 
data_17mshelxd
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C87 H101 Cl6 N12 O20 S' 
_chemical_formula_weight          1879.55

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'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_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                    15.248(3)
_cell_length_b                    16.890(3)
_cell_length_c                    19.555(4)
_cell_angle_alpha                 85.29(3)
_cell_angle_beta                  67.30(3)
_cell_angle_gamma                 83.12(3)
_cell_volume                      4609.2(19)
_cell_formula_units_Z             2
_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     1.354          
_exptl_crystal_F_000              1970
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_absorpt_coefficient_mu     2.536
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_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             38726
_diffrn_reflns_av_unetI/netI      0.0782
_diffrn_reflns_av_R_equivalents   0.0880
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.530
_diffrn_reflns_theta_max          59.266
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.962
_diffrn_measured_fraction_theta_full  0.770
_diffrn_reflns_Laue_measured_fraction_max    0.962
_diffrn_reflns_Laue_measured_fraction_full   0.770
_diffrn_reflns_point_group_measured_fraction_max   0.962
_diffrn_reflns_point_group_measured_fraction_full  0.770
_reflns_number_total              12862
_reflns_number_gt                 7913
_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        0.0003(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          12862
_refine_ls_number_parameters      1136
_refine_ls_number_restraints      15
_refine_ls_R_factor_all           0.1689
_refine_ls_R_factor_gt            0.1364
_refine_ls_wR_factor_ref          0.3777
_refine_ls_wR_factor_gt           0.3537
_refine_ls_goodness_of_fit_ref    1.337
_refine_ls_restrained_S_all       1.343
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S1 S 0.65314(15) 0.87189(13) 0.47668(12) 0.0816(7) Uani 1 1 d . . . . .
Cl1 Cl 0.3835(15) 0.4683(8) 0.1838(9) 0.466(13) Uani 1 1 d D . . . .
O1 O 0.8212(4) 0.4740(4) 0.0049(4) 0.102(2) Uani 1 1 d . . . . .
N1 N 0.8567(5) 0.3218(4) 0.0429(3) 0.0750(17) Uani 1 1 d . . . . .
H1 H 0.8181 0.3631 0.0419 0.090 Uiso 1 1 calc R U . . .
C1 C 0.9436(6) 0.5629(5) -0.0145(4) 0.074(2) Uani 1 1 d . . . . .
H1A H 0.9040 0.6055 -0.0230 0.089 Uiso 1 1 calc R U . . .
N2 N 0.7000(5) 0.0318(4) 0.0584(3) 0.0722(16) Uani 1 1 d . . . . .
H2 H 0.7217 0.0057 0.0183 0.087 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5433(10) 0.5637(11) 0.1415(11) 0.433(9) Uani 1 1 d D . . . .
O2 O 1.0034(5) 0.2860(4) 0.0438(4) 0.104(2) Uani 1 1 d . . . . .
C2 C 0.9116(5) 0.4874(5) 0.0016(4) 0.075(2) Uani 1 1 d . . . . .
O3 O 0.6901(6) -0.0982(4) -0.0030(4) 0.105(2) Uani 1 1 d . . . . .
Cl3 Cl 0.5415(16) 0.4293(12) 0.0428(15) 0.72(3) Uani 1 1 d D . . . .
N3 N 0.6195(6) -0.1154(5) 0.0519(5) 0.092(2) Uani 1 1 d . . . . .
C3 C 0.7651(8) 0.5368(7) -0.0171(9) 0.129(4) Uani 1 1 d . . . . .
H3A H 0.7064 0.5179 -0.0132 0.194 Uiso 1 1 calc R U . . .
H3B H 0.7998 0.5538 -0.0675 0.194 Uiso 1 1 calc R U . . .
H3C H 0.7515 0.5808 0.0146 0.194 Uiso 1 1 calc R U . . .
O4 O 0.5744(7) -0.1720(6) 0.0535(5) 0.152(4) Uani 1 1 d . . . . .
N4 N 0.4160(4) -0.0929(4) 0.3096(4) 0.0669(16) Uani 1 1 d . . . . .
C4 C 0.9676(6) 0.4239(5) 0.0179(4) 0.070(2) Uani 1 1 d . . . . .
O5 O 0.3888(4) -0.1571(3) 0.3041(4) 0.0925(18) Uani 1 1 d . . . . .
N5 N 0.4955(4) 0.0602(3) 0.3117(3) 0.0586(14) Uani 1 1 d . . . . .
H5 H 0.4475 0.0488 0.3510 0.070 Uiso 1 1 calc R U . . .
C5 C 0.9444(7) 0.3375(5) 0.0361(4) 0.075(2) Uani 1 1 d . . . . .
C6 C 0.8184(5) 0.2467(5) 0.0516(4) 0.0676(19) Uani 1 1 d . . . . .
O6 O 0.3823(4) -0.0572(3) 0.3672(4) 0.0793(15) Uani 1 1 d . . . . .
N6 N 0.7303(5) 0.3059(3) 0.2627(3) 0.0690(16) Uani 1 1 d . . . . .
H6 H 0.7776 0.2916 0.2759 0.083 Uiso 1 1 calc R U . . .
O7 O 0.6677(4) 0.4096(3) 0.2103(4) 0.0896(17) Uani 1 1 d . . . . .
N7 N 1.0476(5) 0.6417(3) 0.1571(3) 0.0727(17) Uani 1 1 d . . . . .
H7 H 0.9996 0.6584 0.1452 0.087 Uiso 1 1 calc R U . . .
C7 C 0.8649(6) 0.1752(5) 0.0646(4) 0.077(2) Uani 1 1 d . . . . .
H7A H 0.9218 0.1746 0.0718 0.092 Uiso 1 1 calc R U . . .
N8 N 1.2770(4) 0.8847(3) 0.1424(3) 0.0593(14) Uani 1 1 d . . . . .
H8 H 1.3256 0.8968 0.1038 0.071 Uiso 1 1 calc R U . . .
O8 O 0.9163(5) 0.3114(3) 0.2428(3) 0.0891(17) Uani 1 1 d . . . . .
C8 C 0.8254(6) 0.1031(5) 0.0669(4) 0.073(2) Uani 1 1 d . . . . .
O9 O 0.8666(4) 0.6338(3) 0.1690(3) 0.0783(15) Uani 1 1 d . . . . .
N9 N 1.3621(4) 1.0330(3) 0.1460(4) 0.0594(14) Uani 1 1 d . . . . .
C9 C 0.8767(7) 0.0247(5) 0.0810(6) 0.096(3) Uani 1 1 d . . . . .
H9A H 0.9343 0.0348 0.0864 0.145 Uiso 1 1 calc R U . . .
H9B H 0.8923 -0.0091 0.0399 0.145 Uiso 1 1 calc R U . . .
H9C H 0.8361 -0.0012 0.1256 0.145 Uiso 1 1 calc R U . . .
C10 C 0.7305(5) 0.2483(5) 0.0461(4) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.6986 0.2972 0.0402 0.083 Uiso 1 1 calc R U . . .
O10 O 1.1174(6) 0.5320(4) 0.1932(5) 0.120(2) Uani 1 1 d . . . . .
N10 N 1.1514(4) 1.0566(3) 0.4022(3) 0.0530(13) Uani 1 1 d . . . . .
C11 C 0.6884(5) 0.1788(5) 0.0492(4) 0.072(2) Uani 1 1 d . . . . .
O11 O 1.4007(4) 0.9946(3) 0.0888(3) 0.0814(15) Uani 1 1 d . . . . .
N11 N 1.0783(3) 0.9019(2) 0.3960(3) 0.0440(11) Uani 1 1 d . . . . .
H11 H 1.0588 0.9228 0.4386 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7395(5) 0.1055(4) 0.0582(4) 0.0637(18) Uani 1 1 d . . . . .
O12 O 1.3844(4) 1.0985(3) 0.1510(3) 0.0770(14) Uani 1 1 d . . . . .
N12 N 0.9248(3) 0.6231(2) 0.3699(3) 0.0418(11) Uani 1 1 d . . . . .
H12 H 0.9622 0.5802 0.3680 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5485(5) 0.1272(4) 0.3083(3) 0.0597(17) Uani 1 1 d . . . . .
O13 O 1.1888(4) 1.1186(3) 0.3995(3) 0.0808(16) Uani 1 1 d . . . . .
C14 C 0.5903(5) -0.0707(4) 0.1179(4) 0.0680(19) Uani 1 1 d . . . . .
O14 O 1.0856(3) 1.0345(2) 0.4580(3) 0.0578(11) Uani 1 1 d . . . . .
C15 C 0.5198(5) -0.0979(4) 0.1820(4) 0.0628(18) Uani 1 1 d . . . . .
H15 H 0.4939 -0.1447 0.1810 0.075 Uiso 1 1 calc R U . . .
O15 O 0.7826(3) 0.6698(2) 0.3616(3) 0.0679(14) Uani 1 1 d . . . . .
C16 C 0.4871(4) -0.0582(4) 0.2463(4) 0.0536(16) Uani 1 1 d . . . . .
O16 O 0.5824(3) 0.4479(2) 0.4047(3) 0.0740(15) Uani 1 1 d . . . . .
C17 C 0.5246(4) 0.0162(3) 0.2506(4) 0.0480(14) Uani 1 1 d . . . . .
O17 O 0.9491(3) 0.46374(19) 0.3943(2) 0.0469(10) Uani 1 1 d . . . . .
Cl5 Cl 0.2145(4) 0.2630(3) 0.0531(3) 0.1805(17) Uani 1 1 d . . . . .
O18 O 0.5882(3) 0.3076(2) 0.4842(3) 0.0712(14) Uani 1 1 d . . . . .
C18 C 0.5952(4) 0.0412(3) 0.1849(3) 0.0489(14) Uani 1 1 d . . . . .
H18 H 0.6211 0.0883 0.1852 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6298(5) 0.0016(4) 0.1191(4) 0.0548(16) Uani 1 1 d . . . . .
O19 O 0.7371(3) 0.2462(2) 0.4445(2) 0.0452(9) Uani 1 1 d . . . . .
C20 C 0.5183(5) 0.2027(4) 0.2852(4) 0.0621(18) Uani 1 1 d . . . . .
O20 O 0.6177(7) 0.9358(4) 0.5300(4) 0.145(4) Uani 1 1 d . . . . .
C21 C 0.4262(6) 0.2171(5) 0.2709(5) 0.086(2) Uani 1 1 d . . . . .
H21A H 0.3944 0.1692 0.2831 0.129 Uiso 1 1 calc R U . . .
H21B H 0.4409 0.2320 0.2195 0.129 Uiso 1 1 calc R U . . .
H21C H 0.3854 0.2593 0.3010 0.129 Uiso 1 1 calc R U . . .
C23 C 0.6617(8) 0.0315(5) 0.3469(6) 0.101(3) Uani 1 1 d . . . . .
H23A H 0.7213 0.0326 0.3525 0.151 Uiso 1 1 calc R U . . .
H23B H 0.6687 -0.0074 0.3115 0.151 Uiso 1 1 calc R U . . .
H23C H 0.6136 0.0177 0.3938 0.151 Uiso 1 1 calc R U . . .
C22 C 0.6324(6) 0.1130(4) 0.3196(4) 0.068(2) Uani 1 1 d . . . . .
C24 C 0.6896(7) 0.1744(4) 0.3056(5) 0.076(2) Uani 1 1 d . . . . .
H24 H 0.7462 0.1655 0.3138 0.091 Uiso 1 1 calc R U . . .
C25 C 0.6650(6) 0.2488(4) 0.2796(4) 0.0648(19) Uani 1 1 d . . . . .
C26 C 0.5775(6) 0.2635(4) 0.2709(4) 0.069(2) Uani 1 1 d . . . . .
H26 H 0.5590 0.3140 0.2555 0.083 Uiso 1 1 calc R U . . .
C27 C 0.7327(6) 0.3785(4) 0.2296(4) 0.0656(19) Uani 1 1 d . . . . .
C28 C 0.8197(6) 0.4223(4) 0.2169(4) 0.068(2) Uani 1 1 d . . . . .
C31 C 0.9657(6) 0.5222(4) 0.1890(4) 0.0647(19) Uani 1 1 d . . . . .
C30 C 0.9764(7) 0.4404(4) 0.2081(4) 0.075(2) Uani 1 1 d . . . . .
H30 H 1.0335 0.4188 0.2118 0.089 Uiso 1 1 calc R U . . .
C29 C 0.9039(6) 0.3901(4) 0.2217(4) 0.069(2) Uani 1 1 d . . . . .
C32 C 0.8776(6) 0.5526(4) 0.1850(4) 0.0657(19) Uani 1 1 d . . . . .
C33 C 0.8069(6) 0.5043(4) 0.1979(4) 0.0678(19) Uani 1 1 d . . . . .
H33 H 0.7497 0.5255 0.1942 0.081 Uiso 1 1 calc R U . . .
C34 C 0.7726(9) 0.6705(5) 0.1870(10) 0.137(5) Uani 1 1 d . . . . .
H34A H 0.7295 0.6470 0.2327 0.164 Uiso 1 1 calc R U . . .
H34B H 0.7503 0.6641 0.1477 0.164 Uiso 1 1 calc R U . . .
C35 C 1.0102(9) 0.2694(5) 0.2143(7) 0.112(4) Uani 1 1 d . . . . .
H35A H 1.0507 0.2914 0.2344 0.135 Uiso 1 1 calc R U . . .
H35B H 1.0375 0.2774 0.1608 0.135 Uiso 1 1 calc R U . . .
C36 C 1.0509(7) 0.5655(5) 0.1800(5) 0.079(2) Uani 1 1 d . . . . .
C37 C 1.1118(6) 0.6999(4) 0.1491(4) 0.0650(18) Uani 1 1 d . . . . .
C38 C 1.0812(5) 0.7771(4) 0.1370(4) 0.0604(17) Uani 1 1 d . . . . .
H38 H 1.0230 0.7882 0.1315 0.072 Uiso 1 1 calc R U . . .
C39 C 1.2014(6) 0.6819(4) 0.1542(4) 0.072(2) Uani 1 1 d . . . . .
H39 H 1.2230 0.6290 0.1603 0.086 Uiso 1 1 calc R U . . .
C40 C 1.2587(5) 0.7420(4) 0.1504(4) 0.0654(18) Uani 1 1 d . . . . .
C41 C 1.1351(5) 0.8397(4) 0.1327(4) 0.0600(17) Uani 1 1 d . . . . .
C42 C 1.0969(5) 0.9240(4) 0.1242(4) 0.0659(18) Uani 1 1 d . . . . .
H42A H 1.1427 0.9593 0.1223 0.099 Uiso 1 1 calc R U . . .
H42B H 1.0384 0.9361 0.1657 0.099 Uiso 1 1 calc R U . . .
H42C H 1.0852 0.9307 0.0792 0.099 Uiso 1 1 calc R U . . .
C43 C 1.3520(7) 0.7248(5) 0.1619(6) 0.091(3) Uani 1 1 d . . . . .
H43A H 1.3801 0.7737 0.1576 0.137 Uiso 1 1 calc R U . . .
H43B H 1.3949 0.6892 0.1250 0.137 Uiso 1 1 calc R U . . .
H43C H 1.3401 0.7004 0.2104 0.137 Uiso 1 1 calc R U . . .
C45 C 1.2513(4) 0.9264(3) 0.2050(4) 0.0496(15) Uani 1 1 d . . . . .
C44 C 1.2245(5) 0.8212(4) 0.1399(4) 0.0583(17) Uani 1 1 d . . . . .
C47 C 1.1457(4) 0.9360(3) 0.3367(3) 0.0418(13) Uani 1 1 d . . . . .
C46 C 1.1801(4) 0.8989(3) 0.2690(3) 0.0450(14) Uani 1 1 d . . . . .
H46 H 1.1537 0.8529 0.2665 0.054 Uiso 1 1 calc R U . . .
C48 C 1.1846(4) 1.0092(3) 0.3373(4) 0.0462(14) Uani 1 1 d . . . . .
C49 C 1.2543(4) 1.0376(3) 0.2743(4) 0.0474(15) Uani 1 1 d . . . . .
H49 H 1.2787 1.0851 0.2758 0.057 Uiso 1 1 calc R U . . .
C51 C 1.0389(4) 0.8314(3) 0.3888(3) 0.0414(13) Uani 1 1 d . . . . .
C50 C 1.2890(4) 0.9979(3) 0.2091(4) 0.0471(14) Uani 1 1 d . . . . .
C52 C 1.0858(4) 0.7561(3) 0.3938(3) 0.0462(14) Uani 1 1 d . . . . .
C53 C 1.1791(5) 0.7461(4) 0.4061(5) 0.067(2) Uani 1 1 d . . . . .
H53A H 1.2007 0.6904 0.4071 0.100 Uiso 1 1 calc R U . . .
H53B H 1.1693 0.7684 0.4524 0.100 Uiso 1 1 calc R U . . .
H53C H 1.2264 0.7734 0.3664 0.100 Uiso 1 1 calc R U . . .
C57 C 0.9612(4) 0.6953(3) 0.3728(3) 0.0384(12) Uani 1 1 d . . . . .
C56 C 0.9173(4) 0.7712(3) 0.3659(3) 0.0429(13) Uani 1 1 d . . . . .
H56 H 0.8621 0.7765 0.3558 0.051 Uiso 1 1 calc R U . . .
C55 C 0.9077(5) 0.9214(3) 0.3659(4) 0.0599(17) Uani 1 1 d . . . . .
H55A H 0.9431 0.9612 0.3730 0.090 Uiso 1 1 calc R U . . .
H55B H 0.8437 0.9264 0.4024 0.090 Uiso 1 1 calc R U . . .
H55C H 0.9062 0.9287 0.3172 0.090 Uiso 1 1 calc R U . . .
C54 C 0.9555(4) 0.8392(3) 0.3741(3) 0.0400(13) Uani 1 1 d . . . . .
C62 C 0.8131(4) 0.3889(3) 0.4187(3) 0.0417(13) Uani 1 1 d . . . . .
H62 H 0.8464 0.3429 0.4293 0.050 Uiso 1 1 calc R U . . .
C61 C 0.8574(4) 0.4598(3) 0.3988(3) 0.0400(13) Uani 1 1 d . . . . .
C60 C 0.8054(4) 0.5300(3) 0.3848(3) 0.0389(12) Uani 1 1 d . . . . .
C59 C 0.8374(4) 0.6135(3) 0.3697(3) 0.0420(13) Uani 1 1 d . . . . .
C58 C 1.0465(4) 0.6891(3) 0.3851(4) 0.0470(14) Uani 1 1 d . . . . .
H58 H 1.0778 0.6388 0.3874 0.056 Uiso 1 1 calc R U . . .
C63 C 0.7203(4) 0.3856(3) 0.4230(3) 0.0454(14) Uani 1 1 d . . . . .
C65 C 0.7136(4) 0.5254(3) 0.3872(3) 0.0426(13) Uani 1 1 d . . . . .
H65 H 0.6801 0.5712 0.3763 0.051 Uiso 1 1 calc R U . . .
C64 C 0.6708(4) 0.4541(3) 0.4054(4) 0.0497(15) Uani 1 1 d . . . . .
C67 C 1.1048(5) 0.4086(4) 0.3847(7) 0.092(3) Uani 1 1 d . . . . .
H67 H 1.1290 0.4352 0.3355 0.110 Uiso 1 1 calc R U . . .
C66 C 1.0055(4) 0.3907(3) 0.4016(5) 0.0599(18) Uani 1 1 d . . . . .
H66A H 1.0052 0.3522 0.3675 0.072 Uiso 1 1 calc R U . . .
H66B H 0.9784 0.3680 0.4517 0.072 Uiso 1 1 calc R U . . .
C74 C 0.7776(5) 0.1065(3) 0.4663(4) 0.0563(16) Uani 1 1 d . . . . .
H74A H 0.7530 0.0576 0.4908 0.084 Uiso 1 1 calc R U . . .
H74B H 0.8240 0.1204 0.4841 0.084 Uiso 1 1 calc R U . . .
H74C H 0.8071 0.0996 0.4138 0.084 Uiso 1 1 calc R U . . .
C73 C 0.6963(4) 0.1727(3) 0.4825(4) 0.0527(15) Uani 1 1 d . . . . .
H73A H 0.6490 0.1593 0.4646 0.063 Uiso 1 1 calc R U . . .
H73B H 0.6656 0.1798 0.5356 0.063 Uiso 1 1 calc R U . . .
C72 C 0.6728(4) 0.3107(3) 0.4533(4) 0.0465(14) Uani 1 1 d . . . . .
C71 C 0.3872(8) 0.5676(6) 0.3610(9) 0.135(5) Uani 1 1 d D . . . .
H71A H 0.4282 0.6091 0.3381 0.203 Uiso 1 1 calc R U . . .
H71B H 0.3376 0.5860 0.4061 0.203 Uiso 1 1 calc R U . . .
H71C H 0.3592 0.5537 0.3278 0.203 Uiso 1 1 calc R U . . .
C70 C 0.4445(9) 0.4955(6) 0.3781(12) 0.175(8) Uani 1 1 d D . . . .
H70 H 0.4788 0.4854 0.3253 0.210 Uiso 1 1 calc R U . . .
C69 C 0.5309(5) 0.5173(4) 0.3846(5) 0.0647(19) Uani 1 1 d . . . . .
H69A H 0.5716 0.5406 0.3376 0.078 Uiso 1 1 calc R U . . .
H69B H 0.5137 0.5569 0.4219 0.078 Uiso 1 1 calc R U . . .
C68 C 1.1158(8) 0.4534(7) 0.4325(6) 0.108(3) Uani 1 1 d . . . . .
H68A H 1.1819 0.4625 0.4165 0.162 Uiso 1 1 calc R U . . .
H68B H 1.0955 0.4268 0.4806 0.162 Uiso 1 1 calc R U . . .
H68C H 1.0780 0.5037 0.4351 0.162 Uiso 1 1 calc R U . . .
Cl4 Cl 0.3924(4) 0.3241(3) 0.0358(6) 0.257(4) Uani 1 1 d . . . . .
C78 C 1.0083(9) 0.1811(5) 0.2338(9) 0.165(6) Uani 1 1 d D U . . .
H78 H 0.9521 0.1627 0.2297 0.198 Uiso 1 1 calc R U . . .
C77 C 0.8143(18) 0.7897(10) 0.1121(13) 0.205(9) Uani 1 1 d . . . . .
H77A H 0.8801 0.7694 0.0893 0.308 Uiso 1 1 calc R U . . .
H77B H 0.8083 0.8466 0.1038 0.308 Uiso 1 1 calc R U . . .
H77C H 0.7771 0.7657 0.0908 0.308 Uiso 1 1 calc R U . . .
C76 C 0.680(4) 0.790(3) 0.2524(18) 0.45(4) Uani 1 1 d . . . . .
H76A H 0.6785 0.7744 0.3011 0.679 Uiso 1 1 calc R U . . .
H76B H 0.6351 0.7637 0.2421 0.679 Uiso 1 1 calc R U . . .
H76C H 0.6648 0.8471 0.2498 0.679 Uiso 1 1 calc R U . . .
C75 C 0.7774(16) 0.7693(11) 0.1969(14) 0.289(19) Uani 1 1 d . . . . .
H75 H 0.8261 0.7762 0.2167 0.347 Uiso 1 1 calc R U . . .
C82 C 1.1662(7) 0.3285(6) 0.3824(14) 0.223(11) Uani 1 1 d . . . . .
H82A H 1.1616 0.2956 0.3463 0.334 Uiso 1 1 calc R U . . .
H82B H 1.1435 0.3017 0.4304 0.334 Uiso 1 1 calc R U . . .
H82C H 1.2316 0.3383 0.3691 0.334 Uiso 1 1 calc R U . . .
C81 C 0.4151(10) 0.4225(6) 0.3919(13) 0.194(9) Uani 1 1 d D . . . .
H81A H 0.3635 0.4207 0.3756 0.291 Uiso 1 1 calc R U . . .
H81B H 0.3935 0.4098 0.4442 0.291 Uiso 1 1 calc R U . . .
H81C H 0.4670 0.3844 0.3658 0.291 Uiso 1 1 calc R U . . .
C80 C 1.1026(13) 0.1367(8) 0.1754(11) 0.241(10) Uani 1 1 d D U . . .
H80A H 1.1032 0.1474 0.1262 0.362 Uiso 1 1 calc R U . . .
H80B H 1.1033 0.0802 0.1864 0.362 Uiso 1 1 calc R U . . .
H80C H 1.1579 0.1556 0.1783 0.362 Uiso 1 1 calc R U . . .
C79 C 1.0030(12) 0.1666(6) 0.3098(8) 0.141(5) Uani 1 1 d D . . . .
H79A H 0.9974 0.1109 0.3233 0.211 Uiso 1 1 calc R U . . .
H79B H 0.9484 0.1977 0.3427 0.211 Uiso 1 1 calc R U . . .
H79C H 1.0599 0.1815 0.3133 0.211 Uiso 1 1 calc R U . . .
Cl6 Cl 0.2657(5) 0.2862(5) 0.1761(5) 0.272(4) Uani 1 1 d . . . . .
C85 C 0.5085(15) 0.4649(17) 0.1313(10) 0.250(16) Uani 1 1 d D . . . .
H85 H 0.5385 0.4259 0.1575 0.300 Uiso 1 1 calc R U . . .
C84 C 0.5614(12) 0.8330(12) 0.4638(14) 0.218(10) Uani 1 1 d . . . . .
H84A H 0.5319 0.8725 0.4392 0.327 Uiso 1 1 calc R U . . .
H84B H 0.5149 0.8178 0.5110 0.327 Uiso 1 1 calc R U . . .
H84C H 0.5864 0.7870 0.4339 0.327 Uiso 1 1 calc R U . . .
C83 C 0.6841(8) 0.7880(6) 0.5220(6) 0.106(3) Uani 1 1 d . . . . .
H83A H 0.7398 0.7957 0.5312 0.159 Uiso 1 1 calc R U . . .
H83B H 0.6973 0.7427 0.4917 0.159 Uiso 1 1 calc R U . . .
H83C H 0.6322 0.7788 0.5682 0.159 Uiso 1 1 calc R U . . .
C104 C 0.5922(5) 0.1811(5) 0.0431(5) 0.080(2) Uani 1 1 d . . . . .
H10A H 0.5683 0.2356 0.0379 0.120 Uiso 1 1 calc R U . . .
H10B H 0.5483 0.1565 0.0869 0.120 Uiso 1 1 calc R U . . .
H10C H 0.5989 0.1528 0.0004 0.120 Uiso 1 1 calc R U . . .
C90 C 0.3052(13) 0.2613(11) 0.0878(12) 0.172(6) Uani 1 1 d . . . . .
H90 H 0.3361 0.2067 0.0845 0.206 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
S1 O20 1.469(8) . ?
S1 C84 1.724(16) . ?
S1 C83 1.723(11) . ?
Cl1 C85 1.778(17) . ?
O1 C2 1.400(10) . ?
O1 C3 1.426(12) . ?
N1 C5 1.349(11) . ?
N1 C6 1.431(10) . ?
C1 C4 1.374(11) 2_765 ?
C1 C2 1.388(12) . ?
N2 C19 1.366(9) . ?
N2 C12 1.445(9) . ?
Cl2 C85 1.859(18) . ?
O2 C5 1.218(10) . ?
C2 C4 1.384(11) . ?
O3 N3 1.236(10) . ?
Cl3 C85 1.743(19) . ?
N3 O4 1.235(10) . ?
N3 C14 1.438(11) . ?
N4 O6 1.218(8) . ?
N4 O5 1.232(8) . ?
N4 C16 1.432(9) . ?
C4 C1 1.374(11) 2_765 ?
C4 C5 1.524(11) . ?
N5 C17 1.353(8) . ?
N5 C13 1.451(9) . ?
C6 C7 1.381(11) . ?
C6 C10 1.382(11) . ?
N6 C27 1.337(9) . ?
N6 C25 1.396(9) . ?
O7 C27 1.238(9) . ?
N7 C36 1.328(10) . ?
N7 C37 1.427(9) . ?
C7 C8 1.413(11) . ?
N8 C45 1.361(8) . ?
N8 C44 1.428(9) . ?
O8 C29 1.372(8) . ?
O8 C35 1.438(13) . ?
C8 C12 1.381(11) . ?
C8 C9 1.516(12) . ?
O9 C32 1.388(8) . ?
O9 C34 1.412(13) . ?
N9 O12 1.219(7) . ?
N9 O11 1.240(8) . ?
N9 C50 1.446(8) . ?
C10 C11 1.390(11) . ?
O10 C36 1.208(10) . ?
N10 O14 1.230(7) . ?
N10 O13 1.239(6) . ?
N10 C48 1.442(8) . ?
C11 C12 1.416(11) . ?
C11 C104 1.513(12) . ?
N11 C47 1.358(7) . ?
N11 C51 1.436(7) . ?
N12 C59 1.364(7) . ?
N12 C57 1.413(7) . ?
C13 C22 1.371(11) . ?
C13 C20 1.403(10) . ?
C14 C15 1.386(10) . ?
C14 C19 1.431(10) . ?
C15 C16 1.361(10) . ?
O15 C59 1.230(7) . ?
C16 C17 1.464(9) . ?
O16 C64 1.370(7) . ?
O16 C69 1.445(8) . ?
C17 C18 1.394(8) . ?
O17 C61 1.377(6) . ?
O17 C66 1.446(7) . ?
Cl5 C90 1.755(17) . ?
O18 C72 1.201(7) . ?
C18 C19 1.383(9) . ?
O19 C72 1.349(7) . ?
O19 C73 1.469(6) . ?
C20 C26 1.387(10) . ?
C20 C21 1.523(12) . ?
C23 C22 1.514(10) . ?
C22 C24 1.377(10) . ?
C24 C25 1.381(10) . ?
C25 C26 1.401(11) . ?
C27 C28 1.522(12) . ?
C28 C29 1.368(12) . ?
C28 C33 1.414(10) . ?
C31 C32 1.406(11) . ?
C31 C30 1.410(10) . ?
C31 C36 1.511(12) . ?
C30 C29 1.404(12) . ?
C32 C33 1.363(11) . ?
C34 C75 1.71(3) . ?
C35 C78 1.510(13) . ?
C37 C38 1.365(10) . ?
C37 C39 1.404(11) . ?
C38 C41 1.393(10) . ?
C39 C40 1.395(10) . ?
C40 C44 1.405(9) . ?
C40 C43 1.516(12) . ?
C41 C44 1.420(10) . ?
C41 C42 1.493(9) . ?
C45 C46 1.393(8) . ?
C45 C50 1.420(8) . ?
C47 C46 1.393(8) . ?
C47 C48 1.438(7) . ?
C48 C49 1.375(8) . ?
C49 C50 1.374(9) . ?
C51 C54 1.396(8) . ?
C51 C52 1.398(8) . ?
C52 C58 1.393(8) . ?
C52 C53 1.520(8) . ?
C57 C56 1.394(7) . ?
C57 C58 1.401(8) . ?
C56 C54 1.394(8) . ?
C55 C54 1.516(8) . ?
C62 C63 1.392(8) . ?
C62 C61 1.399(7) . ?
C61 C60 1.413(8) . ?
C60 C65 1.394(8) . ?
C60 C59 1.517(7) . ?
C63 C64 1.398(8) . ?
C63 C72 1.497(8) . ?
C65 C64 1.393(8) . ?
C67 C68 1.319(14) . ?
C67 C66 1.484(10) . ?
C67 C82 1.543(12) . ?
C74 C73 1.520(9) . ?
C71 C70 1.505(11) . ?
C70 C81 1.333(12) . ?
C70 C69 1.463(12) . ?
Cl4 C90 1.75(2) . ?
C78 C79 1.457(14) . ?
C78 C80 1.597(13) . ?
C77 C75 1.56(3) . ?
C76 C75 1.48(5) . ?
Cl6 C90 1.67(2) . ?
 
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
O20 S1 C84 111.9(10) . . ?
O20 S1 C83 107.2(5) . . ?
C84 S1 C83 95.7(7) . . ?
C2 O1 C3 119.4(7) . . ?
C5 N1 C6 129.5(7) . . ?
C4 C1 C2 121.5(7) 2_765 . ?
C19 N2 C12 123.3(6) . . ?
C4 C2 C1 120.2(7) . . ?
C4 C2 O1 118.3(7) . . ?
C1 C2 O1 121.4(7) . . ?
O4 N3 O3 122.3(8) . . ?
O4 N3 C14 118.0(8) . . ?
O3 N3 C14 119.6(7) . . ?
O6 N4 O5 121.7(6) . . ?
O6 N4 C16 119.0(6) . . ?
O5 N4 C16 119.3(8) . . ?
C1 C4 C2 118.3(7) 2_765 . ?
C1 C4 C5 114.4(7) 2_765 . ?
C2 C4 C5 127.3(8) . . ?
C17 N5 C13 117.5(5) . . ?
O2 C5 N1 122.6(8) . . ?
O2 C5 C4 120.6(8) . . ?
N1 C5 C4 116.8(7) . . ?
C7 C6 C10 120.3(7) . . ?
C7 C6 N1 123.2(7) . . ?
C10 C6 N1 116.4(7) . . ?
C27 N6 C25 131.9(7) . . ?
C36 N7 C37 129.8(7) . . ?
C6 C7 C8 119.5(8) . . ?
C45 N8 C44 121.0(5) . . ?
C29 O8 C35 119.2(7) . . ?
C12 C8 C7 119.2(7) . . ?
C12 C8 C9 121.3(7) . . ?
C7 C8 C9 119.4(8) . . ?
C32 O9 C34 117.6(6) . . ?
O12 N9 O11 122.3(6) . . ?
O12 N9 C50 119.1(6) . . ?
O11 N9 C50 118.6(5) . . ?
C6 C10 C11 121.9(7) . . ?
O14 N10 O13 122.4(5) . . ?
O14 N10 C48 118.6(4) . . ?
O13 N10 C48 119.0(5) . . ?
C10 C11 C12 117.2(7) . . ?
C10 C11 C104 121.5(7) . . ?
C12 C11 C104 121.3(7) . . ?
C47 N11 C51 121.2(5) . . ?
C8 C12 C11 121.6(7) . . ?
C8 C12 N2 119.5(6) . . ?
C11 C12 N2 118.8(7) . . ?
C59 N12 C57 127.5(4) . . ?
C22 C13 C20 121.9(6) . . ?
C22 C13 N5 118.7(6) . . ?
C20 C13 N5 119.0(7) . . ?
C15 C14 C19 119.0(7) . . ?
C15 C14 N3 118.6(7) . . ?
C19 C14 N3 122.3(7) . . ?
C16 C15 C14 122.2(6) . . ?
C15 C16 N4 117.4(6) . . ?
C15 C16 C17 121.1(6) . . ?
N4 C16 C17 121.5(7) . . ?
C64 O16 C69 119.4(4) . . ?
N5 C17 C18 120.1(5) . . ?
N5 C17 C16 125.2(5) . . ?
C18 C17 C16 114.6(6) . . ?
C61 O17 C66 119.0(4) . . ?
C19 C18 C17 125.1(6) . . ?
N2 C19 C18 119.6(6) . . ?
N2 C19 C14 122.5(6) . . ?
C18 C19 C14 117.9(6) . . ?
C72 O19 C73 114.6(4) . . ?
C26 C20 C13 118.4(7) . . ?
C26 C20 C21 120.1(6) . . ?
C13 C20 C21 121.3(6) . . ?
C13 C22 C24 118.5(6) . . ?
C13 C22 C23 120.8(6) . . ?
C24 C22 C23 120.7(7) . . ?
C22 C24 C25 121.7(7) . . ?
C24 C25 N6 117.6(7) . . ?
C24 C25 C26 119.2(7) . . ?
N6 C25 C26 123.2(6) . . ?
C20 C26 C25 120.1(6) . . ?
O7 C27 N6 122.3(7) . . ?
O7 C27 C28 120.9(6) . . ?
N6 C27 C28 116.7(7) . . ?
C29 C28 C33 120.3(7) . . ?
C29 C28 C27 126.8(6) . . ?
C33 C28 C27 112.9(7) . . ?
C32 C31 C30 116.9(7) . . ?
C32 C31 C36 129.6(6) . . ?
C30 C31 C36 113.4(7) . . ?
C29 C30 C31 122.4(8) . . ?
C28 C29 O8 121.1(7) . . ?
C28 C29 C30 118.5(6) . . ?
O8 C29 C30 120.3(8) . . ?
C33 C32 O9 122.4(7) . . ?
C33 C32 C31 121.2(6) . . ?
O9 C32 C31 116.4(6) . . ?
C32 C33 C28 120.7(8) . . ?
O9 C34 C75 106.3(11) . . ?
O8 C35 C78 112.0(10) . . ?
O10 C36 N7 122.6(8) . . ?
O10 C36 C31 121.2(7) . . ?
N7 C36 C31 116.1(8) . . ?
C38 C37 C39 119.8(6) . . ?
C38 C37 N7 116.4(7) . . ?
C39 C37 N7 123.8(6) . . ?
C37 C38 C41 121.6(7) . . ?
C40 C39 C37 121.3(6) . . ?
C39 C40 C44 117.8(7) . . ?
C39 C40 C43 122.3(6) . . ?
C44 C40 C43 119.8(6) . . ?
C38 C41 C44 118.2(6) . . ?
C38 C41 C42 120.3(7) . . ?
C44 C41 C42 121.5(6) . . ?
N8 C45 C46 117.9(5) . . ?
N8 C45 C50 124.8(5) . . ?
C46 C45 C50 117.3(6) . . ?
C40 C44 C41 121.3(6) . . ?
C40 C44 N8 119.4(6) . . ?
C41 C44 N8 119.2(5) . . ?
N11 C47 C46 118.7(5) . . ?
N11 C47 C48 125.2(5) . . ?
C46 C47 C48 116.1(5) . . ?
C45 C46 C47 124.2(5) . . ?
C49 C48 C47 120.3(6) . . ?
C49 C48 N10 117.5(5) . . ?
C47 C48 N10 122.1(5) . . ?
C50 C49 C48 122.0(5) . . ?
C54 C51 C52 120.7(5) . . ?
C54 C51 N11 119.3(4) . . ?
C52 C51 N11 120.0(5) . . ?
C49 C50 C45 120.0(5) . . ?
C49 C50 N9 117.6(5) . . ?
C45 C50 N9 122.4(6) . . ?
C58 C52 C51 118.4(5) . . ?
C58 C52 C53 119.8(5) . . ?
C51 C52 C53 121.7(5) . . ?
C56 C57 C58 118.5(5) . . ?
C56 C57 N12 124.7(5) . . ?
C58 C57 N12 116.8(4) . . ?
C54 C56 C57 120.7(5) . . ?
C56 C54 C51 119.8(5) . . ?
C56 C54 C55 120.2(5) . . ?
C51 C54 C55 120.0(5) . . ?
C63 C62 C61 121.5(5) . . ?
O17 C61 C62 122.0(5) . . ?
O17 C61 C60 119.0(4) . . ?
C62 C61 C60 118.9(5) . . ?
C65 C60 C61 119.0(5) . . ?
C65 C60 C59 114.3(5) . . ?
C61 C60 C59 126.7(5) . . ?
O15 C59 N12 122.9(5) . . ?
O15 C59 C60 119.5(5) . . ?
N12 C59 C60 117.6(4) . . ?
C52 C58 C57 121.9(5) . . ?
C62 C63 C64 119.4(5) . . ?
C62 C63 C72 118.8(5) . . ?
C64 C63 C72 121.5(5) . . ?
C60 C65 C64 121.7(5) . . ?
O16 C64 C65 122.3(5) . . ?
O16 C64 C63 118.2(5) . . ?
C65 C64 C63 119.4(5) . . ?
C68 C67 C66 115.6(10) . . ?
C68 C67 C82 107.9(12) . . ?
C66 C67 C82 107.8(6) . . ?
O17 C66 C67 109.0(5) . . ?
O19 C73 C74 107.7(5) . . ?
O18 C72 O19 123.3(5) . . ?
O18 C72 C63 124.9(5) . . ?
O19 C72 C63 111.8(5) . . ?
C81 C70 C69 124.9(8) . . ?
C81 C70 C71 123.5(9) . . ?
C69 C70 C71 111.4(8) . . ?
O16 C69 C70 110.5(6) . . ?
C79 C78 C35 109.5(9) . . ?
C79 C78 C80 112.0(11) . . ?
C35 C78 C80 107.6(11) . . ?
C76 C75 C77 127(2) . . ?
C76 C75 C34 101(3) . . ?
C77 C75 C34 93.9(19) . . ?
Cl3 C85 Cl1 113.1(15) . . ?
Cl3 C85 Cl2 119.2(16) . . ?
Cl1 C85 Cl2 105.5(15) . . ?
Cl6 C90 Cl4 107.7(10) . . ?
Cl6 C90 Cl5 113.8(11) . . ?
Cl4 C90 Cl5 112.2(11) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C4 C1 C2 C4 3.0(13) 2_765 . . . ?
C4 C1 C2 O1 -179.9(7) 2_765 . . . ?
C3 O1 C2 C4 -175.3(9) . . . . ?
C3 O1 C2 C1 7.5(13) . . . . ?
C1 C2 C4 C1 -2.9(13) . . . 2_765 ?
O1 C2 C4 C1 179.9(7) . . . 2_765 ?
C1 C2 C4 C5 -179.6(7) . . . . ?
O1 C2 C4 C5 3.2(12) . . . . ?
C6 N1 C5 O2 -7.3(13) . . . . ?
C6 N1 C5 C4 172.5(7) . . . . ?
C1 C4 C5 O2 -2.6(11) 2_765 . . . ?
C2 C4 C5 O2 174.2(8) . . . . ?
C1 C4 C5 N1 177.6(7) 2_765 . . . ?
C2 C4 C5 N1 -5.6(11) . . . . ?
C5 N1 C6 C7 9.2(12) . . . . ?
C5 N1 C6 C10 -170.7(7) . . . . ?
C10 C6 C7 C8 4.6(11) . . . . ?
N1 C6 C7 C8 -175.2(7) . . . . ?
C6 C7 C8 C12 -1.9(11) . . . . ?
C6 C7 C8 C9 179.9(7) . . . . ?
C7 C6 C10 C11 -3.7(11) . . . . ?
N1 C6 C10 C11 176.2(6) . . . . ?
C6 C10 C11 C12 -0.1(10) . . . . ?
C6 C10 C11 C104 -179.9(7) . . . . ?
C7 C8 C12 C11 -1.9(11) . . . . ?
C9 C8 C12 C11 176.3(7) . . . . ?
C7 C8 C12 N2 178.3(6) . . . . ?
C9 C8 C12 N2 -3.5(11) . . . . ?
C10 C11 C12 C8 2.9(10) . . . . ?
C104 C11 C12 C8 -177.3(7) . . . . ?
C10 C11 C12 N2 -177.4(6) . . . . ?
C104 C11 C12 N2 2.4(10) . . . . ?
C19 N2 C12 C8 99.4(8) . . . . ?
C19 N2 C12 C11 -80.3(9) . . . . ?
C17 N5 C13 C22 -81.1(8) . . . . ?
C17 N5 C13 C20 91.6(7) . . . . ?
O4 N3 C14 C15 6.4(12) . . . . ?
O3 N3 C14 C15 -170.9(8) . . . . ?
O4 N3 C14 C19 -172.1(9) . . . . ?
O3 N3 C14 C19 10.7(12) . . . . ?
C19 C14 C15 C16 -0.3(10) . . . . ?
N3 C14 C15 C16 -178.8(7) . . . . ?
C14 C15 C16 N4 -178.3(6) . . . . ?
C14 C15 C16 C17 0.7(10) . . . . ?
O6 N4 C16 C15 -176.9(6) . . . . ?
O5 N4 C16 C15 1.5(9) . . . . ?
O6 N4 C16 C17 4.1(9) . . . . ?
O5 N4 C16 C17 -177.5(6) . . . . ?
C13 N5 C17 C18 -7.6(8) . . . . ?
C13 N5 C17 C16 172.9(6) . . . . ?
C15 C16 C17 N5 179.0(6) . . . . ?
N4 C16 C17 N5 -2.0(9) . . . . ?
C15 C16 C17 C18 -0.6(8) . . . . ?
N4 C16 C17 C18 178.4(5) . . . . ?
N5 C17 C18 C19 -179.5(6) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C12 N2 C19 C18 -1.6(10) . . . . ?
C12 N2 C19 C14 178.7(7) . . . . ?
C17 C18 C19 N2 -179.4(6) . . . . ?
C17 C18 C19 C14 0.2(10) . . . . ?
C15 C14 C19 N2 179.5(6) . . . . ?
N3 C14 C19 N2 -2.1(11) . . . . ?
C15 C14 C19 C18 -0.1(10) . . . . ?
N3 C14 C19 C18 178.3(7) . . . . ?
C22 C13 C20 C26 2.4(10) . . . . ?
N5 C13 C20 C26 -169.9(6) . . . . ?
C22 C13 C20 C21 178.4(7) . . . . ?
N5 C13 C20 C21 6.0(10) . . . . ?
C20 C13 C22 C24 -2.0(11) . . . . ?
N5 C13 C22 C24 170.4(6) . . . . ?
C20 C13 C22 C23 178.1(8) . . . . ?
N5 C13 C22 C23 -9.5(11) . . . . ?
C13 C22 C24 C25 -0.9(12) . . . . ?
C23 C22 C24 C25 179.0(8) . . . . ?
C22 C24 C25 N6 -176.2(7) . . . . ?
C22 C24 C25 C26 3.2(12) . . . . ?
C27 N6 C25 C24 171.6(8) . . . . ?
C27 N6 C25 C26 -7.8(12) . . . . ?
C13 C20 C26 C25 0.0(10) . . . . ?
C21 C20 C26 C25 -176.0(7) . . . . ?
C24 C25 C26 C20 -2.7(11) . . . . ?
N6 C25 C26 C20 176.6(6) . . . . ?
C25 N6 C27 O7 3.5(12) . . . . ?
C25 N6 C27 C28 -176.8(7) . . . . ?
O7 C27 C28 C29 -166.2(7) . . . . ?
N6 C27 C28 C29 14.2(10) . . . . ?
O7 C27 C28 C33 13.4(10) . . . . ?
N6 C27 C28 C33 -166.2(6) . . . . ?
C32 C31 C30 C29 0.9(11) . . . . ?
C36 C31 C30 C29 177.6(7) . . . . ?
C33 C28 C29 O8 177.5(6) . . . . ?
C27 C28 C29 O8 -2.9(11) . . . . ?
C33 C28 C29 C30 0.5(10) . . . . ?
C27 C28 C29 C30 -179.9(7) . . . . ?
C35 O8 C29 C28 149.6(8) . . . . ?
C35 O8 C29 C30 -33.4(10) . . . . ?
C31 C30 C29 C28 -0.6(11) . . . . ?
C31 C30 C29 O8 -177.7(7) . . . . ?
C34 O9 C32 C33 18.0(12) . . . . ?
C34 O9 C32 C31 -160.7(9) . . . . ?
C30 C31 C32 C33 -1.1(10) . . . . ?
C36 C31 C32 C33 -177.2(7) . . . . ?
C30 C31 C32 O9 177.6(6) . . . . ?
C36 C31 C32 O9 1.5(11) . . . . ?
O9 C32 C33 C28 -177.6(6) . . . . ?
C31 C32 C33 C28 1.0(11) . . . . ?
C29 C28 C33 C32 -0.7(11) . . . . ?
C27 C28 C33 C32 179.6(6) . . . . ?
C32 O9 C34 C75 156.1(12) . . . . ?
C29 O8 C35 C78 -171.5(8) . . . . ?
C37 N7 C36 O10 -5.6(14) . . . . ?
C37 N7 C36 C31 174.2(7) . . . . ?
C32 C31 C36 O10 171.6(9) . . . . ?
C30 C31 C36 O10 -4.6(12) . . . . ?
C32 C31 C36 N7 -8.2(12) . . . . ?
C30 C31 C36 N7 175.6(7) . . . . ?
C36 N7 C37 C38 -168.6(8) . . . . ?
C36 N7 C37 C39 10.4(12) . . . . ?
C39 C37 C38 C41 -2.8(11) . . . . ?
N7 C37 C38 C41 176.2(6) . . . . ?
C38 C37 C39 C40 2.8(11) . . . . ?
N7 C37 C39 C40 -176.2(7) . . . . ?
C37 C39 C40 C44 -1.1(11) . . . . ?
C37 C39 C40 C43 175.0(8) . . . . ?
C37 C38 C41 C44 1.1(10) . . . . ?
C37 C38 C41 C42 -176.1(7) . . . . ?
C44 N8 C45 C46 7.9(8) . . . . ?
C44 N8 C45 C50 -169.3(6) . . . . ?
C39 C40 C44 C41 -0.6(10) . . . . ?
C43 C40 C44 C41 -176.8(7) . . . . ?
C39 C40 C44 N8 174.3(6) . . . . ?
C43 C40 C44 N8 -1.8(10) . . . . ?
C38 C41 C44 C40 0.6(10) . . . . ?
C42 C41 C44 C40 177.8(6) . . . . ?
C38 C41 C44 N8 -174.3(6) . . . . ?
C42 C41 C44 N8 2.9(10) . . . . ?
C45 N8 C44 C40 -98.6(7) . . . . ?
C45 N8 C44 C41 76.5(8) . . . . ?
C51 N11 C47 C46 -3.3(7) . . . . ?
C51 N11 C47 C48 175.6(5) . . . . ?
N8 C45 C46 C47 -179.1(5) . . . . ?
C50 C45 C46 C47 -1.7(8) . . . . ?
N11 C47 C46 C45 -177.7(5) . . . . ?
C48 C47 C46 C45 3.2(8) . . . . ?
N11 C47 C48 C49 178.7(5) . . . . ?
C46 C47 C48 C49 -2.3(8) . . . . ?
N11 C47 C48 N10 -3.0(8) . . . . ?
C46 C47 C48 N10 176.0(5) . . . . ?
O14 N10 C48 C49 176.2(5) . . . . ?
O13 N10 C48 C49 -2.6(8) . . . . ?
O14 N10 C48 C47 -2.2(8) . . . . ?
O13 N10 C48 C47 179.0(5) . . . . ?
C47 C48 C49 C50 0.1(8) . . . . ?
N10 C48 C49 C50 -178.3(5) . . . . ?
C47 N11 C51 C54 -92.5(6) . . . . ?
C47 N11 C51 C52 85.2(7) . . . . ?
C48 C49 C50 C45 1.5(8) . . . . ?
C48 C49 C50 N9 179.9(5) . . . . ?
N8 C45 C50 C49 176.5(5) . . . . ?
C46 C45 C50 C49 -0.7(8) . . . . ?
N8 C45 C50 N9 -1.8(9) . . . . ?
C46 C45 C50 N9 -179.0(5) . . . . ?
O12 N9 C50 C49 -5.8(8) . . . . ?
O11 N9 C50 C49 173.4(6) . . . . ?
O12 N9 C50 C45 172.5(6) . . . . ?
O11 N9 C50 C45 -8.3(8) . . . . ?
C54 C51 C52 C58 -1.1(9) . . . . ?
N11 C51 C52 C58 -178.8(5) . . . . ?
C54 C51 C52 C53 177.1(6) . . . . ?
N11 C51 C52 C53 -0.6(9) . . . . ?
C59 N12 C57 C56 -9.2(9) . . . . ?
C59 N12 C57 C58 169.5(6) . . . . ?
C58 C57 C56 C54 -2.6(8) . . . . ?
N12 C57 C56 C54 176.0(5) . . . . ?
C57 C56 C54 C51 0.5(9) . . . . ?
C57 C56 C54 C55 179.5(6) . . . . ?
C52 C51 C54 C56 1.4(9) . . . . ?
N11 C51 C54 C56 179.1(5) . . . . ?
C52 C51 C54 C55 -177.6(6) . . . . ?
N11 C51 C54 C55 0.1(8) . . . . ?
C66 O17 C61 C62 7.7(8) . . . . ?
C66 O17 C61 C60 -174.2(5) . . . . ?
C63 C62 C61 O17 180.0(5) . . . . ?
C63 C62 C61 C60 1.9(9) . . . . ?
O17 C61 C60 C65 178.1(5) . . . . ?
C62 C61 C60 C65 -3.7(8) . . . . ?
O17 C61 C60 C59 -4.3(9) . . . . ?
C62 C61 C60 C59 173.9(5) . . . . ?
C57 N12 C59 O15 10.7(9) . . . . ?
C57 N12 C59 C60 -165.6(5) . . . . ?
C65 C60 C59 O15 0.8(8) . . . . ?
C61 C60 C59 O15 -176.9(6) . . . . ?
C65 C60 C59 N12 177.2(5) . . . . ?
C61 C60 C59 N12 -0.5(9) . . . . ?
C51 C52 C58 C57 -1.1(9) . . . . ?
C53 C52 C58 C57 -179.3(6) . . . . ?
C56 C57 C58 C52 3.0(9) . . . . ?
N12 C57 C58 C52 -175.8(5) . . . . ?
C61 C62 C63 C64 1.5(9) . . . . ?
C61 C62 C63 C72 -172.8(5) . . . . ?
C61 C60 C65 C64 2.3(9) . . . . ?
C59 C60 C65 C64 -175.6(6) . . . . ?
C69 O16 C64 C65 0.1(10) . . . . ?
C69 O16 C64 C63 -178.2(6) . . . . ?
C60 C65 C64 O16 -177.1(6) . . . . ?
C60 C65 C64 C63 1.1(9) . . . . ?
C62 C63 C64 O16 175.3(6) . . . . ?
C72 C63 C64 O16 -10.5(9) . . . . ?
C62 C63 C64 C65 -3.0(9) . . . . ?
C72 C63 C64 C65 171.2(6) . . . . ?
C61 O17 C66 C67 172.3(7) . . . . ?
C68 C67 C66 O17 66.8(11) . . . . ?
C82 C67 C66 O17 -172.4(12) . . . . ?
C72 O19 C73 C74 179.4(5) . . . . ?
C73 O19 C72 O18 -5.9(8) . . . . ?
C73 O19 C72 C63 171.5(5) . . . . ?
C62 C63 C72 O18 152.0(6) . . . . ?
C64 C63 C72 O18 -22.3(10) . . . . ?
C62 C63 C72 O19 -25.4(8) . . . . ?
C64 C63 C72 O19 160.4(5) . . . . ?
C64 O16 C69 C70 172.7(11) . . . . ?
C81 C70 C69 O16 3(3) . . . . ?
C71 C70 C69 O16 177.1(12) . . . . ?
O8 C35 C78 C79 -80.5(12) . . . . ?
O8 C35 C78 C80 157.5(9) . . . . ?
O9 C34 C75 C76 -149.9(18) . . . . ?
O9 C34 C75 C77 81.4(18) . . . . ?
 
_refine_diff_density_max    1.333
_refine_diff_density_min   -1.211
_refine_diff_density_rms    0.120

_shelxl_version_number 2013-4



