# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_hmc0207 

_database_code_CSD	192519



_journal_coden_Cambridge      440


loop_
_publ_author_name
'Howard Matthew Colquhoun'
'Fabio Arico'
'David J. Williams'

_publ_contact_author_name     	'Prof Howard Matthew Colquhoun'  
_publ_contact_author_address 
;
Department of Chemistry
University of Reading
Whiteknights
Reading
Berks
RG6 6AD
UNITED KINGDOM
;

_publ_contact_author_email       'H.M.COLQUHOUN@RDG.AC.UK'

_publ_requested_journal       'New Journal of Chemistry'


_publ_section_title		
;
Non-covalent Dimerisation of a Bicyclic Aromatic
Oligomer via Loop-Loop Interlocking in the Solid State
;

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C129 H90 O6 . 5(C2 H3 N) . C H2 CL2' 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C140 H107 Cl2 N5 O6' 
_chemical_formula_weight          2026.21 
_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' 
'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            Triclinic 
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    14.5841(12) 
_cell_length_b                    18.0586(12) 
_cell_length_c                    22.677(2) 
_cell_angle_alpha                 69.951(6) 
_cell_angle_beta                  77.476(6) 
_cell_angle_gamma                 89.341(7) 
_cell_volume                      5464.1(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     30 
_cell_measurement_theta_min       10.77 
_cell_measurement_theta_max       25.05 

_exptl_crystal_description        Rhombs 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           .30 
_exptl_crystal_size_mid           .30 
_exptl_crystal_size_min           .67 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.232 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2128 
_exptl_absorpt_coefficient_mu     1.018 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       203(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16581 
_diffrn_reflns_av_R_equivalents   0.0382 
_diffrn_reflns_av_sigmaI/netI     0.0343 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          2.13 
_diffrn_reflns_theta_max          59.99 
_reflns_number_total              15814 
_reflns_number_observed           11912 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 215 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            fullcycle 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+0.0000P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00083(9) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          15599 
_refine_ls_number_parameters      1301 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0747 
_refine_ls_R_factor_obs           0.0557 
_refine_ls_wR_factor_all          0.1648 
_refine_ls_wR_factor_obs          0.1522 
_refine_ls_goodness_of_fit_all    1.068 
_refine_ls_goodness_of_fit_obs    1.149 
_refine_ls_restrained_S_all       1.067 
_refine_ls_restrained_S_obs       1.149 
_refine_ls_shift/esd_max          -0.131 
_refine_ls_shift/esd_mean         0.003 

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 
C1 C -0.1962(2) -0.3724(2) 0.34736(12) 0.0534(6) Uani 1 d . . 
H1A H -0.1862(2) -0.4278(2) 0.36966(12) 0.064 Uiso 1 calc R . 
H1B H -0.2640(2) -0.3685(2) 0.35025(12) 0.064 Uiso 1 calc R . 
C2 C -0.1471(2) -0.35030(13) 0.27683(11) 0.0408(5) Uani 1 d . . 
C3 C -0.1055(2) -0.40661(14) 0.25301(12) 0.0458(5) Uani 1 d . . 
H3A H -0.1018(2) -0.45784(14) 0.28169(12) 0.055 Uiso 1 calc R . 
C4 C -0.0694(2) -0.38886(14) 0.18782(12) 0.0474(5) Uani 1 d . . 
H4A H -0.0421(2) -0.42787(14) 0.17219(12) 0.057 Uiso 1 calc R . 
C5 C -0.0736(2) -0.31364(15) 0.14599(11) 0.0477(6) Uani 1 d . . 
C6 C -0.1138(2) -0.25582(15) 0.16808(12) 0.0525(6) Uani 1 d . . 
H6A H -0.1164(2) -0.20444(15) 0.13928(12) 0.063 Uiso 1 calc R . 
C7 C -0.1500(2) -0.27501(14) 0.23339(12) 0.0474(5) Uani 1 d . . 
H7A H -0.1774(2) -0.23589(14) 0.24881(12) 0.057 Uiso 1 calc R . 
O8 O -0.0444(2) -0.30205(12) 0.08037(9) 0.0696(6) Uani 1 d . . 
C9 C 0.0027(2) -0.23180(15) 0.03756(12) 0.0547(7) Uani 1 d . . 
C10 C 0.0684(2) -0.1900(2) 0.05143(11) 0.0540(6) Uani 1 d . . 
H10A H 0.0804(2) -0.2070(2) 0.09295(11) 0.065 Uiso 1 calc R . 
C11 C 0.1169(2) -0.1227(2) 0.00405(12) 0.0511(6) Uani 1 d . . 
H11A H 0.1617(2) -0.0945(2) 0.01383(12) 0.061 Uiso 1 calc R . 
C12 C 0.1002(2) -0.09630(14) -0.05764(11) 0.0488(6) Uani 1 d . . 
C13 C 0.0343(2) -0.1401(2) -0.07014(12) 0.0549(6) Uani 1 d . . 
H13C H 0.0226(2) -0.1237(2) -0.11173(12) 0.066 Uiso 1 calc R . 
C14 C -0.0146(2) -0.2071(2) -0.02368(13) 0.0590(7) Uani 1 d . . 
H14A H -0.0591(2) -0.2356(2) -0.03346(13) 0.071 Uiso 1 calc R . 
C15 C 0.1555(2) -0.02431(15) -0.11196(11) 0.0505(6) Uani 1 d . . 
C16 C 0.2065(2) 0.0310(2) -0.08902(12) 0.0541(6) Uani 1 d . . 
C17 C 0.1691(2) 0.0747(2) -0.05039(13) 0.0603(7) Uani 1 d . . 
H17A H 0.1042(2) 0.0697(2) -0.03199(13) 0.072 Uiso 1 calc R . 
C18 C 0.2277(3) 0.1251(2) -0.0394(2) 0.0804(9) Uani 1 d . . 
H18A H 0.2024(3) 0.1537(2) -0.0128(2) 0.096 Uiso 1 calc R . 
C19 C 0.3236(3) 0.1344(3) -0.0671(2) 0.1019(13) Uani 1 d . . 
H19A H 0.3620(3) 0.1709(3) -0.0604(2) 0.122 Uiso 1 calc R . 
C20 C 0.3625(3) 0.0908(3) -0.1041(2) 0.0961(12) Uani 1 d . . 
H20A H 0.4276(3) 0.0961(3) -0.1219(2) 0.115 Uiso 1 calc R . 
C21 C 0.3038(2) 0.0381(2) -0.11503(15) 0.0696(8) Uani 1 d . . 
C22 C 0.3239(2) -0.0148(2) -0.15224(14) 0.0705(9) Uani 1 d . . 
C23 C 0.4105(3) -0.0297(3) -0.1864(2) 0.0929(12) Uani 1 d . . 
H23A H 0.4673(3) -0.0048(3) -0.1874(2) 0.111 Uiso 1 calc R . 
C24 C 0.4090(3) -0.0825(3) -0.2185(2) 0.0961(14) Uani 1 d . . 
H24A H 0.4659(3) -0.0933(3) -0.2418(2) 0.115 Uiso 1 calc R . 
C25 C 0.3267(3) -0.1190(2) -0.21721(15) 0.0845(12) Uani 1 d . . 
H25A H 0.3281(3) -0.1545(2) -0.23955(15) 0.101 Uiso 1 calc R . 
C26 C 0.2395(3) -0.1046(2) -0.18294(13) 0.0684(9) Uani 1 d . . 
H26A H 0.1830(3) -0.1302(2) -0.18177(13) 0.082 Uiso 1 calc R . 
C27 C 0.2400(2) -0.0518(2) -0.15120(12) 0.0581(7) Uani 1 d . . 
C28 C 0.0911(2) 0.02453(14) -0.15388(11) 0.0479(6) Uani 1 d . . 
C29 C 0.1181(2) 0.05644(14) -0.22086(11) 0.0480(6) Uani 1 d . . 
H29A H 0.1767(2) 0.04557(14) -0.24206(11) 0.058 Uiso 1 calc R . 
C30 C 0.0603(2) 0.10371(15) -0.25668(11) 0.0491(6) Uani 1 d . . 
H30A H 0.0800(2) 0.12513(15) -0.30182(11) 0.059 Uiso 1 calc R . 
C31 C -0.0262(2) 0.11957(15) -0.22648(12) 0.0492(6) Uani 1 d . . 
C32 C -0.0557(2) 0.0880(2) -0.15984(12) 0.0532(6) Uani 1 d . . 
H32A H -0.1150(2) 0.0981(2) -0.13898(12) 0.064 Uiso 1 calc R . 
C33 C 0.0033(2) 0.0416(2) -0.12473(11) 0.0527(6) Uani 1 d . . 
H33A H -0.0165(2) 0.0208(2) -0.07957(11) 0.063 Uiso 1 calc R . 
O34 O -0.0827(2) 0.16403(13) -0.26513(9) 0.0626(5) Uani 1 d . . 
C35 C -0.1475(2) 0.2097(2) -0.23984(11) 0.0497(6) Uani 1 d . . 
C36 C -0.2411(2) 0.1945(2) -0.2350(2) 0.0662(8) Uani 1 d . . 
H36A H -0.2613(2) 0.1533(2) -0.2467(2) 0.079 Uiso 1 calc R . 
C37 C -0.3061(2) 0.2416(2) -0.2124(2) 0.0689(8) Uani 1 d . . 
H37A H -0.3705(2) 0.2321(2) -0.2094(2) 0.083 Uiso 1 calc R . 
C38 C -0.2776(2) 0.3017(2) -0.19456(13) 0.0535(6) Uani 1 d . . 
C39 C -0.1819(2) 0.3165(2) -0.20211(13) 0.0539(6) Uani 1 d . . 
H39A H -0.1610(2) 0.3587(2) -0.19189(13) 0.065 Uiso 1 calc R . 
C40 C -0.1163(2) 0.2703(2) -0.22444(13) 0.0537(6) Uani 1 d . . 
H40A H -0.0516(2) 0.2806(2) -0.22889(13) 0.064 Uiso 1 calc R . 
C41 C -0.3497(2) 0.3524(2) -0.1704(2) 0.0689(9) Uani 1 d . . 
H41A H -0.3541(2) 0.4000(2) -0.2069(2) 0.083 Uiso 1 calc R . 
H41B H -0.4114(2) 0.3230(2) -0.1549(2) 0.083 Uiso 1 calc R . 
C42 C -0.3293(2) 0.3777(2) -0.11692(13) 0.0510(6) Uani 1 d . . 
C43 C -0.3425(2) 0.4545(2) -0.11903(11) 0.0468(5) Uani 1 d . . 
H43A H -0.3628(2) 0.4903(2) -0.15413(11) 0.056 Uiso 1 calc R . 
C44 C -0.3266(2) 0.48010(14) -0.07031(11) 0.0420(5) Uani 1 d . . 
C45 C -0.3391(2) 0.5657(2) -0.07742(12) 0.0532(6) Uani 1 d . . 
H45A H -0.2905(2) 0.5985(2) -0.11409(12) 0.064 Uiso 1 calc R . 
H45B H -0.4003(2) 0.5794(2) -0.08778(12) 0.064 Uiso 1 calc R . 
C46 C -0.3339(2) 0.58660(14) -0.01932(11) 0.0472(5) Uani 1 d . . 
C47 C -0.4129(2) 0.5770(2) 0.02929(14) 0.0592(7) Uani 1 d . . 
H47A H -0.4709(2) 0.5599(2) 0.02498(14) 0.071 Uiso 1 calc R . 
C48 C -0.4083(2) 0.5923(2) 0.08447(14) 0.0589(7) Uani 1 d . . 
H48A H -0.4626(2) 0.5853(2) 0.11748(14) 0.071 Uiso 1 calc R . 
C49 C -0.3233(2) 0.61796(14) 0.09045(12) 0.0492(6) Uani 1 d . . 
C50 C -0.2442(2) 0.6293(2) 0.04280(14) 0.0653(8) Uani 1 d . . 
H50A H -0.1867(2) 0.6476(2) 0.04695(14) 0.078 Uiso 1 calc R . 
C51 C -0.2501(2) 0.6134(2) -0.01232(13) 0.0627(7) Uani 1 d . . 
H51A H -0.1958(2) 0.6211(2) -0.04541(13) 0.075 Uiso 1 calc R . 
O52 O -0.3197(2) 0.63328(10) 0.14646(9) 0.0613(5) Uani 1 d . . 
C53 C -0.3188(2) 0.56782(14) 0.20010(12) 0.0462(5) Uani 1 d . . 
C54 C -0.3559(2) 0.57463(14) 0.25946(12) 0.0452(5) Uani 1 d . . 
H54A H -0.3816(2) 0.62181(14) 0.26182(12) 0.054 Uiso 1 calc R . 
C55 C -0.3551(2) 0.51152(14) 0.31550(11) 0.0414(5) Uani 1 d . . 
H55A H -0.3799(2) 0.51686(14) 0.35560(11) 0.050 Uiso 1 calc R . 
C56 C -0.3186(2) 0.44055(14) 0.31383(11) 0.0392(5) Uani 1 d . . 
C57 C -0.2815(2) 0.43575(15) 0.25315(12) 0.0472(5) Uani 1 d . . 
H57A H -0.2555(2) 0.38877(15) 0.25056(12) 0.057 Uiso 1 calc R . 
C58 C -0.2817(2) 0.49807(15) 0.19665(12) 0.0486(6) Uani 1 d . . 
H58A H -0.2570(2) 0.49305(15) 0.15643(12) 0.058 Uiso 1 calc R . 
C59 C -0.3110(2) 0.37167(13) 0.37471(10) 0.0387(5) Uani 1 d . . 
C60 C -0.3671(2) 0.38358(14) 0.43582(11) 0.0423(5) Uani 1 d . . 
C61 C -0.4633(2) 0.3765(2) 0.45876(14) 0.0553(6) Uani 1 d . . 
H61A H -0.5035(2) 0.3627(2) 0.43641(14) 0.066 Uiso 1 calc R . 
C62 C -0.4994(2) 0.3904(2) 0.5157(2) 0.0742(9) Uani 1 d . . 
H62A H -0.5650(2) 0.3870(2) 0.5315(2) 0.089 Uiso 1 calc R . 
C63 C -0.4406(3) 0.4090(2) 0.5493(2) 0.0839(11) Uani 1 d . . 
H63A H -0.4664(3) 0.4168(2) 0.5883(2) 0.101 Uiso 1 calc R . 
C64 C -0.3442(3) 0.4163(2) 0.5264(2) 0.0727(9) Uani 1 d . . 
H64A H -0.3044(3) 0.4294(2) 0.5493(2) 0.087 Uiso 1 calc R . 
C65 C -0.3070(2) 0.40390(15) 0.46922(12) 0.0502(6) Uani 1 d . . 
C66 C -0.2098(2) 0.40462(14) 0.43510(12) 0.0475(5) Uani 1 d . . 
C67 C -0.1243(2) 0.4262(2) 0.4460(2) 0.0609(7) Uani 1 d . . 
H67A H -0.1240(2) 0.4446(2) 0.4800(2) 0.073 Uiso 1 calc R . 
C68 C -0.0413(2) 0.4199(2) 0.4063(2) 0.0685(9) Uani 1 d . . 
H68A H 0.0160(2) 0.4349(2) 0.4130(2) 0.082 Uiso 1 calc R . 
C69 C -0.0410(2) 0.3919(2) 0.3567(2) 0.0639(8) Uani 1 d . . 
H69A H 0.0167(2) 0.3861(2) 0.3311(2) 0.077 Uiso 1 calc R . 
C70 C -0.1252(2) 0.3721(2) 0.34402(12) 0.0532(6) Uani 1 d . . 
H70A H -0.1247(2) 0.3538(2) 0.30985(12) 0.064 Uiso 1 calc R . 
C71 C -0.2094(2) 0.38007(14) 0.38294(11) 0.0420(5) Uani 1 d . . 
C72 C -0.3396(2) 0.29121(14) 0.37370(10) 0.0390(5) Uani 1 d . . 
C73 C -0.3076(2) 0.22256(14) 0.41164(11) 0.0422(5) Uani 1 d . . 
H73A H -0.2649(2) 0.22654(14) 0.43624(11) 0.051 Uiso 1 calc R . 
C74 C -0.3364(2) 0.14841(14) 0.41451(11) 0.0442(5) Uani 1 d . . 
H74A H -0.3137(2) 0.10286(14) 0.44074(11) 0.053 Uiso 1 calc R . 
C75 C -0.3993(2) 0.14223(14) 0.37809(11) 0.0412(5) Uani 1 d . . 
C76 C -0.4328(2) 0.20925(15) 0.34058(12) 0.0451(5) Uani 1 d . . 
H76A H -0.4751(2) 0.20510(15) 0.31581(12) 0.054 Uiso 1 calc R . 
C77 C -0.4044(2) 0.28278(14) 0.33909(12) 0.0450(5) Uani 1 d . . 
H77A H -0.4293(2) 0.32799(14) 0.31422(12) 0.054 Uiso 1 calc R . 
O78 O -0.43548(12) 0.07190(10) 0.37750(9) 0.0502(4) Uani 1 d . . 
C79 C -0.3952(2) 0.00167(14) 0.40537(12) 0.0448(5) Uani 1 d . . 
C80 C -0.4532(2) -0.0587(2) 0.45250(13) 0.0514(6) Uani 1 d . . 
H80A H -0.5172(2) -0.0514(2) 0.46597(13) 0.062 Uiso 1 calc R . 
C81 C -0.4174(2) -0.1306(2) 0.48026(12) 0.0505(6) Uani 1 d . . 
H81A H -0.4576(2) -0.1718(2) 0.51256(12) 0.061 Uiso 1 calc R . 
C82 C -0.3233(2) -0.14252(14) 0.46111(11) 0.0424(5) Uani 1 d . . 
C83 C -0.2663(2) -0.0811(2) 0.41213(13) 0.0536(6) Uani 1 d . . 
H83A H -0.2025(2) -0.0884(2) 0.39802(13) 0.064 Uiso 1 calc R . 
C84 C -0.3016(2) -0.0094(2) 0.38373(14) 0.0554(6) Uani 1 d . . 
H84A H -0.2624(2) 0.0313(2) 0.35014(14) 0.066 Uiso 1 calc R . 
C85 C -0.2840(2) -0.21877(15) 0.49684(11) 0.0471(5) Uani 1 d . . 
H85A H -0.3360(2) -0.25951(15) 0.51799(11) 0.057 Uiso 1 calc R . 
H85B H -0.2582(2) -0.21052(15) 0.53074(11) 0.057 Uiso 1 calc R . 
C86 C -0.2079(2) -0.24975(13) 0.45566(10) 0.0403(5) Uani 1 d . . 
C87 C -0.2332(2) -0.29083(13) 0.41889(10) 0.0419(5) Uani 1 d . . 
H87A H -0.2969(2) -0.29672(13) 0.41819(10) 0.050 Uiso 1 calc R . 
C88 C -0.1654(2) -0.32322(13) 0.38321(10) 0.0421(5) Uani 1 d . . 
C89 C -0.0715(2) -0.31263(13) 0.38410(11) 0.0424(5) Uani 1 d . . 
H89A H -0.0254(2) -0.33411(13) 0.35995(11) 0.051 Uiso 1 calc R . 
C90 C -0.0440(2) -0.27129(13) 0.41958(10) 0.0383(5) Uani 1 d . . 
C91 C -0.1141(2) -0.24016(13) 0.45531(10) 0.0408(5) Uani 1 d . . 
H91A H -0.0969(2) -0.21201(13) 0.47969(10) 0.049 Uiso 1 calc R . 
C92 C 0.0585(2) -0.26484(14) 0.42164(11) 0.0452(5) Uani 1 d . . 
H92A H 0.0725(2) -0.31389(14) 0.45309(11) 0.054 Uiso 1 calc R . 
H92B H 0.0972(2) -0.26057(14) 0.37933(11) 0.054 Uiso 1 calc R . 
C93 C 0.0877(2) -0.19636(14) 0.43875(11) 0.0414(5) Uani 1 d . . 
C94 C 0.1106(2) -0.1218(2) 0.39213(11) 0.0531(6) Uani 1 d . . 
H94A H 0.1073(2) -0.1145(2) 0.34956(11) 0.064 Uiso 1 calc R . 
C95 C 0.1380(2) -0.0580(2) 0.40621(12) 0.0541(6) Uani 1 d . . 
H95A H 0.1532(2) -0.0081(2) 0.37358(12) 0.065 Uiso 1 calc R . 
C96 C 0.1430(2) -0.06809(14) 0.46914(11) 0.0417(5) Uani 1 d . . 
C97 C 0.1207(2) -0.14171(14) 0.51633(10) 0.0391(5) Uani 1 d . . 
H97A H 0.1236(2) -0.14904(14) 0.55895(10) 0.047 Uiso 1 calc R . 
C98 C 0.0940(2) -0.20470(14) 0.50091(11) 0.0414(5) Uani 1 d . . 
H98A H 0.0798(2) -0.25468(14) 0.53345(11) 0.050 Uiso 1 calc R . 
O99 O 0.16921(14) -0.00819(10) 0.48817(8) 0.0517(4) Uani 1 d . . 
C100 C 0.1925(2) 0.06601(14) 0.43959(11) 0.0449(5) Uani 1 d . . 
C101 C 0.2833(2) 0.08593(15) 0.40456(12) 0.0494(6) Uani 1 d . . 
H10B H 0.3306(2) 0.05065(15) 0.41340(12) 0.059 Uiso 1 calc R . 
C102 C 0.3044(2) 0.15930(15) 0.35563(12) 0.0464(5) Uani 1 d . . 
H10C H 0.3666(2) 0.17305(15) 0.33133(12) 0.056 Uiso 1 calc R . 
C103 C 0.2364(2) 0.21270(14) 0.34165(10) 0.0385(5) Uani 1 d . . 
C104 C 0.1450(2) 0.19092(15) 0.37906(11) 0.0447(5) Uani 1 d . . 
H10D H 0.0976(2) 0.22622(15) 0.37089(11) 0.054 Uiso 1 calc R . 
C105 C 0.1229(2) 0.11799(15) 0.42817(12) 0.0474(5) Uani 1 d . . 
H10E H 0.0612(2) 0.10418(15) 0.45338(12) 0.057 Uiso 1 calc R . 
C106 C 0.26318(15) 0.29511(13) 0.29077(10) 0.0373(5) Uani 1 d . . 
C107 C 0.2891(2) 0.35236(14) 0.32209(11) 0.0431(5) Uani 1 d . . 
C108 C 0.2356(2) 0.3701(2) 0.37310(13) 0.0556(6) Uani 1 d . . 
H10F H 0.1758(2) 0.3443(2) 0.39462(13) 0.067 Uiso 1 calc R . 
C109 C 0.2720(3) 0.4268(2) 0.3918(2) 0.0778(10) Uani 1 d . . 
H10G H 0.2372(3) 0.4393(2) 0.4269(2) 0.093 Uiso 1 calc R . 
C110 C 0.3604(3) 0.4657(2) 0.3585(2) 0.0890(12) Uani 1 d . . 
H11B H 0.3836(3) 0.5049(2) 0.3712(2) 0.107 Uiso 1 calc R . 
C111 C 0.4142(2) 0.4482(2) 0.3080(2) 0.0730(9) Uani 1 d . . 
H11C H 0.4734(2) 0.4748(2) 0.2861(2) 0.088 Uiso 1 calc R . 
C112 C 0.3784(2) 0.38995(15) 0.29014(13) 0.0500(6) Uani 1 d . . 
C113 C 0.4198(2) 0.3575(2) 0.24028(12) 0.0485(6) Uani 1 d . . 
C114 C 0.5070(2) 0.3748(2) 0.19616(15) 0.0663(8) Uani 1 d . . 
H11D H 0.5496(2) 0.4147(2) 0.19415(15) 0.080 Uiso 1 calc R . 
C115 C 0.5288(2) 0.3319(2) 0.1558(2) 0.0773(10) Uani 1 d . . 
H11E H 0.5874(2) 0.3424(2) 0.1262(2) 0.093 Uiso 1 calc R . 
C116 C 0.4669(2) 0.2744(2) 0.15814(15) 0.0714(9) Uani 1 d . . 
H11F H 0.4840(2) 0.2456(2) 0.13031(15) 0.086 Uiso 1 calc R . 
C117 C 0.3795(2) 0.2573(2) 0.20034(12) 0.0547(6) Uani 1 d . . 
H11G H 0.3372(2) 0.2180(2) 0.20112(12) 0.066 Uiso 1 calc R . 
C118 C 0.3560(2) 0.29981(14) 0.24152(11) 0.0425(5) Uani 1 d . . 
C119 C 0.18840(15) 0.32845(14) 0.25194(10) 0.0383(5) Uani 1 d . . 
C120 C 0.1415(2) 0.2816(2) 0.22857(12) 0.0470(5) Uani 1 d . . 
H12A H 0.1494(2) 0.2271(2) 0.24171(12) 0.056 Uiso 1 calc R . 
C121 C 0.0835(2) 0.3134(2) 0.18648(14) 0.0544(6) Uani 1 d . . 
H12B H 0.0517(2) 0.2806(2) 0.17183(14) 0.065 Uiso 1 calc R . 
C122 C 0.0728(2) 0.3936(2) 0.16624(14) 0.0541(6) Uani 1 d . . 
C123 C 0.1171(2) 0.4416(2) 0.18924(14) 0.0534(6) Uani 1 d . . 
H12C H 0.1086(2) 0.4960(2) 0.17610(14) 0.064 Uiso 1 calc R . 
C124 C 0.1741(2) 0.40888(15) 0.23176(12) 0.0454(5) Uani 1 d . . 
H12D H 0.2039(2) 0.44172(15) 0.24741(12) 0.054 Uiso 1 calc R . 
O125 O 0.0247(2) 0.43360(13) 0.11953(12) 0.0788(7) Uani 1 d . . 
C126 C -0.0410(2) 0.3919(2) 0.10357(14) 0.0556(6) Uani 1 d . . 
C127 C -0.0293(2) 0.4016(2) 0.03916(14) 0.0565(7) Uani 1 d . . 
H12E H 0.0247(2) 0.4294(2) 0.00887(14) 0.068 Uiso 1 calc R . 
C128 C -0.0980(2) 0.3699(2) 0.02008(12) 0.0523(6) Uani 1 d . . 
H12F H -0.0908(2) 0.3776(2) -0.02387(12) 0.063 Uiso 1 calc R . 
C129 C -0.1773(2) 0.32700(14) 0.06346(11) 0.0426(5) Uani 1 d . . 
C130 C -0.1860(2) 0.3165(2) 0.12817(12) 0.0508(6) Uani 1 d . . 
H13D H -0.2386(2) 0.2867(2) 0.15890(12) 0.061 Uiso 1 calc R . 
C131 C -0.1177(2) 0.3497(2) 0.14801(14) 0.0609(7) Uani 1 d . . 
H13E H -0.1247(2) 0.3429(2) 0.19177(14) 0.073 Uiso 1 calc R . 
C132 C -0.2504(2) 0.2906(2) 0.04127(12) 0.0497(6) Uani 1 d . . 
H13A H -0.3051(2) 0.2694(2) 0.07734(12) 0.060 Uiso 1 calc R . 
H13B H -0.2240(2) 0.2464(2) 0.02914(12) 0.060 Uiso 1 calc R . 
C133 C -0.2830(2) 0.34862(15) -0.01551(11) 0.0443(5) Uani 1 d . . 
C134 C -0.2990(2) 0.3254(2) -0.06479(14) 0.0536(6) Uani 1 d . . 
H13F H -0.2892(2) 0.2732(2) -0.06301(14) 0.064 Uiso 1 calc R . 
C135 C -0.2977(2) 0.42599(14) -0.01866(11) 0.0431(5) Uani 1 d . . 
H13G H -0.2879(2) 0.44195(14) 0.01495(11) 0.052 Uiso 1 calc R . 
N136 N -0.1268(4) 0.1860(3) 0.2903(2) 0.128(2) Uani 1 d . . 
C137 C -0.0870(5) 0.1368(5) 0.3053(3) 0.130(2) Uani 1 d . . 
C138 C -0.0354(4) 0.0603(4) 0.3316(4) 0.138(2) Uani 1 d . . 
H13H H -0.0186(33) 0.0364(17) 0.2987(9) 0.207 Uiso 1 calc R . 
H13I H -0.0767(14) 0.0233(13) 0.3695(15) 0.207 Uiso 1 calc R . 
H13J H 0.0212(20) 0.0736(6) 0.3427(24) 0.207 Uiso 1 calc R . 
N139 N -0.3846(5) 0.0672(5) -0.3063(4) 0.224(4) Uani 1 d . . 
C140 C -0.3721(4) 0.1219(5) -0.3527(4) 0.131(2) Uani 1 d . . 
C141 C -0.3545(4) 0.1886(4) -0.4074(3) 0.153(3) Uani 1 d . . 
H14B H -0.3381(39) 0.2335(8) -0.3966(6) 0.229 Uiso 1 calc R . 
H14C H -0.4104(14) 0.1985(20) -0.4249(16) 0.229 Uiso 1 calc R . 
H14D H -0.3028(27) 0.1807(13) -0.4392(11) 0.229 Uiso 1 calc R . 
N142 N -0.4716(5) 0.7382(4) 0.2937(4) 0.198(3) Uani 1 d . . 
C143 C -0.4251(4) 0.7876(3) 0.2987(3) 0.118(2) Uani 1 d . . 
C144 C -0.3735(4) 0.8468(3) 0.3071(3) 0.1079(14) Uani 1 d . . 
H14E H -0.3181(15) 0.8650(17) 0.2720(11) 0.162 Uiso 1 calc R . 
H14F H -0.3544(24) 0.8258(7) 0.3477(9) 0.162 Uiso 1 calc R . 
H14G H -0.4124(10) 0.8908(10) 0.3073(19) 0.162 Uiso 1 calc R .


#One of the solvent acetonitrile molecules and the dichloromethane were so
#disordered that their individual atom sites were not resolvable. The number
#of solvent molecules and their contribution to the structure factors was
#estimated using the program PLATON/SQUEEZE : P. v.d. Sluis and A.L. Spek,
#Acta Cryst, 1990, A46, 194.


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 
C1 0.071(2) 0.0479(14) 0.0398(13) -0.0180(10) -0.0046(11) -0.0199(12) 
C2 0.0481(12) 0.0371(11) 0.0388(11) -0.0150(9) -0.0099(10) -0.0046(9) 
C3 0.0591(14) 0.0353(12) 0.0438(12) -0.0124(9) -0.0158(11) 0.0061(10) 
C4 0.0555(14) 0.0363(12) 0.0500(13) -0.0185(10) -0.0055(11) 0.0065(10) 
C5 0.0632(15) 0.0424(13) 0.0349(11) -0.0163(10) -0.0008(10) -0.0007(11) 
C6 0.075(2) 0.0368(12) 0.0414(13) -0.0103(10) -0.0111(12) 0.0111(12) 
C7 0.0618(15) 0.0378(12) 0.0422(12) -0.0185(10) -0.0040(11) 0.0061(11) 
O8 0.113(2) 0.0521(11) 0.0360(9) -0.0203(8) 0.0073(10) -0.0105(11) 
C9 0.082(2) 0.0401(13) 0.0357(12) -0.0155(10) 0.0029(12) 0.0051(12) 
C10 0.077(2) 0.0467(14) 0.0324(11) -0.0118(10) -0.0044(11) 0.0118(12) 
C11 0.063(2) 0.0467(14) 0.0384(12) -0.0145(10) -0.0025(11) 0.0133(12) 
C12 0.069(2) 0.0393(12) 0.0337(11) -0.0134(10) -0.0030(11) 0.0192(12) 
C13 0.080(2) 0.0473(14) 0.0349(12) -0.0150(10) -0.0073(12) 0.0131(13) 
C14 0.085(2) 0.0487(15) 0.0436(13) -0.0213(11) -0.0062(13) 0.0088(13) 
C15 0.066(2) 0.0445(13) 0.0335(11) -0.0120(10) 0.0008(11) 0.0178(12) 
C16 0.066(2) 0.0483(14) 0.0379(12) -0.0061(10) -0.0067(11) 0.0147(12) 
C17 0.076(2) 0.053(2) 0.0516(15) -0.0197(12) -0.0113(13) 0.0135(14) 
C18 0.093(3) 0.078(2) 0.080(2) -0.037(2) -0.026(2) 0.014(2) 
C19 0.098(3) 0.111(3) 0.115(3) -0.056(3) -0.034(3) 0.002(3) 
C20 0.071(2) 0.114(3) 0.107(3) -0.043(3) -0.019(2) 0.002(2) 
C21 0.069(2) 0.076(2) 0.057(2) -0.0182(15) -0.0087(14) 0.016(2) 
C22 0.068(2) 0.082(2) 0.0486(15) -0.0139(14) -0.0023(13) 0.028(2) 
C23 0.069(2) 0.120(3) 0.072(2) -0.024(2) 0.002(2) 0.031(2) 
C24 0.091(3) 0.112(3) 0.062(2) -0.019(2) 0.011(2) 0.050(3) 
C25 0.113(3) 0.072(2) 0.048(2) -0.0141(14) 0.012(2) 0.042(2) 
C26 0.095(2) 0.056(2) 0.0419(14) -0.0146(12) 0.0045(14) 0.029(2) 
C27 0.071(2) 0.0548(15) 0.0359(12) -0.0087(11) 0.0011(12) 0.0250(14) 
C28 0.064(2) 0.0390(12) 0.0362(12) -0.0135(10) -0.0018(11) 0.0108(11) 
C29 0.0620(15) 0.0407(12) 0.0369(12) -0.0143(10) -0.0012(10) 0.0079(11) 
C30 0.068(2) 0.0453(13) 0.0315(11) -0.0149(10) -0.0050(10) 0.0085(11) 
C31 0.070(2) 0.0426(13) 0.0392(12) -0.0197(10) -0.0135(11) 0.0162(12) 
C32 0.065(2) 0.0517(14) 0.0439(13) -0.0225(11) -0.0056(11) 0.0171(12) 
C33 0.072(2) 0.0476(14) 0.0329(12) -0.0146(10) -0.0009(11) 0.0166(12) 
O34 0.0823(13) 0.0761(13) 0.0454(9) -0.0358(9) -0.0248(9) 0.0365(11) 
C35 0.062(2) 0.0559(15) 0.0383(12) -0.0236(11) -0.0154(11) 0.0194(12) 
C36 0.072(2) 0.070(2) 0.078(2) -0.049(2) -0.025(2) 0.0106(15) 
C37 0.060(2) 0.087(2) 0.081(2) -0.051(2) -0.026(2) 0.015(2) 
C38 0.060(2) 0.067(2) 0.0501(14) -0.0334(13) -0.0251(12) 0.0227(13) 
C39 0.062(2) 0.056(2) 0.0548(14) -0.0283(12) -0.0227(12) 0.0147(12) 
C40 0.0555(15) 0.063(2) 0.0508(14) -0.0274(12) -0.0153(12) 0.0114(12) 
C41 0.071(2) 0.092(2) 0.077(2) -0.056(2) -0.043(2) 0.042(2) 
C42 0.0453(13) 0.070(2) 0.0521(14) -0.0342(13) -0.0213(11) 0.0217(12) 
C43 0.0430(12) 0.0601(15) 0.0403(12) -0.0191(11) -0.0137(10) 0.0169(11) 
C44 0.0398(11) 0.0491(13) 0.0378(11) -0.0159(10) -0.0092(9) 0.0120(10) 
C45 0.070(2) 0.0489(14) 0.0441(13) -0.0154(11) -0.0213(12) 0.0193(12) 
C46 0.0585(14) 0.0406(12) 0.0432(12) -0.0120(10) -0.0179(11) 0.0146(11) 
C47 0.0487(14) 0.080(2) 0.063(2) -0.0392(15) -0.0195(12) 0.0155(13) 
C48 0.055(2) 0.076(2) 0.056(2) -0.0346(14) -0.0128(12) 0.0131(13) 
C49 0.069(2) 0.0385(12) 0.0442(13) -0.0134(10) -0.0224(12) 0.0073(11) 
C50 0.066(2) 0.072(2) 0.055(2) -0.0136(13) -0.0191(14) -0.0140(14) 
C51 0.061(2) 0.077(2) 0.0429(13) -0.0140(13) -0.0069(12) -0.0066(14) 
O52 0.101(2) 0.0402(9) 0.0490(10) -0.0139(8) -0.0318(10) 0.0074(9) 
C53 0.0583(14) 0.0395(12) 0.0438(12) -0.0130(10) -0.0200(11) -0.0002(10) 
C54 0.0511(13) 0.0367(12) 0.0547(14) -0.0199(10) -0.0200(11) 0.0079(10) 
C55 0.0396(11) 0.0442(13) 0.0467(12) -0.0217(10) -0.0129(9) 0.0029(9) 
C56 0.0376(11) 0.0409(12) 0.0404(11) -0.0136(9) -0.0123(9) 0.0037(9) 
C57 0.0556(14) 0.0431(13) 0.0469(13) -0.0189(10) -0.0152(11) 0.0127(11) 
C58 0.0617(15) 0.0471(13) 0.0395(12) -0.0163(10) -0.0151(11) 0.0085(11) 
C59 0.0351(11) 0.0431(12) 0.0381(11) -0.0157(9) -0.0066(9) 0.0068(9) 
C60 0.0447(12) 0.0409(12) 0.0403(12) -0.0154(9) -0.0053(10) 0.0016(9) 
C61 0.0486(14) 0.0530(15) 0.062(2) -0.0255(12) 0.0009(12) -0.0008(11) 
C62 0.062(2) 0.073(2) 0.083(2) -0.041(2) 0.017(2) -0.0035(15) 
C63 0.093(3) 0.099(3) 0.069(2) -0.056(2) 0.008(2) 0.000(2) 
C64 0.084(2) 0.082(2) 0.067(2) -0.048(2) -0.013(2) 0.006(2) 
C65 0.0593(15) 0.0453(13) 0.0498(13) -0.0206(11) -0.0135(11) 0.0045(11) 
C66 0.0512(14) 0.0419(12) 0.0518(13) -0.0141(10) -0.0206(11) 0.0034(10) 
C67 0.066(2) 0.0468(14) 0.074(2) -0.0141(13) -0.0363(15) -0.0004(12) 
C68 0.047(2) 0.056(2) 0.092(2) -0.004(2) -0.029(2) -0.0023(12) 
C69 0.0397(13) 0.060(2) 0.068(2) 0.0048(14) -0.0083(12) 0.0044(12) 
C70 0.0409(13) 0.0566(15) 0.0448(13) 0.0011(11) -0.0054(10) 0.0078(11) 
C71 0.0389(11) 0.0403(12) 0.0417(12) -0.0072(9) -0.0102(9) 0.0042(9) 
C72 0.0379(11) 0.0435(12) 0.0362(11) -0.0149(9) -0.0081(9) 0.0074(9) 
C73 0.0418(12) 0.0453(13) 0.0402(11) -0.0135(10) -0.0132(9) 0.0056(10) 
C74 0.0453(12) 0.0415(12) 0.0440(12) -0.0115(10) -0.0126(10) 0.0075(10) 
C75 0.0385(11) 0.0414(12) 0.0442(12) -0.0190(10) -0.0043(9) 0.0053(9) 
C76 0.0418(12) 0.0488(13) 0.0515(13) -0.0220(11) -0.0176(10) 0.0092(10) 
C77 0.0450(12) 0.0426(13) 0.0505(13) -0.0158(10) -0.0182(10) 0.0112(10) 
O78 0.0484(9) 0.0420(9) 0.0660(11) -0.0222(8) -0.0196(8) 0.0074(7) 
C79 0.0469(13) 0.0415(13) 0.0488(13) -0.0199(10) -0.0097(10) 0.0044(10) 
C80 0.0434(13) 0.0523(15) 0.0562(14) -0.0229(12) -0.0002(11) 0.0052(11) 
C81 0.0475(13) 0.0476(14) 0.0484(13) -0.0148(11) 0.0027(11) 0.0003(11) 
C82 0.0468(12) 0.0434(12) 0.0379(11) -0.0188(9) -0.0039(9) 0.0014(10) 
C83 0.0422(13) 0.0467(14) 0.062(2) -0.0150(12) 0.0024(11) 0.0045(11) 
C84 0.0486(14) 0.0444(14) 0.061(2) -0.0106(12) 0.0000(12) 0.0006(11) 
C85 0.0499(13) 0.0470(13) 0.0386(12) -0.0121(10) -0.0025(10) 0.0050(11) 
C86 0.0504(13) 0.0346(11) 0.0324(10) -0.0085(8) -0.0070(9) 0.0024(9) 
C87 0.0451(12) 0.0400(12) 0.0350(11) -0.0085(9) -0.0049(9) -0.0040(9) 
C88 0.0570(14) 0.0355(11) 0.0308(10) -0.0098(8) -0.0063(9) -0.0096(10) 
C89 0.0560(14) 0.0341(11) 0.0356(11) -0.0126(9) -0.0067(10) 0.0023(10) 
C90 0.0502(12) 0.0330(11) 0.0319(10) -0.0107(8) -0.0109(9) 0.0047(9) 
C91 0.0538(13) 0.0366(11) 0.0355(11) -0.0153(9) -0.0131(9) 0.0030(10) 
C92 0.0519(13) 0.0456(13) 0.0414(12) -0.0175(10) -0.0139(10) 0.0111(10) 
C93 0.0412(12) 0.0453(13) 0.0372(11) -0.0120(9) -0.0121(9) 0.0052(10) 
C94 0.077(2) 0.0488(14) 0.0327(11) -0.0098(10) -0.0188(11) 0.0004(12) 
C95 0.080(2) 0.0446(14) 0.0329(12) -0.0057(10) -0.0151(12) -0.0054(12) 
C96 0.0426(12) 0.0453(13) 0.0359(11) -0.0125(9) -0.0086(9) -0.0009(10) 
C97 0.0395(11) 0.0456(12) 0.0308(10) -0.0105(9) -0.0094(9) 0.0036(9) 
C98 0.0417(12) 0.0422(12) 0.0367(11) -0.0097(9) -0.0084(9) 0.0042(9) 
O99 0.0709(11) 0.0436(9) 0.0392(8) -0.0107(7) -0.0146(8) -0.0075(8) 
C100 0.0547(14) 0.0404(12) 0.0378(11) -0.0111(9) -0.0107(10) -0.0035(10) 
C101 0.0477(13) 0.0442(13) 0.0519(14) -0.0108(11) -0.0121(11) 0.0072(10) 
C102 0.0356(11) 0.0479(13) 0.0493(13) -0.0105(11) -0.0071(10) 0.0052(10) 
C103 0.0371(11) 0.0423(12) 0.0383(11) -0.0162(9) -0.0094(9) 0.0032(9) 
C104 0.0397(12) 0.0505(13) 0.0443(12) -0.0175(10) -0.0085(10) 0.0082(10) 
C105 0.0440(13) 0.0497(14) 0.0433(12) -0.0134(10) -0.0037(10) -0.0012(11) 
C106 0.0342(11) 0.0400(12) 0.0373(11) -0.0131(9) -0.0083(9) 0.0054(9) 
C107 0.0483(13) 0.0421(12) 0.0424(12) -0.0132(10) -0.0199(10) 0.0079(10) 
C108 0.072(2) 0.0508(14) 0.0519(14) -0.0237(12) -0.0216(13) 0.0152(13) 
C109 0.110(3) 0.074(2) 0.076(2) -0.048(2) -0.041(2) 0.024(2) 
C110 0.112(3) 0.078(2) 0.113(3) -0.056(2) -0.062(3) 0.016(2) 
C111 0.072(2) 0.065(2) 0.099(2) -0.031(2) -0.049(2) 0.001(2) 
C112 0.0501(14) 0.0455(13) 0.0558(14) -0.0097(11) -0.0278(12) 0.0055(11) 
C113 0.0366(12) 0.0531(14) 0.0474(13) -0.0027(11) -0.0165(10) 0.0062(10) 
C114 0.0387(13) 0.074(2) 0.065(2) 0.0059(15) -0.0165(13) 0.0046(13) 
C115 0.046(2) 0.098(3) 0.058(2) 0.001(2) 0.0015(13) 0.026(2) 
C116 0.065(2) 0.084(2) 0.053(2) -0.0170(15) -0.0023(14) 0.034(2) 
C117 0.0572(15) 0.058(2) 0.0467(13) -0.0172(11) -0.0092(11) 0.0197(12) 
C118 0.0373(11) 0.0453(12) 0.0391(11) -0.0069(9) -0.0105(9) 0.0108(10) 
C119 0.0333(10) 0.0438(12) 0.0385(11) -0.0160(9) -0.0073(9) 0.0060(9) 
C120 0.0462(13) 0.0463(13) 0.0503(13) -0.0161(11) -0.0164(11) 0.0112(10) 
C121 0.0539(14) 0.055(2) 0.062(2) -0.0214(12) -0.0272(12) 0.0067(12) 
C122 0.0483(14) 0.0544(15) 0.059(2) -0.0110(12) -0.0247(12) 0.0103(11) 
C123 0.0505(14) 0.0477(14) 0.062(2) -0.0150(12) -0.0210(12) 0.0138(11) 
C124 0.0422(12) 0.0457(13) 0.0513(13) -0.0185(10) -0.0145(10) 0.0105(10) 
O125 0.0815(15) 0.0637(13) 0.095(2) -0.0077(11) -0.0604(13) 0.0063(11) 
C126 0.0524(15) 0.0525(15) 0.065(2) -0.0139(12) -0.0306(13) 0.0134(12) 
C127 0.0465(14) 0.054(2) 0.057(2) -0.0030(12) -0.0143(12) 0.0082(11) 
C128 0.0566(15) 0.0538(14) 0.0434(13) -0.0140(11) -0.0103(11) 0.0172(12) 
C129 0.0477(13) 0.0411(12) 0.0429(12) -0.0165(10) -0.0163(10) 0.0202(10) 
C130 0.0437(13) 0.067(2) 0.0405(12) -0.0170(11) -0.0116(10) 0.0172(11) 
C131 0.061(2) 0.080(2) 0.0509(15) -0.0270(14) -0.0264(13) 0.0215(15) 
C132 0.0615(15) 0.0462(13) 0.0493(13) -0.0214(11) -0.0215(12) 0.0159(11) 
C133 0.0457(12) 0.0484(13) 0.0441(12) -0.0205(10) -0.0143(10) 0.0133(10) 
C134 0.0529(14) 0.0559(15) 0.064(2) -0.0308(13) -0.0226(12) 0.0203(12) 
C135 0.0448(12) 0.0502(13) 0.0364(11) -0.0168(10) -0.0109(9) 0.0132(10) 
N136 0.125(4) 0.131(4) 0.087(3) -0.009(3) 0.017(3) -0.007(3) 
C137 0.110(4) 0.171(7) 0.085(3) -0.019(4) -0.013(3) -0.048(4) 
C138 0.108(4) 0.130(5) 0.209(7) -0.086(5) -0.057(4) 0.007(3) 
N139 0.131(5) 0.214(8) 0.222(8) 0.013(6) 0.031(5) -0.013(5) 
C140 0.070(3) 0.159(6) 0.138(5) -0.040(4) 0.011(3) 0.002(3) 
C141 0.088(3) 0.206(7) 0.114(4) -0.017(4) 0.016(3) 0.020(4) 
N142 0.178(6) 0.175(6) 0.253(8) -0.153(6) 0.060(5) -0.032(5) 
C143 0.124(4) 0.103(4) 0.118(4) -0.056(3) 0.022(3) -0.001(3) 
C144 0.103(3) 0.096(3) 0.121(4) -0.025(3) -0.040(3) 0.007(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 
C1 C2 1.517(3) . ? 
C1 C88 1.520(2) . ? 
C2 C3 1.384(3) . ? 
C2 C7 1.385(3) . ? 
C3 C4 1.381(3) . ? 
C4 C5 1.374(3) . ? 
C5 C6 1.379(4) . ? 
C5 O8 1.398(3) . ? 
C6 C7 1.380(3) . ? 
O8 C9 1.382(3) . ? 
C9 C10 1.377(4) . ? 
C9 C14 1.384(4) . ? 
C10 C11 1.388(4) . ? 
C11 C12 1.390(4) . ? 
C12 C13 1.385(4) . ? 
C12 C15 1.535(3) . ? 
C13 C14 1.379(4) . ? 
C15 C28 1.535(4) . ? 
C15 C16 1.537(4) . ? 
C15 C27 1.539(3) . ? 
C16 C17 1.395(4) . ? 
C16 C21 1.402(4) . ? 
C17 C18 1.371(5) . ? 
C18 C19 1.389(6) . ? 
C19 C20 1.374(6) . ? 
C20 C21 1.405(6) . ? 
C21 C22 1.465(5) . ? 
C22 C27 1.393(5) . ? 
C22 C23 1.405(4) . ? 
C23 C24 1.388(6) . ? 
C24 C25 1.366(6) . ? 
C25 C26 1.411(5) . ? 
C26 C27 1.379(4) . ? 
C28 C33 1.392(4) . ? 
C28 C29 1.393(3) . ? 
C29 C30 1.380(4) . ? 
C30 C31 1.376(4) . ? 
C31 O34 1.381(3) . ? 
C31 C32 1.388(4) . ? 
C32 C33 1.377(4) . ? 
O34 C35 1.404(3) . ? 
C35 C40 1.368(4) . ? 
C35 C36 1.370(4) . ? 
C36 C37 1.397(4) . ? 
C37 C38 1.378(4) . ? 
C38 C39 1.387(4) . ? 
C38 C41 1.523(4) . ? 
C39 C40 1.388(4) . ? 
C41 C42 1.519(3) . ? 
C42 C43 1.383(4) . ? 
C42 C134 1.392(3) . ? 
C43 C44 1.398(3) . ? 
C44 C135 1.387(2) . ? 
C44 C45 1.511(4) . ? 
C45 C46 1.506(3) . ? 
C46 C47 1.377(4) . ? 
C46 C51 1.379(4) . ? 
C47 C48 1.386(4) . ? 
C48 C49 1.378(4) . ? 
C49 C50 1.361(4) . ? 
C49 O52 1.401(3) . ? 
C50 C51 1.395(4) . ? 
O52 C53 1.378(3) . ? 
C53 C54 1.384(4) . ? 
C53 C58 1.385(4) . ? 
C54 C55 1.388(3) . ? 
C55 C56 1.392(3) . ? 
C56 C57 1.397(3) . ? 
C56 C59 1.534(3) . ? 
C57 C58 1.386(3) . ? 
C59 C72 1.525(2) . ? 
C59 C60 1.532(3) . ? 
C59 C71 1.548(3) . ? 
C60 C61 1.377(4) . ? 
C60 C65 1.400(4) . ? 
C61 C62 1.389(4) . ? 
C62 C63 1.378(5) . ? 
C63 C64 1.379(5) . ? 
C64 C65 1.384(4) . ? 
C65 C66 1.458(4) . ? 
C66 C71 1.397(4) . ? 
C66 C67 1.407(4) . ? 
C67 C68 1.371(5) . ? 
C68 C69 1.382(5) . ? 
C69 C70 1.397(4) . ? 
C70 C71 1.386(3) . ? 
C72 C73 1.387(3) . ? 
C72 C77 1.393(3) . ? 
C73 C74 1.384(4) . ? 
C74 C75 1.390(3) . ? 
C75 C76 1.373(3) . ? 
C75 O78 1.386(3) . ? 
C76 C77 1.382(4) . ? 
O78 C79 1.396(3) . ? 
C79 C80 1.370(4) . ? 
C79 C84 1.383(4) . ? 
C80 C81 1.385(4) . ? 
C81 C82 1.385(4) . ? 
C82 C83 1.390(4) . ? 
C82 C85 1.517(3) . ? 
C83 C84 1.383(4) . ? 
C85 C86 1.520(3) . ? 
C86 C91 1.379(3) . ? 
C86 C87 1.395(3) . ? 
C87 C88 1.392(3) . ? 
C88 C89 1.390(4) . ? 
C89 C90 1.388(3) . ? 
C90 C91 1.400(3) . ? 
C90 C92 1.512(3) . ? 
C92 C93 1.508(3) . ? 
C93 C94 1.387(3) . ? 
C93 C98 1.389(3) . ? 
C94 C95 1.381(4) . ? 
C95 C96 1.393(3) . ? 
C96 O99 1.380(3) . ? 
C96 C97 1.379(3) . ? 
C97 C98 1.382(3) . ? 
O99 C100 1.400(3) . ? 
C100 C101 1.369(4) . ? 
C100 C105 1.380(4) . ? 
C101 C102 1.391(3) . ? 
C102 C103 1.385(3) . ? 
C103 C104 1.394(3) . ? 
C103 C106 1.529(3) . ? 
C104 C105 1.388(3) . ? 
C106 C107 1.532(3) . ? 
C106 C119 1.538(3) . ? 
C106 C118 1.539(3) . ? 
C107 C108 1.381(4) . ? 
C107 C112 1.398(4) . ? 
C108 C109 1.386(4) . ? 
C109 C110 1.401(6) . ? 
C110 C111 1.370(6) . ? 
C111 C112 1.394(4) . ? 
C112 C113 1.462(4) . ? 
C113 C118 1.394(4) . ? 
C113 C114 1.400(4) . ? 
C114 C115 1.375(5) . ? 
C115 C116 1.365(5) . ? 
C116 C117 1.382(4) . ? 
C117 C118 1.387(4) . ? 
C119 C124 1.393(3) . ? 
C119 C120 1.393(3) . ? 
C120 C121 1.385(4) . ? 
C121 C122 1.380(4) . ? 
C122 C123 1.381(4) . ? 
C122 O125 1.386(3) . ? 
C123 C124 1.384(4) . ? 
O125 C126 1.404(3) . ? 
C126 C131 1.361(4) . ? 
C126 C127 1.382(4) . ? 
C127 C128 1.374(4) . ? 
C128 C129 1.382(4) . ? 
C129 C130 1.391(3) . ? 
C129 C132 1.516(4) . ? 
C130 C131 1.395(4) . ? 
C132 C133 1.520(3) . ? 
C133 C134 1.384(4) . ? 
C133 C135 1.391(4) . ? 
N136 C137 1.054(8) . ? 
C137 C138 1.560(10) . ? 
N139 C140 1.151(9) . ? 
C140 C141 1.379(9) . ? 
N142 C143 1.176(7) . ? 
C143 C144 1.403(7) . ? 

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 
C2 C1 C88 116.3(2) . . ? 
C3 C2 C7 118.0(2) . . ? 
C3 C2 C1 120.9(2) . . ? 
C7 C2 C1 120.9(2) . . ? 
C4 C3 C2 121.1(2) . . ? 
C5 C4 C3 119.4(2) . . ? 
C4 C5 C6 121.0(2) . . ? 
C4 C5 O8 116.2(2) . . ? 
C6 C5 O8 122.4(2) . . ? 
C5 C6 C7 118.6(2) . . ? 
C6 C7 C2 121.9(2) . . ? 
C9 O8 C5 120.6(2) . . ? 
C10 C9 O8 123.9(2) . . ? 
C10 C9 C14 120.1(3) . . ? 
O8 C9 C14 115.9(3) . . ? 
C9 C10 C11 120.0(2) . . ? 
C10 C11 C12 121.0(3) . . ? 
C13 C12 C11 117.6(2) . . ? 
C13 C12 C15 120.0(2) . . ? 
C11 C12 C15 122.3(3) . . ? 
C14 C13 C12 122.2(2) . . ? 
C13 C14 C9 119.1(3) . . ? 
C12 C15 C28 110.9(2) . . ? 
C12 C15 C16 114.6(2) . . ? 
C28 C15 C16 108.4(2) . . ? 
C12 C15 C27 109.5(2) . . ? 
C28 C15 C27 112.7(2) . . ? 
C16 C15 C27 100.5(2) . . ? 
C17 C16 C21 119.4(3) . . ? 
C17 C16 C15 129.4(3) . . ? 
C21 C16 C15 111.2(2) . . ? 
C18 C17 C16 119.6(3) . . ? 
C17 C18 C19 121.2(4) . . ? 
C20 C19 C18 120.3(4) . . ? 
C19 C20 C21 119.2(4) . . ? 
C16 C21 C20 120.2(3) . . ? 
C16 C21 C22 108.0(3) . . ? 
C20 C21 C22 131.7(3) . . ? 
C27 C22 C23 120.8(4) . . ? 
C27 C22 C21 109.5(3) . . ? 
C23 C22 C21 129.7(4) . . ? 
C24 C23 C22 117.6(4) . . ? 
C25 C24 C23 121.6(3) . . ? 
C24 C25 C26 121.2(4) . . ? 
C27 C26 C25 117.8(4) . . ? 
C26 C27 C22 121.1(3) . . ? 
C26 C27 C15 128.2(3) . . ? 
C22 C27 C15 110.7(3) . . ? 
C33 C28 C29 117.3(2) . . ? 
C33 C28 C15 119.7(2) . . ? 
C29 C28 C15 122.9(2) . . ? 
C30 C29 C28 121.2(2) . . ? 
C31 C30 C29 120.2(2) . . ? 
C30 C31 O34 117.4(2) . . ? 
C30 C31 C32 120.1(2) . . ? 
O34 C31 C32 122.4(2) . . ? 
C33 C32 C31 119.0(2) . . ? 
C32 C33 C28 122.2(2) . . ? 
C31 O34 C35 117.9(2) . . ? 
C40 C35 C36 121.8(2) . . ? 
C40 C35 O34 120.2(3) . . ? 
C36 C35 O34 117.9(2) . . ? 
C35 C36 C37 118.6(3) . . ? 
C38 C37 C36 121.3(3) . . ? 
C37 C38 C39 118.1(3) . . ? 
C37 C38 C41 120.3(3) . . ? 
C39 C38 C41 121.5(3) . . ? 
C38 C39 C40 121.4(3) . . ? 
C35 C40 C39 118.8(3) . . ? 
C42 C41 C38 115.5(2) . . ? 
C43 C42 C134 118.5(2) . . ? 
C43 C42 C41 119.6(2) . . ? 
C134 C42 C41 121.9(2) . . ? 
C42 C43 C44 121.7(2) . . ? 
C135 C44 C43 118.2(2) . . ? 
C135 C44 C45 123.4(2) . . ? 
C43 C44 C45 118.4(2) . . ? 
C46 C45 C44 115.5(2) . . ? 
C47 C46 C51 118.3(2) . . ? 
C47 C46 C45 120.3(2) . . ? 
C51 C46 C45 121.4(2) . . ? 
C46 C47 C48 121.0(3) . . ? 
C49 C48 C47 119.3(3) . . ? 
C50 C49 C48 121.1(2) . . ? 
C50 C49 O52 120.2(3) . . ? 
C48 C49 O52 118.7(3) . . ? 
C49 C50 C51 118.8(3) . . ? 
C46 C51 C50 121.5(3) . . ? 
C53 O52 C49 115.7(2) . . ? 
O52 C53 C54 116.8(2) . . ? 
O52 C53 C58 123.1(2) . . ? 
C54 C53 C58 120.1(2) . . ? 
C53 C54 C55 119.7(2) . . ? 
C54 C55 C56 121.7(2) . . ? 
C55 C56 C57 117.1(2) . . ? 
C55 C56 C59 122.9(2) . . ? 
C57 C56 C59 119.8(2) . . ? 
C58 C57 C56 122.1(2) . . ? 
C53 C58 C57 119.3(2) . . ? 
C72 C59 C60 110.1(2) . . ? 
C72 C59 C56 113.4(2) . . ? 
C60 C59 C56 111.6(2) . . ? 
C72 C59 C71 114.7(2) . . ? 
C60 C59 C71 100.2(2) . . ? 
C56 C59 C71 106.0(2) . . ? 
C61 C60 C65 120.8(2) . . ? 
C61 C60 C59 128.2(2) . . ? 
C65 C60 C59 111.0(2) . . ? 
C60 C61 C62 118.5(3) . . ? 
C63 C62 C61 120.9(3) . . ? 
C62 C63 C64 120.8(3) . . ? 
C63 C64 C65 119.1(3) . . ? 
C64 C65 C60 119.9(3) . . ? 
C64 C65 C66 131.2(3) . . ? 
C60 C65 C66 108.8(2) . . ? 
C71 C66 C67 119.8(3) . . ? 
C71 C66 C65 108.9(2) . . ? 
C67 C66 C65 131.3(3) . . ? 
C68 C67 C66 119.2(3) . . ? 
C67 C68 C69 120.8(3) . . ? 
C68 C69 C70 121.0(3) . . ? 
C71 C70 C69 118.5(3) . . ? 
C70 C71 C66 120.6(2) . . ? 
C70 C71 C59 128.8(2) . . ? 
C66 C71 C59 110.5(2) . . ? 
C73 C72 C77 117.1(2) . . ? 
C73 C72 C59 120.9(2) . . ? 
C77 C72 C59 121.8(2) . . ? 
C74 C73 C72 122.3(2) . . ? 
C73 C74 C75 119.1(2) . . ? 
C76 C75 O78 115.0(2) . . ? 
C76 C75 C74 119.8(2) . . ? 
O78 C75 C74 125.1(2) . . ? 
C75 C76 C77 120.3(2) . . ? 
C76 C77 C72 121.3(2) . . ? 
C75 O78 C79 119.3(2) . . ? 
C80 C79 C84 120.5(2) . . ? 
C80 C79 O78 117.6(2) . . ? 
C84 C79 O78 121.8(2) . . ? 
C79 C80 C81 119.9(2) . . ? 
C82 C81 C80 120.9(2) . . ? 
C81 C82 C83 118.1(2) . . ? 
C81 C82 C85 119.7(2) . . ? 
C83 C82 C85 122.0(2) . . ? 
C84 C83 C82 121.4(2) . . ? 
C83 C84 C79 119.2(2) . . ? 
C82 C85 C86 115.5(2) . . ? 
C91 C86 C87 119.0(2) . . ? 
C91 C86 C85 121.3(2) . . ? 
C87 C86 C85 119.7(2) . . ? 
C88 C87 C86 120.9(2) . . ? 
C89 C88 C87 118.6(2) . . ? 
C89 C88 C1 121.9(2) . . ? 
C87 C88 C1 119.4(2) . . ? 
C90 C89 C88 122.0(2) . . ? 
C89 C90 C91 117.9(2) . . ? 
C89 C90 C92 120.0(2) . . ? 
C91 C90 C92 122.1(2) . . ? 
C86 C91 C90 121.7(2) . . ? 
C93 C92 C90 115.6(2) . . ? 
C94 C93 C98 117.0(2) . . ? 
C94 C93 C92 120.8(2) . . ? 
C98 C93 C92 122.2(2) . . ? 
C95 C94 C93 122.1(2) . . ? 
C94 C95 C96 119.5(2) . . ? 
O99 C96 C97 116.6(2) . . ? 
O99 C96 C95 124.0(2) . . ? 
C97 C96 C95 119.4(2) . . ? 
C96 C97 C98 120.0(2) . . ? 
C97 C98 C93 121.9(2) . . ? 
C96 O99 C100 115.9(2) . . ? 
C101 C100 C105 121.2(2) . . ? 
C101 C100 O99 119.8(2) . . ? 
C105 C100 O99 119.0(2) . . ? 
C100 C101 C102 118.8(2) . . ? 
C103 C102 C101 122.0(2) . . ? 
C102 C103 C104 117.6(2) . . ? 
C102 C103 C106 120.6(2) . . ? 
C104 C103 C106 121.5(2) . . ? 
C105 C104 C103 121.1(2) . . ? 
C100 C105 C104 119.3(2) . . ? 
C103 C106 C107 109.9(2) . . ? 
C103 C106 C119 114.7(2) . . ? 
C107 C106 C119 110.7(2) . . ? 
C103 C106 C118 113.3(2) . . ? 
C107 C106 C118 100.6(2) . . ? 
C119 C106 C118 106.8(2) . . ? 
C108 C107 C112 121.2(2) . . ? 
C108 C107 C106 128.3(2) . . ? 
C112 C107 C106 110.4(2) . . ? 
C107 C108 C109 118.4(3) . . ? 
C108 C109 C110 120.0(3) . . ? 
C111 C110 C109 121.9(3) . . ? 
C110 C111 C112 118.0(3) . . ? 
C111 C112 C107 120.4(3) . . ? 
C111 C112 C113 130.4(3) . . ? 
C107 C112 C113 109.2(2) . . ? 
C118 C113 C114 120.3(3) . . ? 
C118 C113 C112 108.5(2) . . ? 
C114 C113 C112 131.2(3) . . ? 
C115 C114 C113 118.4(3) . . ? 
C116 C115 C114 121.0(3) . . ? 
C115 C116 C117 121.7(3) . . ? 
C116 C117 C118 118.3(3) . . ? 
C117 C118 C113 120.3(2) . . ? 
C117 C118 C106 128.9(2) . . ? 
C113 C118 C106 110.8(2) . . ? 
C124 C119 C120 117.3(2) . . ? 
C124 C119 C106 120.9(2) . . ? 
C120 C119 C106 121.2(2) . . ? 
C121 C120 C119 121.7(2) . . ? 
C122 C121 C120 119.4(2) . . ? 
C121 C122 C123 120.4(2) . . ? 
C121 C122 O125 124.9(3) . . ? 
C123 C122 O125 114.5(2) . . ? 
C122 C123 C124 119.5(2) . . ? 
C123 C124 C119 121.6(2) . . ? 
C122 O125 C126 119.9(2) . . ? 
C131 C126 C127 120.9(3) . . ? 
C131 C126 O125 122.0(3) . . ? 
C127 C126 O125 116.8(3) . . ? 
C128 C127 C126 119.0(3) . . ? 
C127 C128 C129 122.1(2) . . ? 
C128 C129 C130 117.7(2) . . ? 
C128 C129 C132 120.9(2) . . ? 
C130 C129 C132 121.4(2) . . ? 
C129 C130 C131 120.8(3) . . ? 
C126 C131 C130 119.6(3) . . ? 
C129 C132 C133 113.4(2) . . ? 
C134 C133 C135 118.8(2) . . ? 
C134 C133 C132 120.7(2) . . ? 
C135 C133 C132 120.5(2) . . ? 
C133 C134 C42 121.3(2) . . ? 
C44 C135 C133 121.5(2) . . ? 
N136 C137 C138 175.3(7) . . ? 
N139 C140 C141 177.8(9) . . ? 
N142 C143 C144 177.1(6) . . ? 

_refine_diff_density_max    0.611 
_refine_diff_density_min   -0.277 
_refine_diff_density_rms    0.045