# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 1121/12

data_s93 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 sodium p-tert-butyl[25,26,27-28-tetrakis(2-pyridylmethyl)oxy]    
 calix(4)arene monoacetonitrile perchlorate 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C70 H79 Cl N5 Na O8' 
_chemical_formula_weight          1176.82 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 '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' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Na'  'Na'   0.1353   0.1239 
 '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            tetragonal 
_symmetry_space_group_name_H-M    P4cc
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'y, -x, z' 
 '-x, y, z+1/2' 
 '-x, -y, z' 
 '-y, -x, z+1/2' 
 '-y, x, z' 
 'x, -y, z+1/2' 
 'y, x, z+1/2' 
 
_cell_length_a                    21.791(2) 
_cell_length_b                    21.791(2) 
_cell_length_c                    26.958(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      12801(2) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       13.4 
_cell_measurement_theta_max       31.12
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.27 
_exptl_crystal_size_mid           0.27 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.221 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              5008 
_exptl_absorpt_coefficient_mu     1.064 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.758 
_exptl_absorpt_correction_T_max   0.856 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Enraf-Nonius CAD4' 
_diffrn_measurement_method        omega-2*theta-scan 
_diffrn_standards_number          1 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   30 
_diffrn_standards_decay_%         1 
_diffrn_reflns_number             4505 
_diffrn_reflns_av_R_equivalents   0.108 
_diffrn_reflns_av_sigmaI/netI     0.0233 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          2.03 
_diffrn_reflns_theta_max          60.02 
_reflns_number_total              4505 
_reflns_number_observed           2777 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'Enraf-Nonius CAD4' 
_computing_cell_refinement        'Enraf-Nonius CAD4' 
_computing_data_reduction         'SDP (Frenz, 1983)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'ORTEP (Johnson, 1965)' 
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)'
 
_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very
negative F^2^ 
 or flagged by the user for potential systematic errors. 
Weighted R-factors wR and all goodnesses of fit S are based on
F^2^, 
conventional R-factors R are based on F, with F set to zero for
negative F^2^. 
The observed criterion of F^2^ > 2sigma(F^2^) is used only for
calculating
_R_factor_obs etc. and is not relevant to the choice of
reflections for 
refinement. R-factors based on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.2344P)^2^+5.4326P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.18(10) 
_refine_ls_number_reflns          4505 
_refine_ls_number_parameters      645 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.1370 
_refine_ls_R_factor_obs           0.1029 
_refine_ls_wR_factor_all          0.3382 
_refine_ls_wR_factor_obs          0.2940 
_refine_ls_goodness_of_fit_all    1.067 
_refine_ls_goodness_of_fit_obs    1.214 
_refine_ls_restrained_S_all       1.104 
_refine_ls_restrained_S_obs       1.272 
_refine_ls_shift/esd_max          2.722 
_refine_ls_shift/esd_mean         0.161 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group
NAA Na 0.0000 0.0000 0.1070 0.063(2) Uani 1 d S . 
O1A O 0.0763(3) 0.0683(3) 0.1447(4) 0.057(2) Uani 1 d . . 
C1A C 0.0911(3) 0.0838(3) 0.1923(4) 0.050(3) Uani 1 d G . 
C2A C 0.1394(3) 0.0525(3) 0.2158(5) 0.061(3) Uani 1 d G . 
C3A C 0.1601(3) 0.0719(3) 0.2625(5) 0.065(3) Uani 1 d G . 
H3A H 0.1922(4) 0.0512(5) 0.2780(5) 0.077 Uiso 1 calc R . 
C4A C 0.1326(3) 0.1224(3) 0.2859(5) 0.065(3) Uani 1 d G . 
C5A C 0.0843(3) 0.1537(3) 0.2624(5) 0.060(3) Uani 1 d G . 
H5A H 0.0661(5) 0.1872(4) 0.2779(5) 0.072 Uiso 1 calc R . 
C6A C 0.0636(3) 0.1344(3) 0.2157(5) 0.055(3) Uani 1 d G . 
C7A C 0.1612(4) 0.1506(5) 0.3349(5) 0.094(4) Uani 1 d G . 
C8A C 0.1586(8) 0.1018(5) 0.3712(5) 0.201(13) Uani 1 d G . 
C9A C 0.1296(6) 0.2040(6) 0.3540(5) 0.141(8) Uani 1 d G . 
C10A C 0.2246(4) 0.1660(7) 0.3251(6) 0.219(14) Uani 1 d G . 
C11A C 0.1067(7) 0.1068(6) 0.1110(6) 0.077(4) Uani 1 d . . 
H11A H 0.1420(7) 0.1246(6) 0.1276(6) 0.092 Uiso 1 calc R . 
H11B H 0.0794(7) 0.1402(6) 0.1022(6) 0.092 Uiso 1 calc R . 
N1A N 0.1000(11) 0.0246(7) 0.0539(6) 0.171(9) Uani 1 d . . 
C12A C 0.1279(6) 0.0765(7) 0.0647(6) 0.082(4) Uani 1 d . . 
C13A C 0.1706(8) 0.1074(10) 0.0343(8) 0.125(6) Uani 1 d . . 
H13A H 0.1874(8) 0.1450(10) 0.0431(8) 0.150 Uiso 1 calc R . 
C14A C 0.1859(8) 0.0779(10) -0.0098(6) 0.188(13) Uani 1 d G . 
H14A H 0.2155(9) 0.0945(12) -0.0307(6) 0.226 Uiso 1 calc R . 
C15A C 0.1573(9) 0.0249(9) -0.0218(6) 0.224(19) Uani 1 d G . 
H15A H 0.1659(10) 0.0056(10) -0.0518(6) 0.269 Uiso 1 calc R . 
C16A C 0.1160(10) -0.0001(8) 0.0098(6) 0.408(35) Uani 1 d G . 
H16A H 0.0975(13) -0.0368(9) 0.0005(6) 0.489 Uiso 1 calc R . 
CA C 0.0045(4) 0.1642(4) 0.1940(6) 0.058(3) Uani 1 d . . 
HA1 H 0.0060(4) 0.2081(4) 0.1998(6) 0.069 Uiso 1 calc R . 
HA2 H 0.0038(4) 0.1576(4) 0.1584(6) 0.069 Uiso 1 calc R . 
C17A C 0.0000 0.0000 0.2959(15) 0.114(10) Uiso 1 d SD . 
C18A C 0.0000 0.0000 0.3484(17) 0.504(70) Uiso 1 d SD . 
N2A N 0.0000 0.0000 0.3912(19) 1.340(331) Uiso 1 d SD . 
NAB Na -0.5000 0.5000 0.1033(5) 0.084(3) Uani 1 d S . 
O1B O -0.4319(4) 0.4231(3) 0.1405(5) 0.064(2) Uani 1 d . . 
C1B C -0.4167(3) 0.4084(3) 0.1883(5) 0.050(3) Uani 1 d G . 
C2B C -0.4487(3) 0.3617(3) 0.2121(5) 0.064(3) Uani 1 d G . 
C3B C -0.4304(3) 0.3419(3) 0.2589(5) 0.062(3) Uani 1 d G . 
H3B H -0.4518(5) 0.3106(4) 0.2747(6) 0.074 Uiso 1 calc R . 
C4B C -0.3801(3) 0.3690(3) 0.2819(5) 0.077(3) Uani 1 d G . 
C5B C -0.3481(3) 0.4158(3) 0.2581(5) 0.055(3) Uani 1 d G . 
H5B H -0.3145(4) 0.4339(5) 0.2735(5) 0.066 Uiso 1 calc R . 
C6B C -0.3664(3) 0.4355(3) 0.2114(5) 0.051(3) Uani 1 d G . 
C7B C -0.3532(5) 0.3434(5) 0.3336(5) 0.093(5) Uani 1 d G . 
C8B C -0.3998(6) 0.3546(10) 0.3685(6) 0.324(31) Uani 1 d G . 
C9B C -0.2984(7) 0.3706(7) 0.3498(6) 0.181(13) Uani 1 d G . 
C10B C -0.3447(9) 0.2799(5) 0.3284(6) 0.300(24) Uani 1 d G . 
C11B C -0.3925(7) 0.3901(8) 0.1064(6) 0.093(4) Uani 1 d . . 
H11C H -0.3612(7) 0.4177(8) 0.0938(6) 0.111 Uiso 1 calc R . 
H11D H -0.3720(7) 0.3571(8) 0.1240(6) 0.111 Uiso 1 calc R . 
N1B N -0.4761(8) 0.3984(11) 0.0496(7) 0.164(8) Uani 1 d . . 
C12B C -0.4270(8) 0.3643(6) 0.0645(7) 0.094(5) Uani 1 d . . 
C13B C -0.4006(19) 0.3209(10) 0.0360(9) 0.244(18) Uani 1 d . . 
H13B H -0.3628(19) 0.3041(10) 0.0446(9) 0.293 Uiso 1 calc R . 
C14B C -0.4305(11) 0.3019(9) -0.0060(7) 0.251(19) Uani 1 d G . 
H14B H -0.4165(14) 0.2683(10) -0.0239(7) 0.301 Uiso 1 calc R . 
C15B C -0.4801(9) 0.3330(10) -0.0205(7) 0.258(26) Uani 1 d G . 
H15B H -0.4995(10) 0.3229(11) -0.0501(7) 0.309 Uiso 1 calc R . 
C16B C -0.5019(7) 0.3785(12) 0.0075(6) 0.437(37) Uani 1 d G . 
H16B H -0.5377(8) 0.3979(15) -0.0030(7) 0.525 Uiso 1 calc R . 
CB C -0.3360(4) 0.4936(5) 0.1885(6) 0.059(3) Uani 1 d . . 
HB1 H -0.2920(4) 0.4920(5) 0.1936(6) 0.071 Uiso 1 calc R . 
HB2 H -0.3436(4) 0.4945(5) 0.1530(6) 0.071 Uiso 1 calc R . 
C18B C -0.5000 0.5000 0.2982(19) 0.159(16) Uiso 1 d SD . 
C19B C -0.5000 0.5000 0.3520(21) 0.627(99) Uiso 1 d SD . 
N2B N -0.5000 0.5000 0.3951(23) 2.000(674) Uiso 1 d SD . 
NAC Na 0.0000 0.5000 0.3918(4) 0.081(2) Uani 1 d S . 
O1C O -0.0785(3) 0.5659(3) 0.3538(5) 0.058(2) Uani 1 d . . 
C1C C -0.0922(3) 0.5825(3) 0.3043(5) 0.058(3) Uani 1 d G . 
C2C C -0.1404(3) 0.5540(3) 0.2803(5) 0.044(2) Uani 1 d G . 
C3C C -0.1621(3) 0.5772(3) 0.2360(5) 0.054(3) Uani 1 d G . 
H3C H -0.1945(4) 0.5580(4) 0.2198(5) 0.065 Uiso 1 calc R . 
C4C C -0.1354(3) 0.6289(3) 0.2155(5) 0.051(3) Uani 1 d G . 
C5C C -0.0872(3) 0.6574(3) 0.2395(5) 0.060(3) Uani 1 d G . 
H5C H -0.0693(4) 0.6922(4) 0.2257(5) 0.072 Uiso 1 calc R . 
C6C C -0.0656(3) 0.6342(3) 0.2839(5) 0.058(3) Uani 1 d G . 
C7C C -0.1664(4) 0.6547(3) 0.1680(5) 0.063(3) Uani 1 d G . 
C8C C -0.1621(6) 0.6063(4) 0.1254(5) 0.196(13) Uani 1 d G . 
C9C C -0.1315(4) 0.7142(4) 0.1524(5) 0.119(6) Uani 1 d G . 
C10C C -0.2352(3) 0.6704(5) 0.1780(5) 0.138(8) Uani 1 d G . 
C11C C -0.1151(5) 0.5978(5) 0.3905(7) 0.073(4) Uani 1 d . . 
H11E H -0.1554(5) 0.6057(5) 0.3766(7) 0.087 Uiso 1 calc R . 
H11F H -0.0961(5) 0.6371(5) 0.3973(7) 0.087 Uiso 1 calc R . 
N1C N -0.0809(4) 0.5235(4) 0.4523(6) 0.077(3) Uani 1 d . . 
C12C C -0.1225(4) 0.5645(5) 0.4373(6) 0.058(3) Uani 1 d . . 
C13C C -0.1739(6) 0.5773(6) 0.4649(6) 0.080(4) Uani 1 d . . 
H13C H -0.2043(6) 0.6036(6) 0.4532(6) 0.097 Uiso 1 calc R . 
C14C C -0.1782(5) 0.5504(6) 0.5091(5) 0.127(6) Uani 1 d G . 
H14C H -0.2107(6) 0.5606(7) 0.5298(6) 0.152 Uiso 1 calc R . 
C15C C -0.1369(5) 0.5093(5) 0.5243(5) 0.139(7) Uani 1 d G . 
H15C H -0.1416(5) 0.4901(5) 0.5549(6) 0.167 Uiso 1 calc R . 
C16C C -0.0887(5) 0.4956(5) 0.4957(5) 0.083(4) Uani 1 d G . 
H16C H -0.0604(6) 0.4665(6) 0.5062(6) 0.099 Uiso 1 calc R . 
CC C -0.0080(4) 0.6631(5) 0.3055(6) 0.056(3) Uani 1 d . . 
HC1 H -0.0072(4) 0.6561(5) 0.3410(6) 0.067 Uiso 1 calc R . 
HC2 H -0.0093(4) 0.7071(5) 0.3000(6) 0.067 Uiso 1 calc R . 
O1D O -0.0745(3) 0.4227(3) 0.3543(5) 0.057(2) Uani 1 d . . 
C1D C -0.0849(3) 0.4104(3) 0.3040(5) 0.053(3) Uani 1 d G . 
C2D C -0.0522(3) 0.3638(3) 0.2816(5) 0.051(3) Uani 1 d G . 
C3D C -0.0690(3) 0.3431(3) 0.2351(5) 0.057(3) Uani 1 d G . 
H3D H -0.0469(4) 0.3118(4) 0.2200(5) 0.068 Uiso 1 calc R . 
C4D C -0.1186(3) 0.3690(3) 0.2111(5) 0.058(3) Uani 1 d G . 
C5D C -0.1514(3) 0.4156(3) 0.2336(5) 0.066(3) Uani 1 d G . 
H5D H -0.1848(4) 0.4330(4) 0.2174(5) 0.079 Uiso 1 calc R . 
C6D C -0.1346(3) 0.4362(3) 0.2800(5) 0.052(3) Uani 1 d G . 
C7D C -0.1421(4) 0.3405(4) 0.1624(5) 0.072(3) Uani 1 d G . 
C8D C -0.0888(4) 0.3475(6) 0.1228(5) 0.238(19) Uani 1 d G . 
C9D C -0.2019(5) 0.3741(5) 0.1428(5) 0.132(7) Uani 1 d G . 
C10D C -0.1564(5) 0.2700(4) 0.1708(5) 0.123(6) Uani 1 d G . 
C11D C -0.1155(5) 0.3918(6) 0.3888(7) 0.076(4) Uani 1 d . . 
H11G H -0.1377(5) 0.3601(6) 0.3710(7) 0.091 Uiso 1 calc R . 
H11H H -0.1453(5) 0.4213(6) 0.4009(7) 0.091 Uiso 1 calc R . 
N1D N -0.0244(5) 0.3731(5) 0.4412(6) 0.090(3) Uani 1 d . . 
C12D C -0.0832(5) 0.3628(5) 0.4329(6) 0.069(3) Uani 1 d . . 
C13D C -0.1166(7) 0.3268(7) 0.4623(7) 0.099(5) Uani 1 d . . 
H13D H -0.1575(7) 0.3188(7) 0.4547(7) 0.119 Uiso 1 calc R . 
C14D C -0.0909(5) 0.3021(5) 0.5031(5) 0.121(6) Uani 1 d G . 
H14D H -0.1138(6) 0.2772(7) 0.5242(5) 0.145 Uiso 1 calc R . 
C15D C -0.0317(5) 0.3137(4) 0.5129(5) 0.102(5) Uani 1 d G . 
H15D H -0.0133(6) 0.2970(4) 0.5410(5) 0.123 Uiso 1 calc R . 
C16D C 0.0011(5) 0.3494(4) 0.4823(5) 0.097(5) Uani 1 d G . 
H16D H 0.0419(5) 0.3580(6) 0.4896(5) 0.116 Uiso 1 calc R . 
CD C -0.1675(4) 0.4926(4) 0.3021(6) 0.055(3) Uani 1 d G . 
HD1 H -0.1627(4) 0.4925(4) 0.3379(6) 0.066 Uiso 1 calc R . 
HD2 H -0.2110(4) 0.4903(4) 0.2947(6) 0.066 Uiso 1 calc R . 
C17C C 0.0023(8) 0.4951(17) 0.1953(8) 0.240(21) Uani 0.50 d PGD . 
C18C C 0.0028(10) 0.4948(18) 0.1528(8) 0.763(163) Uani 0.50 d PGD
. 
N2C N 0.0033(12) 0.4946(19) 0.1172(8) 0.217(19) Uani 0.50 d PGD . 
Cl Cl -0.2418(4) 0.2736(2) -0.0006(5) 0.205(4) Uani 1 d G . 
O11 O -0.2450(4) 0.2488(3) -0.0450(5) 0.320(26) Uani 1 d G . 
O12 O -0.2626(7) 0.2346(4) 0.0326(5) 0.358(22) Uani 1 d G . 
O13 O -0.1843(3) 0.2873(5) 0.0095(5) 0.366(23) Uani 1 d G . 
O14 O -0.2751(4) 0.3239(4) 0.0005(5) 0.499(36) Uani 1 d G . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
NAA 0.050(3) 0.050(3) 0.087(6) 0.000 0.000 0.000 
O1A 0.063(4) 0.050(4) 0.058(4) -0.004(4) 0.001(4) 0.006(3) 
C1A 0.037(5) 0.059(6) 0.054(6) 0.003(5) 0.009(5) -0.003(4) 
C2A 0.048(6) 0.061(6) 0.073(8) -0.013(6) 0.004(6) -0.002(5) 
C3A 0.052(6) 0.081(8) 0.060(7) -0.003(7) 0.007(6) 0.002(6) 
C4A 0.060(7) 0.071(7) 0.064(7) 0.002(6) -0.015(6) -0.005(6) 
C5A 0.064(7) 0.044(5) 0.072(7) -0.011(5) -0.009(6) 0.014(5) 
C6A 0.041(5) 0.036(5) 0.088(9) 0.006(5) 0.010(6) -0.005(4) 
C7A 0.105(12) 0.088(10) 0.089(11) -0.013(8) -0.013(9) -0.006(8) 
C8A 0.255(29) 0.265(32) 0.084(13) -0.006(17) -0.047(16)
-0.082(24) 
C9A 0.133(13) 0.177(17) 0.113(13) -0.074(13) -0.071(11) 0.101(13) 
C10A 0.105(14) 0.370(35) 0.182(21) -0.166(24) -0.040(14)
-0.039(18) 
C11A 0.093(9) 0.073(8) 0.064(7) -0.005(6) 0.004(7) -0.021(7) 
N1A 0.359(27) 0.083(9) 0.072(8) 0.005(8) 0.074(12) 0.047(13) 
C12A 0.098(9) 0.094(10) 0.053(7) 0.025(7) 0.015(7) 0.051(8) 
C13A 0.110(12) 0.176(17) 0.091(12) 0.013(12) 0.025(10) -0.036(12) 
C14A 0.164(20) 0.335(36) 0.066(10) 0.054(16) 0.065(12) 0.090(23) 
C15A 0.355(46) 0.163(24) 0.155(24) 0.005(19) 0.126(27) 0.102(27) 
C16A 0.953(99) 0.092(14) 0.179(23) 0.010(15) 0.301(41) 0.126(32) 
CA 0.042(5) 0.032(5) 0.100(9) -0.010(5) -0.006(6) -0.001(4) 
NAB 0.062(3) 0.062(3) 0.128(8) 0.000 0.000 0.000 
O1B 0.067(5) 0.060(4) 0.064(5) -0.005(4) -0.008(4) -0.021(4) 
C1B 0.050(6) 0.030(5) 0.072(7) -0.022(5) -0.002(5) -0.011(4) 
C2B 0.061(6) 0.041(6) 0.090(9) 0.000(6) -0.018(7) 0.003(5) 
C3B 0.052(6) 0.042(6) 0.092(9) 0.020(6) -0.002(6) 0.011(5) 
C4B 0.062(7) 0.078(8) 0.090(9) 0.018(7) -0.006(7) -0.007(6) 
C5B 0.027(5) 0.056(6) 0.080(8) 0.005(6) 0.002(5) 0.003(4) 
C6B 0.053(6) 0.029(5) 0.071(7) 0.003(5) 0.014(5) 0.009(4) 
C7B 0.086(10) 0.101(11) 0.091(11) 0.002(9) -0.023(9) 0.001(8) 
C8B 0.271(38) 0.586(80) 0.116(19) 0.141(31) 0.051(23) 0.227(47) 
C9B 0.196(20) 0.200(21) 0.147(17) 0.108(16) -0.113(16) -0.132(18) 
C10B 0.530(53) 0.059(10) 0.311(34) 0.032(14) -0.329(39)
-0.050(18) 
C11B 0.090(9) 0.129(12) 0.058(7) -0.005(8) -0.006(7) 0.027(9) 
N1B 0.122(12) 0.281(23) 0.090(10) -0.050(12) -0.027(9) -0.026(14) 
C12B 0.125(13) 0.078(9) 0.080(10) -0.017(8) 0.006(10) -0.007(8) 
C13B 0.523(57) 0.113(16) 0.096(15) -0.052(14) 0.014(25) 0.042(26) 
C14B 0.369(48) 0.151(23) 0.232(36) -0.122(25) 0.035(33)
-0.028(27) 
C15B 0.206(32) 0.452(67) 0.115(18) -0.152(29) 0.044(20)
-0.138(37) 
C16B 0.039(8) 1.135(112) 0.138(18) -0.230(39) 0.012(11)
-0.033(26) 
CB 0.032(5) 0.050(6) 0.095(8) -0.001(6) -0.013(5) 0.008(4) 
NAC 0.069(4) 0.076(4) 0.097(6) 0.000 0.000 0.011(3) 
O1C 0.049(4) 0.050(4) 0.076(5) -0.004(4) -0.002(4) 0.024(3) 
C1C 0.049(6) 0.046(6) 0.080(8) -0.001(6) -0.011(6) 0.005(5) 
C2C 0.033(5) 0.031(4) 0.067(7) 0.002(5) 0.006(5) 0.000(4) 
C3C 0.044(5) 0.041(5) 0.078(8) 0.003(5) -0.011(6) -0.004(4) 
C4C 0.040(5) 0.038(5) 0.074(7) 0.012(5) 0.008(5) 0.008(4) 
C5C 0.035(5) 0.055(6) 0.088(9) 0.009(6) 0.017(6) 0.005(5) 
C6C 0.075(7) 0.036(5) 0.065(7) 0.001(5) -0.010(6) -0.006(5) 
C7C 0.056(6) 0.067(7) 0.066(7) 0.011(6) -0.019(5) -0.007(5) 
C8C 0.405(42) 0.110(14) 0.074(12) 0.000(11) -0.073(18) -0.036(20) 
C9C 0.148(15) 0.081(9) 0.129(14) 0.034(10) -0.020(12) -0.019(10) 
C10C 0.049(7) 0.160(14) 0.206(19) 0.103(14) -0.033(9) -0.025(8) 
C11C 0.050(6) 0.060(7) 0.108(11) -0.016(7) 0.012(7) 0.006(5) 
N1C 0.070(6) 0.071(6) 0.091(7) -0.006(6) -0.021(5) 0.003(5) 
C12C 0.045(5) 0.049(6) 0.080(8) -0.002(6) -0.001(6) 0.014(4) 
C13C 0.075(8) 0.084(8) 0.083(9) -0.010(7) 0.003(7) 0.006(6) 
C14C 0.110(13) 0.175(18) 0.095(13) -0.016(12) 0.034(11) 0.018(12) 
C15C 0.205(20) 0.108(13) 0.104(13) 0.039(10) 0.028(14) 0.032(13) 
C16C 0.078(8) 0.111(10) 0.060(7) 0.009(8) -0.023(7) 0.013(7) 
CC 0.052(6) 0.051(6) 0.065(7) -0.026(5) 0.016(5) -0.007(5) 
O1D 0.037(3) 0.054(4) 0.079(5) -0.001(4) 0.009(4) -0.015(3) 
C1D 0.031(5) 0.062(6) 0.066(7) -0.011(6) 0.000(5) -0.010(5) 
C2D 0.036(5) 0.044(5) 0.072(7) 0.002(5) 0.026(5) -0.006(4) 
C3D 0.038(6) 0.056(6) 0.077(8) -0.004(6) 0.004(5) 0.014(4) 
C4D 0.062(6) 0.030(5) 0.083(8) 0.014(5) 0.001(6) -0.014(5) 
C5D 0.071(7) 0.048(6) 0.079(9) 0.024(6) 0.004(7) -0.005(5) 
C6D 0.050(6) 0.049(6) 0.057(7) 0.013(5) -0.003(5) -0.003(4) 
C7D 0.087(8) 0.047(6) 0.083(9) -0.013(6) 0.000(7) 0.006(6) 
C8D 0.090(12) 0.541(58) 0.085(12) -0.107(21) 0.014(10) -0.035(21) 
C9D 0.124(13) 0.157(17) 0.116(14) 0.006(12) -0.051(12) 0.005(12) 
C10D 0.137(13) 0.065(8) 0.167(16) -0.009(10) -0.028(13) -0.016(9) 
C11D 0.054(6) 0.076(7) 0.096(10) 0.012(7) 0.026(7) 0.006(6) 
N1D 0.068(7) 0.090(7) 0.113(9) 0.046(7) 0.008(7) -0.018(5) 
C12D 0.064(7) 0.063(7) 0.080(9) -0.013(7) 0.007(7) -0.018(6) 
C13D 0.088(9) 0.098(10) 0.111(12) 0.036(9) 0.009(9) -0.019(8) 
C14D 0.125(13) 0.116(12) 0.121(13) 0.055(11) -0.003(11)
-0.051(10) 
C15D 0.112(11) 0.108(11) 0.087(10) 0.026(9) -0.008(9) -0.004(9) 
C16D 0.112(10) 0.077(8) 0.101(10) 0.057(8) -0.011(9) -0.021(8) 
CD 0.039(5) 0.048(6) 0.077(7) 0.003(5) 0.005(5) 0.005(4) 
C17C 0.253(40) 0.157(31) 0.310(46) 0.000 0.000 -0.081(31) 
C18C 1.567(439) 0.640(147) 0.084(34) 0.000 0.000 -0.084(194) 
N2C 0.204(31) 0.201(36) 0.247(51) 0.000 0.000 -0.069(27) 
Cl 0.319(10) 0.106(4) 0.191(6) 0.043(4) -0.104(7) -0.074(5) 
O11 0.433(47) 0.427(49) 0.100(11) -0.050(17) 0.008(15) -0.294(45) 
O12 0.584(66) 0.254(28) 0.237(23) 0.104(22) -0.056(30) -0.098(31) 
O13 0.395(33) 0.089(10) 0.615(58) 0.015(19) -0.304(41) 0.001(15) 
O14 0.281(31) 0.353(36) 0.863(98) 0.363(54) -0.029(42) -0.142(29) 
 
_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
NAA O1A 2.452(8) . ? 
NAA O1A 2.452(8) 6 ? 
NAA O1A 2.452(8) 4 ? 
NAA O1A 2.452(8) 2 ? 
NAA N1A 2.66(2) 6 ? 
NAA N1A 2.66(2) 4 ? 
NAA N1A 2.66(2) 2 ? 
NAA N1A 2.66(2) . ? 
O1A C1A 1.366(10) . ? 
O1A C11A 1.402(14) . ? 
C1A C2A 1.403(4) . ? 
C1A C6A 1.404(4) . ? 
C2A C3A 1.404(4) . ? 
C2A CA 1.478(12) 2 ? 
C3A C4A 1.403(4) . ? 
C4A C5A 1.404(4) . ? 
C4A C7A 1.586(10) . ? 
C5A C6A 1.404(4) . ? 
C6A CA 1.556(12) . ? 
C7A C10A 1.445(2) . ? 
C7A C8A 1.446(2) . ? 
C7A C9A 1.446(2) . ? 
C11A C12A 1.49(2) . ? 
N1A C16A 1.35(2) . ? 
N1A C12A 1.32(2) . ? 
C12A C13A 1.41(2) . ? 
C13A C14A 1.39(2) . ? 
C14A C15A 1.353(2) . ? 
C15A C16A 1.353(2) . ? 
CA C2A 1.48(2) 6 ? 
C17A C18A 1.42(2) . ? 
C18A N2A 1.15(2) . ? 
NAB O1B 2.452(9) 6_565 ? 
NAB O1B 2.452(9) 2_455 ? 
NAB O1B 2.452(9) . ? 
NAB O1B 2.452(9) 4_465 ? 
NAB N1B 2.70(2) 6_565 ? 
NAB N1B 2.70(2) 4_465 ? 
NAB N1B 2.70(2) 2_455 ? 
NAB N1B 2.70(2) . ? 
O1B C1B 1.370(10) . ? 
O1B C11B 1.45(2) . ? 
C1B C2B 1.390(4) . ? 
C1B C6B 1.390(4) . ? 
C2B C3B 1.391(4) . ? 
C2B CB 1.516(12) 2_455 ? 
C3B C4B 1.391(4) . ? 
C4B C5B 1.392(4) . ? 
C4B C7B 1.611(11) . ? 
C5B C6B 1.390(4) . ? 
C6B CB 1.558(12) . ? 
C7B C10B 1.404(2) . ? 
C7B C8B 1.405(2) . ? 
C7B C9B 1.405(2) . ? 
C11B C12B 1.47(2) . ? 
N1B C12B 1.36(2) . ? 
N1B C16B 1.34(2) . ? 
C12B C13B 1.35(3) . ? 
C13B C14B 1.37(3) . ? 
C14B C15B 1.334(2) . ? 
C15B C16B 1.334(2) . ? 
CB C2B 1.52(2) 6_565 ? 
C18B C19B 1.45(2) . ? 
C19B N2B 1.16(2) . ? 
NAC O1C 2.458(8) . ? 
NAC O1C 2.458(7) 4_565 ? 
NAC N1C 2.456(13) 4_565 ? 
NAC N1C 2.456(13) . ? 
NAC O1D 2.548(8) . ? 
NAC O1D 2.548(8) 4_565 ? 
O1C C1C 1.413(10) . ? 
O1C C11C 1.447(14) . ? 
C1C C6C 1.382(4) . ? 
C1C C2C 1.382(4) . ? 
C2C C3C 1.381(4) . ? 
C2C CD 1.576(11) . ? 
C3C C4C 1.382(4) . ? 
C4C C5C 1.381(4) . ? 
C4C C7C 1.555(10) . ? 
C5C C6C 1.382(4) . ? 
C6C CC 1.519(11) . ? 
C7C C9C 1.560(2) . ? 
C7C C8C 1.561(2) . ? 
C7C C10C 1.562(2) . ? 
C11C C12C 1.47(2) . ? 
N1C C16C 1.327(14) . ? 
N1C C12C 1.336(13) . ? 
C12C C13C 1.37(2) . ? 
C13C C14C 1.33(2) . ? 
C14C C15C 1.336(2) . ? 
C15C C16C 1.337(2) . ? 
CC C2D 1.58(3) 4_565 ? 
O1D C1D 1.401(11) . ? 
O1D C11D 1.453(14) . ? 
C1D C2D 1.381(4) . ? 
C1D C6D 1.381(4) . ? 
C2D C3D 1.380(4) . ? 
C2D CC 1.575(11) 4_565 ? 
C3D C4D 1.381(4) . ? 
C4D C5D 1.381(4) . ? 
C4D C7D 1.540(11) . ? 
C5D C6D 1.380(4) . ? 
C6D CD 1.542(11) . ? 
C7D C8D 1.585(2) . ? 
C7D C9D 1.585(2) . ? 
C7D C10D 1.585(2) . ? 
C11D C12D 1.52(2) . ? 
N1D C16D 1.344(14) . ? 
N1D C12D 1.319(15) . ? 
C12D C13D 1.33(2) . ? 
C13D C14D 1.35(2) . ? 
C14D C15D 1.340(2) . ? 
C15D C16D 1.341(2) . ? 
C17C C18C 1.146(2) . ? 
C18C N2C 0.9603(15) . ? 
Cl O12 1.315(2) . ? 
Cl O11 1.315(2) . ? 
Cl O13 1.315(2) . ? 
Cl O14 1.316(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 
O1A NAA O1A 80.1(2) . 6 ? 
O1A NAA O1A 131.1(5) . 4 ? 
O1A NAA O1A 80.1(2) 6 4 ? 
O1A NAA O1A 80.1(2) . 2 ? 
O1A NAA O1A 131.1(5) 6 2 ? 
O1A NAA O1A 80.1(2) 4 2 ? 
O1A NAA N1A 82.1(4) . 6 ? 
O1A NAA N1A 63.0(4) 6 6 ? 
O1A NAA N1A 125.7(4) 4 6 ? 
O1A NAA N1A 154.1(4) 2 6 ? 
O1A NAA N1A 154.1(4) . 4 ? 
O1A NAA N1A 82.1(4) 6 4 ? 
O1A NAA N1A 63.0(4) 4 4 ? 
O1A NAA N1A 125.7(4) 2 4 ? 
N1A NAA N1A 73.2(4) 6 4 ? 
O1A NAA N1A 125.7(4) . 2 ? 
O1A NAA N1A 154.1(4) 6 2 ? 
O1A NAA N1A 82.1(4) 4 2 ? 
O1A NAA N1A 63.0(4) 2 2 ? 
N1A NAA N1A 114.9(9) 6 2 ? 
N1A NAA N1A 73.2(4) 4 2 ? 
O1A NAA N1A 63.0(4) . . ? 
O1A NAA N1A 125.7(4) 6 . ? 
O1A NAA N1A 154.1(4) 4 . ? 
O1A NAA N1A 82.1(4) 2 . ? 
N1A NAA N1A 73.2(4) 6 . ? 
N1A NAA N1A 114.9(9) 4 . ? 
N1A NAA N1A 73.2(4) 2 . ? 
C1A O1A C11A 110.4(8) . . ? 
C1A O1A NAA 134.3(6) . . ? 
C11A O1A NAA 114.6(7) . . ? 
O1A C1A C2A 118.7(5) . . ? 
O1A C1A C6A 120.9(5) . . ? 
C2A C1A C6A 119.9 . . ? 
C1A C2A C3A 120.0 . . ? 
C1A C2A CA 120.2(6) . 2 ? 
C3A C2A CA 119.4(6) . 2 ? 
C4A C3A C2A 120.0 . . ? 
C3A C4A C5A 120.0 . . ? 
C3A C4A C7A 120.6(5) . . ? 
C5A C4A C7A 118.8(5) . . ? 
C6A C5A C4A 120.0 . . ? 
C5A C6A C1A 120.1 . . ? 
C5A C6A CA 118.6(6) . . ? 
C1A C6A CA 120.8(6) . . ? 
C10A C7A C8A 109.5 . . ? 
C10A C7A C9A 109.5 . . ? 
C8A C7A C9A 109.4 . . ? 
C10A C7A C4A 108.3(5) . . ? 
C8A C7A C4A 105.2(5) . . ? 
C9A C7A C4A 114.8(5) . . ? 
O1A C11A C12A 115.2(11) . . ? 
C16A N1A C12A 114.7(17) . . ? 
C16A N1A NAA 127.2(17) . . ? 
C12A N1A NAA 115.6(9) . . ? 
C13A C12A N1A 125.9(15) . . ? 
C13A C12A C11A 118.8(15) . . ? 
N1A C12A C11A 115.0(12) . . ? 
C12A C13A C14A 115.7(18) . . ? 
C13A C14A C15A 119.3(10) . . ? 
C16A C15A C14A 120.0 . . ? 
N1A C16A C15A 124.4(12) . . ? 
C2A CA C6A 113.2(11) 6 . ? 
N2A C18A C17A 180.000(10) . . ? 
O1B NAB O1B 131.8(7) 6_565 2_455 ? 
O1B NAB O1B 80.4(3) 6_565 . ? 
O1B NAB O1B 80.4(3) 2_455 . ? 
O1B NAB O1B 80.4(3) 6_565 4_465 ? 
O1B NAB O1B 80.4(3) 2_455 4_465 ? 
O1B NAB O1B 131.8(7) . 4_465 ? 
O1B NAB N1B 62.7(4) 6_565 6_565 ? 
O1B NAB N1B 153.8(4) 2_455 6_565 ? 
O1B NAB N1B 81.6(4) . 6_565 ? 
O1B NAB N1B 125.8(4) 4_465 6_565 ? 
O1B NAB N1B 81.6(4) 6_565 4_465 ? 
O1B NAB N1B 125.8(4) 2_455 4_465 ? 
O1B NAB N1B 153.8(4) . 4_465 ? 
O1B NAB N1B 62.7(4) 4_465 4_465 ? 
N1B NAB N1B 73.2(5) 6_565 4_465 ? 
O1B NAB N1B 153.8(4) 6_565 2_455 ? 
O1B NAB N1B 62.7(4) 2_455 2_455 ? 
O1B NAB N1B 125.8(4) . 2_455 ? 
O1B NAB N1B 81.6(4) 4_465 2_455 ? 
N1B NAB N1B 115.0(10) 6_565 2_455 ? 
N1B NAB N1B 73.2(5) 4_465 2_455 ? 
O1B NAB N1B 125.8(4) 6_565 . ? 
O1B NAB N1B 81.6(4) 2_455 . ? 
O1B NAB N1B 62.7(4) . . ? 
O1B NAB N1B 153.8(4) 4_465 . ? 
N1B NAB N1B 73.2(5) 6_565 . ? 
N1B NAB N1B 115.0(10) 4_465 . ? 
N1B NAB N1B 73.2(5) 2_455 . ? 
C1B O1B C11B 109.7(8) . . ? 
C1B O1B NAB 133.7(6) . . ? 
C11B O1B NAB 116.0(8) . . ? 
O1B C1B C2B 118.9(5) . . ? 
O1B C1B C6B 120.8(5) . . ? 
C2B C1B C6B 120.0 . . ? 
C1B C2B C3B 120.0 . . ? 
C1B C2B CB 119.5(6) . 2_455 ? 
C3B C2B CB 120.3(6) . 2_455 ? 
C2B C3B C4B 120.0 . . ? 
C3B C4B C5B 120.0 . . ? 
C3B C4B C7B 121.8(6) . . ? 
C5B C4B C7B 118.0(6) . . ? 
C6B C5B C4B 120.0 . . ? 
C5B C6B C1B 120.0 . . ? 
C5B C6B CB 119.2(6) . . ? 
C1B C6B CB 120.2(6) . . ? 
C10B C7B C8B 109.4 . . ? 
C10B C7B C9B 109.5 . . ? 
C8B C7B C9B 109.4 . . ? 
C10B C7B C4B 107.7(5) . . ? 
C8B C7B C4B 104.9(5) . . ? 
C9B C7B C4B 115.7(5) . . ? 
C12B C11B O1B 111.9(12) . . ? 
C12B N1B C16B 113.8(20) . . ? 
C12B N1B NAB 116.1(10) . . ? 
C16B N1B NAB 129.8(18) . . ? 
N1B C12B C13B 123.2(21) . . ? 
N1B C12B C11B 114.9(13) . . ? 
C13B C12B C11B 119.2(22) . . ? 
C14B C13B C12B 118.7(31) . . ? 
C15B C14B C13B 118.4(15) . . ? 
C14B C15B C16B 120.0 . . ? 
N1B C16B C15B 124.8(13) . . ? 
C2B CB C6B 110.5(11) 6_565 . ? 
N2B C19B C18B 180.00(2) . . ? 
O1C NAC O1C 130.7(6) . 4_565 ? 
O1C NAC N1C 154.0(4) . 4_565 ? 
O1C NAC N1C 69.9(3) 4_565 4_565 ? 
O1C NAC N1C 69.9(3) . . ? 
O1C NAC N1C 154.0(4) 4_565 . ? 
N1C NAC N1C 96.8(6) 4_565 . ? 
O1C NAC O1D 77.2(3) . . ? 
O1C NAC O1D 83.7(3) 4_565 . ? 
N1C NAC O1D 125.7(3) 4_565 . ? 
N1C NAC O1D 86.8(3) . . ? 
O1C NAC O1D 83.7(3) . 4_565 ? 
O1C NAC O1D 77.2(3) 4_565 4_565 ? 
N1C NAC O1D 86.8(3) 4_565 4_565 ? 
N1C NAC O1D 125.7(3) . 4_565 ? 
O1D NAC O1D 133.3(6) . 4_565 ? 
C1C O1C C11C 114.0(8) . . ? 
C1C O1C NAC 133.6(5) . . ? 
C11C O1C NAC 112.2(7) . . ? 
C6C C1C C2C 120.0 . . ? 
C6C C1C O1C 119.7(5) . . ? 
C2C C1C O1C 119.1(5) . . ? 
C3C C2C C1C 120.0 . . ? 
C3C C2C CD 120.4(6) . . ? 
C1C C2C CD 119.5(6) . . ? 
C2C C3C C4C 120.0 . . ? 
C5C C4C C3C 120.0 . . ? 
C5C C4C C7C 123.6(5) . . ? 
C3C C4C C7C 116.2(5) . . ? 
C4C C5C C6C 120.0 . . ? 
C1C C6C C5C 120.0 . . ? 
C1C C6C CC 122.1(6) . . ? 
C5C C6C CC 117.5(6) . . ? 
C4C C7C C9C 108.1(3) . . ? 
C4C C7C C8C 109.6(4) . . ? 
C9C C7C C8C 109.5 . . ? 
C4C C7C C10C 110.7(4) . . ? 
C9C C7C C10C 109.5 . . ? 
C8C C7C C10C 109.4 . . ? 
O1C C11C C12C 114.4(9) . . ? 
C16C N1C C12C 119.0(11) . . ? 
C16C N1C NAC 125.5(8) . . ? 
C12C N1C NAC 115.2(9) . . ? 
C13C C12C N1C 121.8(12) . . ? 
C13C C12C C11C 117.1(10) . . ? 
N1C C12C C11C 121.1(10) . . ? 
C12C C13C C14C 116.8(12) . . ? 
C15C C14C C13C 121.6(7) . . ? 
C14C C15C C16C 120.0 . . ? 
N1C C16C C15C 120.5(6) . . ? 
C6C CC C2D 112.1(11) . 4_565 ? 
C1D O1D C11D 115.4(8) . . ? 
C1D O1D NAC 127.9(5) . . ? 
C11D O1D NAC 116.4(8) . . ? 
C2D C1D C6D 119.9 . . ? 
C2D C1D O1D 118.7(5) . . ? 
C6D C1D O1D 120.2(5) . . ? 
C3D C2D C1D 120.0 . . ? 
C3D C2D CC 118.1(6) . 4_565 ? 
C1D C2D CC 121.7(6) . 4_565 ? 
C2D C3D C4D 120.0 . . ? 
C3D C4D C5D 120.0 . . ? 
C3D C4D C7D 119.7(5) . . ? 
C5D C4D C7D 119.9(5) . . ? 
C6D C5D C4D 120.0 . . ? 
C5D C6D C1D 120.0 . . ? 
C5D C6D CD 119.2(6) . . ? 
C1D C6D CD 120.5(6) . . ? 
C4D C7D C8D 106.9(4) . . ? 
C4D C7D C9D 111.8(4) . . ? 
C8D C7D C9D 109.5 . . ? 
C4D C7D C10D 109.6(4) . . ? 
C8D C7D C10D 109.5 . . ? 
C9D C7D C10D 109.5 . . ? 
O1D C11D C12D 114.1(9) . . ? 
C16D N1D C12D 118.4(10) . . ? 
C13D C12D N1D 122.0(14) . . ? 
C13D C12D C11D 117.3(11) . . ? 
N1D C12D C11D 120.7(11) . . ? 
C12D C13D C14D 119.6(14) . . ? 
C15D C14D C13D 119.1(7) . . ? 
C14D C15D C16D 120.0 . . ? 
N1D C16D C15D 120.7(6) . . ? 
C6D CD C2C 111.0(7) . . ? 
N2C C18C C17C 180.0(52) . . ? 
O12 Cl O11 109.5 . . ? 
O12 Cl O13 109.5 . . ? 
O11 Cl O13 109.4 . . ? 
O12 Cl O14 109.5 . . ? 
O11 Cl O14 109.5 . . ? 
O13 Cl O14 109.4 . . ? 
 
_refine_diff_density_max    0.414 
_refine_diff_density_min   -0.434 
_refine_diff_density_rms    0.078