . ?
C17 C40 C46 C53 2.7(11) . . . . ?
N8 C36 C47 C49 -173.9(7) . . . . ?
C19 C36 C47 C49 5.4(11) . . . . ?
C36 C47 C49 C51 -4.4(12) . . . . ?
C60 C48 C50 O6 56.4(9) . . . . ?
C69 C48 C50 O6 -68.6(9) . . . . ?
C47 C49 C51 C44 2.9(13) . . . . ?
C19 C44 C51 C49 -2.4(13) . . . . ?
C41 C44 C51 C49 179.0(8) . . . . ?
C39 C43 C53 C46 -1.9(14) . . . . ?
C40 C46 C53 C43 -0.2(13) . . . . ?
C57 C52 C54 C58 1(2) . . . . ?
C74 C52 C54 C58 178.2(12) . . . . ?
C54 C52 C57 C64 -2(2) . . . . ?
C74 C52 C57 C64 -179.0(11) . . . . ?
C52 C54 C58 C63 0.1(19) . . . . ?
C54 C58 C63 C64 -0.6(17) . . . . ?
C58 C63 C64 C57 -0.1(19) . . . . ?
C52 C57 C64 C63 1.2(18) . . . . ?
O10 C61 C65 C66 53.1(13) . . . . ?
C61 C65 C66 S1 -179.8(7) . . . . ?
S2 C67 C70 C55 -178.9(6) . . . . ?
O8 C55 C70 C67 57.9(10) . . . . ?
C54 C52 C74 O13 -175.4(18) . . . . ?
C57 C52 C74 O13 2(2) . . . . ?
C54 C52 C74 O14 3(2) . . . . ?
C57 C52 C74 O14 -179.8(14) . . . . ?
N10 C9 C77 O4 170.4(7) . . . . ?
C12 C9 C77 O4 -8.1(10) . . . . ?
N10 C9 C77 O3 -9.7(9) . . . . ?
C12 C9 C77 O3 171.8(6) . . . . ?
C28 C2 C78 N10 -175.0(6) . . . . ?
C5 C2 C78 N10 3.7(9) . . . . ?
C28 C2 C78 C13 3.2(8) . . . . ?
C5 C2 C78 C13 -178.1(5) . . . . ?
C18 C13 C78 N10 175.4(6) . . . . ?
N9 C13 C78 N10 -7.1(8) . . . . ?
C18 C13 C78 C2 -2.9(9) . . . . ?
N9 C13 C78 C2 174.6(5) . . . . ?
C26 C21 C79 N1 3.6(10) . . . . ?
C26 C21 C79 C25 -175.4(6) . . . . ?
O9 C25 C79 N1 168.8(6) . . . . ?
N6 C25 C79 N1 -10.8(9) . . . . ?
O9 C25 C79 C21 -12.2(10) . . . . ?
N6 C25 C79 C21 168.3(6) . . . . ?
C26 C3 C80 N1 5.1(9) . . . . ?
C23 C3 C80 N1 -175.9(5) . . . . ?
C26 C3 C80 C1 -178.5(6) . . . . ?
C23 C3 C80 C1 0.4(9) . . . . ?
N2 C1 C80 N1 -6.8(8) . . . . ?
C10 C1 C80 N1 172.8(5) . . . . ?
N2 C1 C80 C3 176.8(5) . . . . ?
C10 C1 C80 C3 -3.7(8) . . . . ?
C30 C16 C81 N4 -176.5(6) . . . . ?
C30 C16 C81 C7 1.4(9) . . . . ?
N7 C7 C81 C16 176.6(5) . . . . ?
C4 C7 C81 C16 -4.2(9) . . . . ?
N7 C7 C81 N4 -5.3(8) . . . . ?
C4 C7 C81 N4 173.9(5) . . . . ?
O2 C82 C84 N7 172.5(6) . . . . ?
O1 C82 C84 N7 -6.1(8) . . . . ?
O2 C82 C84 C85 -9.5(10) . . . . ?
O1 C82 C84 C85 172.0(5) . . . . ?
O11 C8 C85 C84 -176.7(6) . . . . ?
C4 C8 C85 C84 1.6(9) . . . . ?
N7 C84 C85 C8 0.4(9) . . . . ?
C82 C84 C85 C8 -177.5(6) . . . . ?
C21 C79 N1 C80 -0.9(9) . . . . ?
C25 C79 N1 C80 178.1(5) . . . . ?
C3 C80 N1 C79 -3.5(8) . . . . ?
C1 C80 N1 C79 -180.0(5) . . . . ?
C11 C6 N2 C1 -2.2(9) . . . . ?
C14 C6 N2 C1 177.8(5) . . . . ?
C10 C1 N2 C6 0.6(9) . . . . ?
C80 C1 N2 C6 -179.9(5) . . . . ?
C22 C27 N3 C17 -2.7(10) . . . . ?
C24 C27 N3 C17 178.6(6) . . . . ?
C39 C17 N3 C27 -1.1(10) . . . . ?
C40 C17 N3 C27 -179.8(6) . . . . ?
C16 C81 N4 C31 -9.3(10) . . . . ?
C7 C81 N4 C31 172.7(6) . . . . ?
O5 C31 N4 C81 -7.5(11) . . . . ?
C29 C31 N4 C81 173.2(6) . . . . ?
C20 C29 N5 C19 0.5(10) . . . . ?
C31 C29 N5 C19 178.1(6) . . . . ?
C44 C19 N5 C29 -0.9(10) . . . . ?
C36 C19 N5 C29 179.3(6) . . . . ?
O9 C25 N6 C40 -5.6(13) . . . . ?
C79 C25 N6 C40 173.9(7) . . . . ?
C46 C40 N6 C25 -9.2(13) . . . . ?
C17 C40 N6 C25 173.1(7) . . . . ?
C85 C84 N7 C7 -1.3(9) . . . . ?
C82 C84 N7 C7 176.6(5) . . . . ?
C4 C7 N7 C84 0.3(8) . . . . ?
C81 C7 N7 C84 179.4(5) . . . . ?
O7 C14 N8 C36 -3.2(12) . . . . ?
C6 C14 N8 C36 177.2(6) . . . . ?
C47 C36 N8 C14 -11.1(12) . . . . ?
C19 C36 N8 C14 169.6(7) . . . . ?
O12 C24 N9 C13 -9.0(12) . . . . ?
C27 C24 N9 C13 172.8(6) . . . . ?
C18 C13 N9 C24 -5.9(11) . . . . ?
C78 C13 N9 C24 176.7(6) . . . . ?
C12 C9 N10 C78 -3.1(9) . . . . ?
C77 C9 N10 C78 178.5(5) . . . . ?
C2 C78 N10 C9 -0.8(9) . . . . ?
C13 C78 N10 C9 -179.0(6) . . . . ?
O2 C82 O1 C35 2.3(10) . . . . ?
C84 C82 O1 C35 -179.0(5) . . . . ?
O4 C77 O3 C38 0.8(10) . . . . ?
C9 C77 O3 C38 -179.1(5) . . . . ?
C12 C5 O6 C50 -6.3(10) . . . . ?
C2 C5 O6 C50 176.5(6) . . . . ?
C48 C50 O6 C5 169.6(6) . . . . ?
C20 C41 O8 C55 -2.6(12) . . . . ?
C44 C41 O8 C55 176.4(7) . . . . ?
C70 C55 O8 C41 177.5(7) . . . . ?
C22 C37 O10 C61 -5.1(13) . . . . ?
C39 C37 O10 C61 178.7(7) . . . . ?
C65 C61 O10 C37 174.3(8) . . . . ?
C85 C8 O11 C42 -4.1(10) . . . . ?
C4 C8 O11 C42 177.5(6) . . . . ?
C45 C42 O11 C8 168.9(6) . . . . ?
C65 C66 S1 C62 160.4(10) . . . . ?
C72 C62 S1 C66 173.5(9) . . . . ?
C76 C62 S1 C66 -66.2(9) . . . . ?
C73 C62 S1 C66 51.0(9) . . . . ?
C70 C67 S2 C56 158.7(8) . . . . ?
C75 C56 S2 C67 169.7(10) . . . . ?
C83 C56 S2 C67 -67.2(10) . . . . ?
C71 C56 S2 C67 47.9(10) . . . . ?
 
_refine_diff_density_max    0.405
_refine_diff_density_min   -0.362
_refine_diff_density_rms    0.084

_shelxl_version_number 2013-4




