 
data_mol4-dimSS
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C148 H132 Cl24 N20 O24 S4' 
_chemical_formula_weight          3553.77

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'
 'Cl'  'Cl'   0.3656   0.7105
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    35.234(7)
_cell_length_b                    21.950(4)
_cell_length_c                    23.087(5)
_cell_angle_alpha                 90
_cell_angle_beta                  118.03(3)
_cell_angle_gamma                 90
_cell_volume                      15761(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.498          
_exptl_crystal_F_000              7296
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.01 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_absorpt_coefficient_mu     4.847
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.583 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(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             13047
_diffrn_reflns_av_unetI/netI      0.3217
_diffrn_reflns_av_R_equivalents   0.1537
_diffrn_reflns_limit_h_min        -26
_diffrn_reflns_limit_h_max        34
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          2.807
_diffrn_reflns_theta_max          51.116
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.797
_diffrn_measured_fraction_theta_full  0.475
_diffrn_reflns_Laue_measured_fraction_max    0.797
_diffrn_reflns_Laue_measured_fraction_full   0.475
_diffrn_reflns_point_group_measured_fraction_max   0.797
_diffrn_reflns_point_group_measured_fraction_full  0.475
_reflns_number_total              6776
_reflns_number_gt                 1856
_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-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        0.000000
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6776
_refine_ls_number_parameters      725
_refine_ls_number_restraints      396
_refine_ls_R_factor_all           0.3237
_refine_ls_R_factor_gt            0.1608
_refine_ls_wR_factor_ref          0.4408
_refine_ls_wR_factor_gt           0.3761
_refine_ls_goodness_of_fit_ref    0.975
_refine_ls_restrained_S_all       0.946
_refine_ls_shift/su_max           0.074
_refine_ls_shift/su_mean          0.007
 
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
Cl8 Cl 0.5625(2) 0.1440(3) 0.1311(3) 0.104(3) Uani 1 1 d . . . . .
Cl4 Cl 0.3539(3) 0.3995(3) 0.0570(4) 0.111(3) Uani 1 1 d . . . . .
S2 S 0.4731(2) 0.3009(3) 0.2052(4) 0.103(3) Uani 1 1 d . . . . .
Cl5 Cl 0.3565(3) 0.3649(6) 0.1757(5) 0.194(5) Uani 1 1 d . . . . .
Cl7 Cl 0.5968(3) 0.2269(4) 0.2406(5) 0.183(5) Uani 1 1 d . . . . .
S1 S 0.4789(2) -0.0643(4) 0.2020(4) 0.118(3) Uani 1 1 d . . . . .
Cl9 Cl 0.5882(4) 0.1027(5) 0.2605(5) 0.204(6) Uani 1 1 d . . . . .
Cl6 Cl 0.3423(4) 0.4899(5) 0.1327(8) 0.243(7) Uani 1 1 d . . . . .
O1 O 0.3127(7) 0.1477(9) 0.0860(10) 0.097(6) Uani 1 1 d . . . . .
O2 O 0.2683(5) 0.3057(7) -0.1441(7) 0.0660(18) Uani 1 1 d . U . . .
O3 O 0.4402(5) 0.0724(8) -0.1092(8) 0.063(5) Uani 1 1 d . . . . .
O4 O 0.4726(5) 0.3117(7) 0.0361(8) 0.088(6) Uani 1 1 d . . . . .
N2 N 0.3375(5) 0.2160(8) -0.2231(9) 0.0659(19) Uani 1 1 d . U . . .
H103 H 0.3467 0.1792 -0.2132 0.079 Uiso 1 1 calc R U . . .
N1 N 0.4107(6) 0.1891(8) -0.1174(9) 0.0659(19) Uani 1 1 d . U . . .
O7 O 0.1988(7) -0.0531(8) -0.2507(8) 0.100(8) Uani 1 1 d . . . . .
O8 O 0.2545(6) 0.1560(8) -0.0153(10) 0.094(6) Uani 1 1 d . . . . .
O9 O 0.3352(5) -0.0869(6) -0.1875(7) 0.080(6) Uani 1 1 d . . . . .
Cl81 Cl 0.0754(5) 0.0145(8) 0.1730(10) 0.307(9) Uani 1 1 d D . . . .
N9 N 0.2414(5) 0.0045(7) -0.1649(9) 0.045(5) Uani 1 1 d . . . . .
H101 H 0.2482 0.0422 -0.1551 0.054 Uiso 1 1 calc R U . . .
O12 O 0.3516(5) -0.0732(7) 0.1127(8) 0.079(5) Uani 1 1 d . . . . .
Cl18 Cl -0.0430(7) 0.2106(9) 0.0339(15) 0.86(5) Uani 1 1 d D . . . .
O102 O 0.2873(4) 0.2738(6) -0.3114(7) 0.0659(19) Uani 1 1 d . U . . .
O101 O 0.2038(5) 0.1195(7) -0.4878(8) 0.080(5) Uani 1 1 d . . . . .
N7 N 0.2544(6) 0.2082(8) -0.1831(9) 0.0660(18) Uani 1 1 d . U . . .
H4 H 0.2642 0.1720 -0.1706 0.079 Uiso 1 1 calc R U . . .
O103 O 0.4994(6) 0.0948(7) -0.0182(9) 0.074(5) Uani 1 1 d . . . . .
N10 N 0.2746(6) 0.0443(8) -0.0399(9) 0.068(2) Uani 1 1 d . U . . .
Cl80 Cl 0.0642(11) 0.1267(16) 0.2009(13) 0.49(2) Uani 1 1 d D . . . .
O100 O 0.1141(6) 0.1010(9) -0.4315(8) 0.103(7) Uani 1 1 d . . . . .
N3 N 0.2943(5) 0.1146(8) -0.2886(8) 0.046(5) Uani 1 1 d . . . . .
N5 N 0.3496(6) 0.0515(8) -0.0981(9) 0.0660(18) Uani 1 1 d . U . . .
N6 N 0.3260(6) 0.1657(8) -0.0832(9) 0.0660(18) Uani 1 1 d . U . . .
Cl10 Cl -0.0008(8) 0.2910(12) 0.1429(10) 0.415(14) Uani 1 1 d D . . . .
C3 C 0.3299(8) 0.4152(10) 0.1078(13) 0.083(9) Uani 1 1 d . . . . .
H3 H 0.2987 0.4083 0.0848 0.099 Uiso 1 1 calc R U . . .
Cl19 Cl -0.0957(7) 0.3151(7) 0.0279(9) 0.340(10) Uani 1 1 d D . . . .
N4 N 0.3137(6) 0.0131(7) -0.2209(9) 0.054(5) Uani 1 1 d D U . . .
H900 H 0.3212 0.0500 -0.2083 0.065 Uiso 1 1 calc R U . . .
N8 N 0.2161(6) 0.1083(10) -0.2391(9) 0.066(6) Uani 1 1 d . . . . .
C7 C 0.2199(8) 0.2101(11) -0.2424(12) 0.0660(18) Uani 1 1 d . U . . .
C8 C 0.3384(7) 0.2582(10) -0.0219(11) 0.0660(18) Uani 1 1 d . U . . .
H8 H 0.3317 0.2990 -0.0202 0.079 Uiso 1 1 calc R U . . .
C9 C 0.1619(8) 0.0480(12) -0.3342(12) 0.083(4) Uani 1 1 d . U . . .
H9 H 0.1522 0.0097 -0.3522 0.100 Uiso 1 1 calc R U . . .
C10 C 0.2340(8) 0.1195(11) -0.4244(12) 0.061(8) Uani 1 1 d . . . . .
C11 C 0.4397(8) -0.1216(11) 0.1950(14) 0.097(10) Uani 1 1 d . . . . .
H11A H 0.4238 -0.1337 0.1494 0.116 Uiso 1 1 calc R U . . .
H11B H 0.4551 -0.1572 0.2198 0.116 Uiso 1 1 calc R U . . .
C12 C 0.3824(8) 0.1707(10) 0.0253(12) 0.0660(18) Uani 1 1 d . U . . .
C13 C 0.1446(9) 0.1003(12) -0.3690(14) 0.083(4) Uani 1 1 d . U . . .
C14 C 0.1924(11) 0.1784(12) -0.5237(14) 0.143(15) Uani 1 1 d . . . . .
H14A H 0.1834 0.2073 -0.5007 0.171 Uiso 1 1 calc R U . . .
H14B H 0.2175 0.1951 -0.5252 0.171 Uiso 1 1 calc R U . . .
C15 C 0.4070(9) -0.0142(10) 0.0039(11) 0.073(9) Uani 1 1 d . . . . .
H15 H 0.4260 -0.0370 0.0398 0.087 Uiso 1 1 calc R U . . .
C16 C 0.4456(8) 0.1706(11) -0.0660(12) 0.0659(19) Uani 1 1 d . U . . .
C17 C 0.2540(7) 0.1693(10) -0.3896(12) 0.0659(19) Uani 1 1 d . U . . .
H17 H 0.2493 0.2066 -0.4111 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2637(7) -0.1008(10) -0.1282(11) 0.068(2) Uani 1 1 d . U . . .
H18 H 0.2511 -0.1155 -0.1710 0.081 Uiso 1 1 calc R U . . .
C19 C 0.1968(7) 0.1599(10) -0.2782(12) 0.053(7) Uani 1 1 d . . . . .
C20 C 0.4265(8) 0.0828(10) 0.0760(11) 0.0660(18) Uani 1 1 d . U . . .
H20 H 0.4492 0.0640 0.1114 0.079 Uiso 1 1 calc R U . . .
C21 C 0.2661(8) -0.0439(12) -0.3201(13) 0.059(7) Uani 1 1 d . . . . .
H21 H 0.2743 -0.0809 -0.2979 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2435(6) 0.0647(11) -0.3914(12) 0.043(6) Uani 1 1 d . . . . .
C23 C 0.3966(7) 0.2448(10) -0.1195(11) 0.0659(19) Uani 1 1 d . U . . .
C24 C 0.5096(7) 0.2915(11) 0.0974(11) 0.074(8) Uani 1 1 d . . . . .
H24A H 0.5345 0.2841 0.0910 0.089 Uiso 1 1 calc R U . . .
H24B H 0.5029 0.2547 0.1141 0.089 Uiso 1 1 calc R U . . .
C25 C 0.1043(12) 0.0423(15) -0.4658(17) 0.128(14) Uani 1 1 d . . . . .
H25A H 0.1268 0.0295 -0.4761 0.154 Uiso 1 1 calc R U . . .
H25B H 0.0993 0.0106 -0.4410 0.154 Uiso 1 1 calc R U . . .
Cl82 Cl 0.0508(9) 0.0357(17) 0.2699(12) 0.517(19) Uani 1 1 d D . . . .
C27 C 0.4165(7) 0.2889(10) -0.0684(11) 0.0659(19) Uani 1 1 d . U . . .
C28 C 0.3995(7) 0.3476(10) -0.0756(11) 0.0659(19) Uani 1 1 d . U . . .
H28 H 0.4130 0.3762 -0.0424 0.079 Uiso 1 1 calc R U . . .
C29 C 0.3426(7) 0.3191(9) -0.1835(11) 0.0659(19) Uani 1 1 d . U . . .
H29 H 0.3181 0.3293 -0.2220 0.079 Uiso 1 1 calc R U . . .
C30 C 0.4005(8) 0.0499(10) 0.0144(13) 0.067(8) Uani 1 1 d . . . . .
C31 C 0.3143(8) 0.2229(10) -0.0798(12) 0.0660(18) Uani 1 1 d . U . . .
C32 C 0.5172(9) 0.3465(12) 0.1445(12) 0.092(12) Uani 1 1 d . . . . .
H32A H 0.5435 0.3389 0.1847 0.110 Uiso 1 1 calc R U . . .
H32B H 0.5220 0.3824 0.1243 0.110 Uiso 1 1 calc R U . . .
C33 C 0.3811(8) -0.0484(12) 0.1822(12) 0.078(8) Uani 1 1 d . . . . .
H33A H 0.3996 -0.0163 0.1808 0.094 Uiso 1 1 calc R U . . .
H33B H 0.3643 -0.0326 0.2022 0.094 Uiso 1 1 calc R U . . .
C34 C 0.4577(7) 0.0135(10) -0.1096(11) 0.073(8) Uani 1 1 d . . . . .
H34A H 0.4365 -0.0104 -0.1449 0.109 Uiso 1 1 calc R U . . .
H34B H 0.4655 -0.0066 -0.0686 0.109 Uiso 1 1 calc R U . . .
H34C H 0.4827 0.0181 -0.1157 0.109 Uiso 1 1 calc R U . . .
C35 C 0.2765(8) 0.2509(11) -0.1399(11) 0.0660(18) Uani 1 1 d . U . . .
C36 C 0.3064(8) 0.2132(15) 0.0974(12) 0.111(11) Uani 1 1 d . . . . .
H36A H 0.3272 0.2247 0.1410 0.167 Uiso 1 1 calc R U . . .
H36B H 0.2780 0.2187 0.0923 0.167 Uiso 1 1 calc R U . . .
H36C H 0.3099 0.2382 0.0661 0.167 Uiso 1 1 calc R U . . .
C37 C 0.2825(8) 0.0065(11) -0.2874(14) 0.069(8) Uani 1 1 d . U . . .
C38 C 0.2956(8) 0.0625(11) 0.0209(12) 0.068(2) Uani 1 1 d . U . . .
C39 C 0.1957(9) 0.0557(12) -0.2684(13) 0.066(8) Uani 1 1 d . . . . .
C40 C 0.2243(7) 0.0075(14) -0.4241(12) 0.070(8) Uani 1 1 d . . . . .
H40 H 0.2043 0.0058 -0.4683 0.084 Uiso 1 1 calc R U . . .
C41 C 0.3702(7) 0.2321(10) 0.0291(12) 0.0660(18) Uani 1 1 d . U . . .
H41 H 0.3849 0.2538 0.0680 0.079 Uiso 1 1 calc R U . . .
C42 C 0.3598(8) 0.1404(10) -0.0334(12) 0.0660(18) Uani 1 1 d . U . . .
C43 C 0.2732(7) 0.0633(11) -0.3256(12) 0.054(7) Uani 1 1 d . . . . .
C44 C 0.3213(8) 0.0316(10) 0.0732(12) 0.068(2) Uani 1 1 d . U . . .
H44 H 0.3362 0.0512 0.1133 0.081 Uiso 1 1 calc R U . . .
C45 C 0.1573(8) 0.1697(12) -0.5914(16) 0.143(17) Uani 1 1 d D . . . .
H45 H 0.1681 0.1484 -0.6180 0.172 Uiso 1 1 calc R U . . .
C46 C 0.2814(8) -0.0142(11) -0.0471(12) 0.068(2) Uani 1 1 d . U . . .
C47 C 0.2377(9) -0.0443(11) -0.3852(15) 0.068(8) Uani 1 1 d . . . . .
H47 H 0.2265 -0.0817 -0.4049 0.082 Uiso 1 1 calc R U . . .
C48 C 0.3599(7) 0.2614(10) -0.1756(11) 0.0659(19) Uani 1 1 d . U . . .
C49 C 0.2811(8) 0.1669(10) -0.3232(12) 0.0659(19) Uani 1 1 d . U . . .
C50 C 0.4165(7) 0.1391(10) 0.0792(12) 0.0660(18) Uani 1 1 d . U . . .
H50 H 0.4322 0.1601 0.1184 0.079 Uiso 1 1 calc R U . . .
C51 C 0.2024(7) 0.2648(10) -0.2786(11) 0.0660(18) Uani 1 1 d . U . . .
H51 H 0.2143 0.3021 -0.2597 0.079 Uiso 1 1 calc R U . . .
C52 C 0.3019(7) 0.2249(10) -0.2844(11) 0.0659(19) Uani 1 1 d . U . . .
C53 C 0.3623(7) 0.3631(10) -0.1325(11) 0.0659(19) Uani 1 1 d . U . . .
H53 H 0.3505 0.4018 -0.1372 0.079 Uiso 1 1 calc R U . . .
C54 C 0.3866(8) -0.0425(10) -0.0559(12) 0.059(7) Uani 1 1 d . . . . .
H54 H 0.3917 -0.0827 -0.0631 0.071 Uiso 1 1 calc R U . . .
C55 C 0.0465(10) 0.0006(13) -0.5701(15) 0.127(13) Uani 1 1 d . . . . .
H55A H 0.0675 -0.0146 -0.5818 0.190 Uiso 1 1 calc R U . . .
H55B H 0.0208 0.0115 -0.6092 0.190 Uiso 1 1 calc R U . . .
H55C H 0.0399 -0.0303 -0.5468 0.190 Uiso 1 1 calc R U . . .
C56 C 0.4684(7) 0.2101(10) -0.0114(11) 0.0659(19) Uani 1 1 d . U . . .
H56 H 0.4939 0.1981 0.0245 0.079 Uiso 1 1 calc R U . . .
C57 C 0.3063(8) -0.0573(11) 0.0037(11) 0.068(2) Uani 1 1 d . U . . .
C58 C 0.4504(8) 0.2682(10) -0.0144(12) 0.0659(19) Uani 1 1 d . U . . .
C59 C 0.0649(15) 0.059(2) -0.525(5) 0.38(7) Uani 1 1 d . . . . .
H59 H 0.0708 0.0916 -0.5485 0.456 Uiso 1 1 calc R U . . .
C60 C 0.3261(8) -0.0298(11) 0.0686(12) 0.068(2) Uani 1 1 d . U . . .
C61 C 0.1643(9) 0.1581(12) -0.3416(13) 0.083(4) Uani 1 1 d . U . . .
C62 C 0.5993(8) 0.1510(11) 0.2123(12) 0.077(8) Uiso 1 1 d . . . . .
H62 H 0.6282 0.1430 0.2181 0.093 Uiso 1 1 calc R U . . .
C63 C 0.4069(10) -0.1027(13) 0.2188(14) 0.108(11) Uani 1 1 d . . . . .
H63A H 0.3876 -0.1365 0.2126 0.130 Uiso 1 1 calc R U . . .
H63B H 0.4221 -0.0934 0.2653 0.130 Uiso 1 1 calc R U . . .
C64 C 0.2617(8) -0.0363(11) -0.1136(12) 0.068(2) Uani 1 1 d . U . . .
C65 C 0.1482(8) 0.2122(11) -0.3725(12) 0.083(4) Uani 1 1 d . U . . .
H65 H 0.1243 0.2135 -0.4138 0.100 Uiso 1 1 calc R U . . .
C66 C 0.3082(7) -0.1196(10) -0.0082(11) 0.068(2) Uani 1 1 d . U . . .
H66 H 0.3238 -0.1464 0.0261 0.081 Uiso 1 1 calc R U . . .
C67 C -0.0442(9) 0.2843(14) 0.0616(15) 0.161(15) Uiso 1 1 d D . . . .
H67 H -0.0324 0.3072 0.0373 0.194 Uiso 1 1 calc R U . . .
C68 C 0.2853(8) 0.1311(12) 0.0282(14) 0.065(8) Uani 1 1 d . . . . .
C69 C 0.3695(8) 0.0791(11) -0.0396(13) 0.0660(18) Uani 1 1 d . U . . .
C70 C 0.3572(8) -0.0040(11) -0.1054(11) 0.0660(18) Uani 1 1 d D U . . .
C71 C 0.2863(7) -0.1402(10) -0.0723(11) 0.068(2) Uani 1 1 d . U . . .
H71 H 0.2862 -0.1818 -0.0798 0.081 Uiso 1 1 calc R U . . .
C72 C 0.1682(8) 0.2634(11) -0.3412(11) 0.083(4) Uani 1 1 d . U . . .
H72 H 0.1584 0.3002 -0.3631 0.100 Uiso 1 1 calc R U . . .
C73 C 0.4664(12) 0.1124(11) -0.0611(15) 0.077(10) Uani 1 1 d . . . . .
C74 C 0.4846(12) 0.3607(12) 0.1617(13) 0.121(14) Uani 1 1 d . . . . .
H74A H 0.4584 0.3701 0.1219 0.145 Uiso 1 1 calc R U . . .
H74B H 0.4931 0.3970 0.1888 0.145 Uiso 1 1 calc R U . . .
C76 C 0.3345(6) -0.0317(9) -0.1717(9) 0.051(6) Uani 1 1 d D U . . .
C77 C 0.1404(10) 0.2348(10) -0.6205(13) 0.153(16) Uani 1 1 d D . . . .
H77A H 0.1632 0.2574 -0.6224 0.229 Uiso 1 1 calc R U . . .
H77B H 0.1311 0.2559 -0.5931 0.229 Uiso 1 1 calc R U . . .
H77C H 0.1168 0.2310 -0.6640 0.229 Uiso 1 1 calc R U . . .
C78 C 0.1189(10) 0.1350(13) -0.593(2) 0.22(2) Uani 1 1 d D . . . .
H78A H 0.0982 0.1271 -0.6378 0.329 Uiso 1 1 calc R U . . .
H78B H 0.1059 0.1591 -0.5725 0.329 Uiso 1 1 calc R U . . .
H78C H 0.1287 0.0971 -0.5700 0.329 Uiso 1 1 calc R U . . .
C80 C 0.2116(8) -0.0064(14) -0.2304(14) 0.072(9) Uani 1 1 d . . . . .
C600 C 0.033(2) 0.069(2) -0.522(2) 0.30(4) Uani 1 1 d . . . . .
H60A H 0.0350 0.1078 -0.5014 0.450 Uiso 1 1 calc R U . . .
H60B H 0.0278 0.0378 -0.4976 0.450 Uiso 1 1 calc R U . . .
H60C H 0.0090 0.0703 -0.5660 0.450 Uiso 1 1 calc R U . . .
C555 C 0.0886(18) 0.0592(17) 0.2442(19) 0.8(2) Uiso 1 1 d D . . . .
H555 H 0.1189 0.0612 0.2774 0.963 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Cl8 C62 1.71(2) . ?
Cl4 C3 1.77(3) . ?
S2 C74 1.81(3) . ?
S2 S2 2.044(14) 2_655 ?
Cl5 C3 1.78(3) . ?
Cl7 C62 1.81(2) . ?
S1 C11 1.82(3) . ?
S1 S1 2.006(16) 2_655 ?
Cl9 C62 1.71(2) . ?
Cl6 C3 1.72(2) . ?
O1 C68 1.28(3) . ?
O1 C36 1.50(3) . ?
O2 C35 1.23(2) . ?
O3 C73 1.37(3) . ?
O3 C34 1.43(2) . ?
O4 C58 1.42(2) . ?
O4 C24 1.47(2) . ?
N2 C52 1.40(2) . ?
N2 C48 1.42(2) . ?
N1 C23 1.31(2) . ?
N1 C16 1.31(2) . ?
O7 C80 1.13(3) . ?
O8 C68 1.21(2) . ?
O9 C76 1.27(2) . ?
Cl81 C555 1.78(2) . ?
N9 C64 1.39(3) . ?
N9 C80 1.40(3) . ?
O12 C60 1.38(3) . ?
O12 C33 1.54(2) . ?
Cl18 C67 1.745(18) . ?
O102 C52 1.23(2) . ?
O101 C10 1.34(2) . ?
O101 C14 1.49(2) . ?
N7 C35 1.32(2) . ?
N7 C7 1.34(2) . ?
O103 C73 1.18(3) . ?
N10 C38 1.30(2) . ?
N10 C46 1.33(3) . ?
Cl80 C555 1.77(2) . ?
O100 C13 1.33(3) . ?
O100 C25 1.47(3) . ?
N3 C49 1.35(2) . ?
N3 C43 1.40(2) . ?
N5 C70 1.28(2) . ?
N5 C69 1.34(2) . ?
N6 C31 1.34(2) . ?
N6 C42 1.33(2) . ?
Cl10 C67 1.783(18) . ?
Cl19 C67 1.741(18) . ?
N4 C76 1.417(16) . ?
N4 C37 1.42(3) . ?
N8 C39 1.36(3) . ?
N8 C19 1.41(3) . ?
C7 C19 1.39(3) . ?
C7 C51 1.43(3) . ?
C8 C41 1.31(3) . ?
C8 C31 1.43(3) . ?
C9 C13 1.37(3) . ?
C9 C39 1.43(3) . ?
C10 C17 1.34(3) . ?
C10 C22 1.38(3) . ?
C11 C63 1.55(3) . ?
C12 C42 1.38(3) . ?
C12 C41 1.43(3) . ?
C12 C50 1.44(3) . ?
C13 C61 1.44(3) . ?
C14 C45 1.48(3) . ?
C15 C54 1.37(3) . ?
C15 C30 1.47(3) . ?
C16 C56 1.42(3) . ?
C16 C73 1.45(3) . ?
C17 C49 1.37(3) . ?
C18 C71 1.44(3) . ?
C18 C64 1.47(3) . ?
C19 C61 1.37(3) . ?
C20 C50 1.30(3) . ?
C20 C30 1.47(3) . ?
C21 C37 1.31(3) . ?
C21 C47 1.36(3) . ?
C22 C43 1.38(3) . ?
C22 C40 1.46(3) . ?
C23 C48 1.38(3) . ?
C23 C27 1.43(3) . ?
C24 C32 1.56(3) . ?
C25 C59 1.46(8) . ?
Cl82 C555 1.77(2) . ?
C27 C58 1.34(3) . ?
C27 C28 1.40(3) . ?
C28 C53 1.39(3) . ?
C29 C48 1.38(3) . ?
C29 C53 1.42(3) . ?
C30 C69 1.37(3) . ?
C31 C35 1.53(3) . ?
C32 C74 1.41(4) . ?
C33 C63 1.50(3) . ?
C37 C43 1.47(3) . ?
C38 C44 1.31(3) . ?
C38 C68 1.58(3) . ?
C39 C80 1.58(3) . ?
C40 C47 1.39(3) . ?
C42 C69 1.41(3) . ?
C44 C60 1.37(3) . ?
C45 C78 1.535(18) . ?
C45 C77 1.574(18) . ?
C46 C57 1.44(3) . ?
C46 C64 1.44(3) . ?
C49 C52 1.53(3) . ?
C51 C72 1.38(3) . ?
C54 C70 1.41(3) . ?
C55 C59 1.59(6) . ?
C56 C58 1.41(3) . ?
C57 C66 1.40(3) . ?
C57 C60 1.45(3) . ?
C59 C600 1.19(8) . ?
C61 C65 1.36(3) . ?
C65 C72 1.34(3) . ?
C66 C71 1.38(3) . ?
C70 C76 1.483(17) . ?
 
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
C74 S2 S2 102.6(11) . 2_655 ?
C11 S1 S1 103.6(10) . 2_655 ?
C68 O1 C36 111(2) . . ?
C73 O3 C34 117.0(18) . . ?
C58 O4 C24 118.8(18) . . ?
C52 N2 C48 126.5(19) . . ?
C23 N1 C16 120(2) . . ?
C64 N9 C80 130(2) . . ?
C60 O12 C33 114.3(17) . . ?
C10 O101 C14 118.4(19) . . ?
C35 N7 C7 133(2) . . ?
C38 N10 C46 113(2) . . ?
C13 O100 C25 116(2) . . ?
C49 N3 C43 112.8(19) . . ?
C70 N5 C69 121(2) . . ?
C31 N6 C42 121(2) . . ?
Cl6 C3 Cl4 106.3(14) . . ?
Cl6 C3 Cl5 110.5(15) . . ?
Cl4 C3 Cl5 104.1(14) . . ?
C76 N4 C37 130.2(18) . . ?
C39 N8 C19 112(2) . . ?
N7 C7 C19 126(2) . . ?
N7 C7 C51 124(2) . . ?
C19 C7 C51 110(2) . . ?
C41 C8 C31 119(2) . . ?
C13 C9 C39 116(3) . . ?
O101 C10 C17 125(2) . . ?
O101 C10 C22 118(2) . . ?
C17 C10 C22 117(2) . . ?
C63 C11 S1 116.5(18) . . ?
C42 C12 C41 118(2) . . ?
C42 C12 C50 119(2) . . ?
C41 C12 C50 124(2) . . ?
O100 C13 C9 124(2) . . ?
O100 C13 C61 116(2) . . ?
C9 C13 C61 119(3) . . ?
C45 C14 O101 110(2) . . ?
C54 C15 C30 124(2) . . ?
N1 C16 C56 121(2) . . ?
N1 C16 C73 125(2) . . ?
C56 C16 C73 114(2) . . ?
C10 C17 C49 122(2) . . ?
C71 C18 C64 116(2) . . ?
C7 C19 C61 128(2) . . ?
C7 C19 N8 107(2) . . ?
C61 C19 N8 125(2) . . ?
C50 C20 C30 117(2) . . ?
C37 C21 C47 123(2) . . ?
C10 C22 C43 119(2) . . ?
C10 C22 C40 122(2) . . ?
C43 C22 C40 118(2) . . ?
N1 C23 C48 117(2) . . ?
N1 C23 C27 125(2) . . ?
C48 C23 C27 118(2) . . ?
O4 C24 C32 102.7(18) . . ?
C59 C25 O100 99(3) . . ?
C58 C27 C28 125(2) . . ?
C58 C27 C23 114(2) . . ?
C28 C27 C23 121(2) . . ?
C53 C28 C27 120(2) . . ?
C48 C29 C53 120(2) . . ?
C69 C30 C15 115(2) . . ?
C69 C30 C20 121(2) . . ?
C15 C30 C20 124(2) . . ?
N6 C31 C8 120(2) . . ?
N6 C31 C35 119(2) . . ?
C8 C31 C35 121(2) . . ?
C74 C32 C24 118(3) . . ?
C63 C33 O12 104(2) . . ?
O2 C35 N7 127(2) . . ?
O2 C35 C31 122(2) . . ?
N7 C35 C31 111(2) . . ?
C21 C37 N4 128(2) . . ?
C21 C37 C43 117(3) . . ?
N4 C37 C43 114(2) . . ?
N10 C38 C44 129(3) . . ?
N10 C38 C68 111(2) . . ?
C44 C38 C68 119(2) . . ?
N8 C39 C9 127(2) . . ?
N8 C39 C80 119(2) . . ?
C9 C39 C80 113(2) . . ?
C47 C40 C22 116(2) . . ?
C8 C41 C12 121(2) . . ?
N6 C42 C12 121(2) . . ?
N6 C42 C69 118(2) . . ?
C12 C42 C69 120(2) . . ?
C22 C43 N3 124(2) . . ?
C22 C43 C37 121(2) . . ?
N3 C43 C37 114(2) . . ?
C38 C44 C60 120(2) . . ?
C14 C45 C78 112(3) . . ?
C14 C45 C77 107(2) . . ?
C78 C45 C77 106.8(16) . . ?
N10 C46 C57 127(2) . . ?
N10 C46 C64 116(2) . . ?
C57 C46 C64 117(2) . . ?
C21 C47 C40 124(2) . . ?
C29 C48 C23 122(2) . . ?
C29 C48 N2 119(2) . . ?
C23 C48 N2 118(2) . . ?
N3 C49 C17 124(2) . . ?
N3 C49 C52 115(2) . . ?
C17 C49 C52 121(2) . . ?
C20 C50 C12 123(2) . . ?
C72 C51 C7 121(2) . . ?
O102 C52 N2 127(2) . . ?
O102 C52 C49 117(2) . . ?
N2 C52 C49 115.5(19) . . ?
C28 C53 C29 119(2) . . ?
C15 C54 C70 113(2) . . ?
C58 C56 C16 117(2) . . ?
C66 C57 C46 123(2) . . ?
C66 C57 C60 124(2) . . ?
C46 C57 C60 112(2) . . ?
C27 C58 C56 122(2) . . ?
C27 C58 O4 116(2) . . ?
C56 C58 O4 120(2) . . ?
C600 C59 C25 121(9) . . ?
C600 C59 C55 94(4) . . ?
C25 C59 C55 109(4) . . ?
C44 C60 O12 133(2) . . ?
C44 C60 C57 118(2) . . ?
O12 C60 C57 108(2) . . ?
C65 C61 C19 118(2) . . ?
C65 C61 C13 123(3) . . ?
C19 C61 C13 119(3) . . ?
Cl9 C62 Cl8 111.7(14) . . ?
Cl9 C62 Cl7 105.8(14) . . ?
Cl8 C62 Cl7 109.7(14) . . ?
C33 C63 C11 112(3) . . ?
N9 C64 C46 119(2) . . ?
N9 C64 C18 119(2) . . ?
C46 C64 C18 121(2) . . ?
C72 C65 C61 118(3) . . ?
C71 C66 C57 118(2) . . ?
Cl19 C67 Cl18 113.2(19) . . ?
Cl19 C67 Cl10 129(2) . . ?
Cl18 C67 Cl10 107.8(14) . . ?
O8 C68 O1 133(3) . . ?
O8 C68 C38 120(2) . . ?
O1 C68 C38 107(2) . . ?
N5 C69 C30 122(2) . . ?
N5 C69 C42 120(2) . . ?
C30 C69 C42 119(2) . . ?
N5 C70 C54 126(2) . . ?
N5 C70 C76 119(2) . . ?
C54 C70 C76 115(2) . . ?
C66 C71 C18 124(2) . . ?
C65 C72 C51 124(3) . . ?
O103 C73 O3 119(2) . . ?
O103 C73 C16 128(3) . . ?
O3 C73 C16 112(3) . . ?
C32 C74 S2 115(2) . . ?
O9 C76 N4 120.2(17) . . ?
O9 C76 C70 128(2) . . ?
N4 C76 C70 112(2) . . ?
O7 C80 N9 124(3) . . ?
O7 C80 C39 126(3) . . ?
N9 C80 C39 110(2) . . ?
Cl80 C555 Cl82 101(3) . . ?
Cl80 C555 Cl81 95(2) . . ?
Cl82 C555 Cl81 104(2) . . ?
 
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
C35 N7 C7 C19 -171(2) . . . . ?
C35 N7 C7 C51 11(4) . . . . ?
C14 O101 C10 C17 3(4) . . . . ?
C14 O101 C10 C22 178(2) . . . . ?
S1 S1 C11 C63 76(2) 2_655 . . . ?
C25 O100 C13 C9 -10(4) . . . . ?
C25 O100 C13 C61 160(3) . . . . ?
C39 C9 C13 O100 177(2) . . . . ?
C39 C9 C13 C61 7(4) . . . . ?
C10 O101 C14 C45 -177(2) . . . . ?
C23 N1 C16 C56 1(4) . . . . ?
C23 N1 C16 C73 -174(2) . . . . ?
O101 C10 C17 C49 173(2) . . . . ?
C22 C10 C17 C49 -3(4) . . . . ?
N7 C7 C19 C61 -172(2) . . . . ?
C51 C7 C19 C61 6(4) . . . . ?
N7 C7 C19 N8 2(3) . . . . ?
C51 C7 C19 N8 179.9(19) . . . . ?
C39 N8 C19 C7 179(2) . . . . ?
C39 N8 C19 C61 -7(3) . . . . ?
O101 C10 C22 C43 -178(2) . . . . ?
C17 C10 C22 C43 -1(4) . . . . ?
O101 C10 C22 C40 5(4) . . . . ?
C17 C10 C22 C40 -179(2) . . . . ?
C16 N1 C23 C48 179(2) . . . . ?
C16 N1 C23 C27 0(4) . . . . ?
C58 O4 C24 C32 -167(2) . . . . ?
C13 O100 C25 C59 168(4) . . . . ?
N1 C23 C27 C58 -4(4) . . . . ?
C48 C23 C27 C58 176(2) . . . . ?
N1 C23 C27 C28 179(2) . . . . ?
C48 C23 C27 C28 -1(4) . . . . ?
C58 C27 C28 C53 -176(2) . . . . ?
C23 C27 C28 C53 1(4) . . . . ?
C54 C15 C30 C69 5(4) . . . . ?
C54 C15 C30 C20 -171(2) . . . . ?
C50 C20 C30 C69 6(4) . . . . ?
C50 C20 C30 C15 -178(2) . . . . ?
C42 N6 C31 C8 0(4) . . . . ?
C42 N6 C31 C35 177(2) . . . . ?
C41 C8 C31 N6 -5(4) . . . . ?
C41 C8 C31 C35 179(2) . . . . ?
O4 C24 C32 C74 65(3) . . . . ?
C60 O12 C33 C63 -177(2) . . . . ?
C7 N7 C35 O2 4(5) . . . . ?
C7 N7 C35 C31 -179(2) . . . . ?
N6 C31 C35 O2 -168(2) . . . . ?
C8 C31 C35 O2 8(4) . . . . ?
N6 C31 C35 N7 14(3) . . . . ?
C8 C31 C35 N7 -169(2) . . . . ?
C47 C21 C37 N4 -177(2) . . . . ?
C47 C21 C37 C43 -7(4) . . . . ?
C76 N4 C37 C21 -2(4) . . . . ?
C76 N4 C37 C43 -172(2) . . . . ?
C46 N10 C38 C44 0(4) . . . . ?
C46 N10 C38 C68 -178(2) . . . . ?
C19 N8 C39 C9 8(4) . . . . ?
C19 N8 C39 C80 -177(2) . . . . ?
C13 C9 C39 N8 -8(4) . . . . ?
C13 C9 C39 C80 176(2) . . . . ?
C10 C22 C40 C47 178(2) . . . . ?
C43 C22 C40 C47 0(3) . . . . ?
C31 C8 C41 C12 4(4) . . . . ?
C42 C12 C41 C8 0(4) . . . . ?
C50 C12 C41 C8 -179(2) . . . . ?
C31 N6 C42 C12 5(4) . . . . ?
C31 N6 C42 C69 178(2) . . . . ?
C41 C12 C42 N6 -5(4) . . . . ?
C50 C12 C42 N6 175(2) . . . . ?
C41 C12 C42 C69 -178(2) . . . . ?
C50 C12 C42 C69 2(4) . . . . ?
C10 C22 C43 N3 1(3) . . . . ?
C40 C22 C43 N3 179(2) . . . . ?
C10 C22 C43 C37 177(2) . . . . ?
C40 C22 C43 C37 -6(3) . . . . ?
C49 N3 C43 C22 3(3) . . . . ?
C49 N3 C43 C37 -173(2) . . . . ?
C21 C37 C43 C22 9(4) . . . . ?
N4 C37 C43 C22 179.9(19) . . . . ?
C21 C37 C43 N3 -175(2) . . . . ?
N4 C37 C43 N3 -4(3) . . . . ?
N10 C38 C44 C60 -6(4) . . . . ?
C68 C38 C44 C60 172(2) . . . . ?
O101 C14 C45 C78 51(4) . . . . ?
O101 C14 C45 C77 168(2) . . . . ?
C38 N10 C46 C57 4(4) . . . . ?
C38 N10 C46 C64 -176(2) . . . . ?
C37 C21 C47 C40 2(4) . . . . ?
C22 C40 C47 C21 1(4) . . . . ?
C53 C29 C48 C23 -1(4) . . . . ?
C53 C29 C48 N2 173(2) . . . . ?
N1 C23 C48 C29 -179(2) . . . . ?
C27 C23 C48 C29 1(4) . . . . ?
N1 C23 C48 N2 7(3) . . . . ?
C27 C23 C48 N2 -173(2) . . . . ?
C52 N2 C48 C29 11(4) . . . . ?
C52 N2 C48 C23 -175(2) . . . . ?
C43 N3 C49 C17 -8(3) . . . . ?
C43 N3 C49 C52 177.7(19) . . . . ?
C10 C17 C49 N3 8(4) . . . . ?
C10 C17 C49 C52 -177(2) . . . . ?
C30 C20 C50 C12 -2(4) . . . . ?
C42 C12 C50 C20 -2(4) . . . . ?
C41 C12 C50 C20 178(2) . . . . ?
N7 C7 C51 C72 176(2) . . . . ?
C19 C7 C51 C72 -2(3) . . . . ?
C48 N2 C52 O102 10(4) . . . . ?
C48 N2 C52 C49 -174(2) . . . . ?
N3 C49 C52 O102 -171(2) . . . . ?
C17 C49 C52 O102 14(4) . . . . ?
N3 C49 C52 N2 13(3) . . . . ?
C17 C49 C52 N2 -162(2) . . . . ?
C27 C28 C53 C29 -1(3) . . . . ?
C48 C29 C53 C28 1(4) . . . . ?
C30 C15 C54 C70 -3(4) . . . . ?
N1 C16 C56 C58 3(3) . . . . ?
C73 C16 C56 C58 178(2) . . . . ?
N10 C46 C57 C66 174(2) . . . . ?
C64 C46 C57 C66 -7(4) . . . . ?
N10 C46 C57 C60 -2(4) . . . . ?
C64 C46 C57 C60 178(2) . . . . ?
C28 C27 C58 C56 -175(2) . . . . ?
C23 C27 C58 C56 8(4) . . . . ?
C28 C27 C58 O4 -6(4) . . . . ?
C23 C27 C58 O4 177(2) . . . . ?
C16 C56 C58 C27 -8(4) . . . . ?
C16 C56 C58 O4 -176(2) . . . . ?
C24 O4 C58 C27 179(2) . . . . ?
C24 O4 C58 C56 -12(3) . . . . ?
O100 C25 C59 C600 -70(6) . . . . ?
O100 C25 C59 C55 -178(3) . . . . ?
C38 C44 C60 O12 176(2) . . . . ?
C38 C44 C60 C57 7(4) . . . . ?
C33 O12 C60 C44 0(4) . . . . ?
C33 O12 C60 C57 169.9(18) . . . . ?
C66 C57 C60 C44 -179(2) . . . . ?
C46 C57 C60 C44 -4(3) . . . . ?
C66 C57 C60 O12 9(3) . . . . ?
C46 C57 C60 O12 -175.4(19) . . . . ?
C7 C19 C61 C65 -8(4) . . . . ?
N8 C19 C61 C65 178(2) . . . . ?
C7 C19 C61 C13 -180(3) . . . . ?
N8 C19 C61 C13 7(4) . . . . ?
O100 C13 C61 C65 11(4) . . . . ?
C9 C13 C61 C65 -178(3) . . . . ?
O100 C13 C61 C19 -178(2) . . . . ?
C9 C13 C61 C19 -7(4) . . . . ?
O12 C33 C63 C11 71(3) . . . . ?
S1 C11 C63 C33 59(3) . . . . ?
C80 N9 C64 C46 -162(2) . . . . ?
C80 N9 C64 C18 20(4) . . . . ?
N10 C46 C64 N9 7(3) . . . . ?
C57 C46 C64 N9 -173(2) . . . . ?
N10 C46 C64 C18 -175(2) . . . . ?
C57 C46 C64 C18 5(4) . . . . ?
C71 C18 C64 N9 178.4(19) . . . . ?
C71 C18 C64 C46 0(4) . . . . ?
C19 C61 C65 C72 7(4) . . . . ?
C13 C61 C65 C72 178(3) . . . . ?
C46 C57 C66 C71 2(4) . . . . ?
C60 C57 C66 C71 177(2) . . . . ?
C36 O1 C68 O8 -7(4) . . . . ?
C36 O1 C68 C38 179(2) . . . . ?
N10 C38 C68 O8 16(4) . . . . ?
C44 C38 C68 O8 -162(3) . . . . ?
N10 C38 C68 O1 -169(2) . . . . ?
C44 C38 C68 O1 14(3) . . . . ?
C70 N5 C69 C30 3(4) . . . . ?
C70 N5 C69 C42 -179(2) . . . . ?
C15 C30 C69 N5 -5(4) . . . . ?
C20 C30 C69 N5 171(2) . . . . ?
C15 C30 C69 C42 178(2) . . . . ?
C20 C30 C69 C42 -6(4) . . . . ?
N6 C42 C69 N5 11(4) . . . . ?
C12 C42 C69 N5 -175(2) . . . . ?
N6 C42 C69 C30 -171(2) . . . . ?
C12 C42 C69 C30 2(4) . . . . ?
C69 N5 C70 C54 -1(4) . . . . ?
C69 N5 C70 C76 -179(2) . . . . ?
C15 C54 C70 N5 1(4) . . . . ?
C15 C54 C70 C76 179(2) . . . . ?
C57 C66 C71 C18 4(4) . . . . ?
C64 C18 C71 C66 -5(4) . . . . ?
C61 C65 C72 C51 -4(4) . . . . ?
C7 C51 C72 C65 1(4) . . . . ?
C34 O3 C73 O103 -9(4) . . . . ?
C34 O3 C73 C16 179(2) . . . . ?
N1 C16 C73 O103 174(3) . . . . ?
C56 C16 C73 O103 -1(4) . . . . ?
N1 C16 C73 O3 -15(4) . . . . ?
C56 C16 C73 O3 170(2) . . . . ?
C24 C32 C74 S2 62(3) . . . . ?
S2 S2 C74 C32 70(2) 2_655 . . . ?
C37 N4 C76 O9 19(4) . . . . ?
C37 N4 C76 C70 -167(2) . . . . ?
N5 C70 C76 O9 -174(2) . . . . ?
C54 C70 C76 O9 8(4) . . . . ?
N5 C70 C76 N4 12(3) . . . . ?
C54 C70 C76 N4 -165.8(19) . . . . ?
C64 N9 C80 O7 2(5) . . . . ?
C64 N9 C80 C39 176(2) . . . . ?
N8 C39 C80 O7 -176(3) . . . . ?
C9 C39 C80 O7 0(4) . . . . ?
N8 C39 C80 N9 10(3) . . . . ?
C9 C39 C80 N9 -174(2) . . . . ?
 
_refine_diff_density_max    0.696
_refine_diff_density_min   -0.667
_refine_diff_density_rms    0.136

_shelxl_version_number 2013-4



