# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 188/211

#
# Article submitted to J. Chem. Soc., Perkin Trans. 2
# 'Penta ester derivatives of p-benzyl-calix[5]arene
# and p-tert-octyl-calix[5]arene: synthesis, structure and metal
# ion complexation'.
#
data_global

_publ_contact_author
;
      Pierre Thu\'ery
      CEA Saclay, SCM (CNRS URA 331)
      B\^at. 125
      91191 Gif-sur-Yvette
      France
;
_publ_contact_author_phone        '16(1)69 08 63 29'
_publ_contact_author_fax          '16(1)69 08 66 40'
_publ_contact_author_email        thuery@drecam.cea.fr
_publ_requested_journal              'J. Chem. Soc., Perkin Trans. 2'
_publ_requested_coeditor_name     ?
_publ_contact_letter                        ?
 
data_118pt 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic         ?
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C90 H90 O15' 
_chemical_formula_weight          1411.62 
_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'   0.0033   0.0016 
 '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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    'C 2/c' 
 
loop_ 
 _symmetry_equiv_pos_as_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                    38.065(2) 
_cell_length_b                    15.1021(4) 
_cell_length_c                    26.5383(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  100.147(1) 
_cell_angle_gamma                 90.00 
_cell_volume                      15017(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     44818
_cell_measurement_theta_min       2.35 
_cell_measurement_theta_max       23.24
 
_exptl_crystal_description        parallelepipedic 
_exptl_crystal_colour               colourless
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.249 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              6000 
_exptl_absorpt_coefficient_mu     0.084 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ?  
_exptl_special_details 
; 
Data collected on a diffractometer equipped with an area detector.
Crystal-detector distance fixed at 33 mm. 90 images recorded 
with 2 degrees phi steps.   
; 
 
_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Nonius Kappa-CCD' 
_diffrn_reflns_number             44818 
_diffrn_reflns_av_R_equivalents   0.129 
_diffrn_reflns_av_sigmaI/netI     0.064 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        42 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        29 
_diffrn_reflns_theta_min          2.35 
_diffrn_reflns_theta_max          23.24 
_reflns_number_total              10531 
_reflns_number_observed           6723 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'Kappa-CCD software (Nonius, 1997)' 
_computing_cell_refinement        'HKL package (Otwinowski & Minor, 1997)' 
_computing_data_reduction         'HKL package (Otwinowski & Minor, 1997)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)' 
_computing_publication_material   'SHELXTL (Bruker, 1997)' 
 
_refine_special_details 
; 
 Structure solved by direct methods. Two parts of the molecule 
 (O5-C26 and C63-C64) are disordered over two positions. All 
 non-hydrogen atoms 
 refined anisotropically, unless C63 and C64. Hydrogen atoms 
 introduced at calculated positions
 and constrained to ride their parent carbon atom with isotropic 
 displacement factors equal to 1.2 (CH, CH2) or 1.5 (CH3) 
 times that of the attached carbon.
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+90.0662P] 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     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          10383 
_refine_ls_number_parameters      970 
_refine_ls_number_restraints      23 
_refine_ls_R_factor_all           0.1485 
_refine_ls_R_factor_obs           0.0876 
_refine_ls_wR_factor_all          0.2369 
_refine_ls_wR_factor_obs          0.1751 
_refine_ls_goodness_of_fit_all    1.153 
_refine_ls_goodness_of_fit_obs    1.166 
_refine_ls_restrained_S_all       1.253 
_refine_ls_restrained_S_obs       1.182 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_mean         0.000
_refine_diff_density_max    0.545 
_refine_diff_density_min   -0.433 
_refine_diff_density_rms    0.061  
 
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 
O1 O 0.11384(9) 0.2383(2) 0.21281(13) 0.0328(9) Uani 1 d . . 
O2 O 0.11567(11) 0.3333(3) 0.0889(2) 0.0554(11) Uani 1 d . . 
O3 O 0.12023(10) 0.1940(2) 0.11707(14) 0.0417(10) Uani 1 d . . 
O4 O 0.05577(9) 0.4727(2) 0.20552(13) 0.0371(9) Uani 1 d D . 
O5A O 0.0381(2) 0.6444(5) 0.1851(5) 0.076(5) Uani 0.46(1) d PD . 
O5B O 0.0158(2) 0.6239(5) 0.2245(3) 0.067(4) Uani 0.54(1) d PD . 
O6 O -0.01358(12) 0.6085(3) 0.1421(2) 0.0678(13) Uani 1 d D . 
O7 O 0.16355(10) 0.5373(2) 0.35187(13) 0.0378(9) Uani 1 d . . 
O8 O 0.18234(14) 0.6920(4) 0.4529(2) 0.085(2) Uani 1 d . . 
O9 O 0.14074(11) 0.5865(3) 0.43409(15) 0.0547(11) Uani 1 d . . 
O10 O 0.22512(9) 0.3135(2) 0.36265(13) 0.0397(9) Uani 1 d . . 
O11 O 0.15504(13) 0.2803(4) 0.4214(2) 0.081(2) Uani 1 d . . 
O12 O 0.19663(14) 0.3861(4) 0.4356(2) 0.085(2) Uani 1 d D . 
O13 O 0.20995(9) 0.1327(2) 0.23139(13) 0.0345(9) Uani 1 d . . 
O14 O 0.23399(14) 0.1716(3) 0.1438(2) 0.0691(14) Uani 1 d . . 
O15 O 0.20527(12) 0.3005(3) 0.1366(2) 0.0574(12) Uani 1 d . . 
C1 C 0.08676(14) 0.1737(3) 0.2070(2) 0.0318(13) Uani 1 d . . 
C2 C 0.05084(13) 0.1955(3) 0.2041(2) 0.0308(12) Uani 1 d . . 
C3 C 0.02634(14) 0.1258(4) 0.1989(2) 0.0358(13) Uani 1 d . . 
H3 H 0.00222(14) 0.1388(4) 0.1965(2) 0.043 Uiso 1 calc R . 
C4 C 0.03654(15) 0.0380(4) 0.1972(2) 0.0367(13) Uani 1 d . . 
C5 C 0.07282(15) 0.0195(4) 0.2025(2) 0.0363(13) Uani 1 d . . 
H5 H 0.08019(15) -0.0392(4) 0.2026(2) 0.044 Uiso 1 calc R . 
C6 C 0.09844(14) 0.0865(3) 0.2077(2) 0.0298(12) Uani 1 d . . 
C7 C 0.11258(15) 0.3077(3) 0.1762(2) 0.0370(13) Uani 1 d . . 
H7A H 0.13145(15) 0.3495(3) 0.1887(2) 0.044 Uiso 1 calc R . 
H7B H 0.09006(15) 0.3387(3) 0.1744(2) 0.044 Uiso 1 calc R . 
C8 C 0.11628(14) 0.2810(4) 0.1226(2) 0.0367(13) Uani 1 d . . 
C9 C 0.1244(2) 0.1621(4) 0.0665(2) 0.051(2) Uani 1 d . . 
H9A H 0.1460(2) 0.1856(4) 0.0571(2) 0.061 Uiso 1 calc R . 
H9B H 0.1042(2) 0.1803(4) 0.0409(2) 0.061 Uiso 1 calc R . 
C10 C 0.1262(2) 0.0628(4) 0.0702(2) 0.066(2) Uani 1 d . . 
H10A H 0.1298(13) 0.0386(5) 0.0380(6) 0.099 Uiso 1 calc R . 
H10B H 0.1043(5) 0.0404(5) 0.0784(17) 0.099 Uiso 1 calc R . 
H10C H 0.1457(8) 0.0459(4) 0.0965(12) 0.099 Uiso 1 calc R . 
C11 C 0.0084(2) -0.0349(4) 0.1876(2) 0.0434(15) Uani 1 d . . 
H11A H 0.0191(2) -0.0906(4) 0.2002(2) 0.052 Uiso 1 calc R . 
H11B H -0.0105(2) -0.0216(4) 0.2067(2) 0.052 Uiso 1 calc R . 
C12 C -0.0075(2) -0.0445(4) 0.1317(2) 0.0425(15) Uani 1 d . . 
C13 C -0.0424(2) -0.0185(4) 0.1132(2) 0.049(2) Uani 1 d . . 
H13 H -0.0562(2) 0.0044(4) 0.1357(2) 0.058 Uiso 1 calc R . 
C14 C -0.0569(2) -0.0262(4) 0.0614(2) 0.056(2) Uani 1 d . . 
H14 H -0.0802(2) -0.0075(4) 0.0494(2) 0.068 Uiso 1 calc R . 
C15 C -0.0370(2) -0.0613(5) 0.0285(3) 0.064(2) Uani 1 d . . 
H15 H -0.0467(2) -0.0667(5) -0.0061(3) 0.077 Uiso 1 calc R . 
C16 C -0.0024(2) -0.0890(5) 0.0463(3) 0.068(2) Uani 1 d . . 
H16 H 0.0111(2) -0.1130(5) 0.0236(3) 0.082 Uiso 1 calc R . 
C17 C 0.0121(2) -0.0811(4) 0.0978(2) 0.054(2) Uani 1 d . . 
H17 H 0.0353(2) -0.1005(4) 0.1096(2) 0.065 Uiso 1 calc R . 
C18 C 0.03689(14) 0.2891(3) 0.2074(2) 0.0360(13) Uani 1 d . . 
H18A H 0.04134(14) 0.3219(3) 0.1777(2) 0.043 Uiso 1 calc R . 
H18B H 0.01124(14) 0.2863(3) 0.2056(2) 0.043 Uiso 1 calc R . 
C19 C 0.05285(13) 0.3403(3) 0.2551(2) 0.0319(13) Uani 1 d . . 
C20 C 0.06169(13) 0.4291(3) 0.2527(2) 0.0321(13) Uani 1 d . . 
C21 C 0.07901(13) 0.4754(3) 0.2955(2) 0.0334(13) Uani 1 d . . 
C22 C 0.08385(14) 0.4319(4) 0.3424(2) 0.0380(14) Uani 1 d . . 
H22 H 0.09476(14) 0.4621(4) 0.3715(2) 0.046 Uiso 1 calc R . 
C23 C 0.07299(14) 0.3449(4) 0.3473(2) 0.0360(13) Uani 1 d . . 
C24 C 0.05876(13) 0.2991(4) 0.3026(2) 0.0351(13) Uani 1 d . . 
H24 H 0.05311(13) 0.2395(4) 0.3048(2) 0.042 Uiso 1 calc R . 
C25 C 0.01939(15) 0.4901(3) 0.1834(2) 0.045(2) Uani 1 d D . 
C26A C 0.0165(4) 0.5880(6) 0.1694(11) 0.093(11) Uani 0.46(1) d PD . 
C26B C 0.0091(4) 0.5851(6) 0.1836(4) 0.053(6) Uani 0.54(1) d PD . 
C27 C -0.0229(2) 0.7031(5) 0.1374(4) 0.101(3) Uani 1 d D . 
H27A H -0.0302(2) 0.7236(5) 0.1686(4) 0.122 Uiso 1 calc R . 
H27B H -0.0022(2) 0.7372(5) 0.1323(4) 0.122 Uiso 1 calc R . 
C28 C -0.0512(3) 0.7158(6) 0.0951(4) 0.107(3) Uani 1 d . . 
H28A H -0.0580(13) 0.7770(10) 0.0931(16) 0.161 Uiso 1 calc R . 
H28B H -0.0712(7) 0.6800(35) 0.0996(13) 0.161 Uiso 1 calc R . 
H28C H -0.0433(6) 0.6989(43) 0.0640(4) 0.161 Uiso 1 calc R . 
C29 C 0.07469(15) 0.3017(4) 0.3993(2) 0.0435(15) Uani 1 d . . 
H29A H 0.08319(15) 0.2414(4) 0.3977(2) 0.052 Uiso 1 calc R . 
H29B H 0.09171(15) 0.3334(4) 0.4243(2) 0.052 Uiso 1 calc R . 
C30 C 0.03893(15) 0.3004(4) 0.4165(2) 0.0411(14) Uani 1 d . . 
C31 C 0.0245(2) 0.3769(5) 0.4335(2) 0.054(2) Uani 1 d . . 
H31 H 0.0372(2) 0.4296(5) 0.4343(2) 0.065 Uiso 1 calc R . 
C32 C -0.0083(2) 0.3766(6) 0.4493(3) 0.071(2) Uani 1 d . . 
H32 H -0.0170(2) 0.4283(6) 0.4616(3) 0.085 Uiso 1 calc R . 
C33 C -0.0276(2) 0.3011(8) 0.4469(3) 0.084(3) Uani 1 d . . 
H33 H -0.0498(2) 0.3016(8) 0.4570(3) 0.101 Uiso 1 calc R . 
C34 C -0.0150(2) 0.2245(7) 0.4300(3) 0.081(3) Uani 1 d . . 
H34 H -0.0286(2) 0.1731(7) 0.4283(3) 0.097 Uiso 1 calc R . 
C35 C 0.0188(2) 0.2236(5) 0.4149(2) 0.063(2) Uani 1 d . . 
H35 H 0.0276(2) 0.1710(5) 0.4038(2) 0.076 Uiso 1 calc R . 
C36 C 0.09502(14) 0.5664(4) 0.2907(2) 0.0386(14) Uani 1 d . . 
H36A H 0.07813(14) 0.6036(4) 0.2685(2) 0.046 Uiso 1 calc R . 
H36B H 0.10055(14) 0.5943(4) 0.3240(2) 0.046 Uiso 1 calc R . 
C37 C 0.12878(14) 0.5555(3) 0.2683(2) 0.0344(13) Uani 1 d . . 
C38 C 0.16164(15) 0.5350(3) 0.2987(2) 0.0358(13) Uani 1 d . . 
C39 C 0.19132(14) 0.5092(3) 0.2783(2) 0.0369(14) Uani 1 d . . 
C40 C 0.1873(2) 0.5078(3) 0.2248(2) 0.0403(14) Uani 1 d . . 
H40 H 0.2061(2) 0.4873(3) 0.2099(2) 0.048 Uiso 1 calc R . 
C41 C 0.15608(15) 0.5362(4) 0.1929(2) 0.0399(14) Uani 1 d . . 
C42 C 0.12721(15) 0.5589(4) 0.2157(2) 0.0392(14) Uani 1 d . . 
H42 H 0.10611(15) 0.5770(4) 0.1951(2) 0.047 Uiso 1 calc R . 
C43 C 0.1771(2) 0.6197(4) 0.3733(2) 0.045(2) Uani 1 d . . 
H43A H 0.1676(2) 0.6673(4) 0.3503(2) 0.055 Uiso 1 calc R . 
H43B H 0.2029(2) 0.6201(4) 0.3763(2) 0.055 Uiso 1 calc R . 
C44 C 0.1677(2) 0.6366(4) 0.4248(2) 0.052(2) Uani 1 d . . 
C45 C 0.1294(2) 0.6033(5) 0.4836(3) 0.072(2) Uani 1 d . . 
H45A H 0.1214(2) 0.6640(5) 0.4855(3) 0.087 Uiso 1 calc R . 
H45B H 0.1489(2) 0.5925(5) 0.5118(3) 0.087 Uiso 1 calc R . 
C46 C 0.0994(2) 0.5400(5) 0.4854(3) 0.078(2) Uani 1 d . . 
H46A H 0.0898(9) 0.5499(24) 0.5161(10) 0.117 Uiso 1 calc R . 
H46B H 0.1080(3) 0.4804(5) 0.4852(20) 0.117 Uiso 1 calc R . 
H46C H 0.0810(6) 0.5492(23) 0.4562(11) 0.117 Uiso 1 calc R . 
C47 C 0.1534(2) 0.5394(4) 0.1351(2) 0.052(2) Uani 1 d . . 
H47A H 0.1773(2) 0.5449(4) 0.1274(2) 0.063 Uiso 1 calc R . 
H47B H 0.1436(2) 0.4837(4) 0.1209(2) 0.063 Uiso 1 calc R . 
C48 C 0.1309(2) 0.6136(6) 0.1092(2) 0.070(2) Uani 1 d . . 
C49 C 0.0947(3) 0.5989(10) 0.0913(4) 0.130(5) Uani 1 d . . 
H49 H 0.0844(3) 0.5445(10) 0.0962(4) 0.156 Uiso 1 calc R . 
C50 C 0.0734(5) 0.6697(17) 0.0649(7) 0.200(12) Uani 1 d . . 
H50 H 0.0493(5) 0.6625(17) 0.0514(7) 0.241 Uiso 1 calc R . 
C51 C 0.0907(6) 0.7480(17) 0.0608(6) 0.199(12) Uani 1 d . . 
H51 H 0.0772(6) 0.7943(17) 0.0443(6) 0.239 Uiso 1 calc R . 
C52 C 0.1263(4) 0.7648(9) 0.0788(5) 0.152(6) Uani 1 d . . 
H52 H 0.1365(4) 0.8197(9) 0.0747(5) 0.182 Uiso 1 calc R . 
C53 C 0.1458(3) 0.6957(6) 0.1031(3) 0.086(3) Uani 1 d . . 
H53 H 0.1699(3) 0.7044(6) 0.1160(3) 0.103 Uiso 1 calc R . 
C54 C 0.22663(14) 0.4862(4) 0.3129(2) 0.0410(14) Uani 1 d . . 
H54A H 0.24275(14) 0.5361(4) 0.3133(2) 0.049 Uiso 1 calc R . 
H54B H 0.22222(14) 0.4783(4) 0.3475(2) 0.049 Uiso 1 calc R . 
C55 C 0.24494(14) 0.4043(4) 0.2977(2) 0.0378(14) Uani 1 d . . 
C56 C 0.24163(14) 0.3223(4) 0.3205(2) 0.0378(14) Uani 1 d . . 
C57 C 0.25838(14) 0.2463(4) 0.3056(2) 0.0358(13) Uani 1 d . . 
C58 C 0.27954(14) 0.2547(4) 0.2681(2) 0.0378(14) Uani 1 d . . 
H58 H 0.29054(14) 0.2046(4) 0.2576(2) 0.045 Uiso 1 calc R . 
C59 C 0.28464(15) 0.3357(4) 0.2459(2) 0.0403(14) Uani 1 d . . 
C60 C 0.26719(14) 0.4085(4) 0.2608(2) 0.0411(14) Uani 1 d . . 
H60 H 0.27029(14) 0.4628(4) 0.2458(2) 0.049 Uiso 1 calc R . 
C61 C 0.18701(14) 0.3206(4) 0.3552(2) 0.0393(14) Uani 1 d . . 
H61A H 0.17590(14) 0.2697(4) 0.3366(2) 0.047 Uiso 1 calc R . 
H61B H 0.17904(14) 0.3737(4) 0.3360(2) 0.047 Uiso 1 calc R . 
C62 C 0.1775(2) 0.3247(5) 0.4074(3) 0.053(2) Uani 1 d . . 
C63A C 0.1900(4) 0.4091(10) 0.4879(4) 0.117(6) Uiso 0.73(2) d PD . 
C63B C 0.1886(6) 0.3726(16) 0.4891(5) 0.047(9) Uiso 0.27(2) d PD . 
C64A C 0.2149(3) 0.3455(8) 0.5207(3) 0.099(5) Uiso 0.73(2) d PD . 
C64B C 0.2136(7) 0.4390(17) 0.5199(5) 0.075(12) Uiso 0.27(2) d PD . 
C65 C 0.30809(15) 0.3443(4) 0.2057(2) 0.0440(15) Uani 1 d . . 
H65A H 0.30532(15) 0.4038(4) 0.1919(2) 0.053 Uiso 1 calc R . 
H65B H 0.29920(15) 0.3038(4) 0.1780(2) 0.053 Uiso 1 calc R . 
C66 C 0.3477(2) 0.3268(4) 0.2226(2) 0.045(2) Uani 1 d . . 
C67 C 0.3703(2) 0.3360(4) 0.1868(3) 0.055(2) Uani 1 d . . 
H67 H 0.3608(2) 0.3537(4) 0.1537(3) 0.066 Uiso 1 calc R . 
C68 C 0.4065(2) 0.3193(4) 0.1997(3) 0.063(2) Uani 1 d . . 
H68 H 0.4212(2) 0.3276(4) 0.1756(3) 0.076 Uiso 1 calc R . 
C69 C 0.4206(2) 0.2907(4) 0.2478(3) 0.061(2) Uani 1 d . . 
H69 H 0.4448(2) 0.2769(4) 0.2559(3) 0.073 Uiso 1 calc R . 
C70 C 0.3992(2) 0.2821(4) 0.2846(3) 0.057(2) Uani 1 d . . 
H70 H 0.4089(2) 0.2643(4) 0.3177(3) 0.068 Uiso 1 calc R . 
C71 C 0.3628(2) 0.3007(4) 0.2714(3) 0.047(2) Uani 1 d . . 
H71 H 0.3484(2) 0.2953(4) 0.2961(3) 0.057 Uiso 1 calc R . 
C72 C 0.25275(14) 0.1568(4) 0.3292(2) 0.0384(14) Uani 1 d . . 
H72A H 0.26665(14) 0.1130(4) 0.3146(2) 0.046 Uiso 1 calc R . 
H72B H 0.26211(14) 0.1599(4) 0.3656(2) 0.046 Uiso 1 calc R . 
C73 C 0.21439(14) 0.1250(3) 0.3221(2) 0.0342(13) Uani 1 d . . 
C74 C 0.19380(14) 0.1159(3) 0.2738(2) 0.0324(13) Uani 1 d . . 
C75 C 0.15876(14) 0.0838(3) 0.2670(2) 0.0313(12) Uani 1 d . . 
C76 C 0.14468(14) 0.0644(3) 0.3104(2) 0.0325(13) Uani 1 d . . 
H76 H 0.12119(14) 0.0449(3) 0.3066(2) 0.039 Uiso 1 calc R . 
C77 C 0.16427(14) 0.0730(3) 0.3593(2) 0.0351(13) Uani 1 d . . 
C78 C 0.19943(14) 0.1020(4) 0.3644(2) 0.0370(13) Uani 1 d . . 
H78 H 0.21323(14) 0.1061(4) 0.3969(2) 0.044 Uiso 1 calc R . 
C79 C 0.19936(14) 0.2152(3) 0.2067(2) 0.0356(13) Uani 1 d . . 
H79A H 0.20734(14) 0.2638(3) 0.2298(2) 0.043 Uiso 1 calc R . 
H79B H 0.17354(14) 0.2178(3) 0.1979(2) 0.043 Uiso 1 calc R . 
C80 C 0.2152(2) 0.2239(4) 0.1594(2) 0.0412(14) Uani 1 d . . 
C81 C 0.2196(3) 0.3206(5) 0.0896(3) 0.097(3) Uani 1 d . . 
H81A H 0.2397(3) 0.2822(5) 0.0876(3) 0.116 Uiso 1 calc R . 
H81B H 0.2014(3) 0.3095(5) 0.0598(3) 0.116 Uiso 1 calc R . 
C82 C 0.2306(3) 0.4096(8) 0.0895(4) 0.124(4) Uani 1 d . . 
H82A H 0.2416(19) 0.4202(16) 0.0602(17) 0.186 Uiso 1 calc R . 
H82B H 0.2473(16) 0.4216(16) 0.1202(15) 0.186 Uiso 1 calc R . 
H82C H 0.2102(4) 0.4476(8) 0.0880(31) 0.186 Uiso 1 calc R . 
C83 C 0.14644(15) 0.0540(4) 0.4051(2) 0.0442(15) Uani 1 d . . 
H83A H 0.13384(15) 0.1069(4) 0.4126(2) 0.053 Uiso 1 calc R . 
H83B H 0.12878(15) 0.0079(4) 0.3957(2) 0.053 Uiso 1 calc R . 
C84 C 0.1710(2) 0.0259(4) 0.4534(2) 0.049(2) Uani 1 d . . 
C85 C 0.1824(2) 0.0864(5) 0.4920(3) 0.070(2) Uani 1 d . . 
H85 H 0.1747(2) 0.1450(5) 0.4884(3) 0.084 Uiso 1 calc R . 
C86 C 0.2058(2) 0.0590(7) 0.5372(3) 0.090(3) Uani 1 d . . 
H86 H 0.2136(2) 0.0995(7) 0.5632(3) 0.109 Uiso 1 calc R . 
C87 C 0.2166(2) -0.0271(8) 0.5420(4) 0.096(3) Uani 1 d . . 
H87 H 0.2321(2) -0.0447(8) 0.5714(4) 0.115 Uiso 1 calc R . 
C88 C 0.2051(2) -0.0882(6) 0.5049(3) 0.082(2) Uani 1 d . . 
H88 H 0.2122(2) -0.1470(6) 0.5091(3) 0.098 Uiso 1 calc R . 
C89 C 0.1826(2) -0.0610(5) 0.4606(3) 0.065(2) Uani 1 d . . 
H89 H 0.1751(2) -0.1023(5) 0.4350(3) 0.078 Uiso 1 calc R . 
C90 C 0.13775(13) 0.0637(3) 0.2143(2) 0.0319(12) Uani 1 d . . 
H90A H 0.14006(13) 0.0011(3) 0.2074(2) 0.038 Uiso 1 calc R . 
H90B H 0.14820(13) 0.0964(3) 0.1892(2) 0.038 Uiso 1 calc R . 
 
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 
O1 0.034(2) 0.034(2) 0.031(2) -0.001(2) 0.007(2) -0.003(2) 
O2 0.062(3) 0.060(3) 0.045(3) 0.017(2) 0.011(2) 0.002(2) 
O3 0.047(2) 0.045(3) 0.034(2) 0.000(2) 0.011(2) 0.001(2) 
O4 0.033(2) 0.045(2) 0.034(2) 0.001(2) 0.009(2) -0.002(2) 
O5A 0.028(7) 0.056(7) 0.135(12) 0.002(6) -0.009(7) 0.000(5) 
O5B 0.057(7) 0.057(6) 0.083(9) -0.009(5) 0.003(5) 0.016(5) 
O6 0.074(4) 0.058(3) 0.069(3) 0.008(2) 0.006(3) 0.009(2) 
O7 0.044(2) 0.037(2) 0.035(2) -0.007(2) 0.015(2) -0.006(2) 
O8 0.091(4) 0.100(4) 0.071(4) -0.051(3) 0.032(3) -0.045(3) 
O9 0.056(3) 0.070(3) 0.042(3) -0.021(2) 0.021(2) -0.018(2) 
O10 0.033(2) 0.054(2) 0.034(2) 0.000(2) 0.011(2) -0.001(2) 
O11 0.054(3) 0.133(5) 0.064(3) 0.020(3) 0.027(3) -0.007(3) 
O12 0.094(4) 0.113(4) 0.052(3) -0.034(3) 0.026(3) -0.011(3) 
O13 0.034(2) 0.035(2) 0.035(2) 0.008(2) 0.010(2) 0.004(2) 
O14 0.114(4) 0.052(3) 0.053(3) 0.018(2) 0.047(3) 0.026(3) 
O15 0.084(3) 0.046(3) 0.043(3) 0.018(2) 0.013(2) 0.010(2) 
C1 0.033(3) 0.043(3) 0.020(3) -0.002(2) 0.006(2) -0.005(3) 
C2 0.031(3) 0.033(3) 0.027(3) -0.002(2) 0.003(2) -0.003(2) 
C3 0.026(3) 0.044(4) 0.037(3) -0.006(3) 0.005(3) -0.005(3) 
C4 0.036(3) 0.045(4) 0.029(3) -0.001(3) 0.006(3) -0.003(3) 
C5 0.048(4) 0.031(3) 0.029(3) -0.001(2) 0.003(3) -0.003(3) 
C6 0.037(3) 0.031(3) 0.021(3) -0.001(2) 0.005(2) -0.003(2) 
C7 0.037(3) 0.033(3) 0.044(4) 0.010(3) 0.014(3) 0.000(2) 
C8 0.029(3) 0.044(4) 0.037(4) 0.009(3) 0.005(3) -0.001(3) 
C9 0.052(4) 0.074(5) 0.028(3) -0.004(3) 0.009(3) 0.000(3) 
C10 0.092(6) 0.069(5) 0.037(4) -0.020(3) 0.009(4) 0.011(4) 
C11 0.044(4) 0.043(3) 0.045(4) -0.003(3) 0.011(3) -0.012(3) 
C12 0.047(4) 0.042(3) 0.040(4) -0.010(3) 0.013(3) -0.014(3) 
C13 0.043(4) 0.057(4) 0.047(4) -0.010(3) 0.011(3) 0.001(3) 
C14 0.044(4) 0.072(5) 0.051(4) -0.013(3) 0.005(3) 0.000(3) 
C15 0.050(4) 0.093(5) 0.049(4) -0.017(4) 0.010(4) -0.010(4) 
C16 0.058(5) 0.094(6) 0.054(5) -0.024(4) 0.014(4) -0.001(4) 
C17 0.046(4) 0.066(4) 0.051(4) -0.010(3) 0.007(3) -0.004(3) 
C18 0.036(3) 0.038(3) 0.035(3) -0.004(2) 0.007(3) 0.002(2) 
C19 0.027(3) 0.037(3) 0.032(3) -0.004(2) 0.008(2) 0.003(2) 
C20 0.030(3) 0.038(3) 0.031(3) 0.000(3) 0.013(2) 0.002(2) 
C21 0.029(3) 0.037(3) 0.036(3) -0.005(3) 0.011(3) -0.003(2) 
C22 0.032(3) 0.045(4) 0.038(4) -0.010(3) 0.008(3) -0.005(3) 
C23 0.028(3) 0.047(4) 0.033(3) -0.003(3) 0.007(3) -0.001(3) 
C24 0.029(3) 0.033(3) 0.045(4) 0.002(3) 0.009(3) -0.001(2) 
C25 0.038(4) 0.048(4) 0.048(4) 0.006(3) 0.001(3) 0.001(3) 
C26A 0.022(12) 0.130(25) 0.119(21) -0.014(16) -0.012(15) 0.042(13) 
C26B 0.027(9) 0.048(10) 0.081(13) -0.054(9) 0.003(9) 0.001(7) 
C27 0.085(6) 0.051(5) 0.160(10) -0.001(5) -0.002(6) 0.025(4) 
C28 0.154(10) 0.073(6) 0.094(7) 0.014(5) 0.020(7) 0.036(6) 
C29 0.044(4) 0.049(4) 0.035(3) 0.002(3) -0.001(3) -0.002(3) 
C30 0.035(3) 0.057(4) 0.028(3) 0.005(3) -0.001(3) -0.012(3) 
C31 0.051(4) 0.061(4) 0.048(4) 0.003(3) 0.007(3) 0.000(3) 
C32 0.052(5) 0.106(6) 0.058(5) 0.002(4) 0.020(4) 0.007(4) 
C33 0.056(5) 0.148(9) 0.048(5) 0.014(5) 0.005(4) -0.029(6) 
C34 0.080(6) 0.114(7) 0.044(5) 0.021(5) -0.003(4) -0.056(5) 
C35 0.064(5) 0.081(5) 0.042(4) -0.003(4) 0.004(4) -0.023(4) 
C36 0.035(3) 0.039(3) 0.042(4) -0.004(3) 0.008(3) -0.003(3) 
C37 0.038(3) 0.026(3) 0.043(4) -0.007(2) 0.015(3) -0.006(2) 
C38 0.044(4) 0.028(3) 0.036(3) -0.008(2) 0.010(3) -0.010(3) 
C39 0.036(3) 0.029(3) 0.048(4) -0.007(3) 0.016(3) -0.007(2) 
C40 0.050(4) 0.033(3) 0.043(4) -0.012(3) 0.022(3) -0.010(3) 
C41 0.038(4) 0.041(3) 0.041(4) -0.008(3) 0.007(3) -0.009(3) 
C42 0.036(3) 0.041(3) 0.041(4) -0.001(3) 0.006(3) -0.007(3) 
C43 0.048(4) 0.046(4) 0.046(4) -0.016(3) 0.017(3) -0.013(3) 
C44 0.049(4) 0.059(4) 0.049(4) -0.020(3) 0.012(3) -0.009(3) 
C45 0.078(5) 0.100(6) 0.048(4) -0.031(4) 0.038(4) -0.022(4) 
C46 0.090(6) 0.085(6) 0.071(5) -0.025(4) 0.051(5) -0.027(5) 
C47 0.051(4) 0.070(4) 0.040(4) -0.013(3) 0.015(3) -0.021(3) 
C48 0.063(5) 0.114(7) 0.031(4) 0.002(4) 0.002(4) 0.006(5) 
C49 0.071(7) 0.228(14) 0.079(7) -0.060(8) -0.022(6) 0.022(8) 
C50 0.119(13) 0.373(34) 0.088(12) -0.100(18) -0.040(10) 0.070(18) 
C51 0.199(23) 0.341(30) 0.048(7) 0.011(14) -0.004(11) 0.181(21) 
C52 0.184(14) 0.183(12) 0.107(9) 0.088(9) 0.077(9) 0.093(11) 
C53 0.099(6) 0.107(7) 0.062(5) 0.026(5) 0.038(5) 0.026(6) 
C54 0.039(3) 0.046(3) 0.042(4) -0.011(3) 0.019(3) -0.005(3) 
C55 0.036(3) 0.040(3) 0.039(3) -0.005(3) 0.012(3) -0.007(3) 
C56 0.030(3) 0.048(4) 0.038(3) -0.005(3) 0.012(3) -0.006(3) 
C57 0.025(3) 0.044(3) 0.038(3) -0.005(3) 0.005(3) -0.004(2) 
C58 0.030(3) 0.043(3) 0.043(4) -0.005(3) 0.013(3) -0.003(2) 
C59 0.037(3) 0.041(3) 0.045(4) -0.005(3) 0.015(3) -0.008(3) 
C60 0.043(4) 0.037(3) 0.048(4) -0.002(3) 0.021(3) -0.006(3) 
C61 0.034(3) 0.046(4) 0.038(3) -0.002(3) 0.009(3) -0.001(3) 
C62 0.041(4) 0.069(5) 0.050(4) -0.002(4) 0.013(3) 0.007(3) 
C65 0.043(4) 0.047(4) 0.048(4) 0.000(3) 0.023(3) -0.001(3) 
C66 0.044(4) 0.038(3) 0.057(4) -0.005(3) 0.024(3) -0.006(3) 
C67 0.049(4) 0.053(4) 0.071(5) -0.004(3) 0.033(4) -0.001(3) 
C68 0.060(5) 0.054(4) 0.086(6) -0.006(4) 0.041(4) -0.002(4) 
C69 0.036(4) 0.039(4) 0.113(7) -0.018(4) 0.028(4) -0.003(3) 
C70 0.046(4) 0.043(4) 0.081(5) -0.012(3) 0.009(4) -0.007(3) 
C71 0.039(4) 0.042(4) 0.065(5) -0.004(3) 0.019(3) -0.009(3) 
C72 0.032(3) 0.042(3) 0.042(3) 0.000(3) 0.008(3) 0.000(3) 
C73 0.032(3) 0.034(3) 0.036(3) -0.001(2) 0.007(3) 0.001(2) 
C74 0.040(3) 0.029(3) 0.030(3) 0.002(2) 0.014(3) 0.003(2) 
C75 0.035(3) 0.028(3) 0.031(3) 0.001(2) 0.007(3) 0.004(2) 
C76 0.029(3) 0.035(3) 0.034(3) 0.005(2) 0.006(3) -0.001(2) 
C77 0.036(3) 0.037(3) 0.033(3) 0.002(2) 0.007(3) 0.000(2) 
C78 0.033(3) 0.048(3) 0.028(3) 0.001(3) 0.002(3) -0.001(3) 
C79 0.031(3) 0.035(3) 0.042(3) 0.007(3) 0.010(3) 0.000(2) 
C80 0.053(4) 0.035(3) 0.035(3) 0.010(3) 0.005(3) -0.001(3) 
C81 0.216(11) 0.043(4) 0.037(4) 0.021(3) 0.035(5) 0.027(5) 
C82 0.128(9) 0.166(11) 0.092(7) -0.007(7) 0.056(6) -0.068(8) 
C83 0.038(3) 0.059(4) 0.036(3) 0.003(3) 0.008(3) -0.006(3) 
C84 0.051(4) 0.066(4) 0.033(4) 0.004(3) 0.013(3) -0.013(3) 
C85 0.084(5) 0.077(5) 0.045(4) 0.003(4) 0.001(4) -0.029(4) 
C86 0.095(7) 0.122(8) 0.046(5) 0.004(5) -0.012(4) -0.047(6) 
C87 0.073(6) 0.143(10) 0.065(6) 0.038(7) -0.004(5) -0.016(6) 
C88 0.071(6) 0.103(7) 0.073(6) 0.039(5) 0.019(5) 0.013(5) 
C89 0.070(5) 0.078(5) 0.050(4) 0.012(4) 0.018(4) 0.008(4) 
C90 0.033(3) 0.031(3) 0.033(3) -0.001(2) 0.007(2) -0.001(2) 
 
_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 
O1 C1 1.407(6) . ? 
O1 C7 1.425(6) . ? 
O2 C8 1.192(6) . ? 
O3 C8 1.333(6) . ? 
O3 C9 1.460(6) . ? 
O4 C20 1.397(6) . ? 
O4 C25 1.430(6) . ? 
O5A C26A 1.206(9) . ? 
O5B C26B 1.221(9) . ? 
O6 C26A 1.282(7) . ? 
O6 C26B 1.322(7) . ? 
O6 C27 1.471(7) . ? 
O7 C38 1.400(6) . ? 
O7 C43 1.427(6) . ? 
O8 C44 1.192(7) . ? 
O9 C44 1.330(7) . ? 
O9 C45 1.476(7) . ? 
O10 C56 1.383(6) . ? 
O10 C61 1.433(6) . ? 
O11 C62 1.197(7) . ? 
O12 C62 1.325(8) . ? 
O12 C63A 1.494(9) . ? 
O12 C63B 1.519(10) . ? 
O13 C74 1.398(6) . ? 
O13 C79 1.432(6) . ? 
O14 C80 1.188(7) . ? 
O15 C80 1.329(6) . ? 
O15 C81 1.480(8) . ? 
C1 C6 1.389(7) . ? 
C1 C2 1.395(7) . ? 
C2 C3 1.398(7) . ? 
C2 C18 1.518(7) . ? 
C3 C4 1.383(7) . ? 
C4 C5 1.392(7) . ? 
C4 C11 1.526(7) . ? 
C5 C6 1.396(7) . ? 
C6 C90 1.515(7) . ? 
C7 C8 1.507(8) . ? 
C9 C10 1.504(9) . ? 
C11 C12 1.506(8) . ? 
C12 C17 1.384(8) . ? 
C12 C13 1.388(8) . ? 
C13 C14 1.393(8) . ? 
C14 C15 1.362(9) . ? 
C15 C16 1.384(9) . ? 
C16 C17 1.387(9) . ? 
C18 C19 1.516(7) . ? 
C19 C20 1.387(7) . ? 
C19 C24 1.389(7) . ? 
C20 C21 1.396(7) . ? 
C21 C22 1.390(7) . ? 
C21 C36 1.518(7) . ? 
C22 C23 1.390(8) . ? 
C23 C24 1.398(7) . ? 
C23 C29 1.516(8) . ? 
C25 C26B 1.487(7) . ? 
C25 C26A 1.523(8) . ? 
C27 C28 1.425(11) . ? 
C29 C30 1.511(8) . ? 
C30 C31 1.387(8) . ? 
C30 C35 1.387(8) . ? 
C31 C32 1.385(9) . ? 
C32 C33 1.352(11) . ? 
C33 C34 1.357(12) . ? 
C34 C35 1.415(11) . ? 
C36 C37 1.517(7) . ? 
C37 C42 1.387(7) . ? 
C37 C38 1.398(8) . ? 
C38 C39 1.393(7) . ? 
C39 C40 1.399(8) . ? 
C39 C54 1.529(8) . ? 
C40 C41 1.399(8) . ? 
C41 C42 1.388(8) . ? 
C41 C47 1.520(8) . ? 
C43 C44 1.496(8) . ? 
C45 C46 1.496(9) . ? 
C47 C48 1.502(10) . ? 
C48 C53 1.385(11) . ? 
C48 C49 1.395(12) . ? 
C49 C50 1.45(2) . ? 
C50 C51 1.37(3) . ? 
C51 C52 1.38(2) . ? 
C52 C53 1.375(13) . ? 
C54 C55 1.509(7) . ? 
C55 C56 1.393(8) . ? 
C55 C60 1.405(7) . ? 
C56 C57 1.404(7) . ? 
C57 C58 1.391(7) . ? 
C57 C72 1.521(7) . ? 
C58 C59 1.386(8) . ? 
C59 C60 1.378(8) . ? 
C59 C65 1.513(7) . ? 
C61 C62 1.494(8) . ? 
C63A C64A 1.513(9) . ? 
C63B C64B 1.518(10) . ? 
C65 C66 1.517(8) . ? 
C66 C71 1.379(9) . ? 
C66 C67 1.396(8) . ? 
C67 C68 1.384(9) . ? 
C68 C69 1.365(10) . ? 
C69 C70 1.386(9) . ? 
C70 C71 1.398(8) . ? 
C72 C73 1.517(7) . ? 
C73 C74 1.387(7) . ? 
C73 C78 1.389(7) . ? 
C74 C75 1.400(7) . ? 
C75 C76 1.385(7) . ? 
C75 C90 1.514(7) . ? 
C76 C77 1.382(7) . ? 
C77 C78 1.392(7) . ? 
C77 C83 1.522(7) . ? 
C79 C80 1.491(8) . ? 
C81 C82 1.407(11) . ? 
C83 C84 1.506(8) . ? 
C84 C85 1.385(9) . ? 
C84 C89 1.387(9) . ? 
C85 C86 1.425(11) . ? 
C86 C87 1.363(13) . ? 
C87 C88 1.365(12) . ? 
C88 C89 1.389(10) . ? 
 
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 
C1 O1 C7 120.0(4) . . ? 
C8 O3 C9 117.3(4) . . ? 
C20 O4 C25 116.5(4) . . ? 
C26A O6 C27 117.4(6) . . ? 
C26B O6 C27 116.2(6) . . ? 
C38 O7 C43 111.9(4) . . ? 
C44 O9 C45 115.1(5) . . ? 
C56 O10 C61 118.3(4) . . ? 
C62 O12 C63A 121.3(8) . . ? 
C62 O12 C63B 104.6(8) . . ? 
C74 O13 C79 113.5(4) . . ? 
C80 O15 C81 116.4(5) . . ? 
C6 C1 C2 122.2(5) . . ? 
C6 C1 O1 115.4(4) . . ? 
C2 C1 O1 122.3(5) . . ? 
C1 C2 C3 117.3(5) . . ? 
C1 C2 C18 124.5(5) . . ? 
C3 C2 C18 118.3(5) . . ? 
C4 C3 C2 122.6(5) . . ? 
C3 C4 C5 117.9(5) . . ? 
C3 C4 C11 120.2(5) . . ? 
C5 C4 C11 121.8(5) . . ? 
C4 C5 C6 121.9(5) . . ? 
C1 C6 C5 118.0(5) . . ? 
C1 C6 C90 121.6(5) . . ? 
C5 C6 C90 120.3(5) . . ? 
O1 C7 C8 116.6(4) . . ? 
O2 C8 O3 123.9(5) . . ? 
O2 C8 C7 122.5(5) . . ? 
O3 C8 C7 113.6(5) . . ? 
O3 C9 C10 106.3(5) . . ? 
C12 C11 C4 112.5(5) . . ? 
C17 C12 C13 118.3(6) . . ? 
C17 C12 C11 120.6(6) . . ? 
C13 C12 C11 121.0(5) . . ? 
C12 C13 C14 121.0(6) . . ? 
C15 C14 C13 119.7(6) . . ? 
C14 C15 C16 120.3(7) . . ? 
C15 C16 C17 120.0(6) . . ? 
C12 C17 C16 120.6(6) . . ? 
C19 C18 C2 115.5(4) . . ? 
C20 C19 C24 118.2(5) . . ? 
C20 C19 C18 121.3(5) . . ? 
C24 C19 C18 120.4(5) . . ? 
C19 C20 C21 122.0(5) . . ? 
C19 C20 O4 119.7(5) . . ? 
C21 C20 O4 118.1(5) . . ? 
C22 C21 C20 117.4(5) . . ? 
C22 C21 C36 120.8(5) . . ? 
C20 C21 C36 121.6(5) . . ? 
C21 C22 C23 122.5(5) . . ? 
C22 C23 C24 117.6(5) . . ? 
C22 C23 C29 121.9(5) . . ? 
C24 C23 C29 120.4(5) . . ? 
C19 C24 C23 121.7(5) . . ? 
O4 C25 C26B 114.3(6) . . ? 
O4 C25 C26A 107.5(5) . . ? 
O5A C26A O6 120.7(7) . . ? 
O5A C26A C25 126.0(7) . . ? 
O6 C26A C25 113.0(7) . . ? 
O5B C26B O6 128.0(7) . . ? 
O5B C26B C25 116.9(7) . . ? 
O6 C26B C25 112.9(6) . . ? 
C28 C27 O6 109.5(7) . . ? 
C30 C29 C23 112.6(5) . . ? 
C31 C30 C35 117.3(6) . . ? 
C31 C30 C29 121.2(5) . . ? 
C35 C30 C29 121.5(6) . . ? 
C32 C31 C30 121.7(7) . . ? 
C33 C32 C31 119.9(8) . . ? 
C32 C33 C34 121.0(8) . . ? 
C33 C34 C35 119.5(7) . . ? 
C30 C35 C34 120.5(7) . . ? 
C37 C36 C21 108.4(4) . . ? 
C42 C37 C38 117.7(5) . . ? 
C42 C37 C36 120.0(5) . . ? 
C38 C37 C36 122.1(5) . . ? 
C39 C38 C37 122.8(5) . . ? 
C39 C38 O7 119.8(5) . . ? 
C37 C38 O7 117.3(5) . . ? 
C38 C39 C40 116.6(5) . . ? 
C38 C39 C54 121.1(5) . . ? 
C40 C39 C54 122.3(5) . . ? 
C41 C40 C39 122.6(5) . . ? 
C42 C41 C40 117.8(5) . . ? 
C42 C41 C47 120.9(5) . . ? 
C40 C41 C47 121.3(5) . . ? 
C37 C42 C41 122.1(5) . . ? 
O7 C43 C44 112.6(5) . . ? 
O8 C44 O9 125.1(6) . . ? 
O8 C44 C43 121.9(6) . . ? 
O9 C44 C43 112.9(5) . . ? 
O9 C45 C46 105.4(5) . . ? 
C48 C47 C41 114.7(5) . . ? 
C53 C48 C49 120.3(9) . . ? 
C53 C48 C47 120.5(7) . . ? 
C49 C48 C47 119.2(9) . . ? 
C48 C49 C50 118.8(14) . . ? 
C51 C50 C49 116.3(19) . . ? 
C50 C51 C52 126.2(21) . . ? 
C53 C52 C51 116.1(15) . . ? 
C52 C53 C48 122.3(11) . . ? 
C55 C54 C39 115.1(5) . . ? 
C56 C55 C60 117.0(5) . . ? 
C56 C55 C54 122.1(5) . . ? 
C60 C55 C54 120.9(5) . . ? 
O10 C56 C55 121.7(5) . . ? 
O10 C56 C57 116.3(5) . . ? 
C55 C56 C57 121.7(5) . . ? 
C58 C57 C56 118.4(5) . . ? 
C58 C57 C72 121.1(5) . . ? 
C56 C57 C72 120.4(5) . . ? 
C59 C58 C57 121.7(5) . . ? 
C60 C59 C58 118.2(5) . . ? 
C60 C59 C65 120.5(5) . . ? 
C58 C59 C65 121.3(5) . . ? 
C59 C60 C55 123.0(5) . . ? 
O10 C61 C62 106.2(5) . . ? 
O11 C62 O12 124.6(6) . . ? 
O11 C62 C61 124.6(6) . . ? 
O12 C62 C61 110.7(6) . . ? 
O12 C63A C64A 101.3(7) . . ? 
C64B C63B O12 101.7(8) . . ? 
C59 C65 C66 117.1(5) . . ? 
C71 C66 C67 117.4(6) . . ? 
C71 C66 C65 123.8(5) . . ? 
C67 C66 C65 118.8(6) . . ? 
C68 C67 C66 121.4(7) . . ? 
C69 C68 C67 120.0(6) . . ? 
C68 C69 C70 120.3(6) . . ? 
C69 C70 C71 119.0(7) . . ? 
C66 C71 C70 121.7(6) . . ? 
C73 C72 C57 115.7(4) . . ? 
C74 C73 C78 118.5(5) . . ? 
C74 C73 C72 121.4(5) . . ? 
C78 C73 C72 120.1(5) . . ? 
C73 C74 O13 118.0(5) . . ? 
C73 C74 C75 121.6(5) . . ? 
O13 C74 C75 120.2(5) . . ? 
C76 C75 C74 117.7(5) . . ? 
C76 C75 C90 120.5(5) . . ? 
C74 C75 C90 121.6(4) . . ? 
C77 C76 C75 122.4(5) . . ? 
C76 C77 C78 118.2(5) . . ? 
C76 C77 C83 119.3(5) . . ? 
C78 C77 C83 122.5(5) . . ? 
C73 C78 C77 121.5(5) . . ? 
O13 C79 C80 109.8(4) . . ? 
O14 C80 O15 124.1(5) . . ? 
O14 C80 C79 126.3(5) . . ? 
O15 C80 C79 109.5(5) . . ? 
C82 C81 O15 110.6(6) . . ? 
C84 C83 C77 115.9(5) . . ? 
C85 C84 C89 118.1(6) . . ? 
C85 C84 C83 120.6(6) . . ? 
C89 C84 C83 121.3(6) . . ? 
C84 C85 C86 120.0(8) . . ? 
C87 C86 C85 119.3(8) . . ? 
C86 C87 C88 121.6(8) . . ? 
C87 C88 C89 118.8(9) . . ? 
C84 C89 C88 122.1(8) . . ? 
C75 C90 C6 114.3(4) . . ?