 
data_shelxl 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C94 H106 Cl12 N12 O22' 
_chemical_formula_weight          2181.30
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.3639   0.7018 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    12.784(2) 
_cell_length_b                    14.385(2) 
_cell_length_c                    15.914(2) 
_cell_angle_alpha                 112.032(4) 
_cell_angle_beta                  99.694(5) 
_cell_angle_gamma                 98.655(3) 
_cell_volume                      2600.0(6) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     4716 
_cell_measurement_theta_min       3.0900 
_cell_measurement_theta_max       72.4128 
 
_exptl_crystal_description        'prism' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_size_max           0.1 
_exptl_crystal_size_mid           0.1 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.393 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1134 
_exptl_absorpt_coefficient_mu     3.545 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_correction_T_min   1.0000 
_exptl_absorpt_correction_T_max   0.6206 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'Rotating Anode' 
_diffrn_radiation_monochromator   'Confocal' 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        'dtprofit.ref'
_diffrn_detector_area_resol_mean  10.0 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             37330 
_diffrn_reflns_av_R_equivalents   0.0714 
_diffrn_reflns_av_sigmaI/netI     0.0615 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          3.09 
_diffrn_reflns_theta_max          72.76 
_reflns_number_total              9161 
_reflns_number_gt                 7499 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         'Lp corrections applied' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1098P)²+2.4032P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9161 
_refine_ls_number_parameters      644 
_refine_ls_number_restraints      26 
_refine_ls_R_factor_all           0.1000 
_refine_ls_R_factor_gt            0.0850 
_refine_ls_wR_factor_ref          0.2366 
_refine_ls_wR_factor_gt           0.2190 
_refine_ls_goodness_of_fit_ref    1.084 
_refine_ls_restrained_S_all       1.088 
_refine_ls_shift/su_max           0.000 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C1 C 0.6968(4) 0.2258(4) -0.4554(3) 0.0560(11) Uani 1 1 d . . . 
H1A H 0.6926 0.2478 -0.5070 0.084 Uiso 1 1 calc R . . 
H1B H 0.6592 0.2656 -0.4105 0.084 Uiso 1 1 calc R . . 
H1C H 0.6619 0.1522 -0.4801 0.084 Uiso 1 1 calc R . . 
C2 C 0.8139(4) 0.2438(3) -0.4076(3) 0.0462(10) Uani 1 1 d . . . 
H2A H 0.8528 0.2046 -0.4526 0.055 Uiso 1 1 calc R . . 
H2B H 0.8499 0.3180 -0.3823 0.055 Uiso 1 1 calc R . . 
C4 C 0.9133(3) 0.2394(3) -0.2715(3) 0.0423(9) Uani 1 1 d . . . 
C5 C 0.9178(3) 0.2077(3) -0.1918(2) 0.0372(8) Uani 1 1 d . . . 
C6 C 0.8316(3) 0.1506(3) -0.1757(2) 0.0393(9) Uani 1 1 d . . . 
C7 C 0.8493(3) 0.1285(3) -0.0969(2) 0.0412(9) Uani 1 1 d . . . 
H22 H 0.7913 0.0874 -0.0869 0.049 Uiso 1 1 calc R . . 
C8 C 0.9508(3) 0.1656(3) -0.0324(2) 0.0382(8) Uani 1 1 d . . . 
C9 C 1.0358(3) 0.2235(3) -0.0482(2) 0.0396(9) Uani 1 1 d . . . 
C10 C 1.0199(3) 0.2439(3) -0.1274(3) 0.0425(9) Uani 1 1 d . . . 
H20 H 1.0789 0.2828 -0.1383 0.051 Uiso 1 1 calc R . . 
C12 C 0.6376(3) 0.0854(3) -0.2103(3) 0.0439(9) Uani 1 1 d . . . 
H12A H 0.6466 0.1255 -0.1425 0.053 Uiso 1 1 calc R . . 
H12B H 0.6249 0.0112 -0.2230 0.053 Uiso 1 1 calc R . . 
C13 C 0.5418(3) 0.1058(3) -0.2669(3) 0.0483(10) Uani 1 1 d . . . 
H13 H 0.4749 0.0851 -0.2474 0.058 Uiso 1 1 calc R . . 
C14 C 0.5585(4) 0.2194(4) -0.2457(3) 0.0600(12) Uani 1 1 d . . . 
H14A H 0.5698 0.2590 -0.1783 0.090 Uiso 1 1 calc R . . 
H14B H 0.4939 0.2314 -0.2792 0.090 Uiso 1 1 calc R . . 
H14C H 0.6226 0.2415 -0.2657 0.090 Uiso 1 1 calc R . . 
C15 C 0.5233(4) 0.0402(4) -0.3707(3) 0.0627(13) Uani 1 1 d . . . 
H15A H 0.5125 -0.0327 -0.3816 0.094 Uiso 1 1 calc R . . 
H15B H 0.5870 0.0602 -0.3922 0.094 Uiso 1 1 calc R . . 
H15C H 0.4584 0.0507 -0.4052 0.094 Uiso 1 1 calc R . . 
C17 C 1.2311(3) 0.3072(3) 0.0002(3) 0.0468(10) Uani 1 1 d . . . 
H17A H 1.2864 0.3488 0.0598 0.056 Uiso 1 1 calc R . . 
H17B H 1.2140 0.3539 -0.0300 0.056 Uiso 1 1 calc R . . 
C18 C 1.2782(4) 0.2267(3) -0.0619(3) 0.0537(11) Uani 1 1 d . . . 
H18 H 1.2256 0.1912 -0.1248 0.064 Uiso 1 1 calc R . . 
C19 C 1.2962(5) 0.1455(4) -0.0238(4) 0.0759(15) Uani 1 1 d . . . 
H19A H 1.3266 0.0938 -0.0663 0.114 Uiso 1 1 calc R . . 
H19B H 1.2264 0.1119 -0.0188 0.114 Uiso 1 1 calc R . . 
H19C H 1.3471 0.1790 0.0382 0.114 Uiso 1 1 calc R . . 
C20 C 1.3848(4) 0.2792(4) -0.0734(3) 0.0714(14) Uani 1 1 d . . . 
H20A H 1.4164 0.2269 -0.1140 0.107 Uiso 1 1 calc R . . 
H20B H 1.4363 0.3170 -0.0120 0.107 Uiso 1 1 calc R . . 
H20C H 1.3702 0.3274 -0.1015 0.107 Uiso 1 1 calc R . . 
C21 C 0.9551(4) 0.1354(3) 0.0489(3) 0.0434(9) Uani 1 1 d . . . 
C24 C 1.0895(3) 0.1228(3) 0.1764(2) 0.0411(9) Uani 1 1 d . . . 
C25 C 1.0175(3) 0.0709(3) 0.2096(2) 0.0426(9) Uani 1 1 d . . . 
H27 H 0.9424 0.0459 0.1780 0.051 Uiso 1 1 calc R . . 
C26 C 1.0564(3) 0.0558(3) 0.2894(2) 0.0418(9) Uani 1 1 d . . . 
C27 C 1.1678(3) 0.0945(3) 0.3350(2) 0.0394(9) Uani 1 1 d . . . 
C28 C 1.2407(3) 0.1455(3) 0.3022(2) 0.0415(9) Uani 1 1 d . . . 
C29 C 1.1989(3) 0.1579(3) 0.2216(2) 0.0431(9) Uani 1 1 d . . . 
H19 H 1.2471 0.1915 0.1969 0.052 Uiso 1 1 calc R . . 
C30 C 0.9790(3) 0.0049(3) 0.3286(3) 0.0474(10) Uani 1 1 d . . . 
H30A H 1.0196 0.0003 0.3844 0.071 Uiso 0.50 1 calc PR . . 
H30B H 0.9418 -0.0645 0.2816 0.071 Uiso 0.50 1 calc PR . . 
H30C H 0.9249 0.0457 0.3455 0.071 Uiso 0.50 1 calc PR . . 
H30D H 0.9046 -0.0127 0.2899 0.071 Uiso 0.50 1 calc PR . . 
H30E H 0.9824 0.0521 0.3927 0.071 Uiso 0.50 1 calc PR . . 
H30F H 0.9993 -0.0580 0.3288 0.071 Uiso 0.50 1 calc PR . . 
C31 C 1.3587(3) 0.1935(3) 0.3541(3) 0.0503(10) Uani 1 1 d . . . 
H31A H 1.3955 0.2257 0.3191 0.075 Uiso 1 1 calc R . . 
H31B H 1.3944 0.1400 0.3605 0.075 Uiso 1 1 calc R . . 
H31C H 1.3630 0.2459 0.4162 0.075 Uiso 1 1 calc R . . 
C33 C 1.2043(3) 0.1684(3) 0.5040(2) 0.0385(8) Uani 1 1 d . . . 
C34 C 1.2271(3) 0.1663(3) 0.5936(2) 0.0371(8) Uani 1 1 d . . . 
C35 C 1.2265(3) 0.2511(3) 0.6727(2) 0.0359(8) Uani 1 1 d . . . 
H6 H 1.2423 0.2485 0.7321 0.043 Uiso 1 1 calc R . . 
C36 C 1.2036(3) 0.3386(3) 0.6663(2) 0.0365(8) Uani 1 1 d . . . 
C37 C 1.1794(3) 0.3449(3) 0.5780(2) 0.0362(8) Uani 1 1 d . . . 
C38 C 1.1818(3) 0.2583(3) 0.5004(2) 0.0400(9) Uani 1 1 d . . . 
H11 H 1.1671 0.2612 0.4410 0.048 Uiso 1 1 calc R . . 
C46 C 1.1296(3) 0.4318(3) 0.4756(2) 0.0372(9) Uani 1 1 d . . . 
C47 C 1.2098(3) 0.4808(3) 0.4487(2) 0.0400(9) Uani 1 1 d . . . 
C48 C 1.1853(3) 0.4864(3) 0.3619(2) 0.0388(8) Uani 1 1 d . . . 
H21 H 1.2397 0.5213 0.3431 0.047 Uiso 1 1 calc R . . 
C49 C 1.0806(3) 0.4405(3) 0.3029(2) 0.0361(8) Uani 1 1 d . . . 
C50 C 1.0028(3) 0.3898(3) 0.3310(2) 0.0392(9) Uani 1 1 d . . . 
H17 H 0.9320 0.3583 0.2904 0.047 Uiso 1 1 calc R . . 
C51 C 1.0247(3) 0.3835(3) 0.4173(2) 0.0387(9) Uani 1 1 d . . . 
C52 C 1.3241(3) 0.5302(3) 0.5111(3) 0.0511(11) Uani 1 1 d . . . 
H52A H 1.3691 0.5607 0.4796 0.077 Uiso 1 1 calc R . . 
H52B H 1.3561 0.4777 0.5240 0.077 Uiso 1 1 calc R . . 
H52C H 1.3209 0.5842 0.5701 0.077 Uiso 1 1 calc R . . 
C53 C 0.9382(4) 0.3269(3) 0.4455(3) 0.0476(10) Uani 1 1 d . . . 
H53A H 0.9679 0.3302 0.5078 0.071 Uiso 0.50 1 calc PR . . 
H53B H 0.9146 0.2547 0.4003 0.071 Uiso 0.50 1 calc PR . . 
H53C H 0.8757 0.3590 0.4469 0.071 Uiso 0.50 1 calc PR . . 
H53D H 0.8709 0.2990 0.3955 0.071 Uiso 0.50 1 calc PR . . 
H53E H 0.9242 0.3746 0.5030 0.071 Uiso 0.50 1 calc PR . . 
H53F H 0.9631 0.2703 0.4564 0.071 Uiso 0.50 1 calc PR . . 
C55 C 1.1075(3) 0.4854(3) 0.1699(2) 0.0414(9) Uani 1 1 d . . . 
C57 C 1.0456(3) 0.4884(3) 0.0809(2) 0.0361(8) Uani 1 1 d D . . 
C58 C 1.1082(3) 0.5438(3) 0.0444(2) 0.0386(8) Uani 1 1 d D . . 
H58 H 1.1835(17) 0.581(3) 0.078(2) 0.046 Uiso 1 1 d D . . 
C59 C 0.9358(3) 0.4432(3) 0.0355(2) 0.0372(8) Uani 1 1 d . . . 
C61 C 0.7607(3) 0.3506(3) 0.0305(2) 0.0441(9) Uani 1 1 d . . . 
H61A H 0.7281 0.3102 0.0613 0.066 Uiso 1 1 calc R . . 
H61B H 0.7464 0.3076 -0.0365 0.066 Uiso 1 1 calc R . . 
H61C H 0.7285 0.4103 0.0398 0.066 Uiso 1 1 calc R . . 
C70 C 0.4501(4) 0.5179(3) 0.2616(3) 0.0523(11) Uani 1 1 d . . . 
H24 H 0.3771 0.5316 0.2433 0.063 Uiso 1 1 calc R . . 
C71 C 0.6865(5) 0.1557(4) 0.1784(3) 0.0667(13) Uani 1 1 d U . . 
H3 H 0.7398 0.1452 0.1383 0.080 Uiso 1 1 calc R A 1 
N23 N 1.0569(3) 0.1430(3) 0.0968(2) 0.0457(8) Uani 1 1 d . . . 
H23 H 1.1105 0.1637 0.0750 0.055 Uiso 1 1 calc R . . 
N32 N 1.2044(3) 0.0888(2) 0.42311(19) 0.0418(8) Uani 1 1 d . . . 
H32 H 1.2267 0.0344 0.4249 0.050 Uiso 1 1 calc R . . 
N39 N 1.2489(3) 0.0778(2) 0.6080(2) 0.0418(8) Uani 1 1 d . . . 
N42 N 1.2024(3) 0.4212(2) 0.75187(19) 0.0396(7) Uani 1 1 d . . . 
N45 N 1.1545(3) 0.4276(2) 0.56621(19) 0.0431(8) Uani 1 1 d . . . 
H45 H 1.1533 0.4816 0.6158 0.052 Uiso 1 1 calc R . . 
N54 N 1.0473(3) 0.4457(2) 0.21559(19) 0.0396(7) Uani 1 1 d . . . 
H54 H 0.9776 0.4193 0.1873 0.048 Uiso 1 1 calc R . . 
O3 O 0.8172(2) 0.2098(2) -0.33190(17) 0.0469(7) Uani 1 1 d . . . 
O5 O 0.9915(3) 0.2886(3) -0.2802(2) 0.0761(11) Uani 1 1 d . . . 
O11 O 0.7327(2) 0.1163(2) -0.23815(17) 0.0454(7) Uani 1 1 d . . . 
O16 O 1.1339(2) 0.2645(2) 0.01975(17) 0.0465(7) Uani 1 1 d . . . 
O22 O 0.8719(3) 0.1038(3) 0.0681(2) 0.0583(8) Uani 1 1 d . . . 
O40 O 1.2379(3) -0.0037(2) 0.53814(19) 0.0552(8) Uani 1 1 d . . . 
O41 O 1.2776(2) 0.0840(2) 0.68794(17) 0.0466(7) Uani 1 1 d . . . 
O43 O 1.2228(2) 0.4107(2) 0.82567(16) 0.0439(7) Uani 1 1 d . . . 
O44 O 1.1805(3) 0.5014(2) 0.74879(17) 0.0489(7) Uani 1 1 d . . . 
O56 O 1.2065(2) 0.5222(2) 0.19902(18) 0.0515(7) Uani 1 1 d . . . 
O60 O 0.8757(2) 0.38519(19) 0.06993(16) 0.0395(6) Uani 1 1 d . . . 
Cl1 Cl 0.43007(12) 0.39895(10) 0.27000(10) 0.0819(4) Uani 1 1 d . . . 
Cl2 Cl 0.52118(12) 0.51599(11) 0.17563(9) 0.0787(4) Uani 1 1 d . . . 
Cl3 Cl 0.52184(9) 0.61743(9) 0.37012(7) 0.0579(3) Uani 1 1 d . . . 
Cl4 Cl 0.68735(12) 0.28545(9) 0.23660(9) 0.0768(4) Uani 1 1 d . B . 
Cl5A Cl 0.5437(4) 0.0901(5) 0.1097(4) 0.0999(16) Uani 0.50 1 d PU B 1 
Cl5B Cl 0.5860(5) 0.1011(4) 0.0792(3) 0.0957(15) Uani 0.50 1 d PU B 2 
Cl6 Cl 0.70340(12) 0.09542(10) 0.25501(10) 0.0795(4) Uani 1 1 d . B . 
 
 
_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 C2 1.496(6) . ? 
C2 O3 1.458(4) . ? 
C4 O5 1.194(5) . ? 
C4 O3 1.323(4) . ? 
C4 C5 1.496(5) . ? 
C5 C6 1.390(5) . ? 
C5 C10 1.403(5) . ? 
C6 O11 1.361(4) . ? 
C6 C7 1.397(5) . ? 
C7 C8 1.398(5) . ? 
C8 C9 1.383(5) . ? 
C8 C21 1.507(5) . ? 
C9 C10 1.388(5) . ? 
C9 O16 1.390(4) . ? 
C12 O11 1.427(5) . ? 
C12 C13 1.527(5) . ? 
C13 C14 1.513(6) . ? 
C13 C15 1.519(6) . ? 
C17 O16 1.436(5) . ? 
C17 C18 1.494(6) . ? 
C18 C20 1.530(7) . ? 
C18 C19 1.533(6) . ? 
C21 O22 1.224(5) . ? 
C21 N23 1.359(5) . ? 
C24 C29 1.380(5) . ? 
C24 C25 1.392(6) . ? 
C24 N23 1.413(4) . ? 
C25 C26 1.391(5) . ? 
C26 C27 1.405(5) . ? 
C26 C30 1.495(6) . ? 
C27 C28 1.387(6) . ? 
C27 N32 1.438(4) . ? 
C28 C29 1.390(5) . ? 
C28 C31 1.508(5) . ? 
C33 N32 1.365(4) . ? 
C33 C38 1.386(5) . ? 
C33 C34 1.420(5) . ? 
C34 C35 1.387(5) . ? 
C34 N39 1.433(4) . ? 
C35 C36 1.370(5) . ? 
C36 C37 1.426(4) . ? 
C36 N42 1.438(4) . ? 
C37 N45 1.347(4) . ? 
C37 C38 1.396(5) . ? 
C46 C47 1.374(5) . ? 
C46 C51 1.399(5) . ? 
C46 N45 1.449(4) . ? 
C47 C48 1.400(5) . ? 
C47 C52 1.515(5) . ? 
C48 C49 1.398(5) . ? 
C49 C50 1.377(5) . ? 
C49 N54 1.417(4) . ? 
C50 C51 1.394(5) . ? 
C51 C53 1.502(6) . ? 
C55 O56 1.230(5) . ? 
C55 N54 1.348(5) . ? 
C55 C57 1.521(5) . ? 
C57 C58 1.388(5) . ? 
C57 C59 1.395(5) . ? 
C58 C59 1.392(4) 2_765 ? 
C59 O60 1.370(4) . ? 
C59 C58 1.392(4) 2_765 ? 
C61 O60 1.428(5) . ? 
C70 Cl1 1.751(5) . ? 
C70 Cl3 1.758(4) . ? 
C70 Cl2 1.759(5) . ? 
C71 Cl5B 1.687(7) . ? 
C71 Cl4 1.742(5) . ? 
C71 Cl6 1.745(5) . ? 
C71 Cl5A 1.859(7) . ? 
N39 O41 1.229(4) . ? 
N39 O40 1.244(4) . ? 
N42 O43 1.230(3) . ? 
N42 O44 1.244(4) . ? 
 
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 
O3 C2 C1 108.0(3) . . ? 
O5 C4 O3 121.9(4) . . ? 
O5 C4 C5 122.2(3) . . ? 
O3 C4 C5 115.9(4) . . ? 
C6 C5 C10 119.3(3) . . ? 
C6 C5 C4 126.4(3) . . ? 
C10 C5 C4 114.2(3) . . ? 
O11 C6 C5 119.0(3) . . ? 
O11 C6 C7 121.7(4) . . ? 
C5 C6 C7 119.2(3) . . ? 
C6 C7 C8 121.2(4) . . ? 
C9 C8 C7 119.2(3) . . ? 
C9 C8 C21 126.6(3) . . ? 
C7 C8 C21 114.2(3) . . ? 
C8 C9 C10 120.1(3) . . ? 
C8 C9 O16 118.0(3) . . ? 
C10 C9 O16 121.9(4) . . ? 
C9 C10 C5 120.9(4) . . ? 
O11 C12 C13 107.0(3) . . ? 
C14 C13 C15 111.9(4) . . ? 
C14 C13 C12 110.9(3) . . ? 
C15 C13 C12 110.8(4) . . ? 
O16 C17 C18 113.0(3) . . ? 
C17 C18 C20 108.9(4) . . ? 
C17 C18 C19 111.6(4) . . ? 
C20 C18 C19 111.2(4) . . ? 
O22 C21 N23 123.0(3) . . ? 
O22 C21 C8 121.7(3) . . ? 
N23 C21 C8 115.3(4) . . ? 
C29 C24 C25 120.3(3) . . ? 
C29 C24 N23 116.4(4) . . ? 
C25 C24 N23 123.3(3) . . ? 
C26 C25 C24 119.5(4) . . ? 
C25 C26 C27 118.8(4) . . ? 
C25 C26 C30 120.0(4) . . ? 
C27 C26 C30 121.1(3) . . ? 
C28 C27 C26 122.3(3) . . ? 
C28 C27 N32 119.4(3) . . ? 
C26 C27 N32 118.1(4) . . ? 
C27 C28 C29 117.2(4) . . ? 
C27 C28 C31 122.7(3) . . ? 
C29 C28 C31 120.0(4) . . ? 
C24 C29 C28 121.9(4) . . ? 
N32 C33 C38 119.1(3) . . ? 
N32 C33 C34 124.2(3) . . ? 
C38 C33 C34 116.7(3) . . ? 
C35 C34 C33 120.6(3) . . ? 
C35 C34 N39 116.4(3) . . ? 
C33 C34 N39 123.0(3) . . ? 
C36 C35 C34 121.0(3) . . ? 
C35 C36 C37 120.9(3) . . ? 
C35 C36 N42 116.8(3) . . ? 
C37 C36 N42 122.4(3) . . ? 
N45 C37 C38 119.5(3) . . ? 
N45 C37 C36 124.1(3) . . ? 
C38 C37 C36 116.4(3) . . ? 
C33 C38 C37 124.5(3) . . ? 
C47 C46 C51 122.0(3) . . ? 
C47 C46 N45 119.3(3) . . ? 
C51 C46 N45 118.7(3) . . ? 
C46 C47 C48 119.4(3) . . ? 
C46 C47 C52 121.7(3) . . ? 
C48 C47 C52 118.9(4) . . ? 
C49 C48 C47 119.7(4) . . ? 
C50 C49 C48 119.5(3) . . ? 
C50 C49 N54 116.8(3) . . ? 
C48 C49 N54 123.7(3) . . ? 
C49 C50 C51 122.0(3) . . ? 
C50 C51 C46 117.3(4) . . ? 
C50 C51 C53 120.7(3) . . ? 
C46 C51 C53 122.0(3) . . ? 
O56 C55 N54 123.3(3) . . ? 
O56 C55 C57 120.3(4) . . ? 
N54 C55 C57 116.3(3) . . ? 
C58 C57 C59 119.0(3) . . ? 
C58 C57 C55 114.0(3) . . ? 
C59 C57 C55 127.0(3) . . ? 
C57 C58 C59 121.9(4) . 2_765 ? 
O60 C59 C57 118.6(3) . . ? 
O60 C59 C58 122.3(3) . 2_765 ? 
C57 C59 C58 119.1(3) . 2_765 ? 
Cl1 C70 Cl3 110.4(2) . . ? 
Cl1 C70 Cl2 110.8(3) . . ? 
Cl3 C70 Cl2 110.1(3) . . ? 
Cl5B C71 Cl4 109.8(3) . . ? 
Cl5B C71 Cl6 120.6(4) . . ? 
Cl4 C71 Cl6 111.9(3) . . ? 
Cl5B C71 Cl5A 26.2(2) . . ? 
Cl4 C71 Cl5A 106.1(3) . . ? 
Cl6 C71 Cl5A 101.1(3) . . ? 
C21 N23 C24 129.7(4) . . ? 
C33 N32 C27 119.5(3) . . ? 
O41 N39 O40 121.9(3) . . ? 
O41 N39 C34 119.6(3) . . ? 
O40 N39 C34 118.4(3) . . ? 
O43 N42 O44 122.0(3) . . ? 
O43 N42 C36 119.3(3) . . ? 
O44 N42 C36 118.7(3) . . ? 
C37 N45 C46 123.0(3) . . ? 
C55 N54 C49 128.9(3) . . ? 
C4 O3 C2 115.1(3) . . ? 
C6 O11 C12 119.2(3) . . ? 
C9 O16 C17 120.6(3) . . ? 
C59 O60 C61 118.0(3) . . ? 
 
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 
O5 C4 C5 C6 -180.0(4) . . . . ? 
O3 C4 C5 C6 0.1(6) . . . . ? 
O5 C4 C5 C10 2.2(6) . . . . ? 
O3 C4 C5 C10 -177.7(3) . . . . ? 
C10 C5 C6 O11 179.6(3) . . . . ? 
C4 C5 C6 O11 2.0(6) . . . . ? 
C10 C5 C6 C7 -1.5(5) . . . . ? 
C4 C5 C6 C7 -179.2(3) . . . . ? 
O11 C6 C7 C8 -179.0(3) . . . . ? 
C5 C6 C7 C8 2.3(6) . . . . ? 
C6 C7 C8 C9 -1.3(6) . . . . ? 
C6 C7 C8 C21 179.3(3) . . . . ? 
C7 C8 C9 C10 -0.3(6) . . . . ? 
C21 C8 C9 C10 179.0(4) . . . . ? 
C7 C8 C9 O16 176.3(3) . . . . ? 
C21 C8 C9 O16 -4.4(6) . . . . ? 
C8 C9 C10 C5 1.0(6) . . . . ? 
O16 C9 C10 C5 -175.5(3) . . . . ? 
C6 C5 C10 C9 0.0(6) . . . . ? 
C4 C5 C10 C9 177.9(3) . . . . ? 
O11 C12 C13 C14 -61.8(4) . . . . ? 
O11 C12 C13 C15 63.1(4) . . . . ? 
O16 C17 C18 C20 -176.4(3) . . . . ? 
O16 C17 C18 C19 -53.2(5) . . . . ? 
C9 C8 C21 O22 163.9(4) . . . . ? 
C7 C8 C21 O22 -16.8(5) . . . . ? 
C9 C8 C21 N23 -17.9(6) . . . . ? 
C7 C8 C21 N23 161.4(3) . . . . ? 
C29 C24 C25 C26 0.8(5) . . . . ? 
N23 C24 C25 C26 -178.9(3) . . . . ? 
C24 C25 C26 C27 0.6(5) . . . . ? 
C24 C25 C26 C30 176.9(3) . . . . ? 
C25 C26 C27 C28 -1.2(5) . . . . ? 
C30 C26 C27 C28 -177.5(3) . . . . ? 
C25 C26 C27 N32 173.0(3) . . . . ? 
C30 C26 C27 N32 -3.3(5) . . . . ? 
C26 C27 C28 C29 0.4(5) . . . . ? 
N32 C27 C28 C29 -173.7(3) . . . . ? 
C26 C27 C28 C31 175.8(3) . . . . ? 
N32 C27 C28 C31 1.7(5) . . . . ? 
C25 C24 C29 C28 -1.7(6) . . . . ? 
N23 C24 C29 C28 178.0(3) . . . . ? 
C27 C28 C29 C24 1.1(5) . . . . ? 
C31 C28 C29 C24 -174.5(4) . . . . ? 
N32 C33 C34 C35 179.2(4) . . . . ? 
C38 C33 C34 C35 0.0(6) . . . . ? 
N32 C33 C34 N39 -2.4(6) . . . . ? 
C38 C33 C34 N39 178.3(4) . . . . ? 
C33 C34 C35 C36 0.3(6) . . . . ? 
N39 C34 C35 C36 -178.2(3) . . . . ? 
C34 C35 C36 C37 0.1(6) . . . . ? 
C34 C35 C36 N42 178.5(3) . . . . ? 
C35 C36 C37 N45 178.9(4) . . . . ? 
N42 C36 C37 N45 0.6(6) . . . . ? 
C35 C36 C37 C38 -0.6(6) . . . . ? 
N42 C36 C37 C38 -179.0(4) . . . . ? 
N32 C33 C38 C37 -179.9(4) . . . . ? 
C34 C33 C38 C37 -0.6(6) . . . . ? 
N45 C37 C38 C33 -178.7(4) . . . . ? 
C36 C37 C38 C33 0.9(6) . . . . ? 
C51 C46 C47 C48 2.5(5) . . . . ? 
N45 C46 C47 C48 -179.0(3) . . . . ? 
C51 C46 C47 C52 -178.1(3) . . . . ? 
N45 C46 C47 C52 0.4(5) . . . . ? 
C46 C47 C48 C49 -1.3(5) . . . . ? 
C52 C47 C48 C49 179.4(3) . . . . ? 
C47 C48 C49 C50 -0.2(5) . . . . ? 
C47 C48 C49 N54 177.4(3) . . . . ? 
C48 C49 C50 C51 0.5(5) . . . . ? 
N54 C49 C50 C51 -177.3(3) . . . . ? 
C49 C50 C51 C46 0.7(5) . . . . ? 
C49 C50 C51 C53 -179.5(3) . . . . ? 
C47 C46 C51 C50 -2.2(5) . . . . ? 
N45 C46 C51 C50 179.3(3) . . . . ? 
C47 C46 C51 C53 178.0(3) . . . . ? 
N45 C46 C51 C53 -0.6(5) . . . . ? 
O56 C55 C57 C58 -6.1(5) . . . . ? 
N54 C55 C57 C58 170.7(3) . . . . ? 
O56 C55 C57 C59 174.6(4) . . . . ? 
N54 C55 C57 C59 -8.5(5) . . . . ? 
C59 C57 C58 C59 1.0(6) . . . 2_765 ? 
C55 C57 C58 C59 -178.3(3) . . . 2_765 ? 
C58 C57 C59 O60 177.5(3) . . . . ? 
C55 C57 C59 O60 -3.3(5) . . . . ? 
C58 C57 C59 C58 -0.9(6) . . . 2_765 ? 
C55 C57 C59 C58 178.3(3) . . . 2_765 ? 
O22 C21 N23 C24 -3.0(6) . . . . ? 
C8 C21 N23 C24 178.8(4) . . . . ? 
C29 C24 N23 C21 -166.7(4) . . . . ? 
C25 C24 N23 C21 13.0(6) . . . . ? 
C38 C33 N32 C27 -7.9(6) . . . . ? 
C34 C33 N32 C27 172.8(4) . . . . ? 
C28 C27 N32 C33 84.7(5) . . . . ? 
C26 C27 N32 C33 -89.6(4) . . . . ? 
C35 C34 N39 O41 -8.0(5) . . . . ? 
C33 C34 N39 O41 173.6(4) . . . . ? 
C35 C34 N39 O40 171.9(4) . . . . ? 
C33 C34 N39 O40 -6.6(6) . . . . ? 
C35 C36 N42 O43 0.8(5) . . . . ? 
C37 C36 N42 O43 179.2(3) . . . . ? 
C35 C36 N42 O44 -179.1(3) . . . . ? 
C37 C36 N42 O44 -0.7(6) . . . . ? 
C38 C37 N45 C46 0.0(6) . . . . ? 
C36 C37 N45 C46 -179.6(4) . . . . ? 
C47 C46 N45 C37 -98.5(4) . . . . ? 
C51 C46 N45 C37 80.1(5) . . . . ? 
O56 C55 N54 C49 2.2(6) . . . . ? 
C57 C55 N54 C49 -174.5(3) . . . . ? 
C50 C49 N54 C55 -176.3(3) . . . . ? 
C48 C49 N54 C55 6.1(6) . . . . ? 
O5 C4 O3 C2 -1.5(6) . . . . ? 
C5 C4 O3 C2 178.4(3) . . . . ? 
C1 C2 O3 C4 -167.0(3) . . . . ? 
C5 C6 O11 C12 -161.6(3) . . . . ? 
C7 C6 O11 C12 19.6(5) . . . . ? 
C13 C12 O11 C6 150.7(3) . . . . ? 
C8 C9 O16 C17 167.3(3) . . . . ? 
C10 C9 O16 C17 -16.1(5) . . . . ? 
C18 C17 O16 C9 -73.9(4) . . . . ? 
C57 C59 O60 C61 172.0(3) . . . . ? 
C58 C59 O60 C61 -9.7(5) 2_765 . . . ? 
 
_diffrn_measured_fraction_theta_max    0.885 
_diffrn_reflns_theta_full              72.76 
_diffrn_measured_fraction_theta_full   0.885 
_refine_diff_density_max    0.502 
_refine_diff_density_min   -0.632 
_refine_diff_density_rms    0.095 
