# 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_global

_journal_coden_Cambridge      440

loop_
_publ_author_name
'E. Huskowska'
'I. Turowska-Tyrk'
'J. Legendziewicz'
'J. P. Riehl'

_publ_contact_author_name     	'Prof J Legendziewicz'  
_publ_contact_author_address 
;
University of Wroclaw
Faculty of Chemistry
14 F. Joliot-Curie Street
Wroclaw
50-383
POLAND
;

_publ_contact_author_email       '?'

_publ_requested_journal       'New Journal of Chemistry'


_publ_section_title		
;
The structure and spectroscopy of lanthanide (III)
complexes with 2,2'-bipyridine-1,1'-dioxide in solution and in the solid
state: effects of ionic size and solvent on photophysics, ligand structure
and coordination
;

data_LUbpy 
_database_code_CSD                  178801

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_formula_sum 
'C40 H36 Cl3 Lu N8 O22' 
_chemical_formula_weight          1262.09 

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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Lu'  'Lu'  -0.4720   5.8584 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'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            'orthorhombic' 
_symmetry_space_group_name_H-M    'P n a 21'

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' 

_cell_length_a                    14.2770(10) 
_cell_length_b                    23.8122(18) 
_cell_length_c                    13.4358(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4567.7(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     3750 
_cell_measurement_theta_min       4 
_cell_measurement_theta_max       20 

_exptl_crystal_description        'cuboid' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_size_max           0.08 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.835 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2520 
_exptl_absorpt_coefficient_mu     2.433 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.8291 
_exptl_absorpt_correction_T_max   0.9089 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       100(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_type   'Kuma KM4CCD diffractometer' 
_diffrn_measurement_method        '\w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             27264 
_diffrn_reflns_av_R_equivalents   0.0669 
_diffrn_reflns_av_sigmaI/netI     0.0728 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -29 
_diffrn_reflns_limit_k_max        29 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.30 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              6436 
_reflns_number_gt                 5317 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Kuma KM4CCD software 1998' 
_computing_cell_refinement        'Kuma KM4CCD software 1998'  
_computing_data_reduction         'Kuma KM4CCD software 1998' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEP-3 1997' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness 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 threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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^)+(0.0270P)^2^+27.8181P] 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     mixed 
_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    -0.001(15) 
_refine_ls_number_reflns          6436 
_refine_ls_number_parameters      667 
_refine_ls_number_restraints      314 
_refine_ls_R_factor_all           0.0812 
_refine_ls_R_factor_gt            0.0614 
_refine_ls_wR_factor_ref          0.1131 
_refine_ls_wR_factor_gt           0.1069 
_refine_ls_goodness_of_fit_ref    1.164 
_refine_ls_restrained_S_all       1.144 
_refine_ls_shift/su_max           0.086 
_refine_ls_shift/su_mean          0.002 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Lu1 Lu 0.25422(3) 0.027115(15) 0.29496(7) 0.01306(10) Uani 1 d . . . 
O1 O 0.3836(5) 0.0788(3) 0.3423(6) 0.0152(19) Uani 1 d U . . 
N1 N 0.3796(6) 0.1330(4) 0.3693(7) 0.013(2) Uani 1 d U . . 
C11 C 0.3965(6) 0.1707(4) 0.2998(13) 0.0162(18) Uani 1 d U . . 
H11 H 0.4052 0.1588 0.2329 0.019 Uiso 1 calc R . . 
C12 C 0.4017(7) 0.2278(4) 0.3224(9) 0.0196(19) Uani 1 d U . . 
H12 H 0.4102 0.2549 0.2713 0.024 Uiso 1 calc R . . 
C13 C 0.3942(8) 0.2441(5) 0.4218(9) 0.0198(18) Uani 1 d U . . 
H13 H 0.4039 0.2822 0.4402 0.024 Uiso 1 calc R . . 
C14 C 0.3724(9) 0.2038(5) 0.4946(10) 0.0178(19) Uani 1 d U . . 
H14 H 0.3622 0.2147 0.5617 0.021 Uiso 1 calc R . . 
C15 C 0.3659(8) 0.1474(5) 0.4669(9) 0.0155(18) Uani 1 d U . . 
O2 O 0.2221(5) 0.0712(4) 0.4446(7) 0.019(2) Uani 1 d U . . 
N2 N 0.2743(6) 0.0676(4) 0.5273(7) 0.015(2) Uani 1 d U . . 
C21 C 0.2540(8) 0.0294(5) 0.5980(8) 0.0177(19) Uani 1 d U . . 
H21 H 0.2058 0.0028 0.5853 0.021 Uiso 1 calc R . . 
C22 C 0.2996(8) 0.0272(5) 0.6864(9) 0.0199(18) Uani 1 d U . . 
H22 H 0.2834 -0.0003 0.7348 0.024 Uiso 1 calc R . . 
C23 C 0.3709(8) 0.0660(5) 0.7052(9) 0.0183(18) Uani 1 d U . . 
H23 H 0.4027 0.0668 0.7673 0.022 Uiso 1 calc R . . 
C24 C 0.3933(8) 0.1030(5) 0.6306(9) 0.0159(18) Uani 1 d U . . 
H24 H 0.4428 0.1289 0.6411 0.019 Uiso 1 calc R . . 
C25 C 0.3475(8) 0.1038(5) 0.5427(9) 0.0157(18) Uani 1 d U . . 
O3 O 0.1239(5) -0.0256(3) 0.3228(5) 0.0122(19) Uani 1 d U . . 
N3 N 0.0891(6) -0.0303(4) 0.4144(8) 0.017(2) Uani 1 d U . . 
C31 C 0.0245(8) 0.0067(5) 0.4449(9) 0.019(2) Uani 1 d U . . 
H31 H 0.0056 0.0360 0.4012 0.023 Uiso 1 calc R . . 
C32 C -0.0147(8) 0.0033(6) 0.5374(10) 0.022(2) Uani 1 d U . . 
H32 H -0.0589 0.0305 0.5592 0.027 Uiso 1 calc R . . 
C33 C 0.0123(9) -0.0418(5) 0.5999(10) 0.025(2) Uani 1 d U . . 
H33 H -0.0157 -0.0466 0.6636 0.029 Uiso 1 calc R . . 
C34 C 0.0797(8) -0.0783(5) 0.5666(9) 0.0215(19) Uani 1 d U . . 
H34 H 0.1007 -0.1074 0.6095 0.026 Uiso 1 calc R . . 
C35 C 0.1178(8) -0.0741(5) 0.4725(9) 0.0194(19) Uani 1 d U . . 
O4 O 0.2921(5) -0.0391(3) 0.4143(6) 0.0163(19) Uani 1 d U . . 
N4 N 0.2734(6) -0.0941(4) 0.4043(8) 0.017(2) Uani 1 d U . . 
C41 C 0.3411(9) -0.1277(5) 0.3714(10) 0.021(2) Uani 1 d U . . 
H41 H 0.3994 -0.1125 0.3502 0.025 Uiso 1 calc R . . 
C42 C 0.3253(8) -0.1849(5) 0.3687(10) 0.0219(19) Uani 1 d U . . 
H42 H 0.3731 -0.2095 0.3460 0.026 Uiso 1 calc R . . 
C43 C 0.2390(8) -0.2064(5) 0.3995(9) 0.0245(19) Uani 1 d U . . 
H43 H 0.2269 -0.2456 0.3957 0.029 Uiso 1 calc R . . 
C44 C 0.1715(10) -0.1702(6) 0.4356(11) 0.022(2) Uani 1 d U . . 
H44 H 0.1148 -0.1850 0.4617 0.027 Uiso 1 calc R . . 
C45 C 0.1846(9) -0.1140(5) 0.4345(10) 0.019(2) Uani 1 d U . . 
O5 O 0.3850(5) -0.0223(3) 0.2419(6) 0.0127(18) Uani 1 d U . . 
N5 N 0.4157(6) -0.0148(4) 0.1504(8) 0.015(2) Uani 1 d U . . 
C51 C 0.4767(8) 0.0269(5) 0.1293(10) 0.021(2) Uani 1 d U . . 
H51 H 0.4952 0.0519 0.1807 0.025 Uiso 1 calc R . . 
C52 C 0.5127(8) 0.0339(5) 0.0357(10) 0.0225(19) Uani 1 d U . . 
H52 H 0.5550 0.0636 0.0213 0.027 Uiso 1 calc R . . 
C53 C 0.4852(8) -0.0041(5) -0.0380(10) 0.0229(19) Uani 1 d U . . 
H53 H 0.5109 -0.0010 -0.1030 0.027 Uiso 1 calc R . . 
C54 C 0.4221(8) -0.0455(5) -0.0178(9) 0.0196(19) Uani 1 d U . . 
H54 H 0.4020 -0.0702 -0.0691 0.023 Uiso 1 calc R . . 
C55 C 0.3871(7) -0.0514(5) 0.0784(9) 0.0162(18) Uani 1 d U . . 
O6 O 0.2160(5) -0.0230(3) 0.1513(6) 0.0155(18) Uani 1 d U . . 
N6 N 0.2339(7) -0.0777(4) 0.1432(8) 0.018(2) Uani 1 d U . . 
C61 C 0.1702(9) -0.1161(5) 0.1694(10) 0.019(2) Uani 1 d U . . 
H61 H 0.1127 -0.1034 0.1971 0.023 Uiso 1 calc R . . 
C62 C 0.1833(9) -0.1713(6) 0.1586(11) 0.022(2) Uani 1 d U . . 
H62 H 0.1359 -0.1972 0.1774 0.026 Uiso 1 calc R . . 
C63 C 0.2700(7) -0.1906(5) 0.1183(9) 0.0206(19) Uani 1 d U . . 
H63 H 0.2818 -0.2296 0.1105 0.025 Uiso 1 calc R . . 
C64 C 0.3359(8) -0.1515(5) 0.0911(9) 0.0198(18) Uani 1 d U . . 
H64 H 0.3934 -0.1633 0.0623 0.024 Uiso 1 calc R . . 
C65 C 0.3182(8) -0.0943(5) 0.1056(9) 0.0163(18) Uani 1 d U . . 
O7 O 0.1297(5) 0.0875(3) 0.2690(6) 0.015(2) Uani 1 d U . . 
N7 N 0.1428(6) 0.1440(4) 0.2761(8) 0.017(2) Uani 1 d U . . 
C71 C 0.1257(9) 0.1706(5) 0.3635(11) 0.025(2) Uani 1 d U . . 
H71 H 0.1063 0.1503 0.4208 0.030 Uiso 1 calc R . . 
C72 C 0.1378(9) 0.2291(5) 0.3667(11) 0.026(2) Uani 1 d U . . 
H72 H 0.1290 0.2484 0.4279 0.031 Uiso 1 calc R . . 
C73 C 0.1618(7) 0.2586(5) 0.2838(11) 0.0251(19) Uani 1 d U . . 
H73 H 0.1697 0.2981 0.2866 0.030 Uiso 1 calc R . . 
C74 C 0.1745(9) 0.2298(5) 0.1952(11) 0.025(2) Uani 1 d U . . 
H74 H 0.1893 0.2497 0.1360 0.030 Uiso 1 calc R . . 
C75 C 0.1657(8) 0.1720(5) 0.1933(10) 0.0220(19) Uani 1 d U . . 
O8 O 0.2933(6) 0.0862(4) 0.1652(7) 0.020(2) Uani 1 d U . . 
N8 N 0.2353(6) 0.0987(4) 0.0894(7) 0.013(2) Uani 1 d U . . 
C81 C 0.2441(9) 0.0685(5) 0.0050(9) 0.022(2) Uani 1 d U . . 
H81 H 0.2864 0.0377 0.0020 0.026 Uiso 1 calc R . . 
C82 C 0.1906(8) 0.0830(5) -0.0774(10) 0.026(2) Uani 1 d U . . 
H82 H 0.1973 0.0629 -0.1381 0.031 Uiso 1 calc R . . 
C83 C 0.1286(9) 0.1259(5) -0.0706(10) 0.026(2) Uani 1 d U . . 
H83 H 0.0897 0.1345 -0.1259 0.031 Uiso 1 calc R . . 
C84 C 0.1211(9) 0.1574(5) 0.0155(10) 0.0236(19) Uani 1 d U . . 
H84 H 0.0802 0.1889 0.0186 0.028 Uiso 1 calc R . . 
C85 C 0.1758(8) 0.1419(5) 0.0994(10) 0.0207(19) Uani 1 d U . . 
Cl1A Cl 0.4465(2) 0.18929(12) 0.0143(3) 0.0217(7) Uani 1 d . . . 
O1A O 0.4288(7) 0.1479(4) -0.0629(8) 0.041(3) Uani 1 d . . . 
O2A O 0.4894(6) 0.2373(3) -0.0317(7) 0.031(2) Uani 1 d . . . 
O3A O 0.3625(7) 0.2059(4) 0.0642(8) 0.043(3) Uani 1 d . . . 
O4A O 0.5112(7) 0.1661(4) 0.0858(8) 0.041(3) Uani 1 d . . . 
Cl1B Cl 0.0917(2) 0.16791(14) 0.6508(3) 0.0263(7) Uani 1 d . . . 
O1B O 0.0411(10) 0.1975(8) 0.5802(10) 0.094(6) Uani 1 d . . . 
O2B O 0.0758(17) 0.1972(9) 0.7366(10) 0.176(12) Uani 1 d . . . 
O3B O 0.1878(7) 0.1695(4) 0.6267(13) 0.079(5) Uani 1 d . . . 
O4B O 0.0712(9) 0.1121(5) 0.664(2) 0.140(9) Uani 1 d . . . 
Cl1C Cl 0.8218(3) 0.10128(13) 0.3376(2) 0.0311(8) Uani 1 d D . . 
O1C O 0.8527(9) 0.0467(4) 0.3083(13) 0.084(5) Uani 1 d . . . 
O2C O 0.8743(9) 0.1410(5) 0.2820(12) 0.083(5) Uani 1 d . . . 
O3C O 0.8499(12) 0.1060(6) 0.4404(11) 0.100(6) Uani 1 d . . . 
O4C O 0.7289(7) 0.1064(5) 0.3314(10) 0.071(4) Uani 1 d D . . 
OW1 O -0.0486(7) 0.2894(4) 0.7398(8) 0.039(3) Uani 1 d . . . 
OW2 O 0.6962(16) 0.1262(8) 0.126(2) 0.202(14) Uani 1 d . . . 

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 
Lu1 0.01198(16) 0.01543(17) 0.01177(17) -0.0002(4) 0.0001(3) -0.0007(2) 
O1 0.016(4) 0.010(4) 0.019(4) -0.004(3) 0.007(3) -0.009(3) 
N1 0.013(4) 0.016(5) 0.011(4) 0.005(4) 0.003(4) -0.002(4) 
C11 0.018(4) 0.012(4) 0.019(4) 0.002(5) -0.005(5) 0.000(3) 
C12 0.019(3) 0.016(4) 0.024(4) 0.002(4) -0.001(4) -0.001(3) 
C13 0.018(4) 0.017(4) 0.025(4) -0.002(4) -0.001(4) -0.001(3) 
C14 0.017(4) 0.015(4) 0.021(4) -0.004(3) 0.001(4) 0.000(3) 
C15 0.014(4) 0.015(4) 0.018(4) -0.008(3) 0.003(3) 0.001(3) 
O2 0.006(3) 0.030(4) 0.020(4) -0.007(4) -0.003(3) -0.003(3) 
N2 0.018(5) 0.018(4) 0.008(5) -0.003(4) 0.001(4) -0.005(4) 
C21 0.023(4) 0.017(4) 0.014(4) 0.005(4) 0.005(4) 0.003(5) 
C22 0.026(4) 0.019(4) 0.015(4) 0.001(4) 0.004(4) -0.001(4) 
C23 0.023(4) 0.017(4) 0.015(4) -0.002(3) 0.001(3) -0.001(3) 
C24 0.017(4) 0.014(4) 0.017(4) -0.005(3) 0.000(3) 0.000(3) 
C25 0.017(4) 0.013(4) 0.018(4) -0.005(3) 0.002(3) 0.000(3) 
O3 0.014(3) 0.015(3) 0.007(5) 0.004(3) -0.001(3) -0.001(3) 
N3 0.012(4) 0.020(5) 0.018(5) 0.004(4) 0.003(4) 0.001(4) 
C31 0.014(4) 0.030(5) 0.012(5) -0.006(4) 0.002(4) -0.003(4) 
C32 0.018(4) 0.032(4) 0.017(4) -0.007(4) 0.000(4) -0.008(4) 
C33 0.024(4) 0.030(4) 0.019(4) -0.005(4) 0.000(4) -0.012(4) 
C34 0.026(4) 0.023(4) 0.016(4) -0.003(4) -0.001(4) -0.013(4) 
C35 0.023(4) 0.020(4) 0.015(4) -0.002(4) 0.001(3) -0.012(3) 
O4 0.014(4) 0.014(4) 0.020(4) 0.005(3) 0.002(3) -0.002(3) 
N4 0.015(4) 0.013(4) 0.021(5) -0.003(4) -0.001(4) -0.002(4) 
C41 0.028(5) 0.018(5) 0.018(5) 0.000(4) -0.001(4) 0.008(4) 
C42 0.028(4) 0.016(4) 0.022(4) 0.001(4) -0.005(4) 0.008(4) 
C43 0.029(4) 0.019(4) 0.025(4) 0.003(3) -0.003(4) 0.003(4) 
C44 0.028(4) 0.018(4) 0.021(4) 0.002(4) 0.002(4) -0.002(4) 
C45 0.024(4) 0.020(4) 0.015(4) 0.001(4) 0.001(4) -0.006(4) 
O5 0.016(4) 0.012(4) 0.011(4) -0.006(3) -0.001(3) -0.002(3) 
N5 0.009(3) 0.015(4) 0.020(4) 0.000(3) 0.003(3) 0.007(3) 
C51 0.015(4) 0.023(5) 0.024(5) 0.001(5) -0.001(4) 0.000(4) 
C52 0.016(4) 0.025(4) 0.027(4) 0.000(4) 0.003(4) 0.004(4) 
C53 0.017(4) 0.026(4) 0.025(4) -0.002(4) -0.003(4) 0.006(4) 
C54 0.017(4) 0.022(4) 0.020(4) -0.006(4) -0.005(3) 0.010(3) 
C55 0.012(4) 0.021(4) 0.016(4) -0.007(4) -0.001(3) 0.006(3) 
O6 0.012(3) 0.013(4) 0.021(4) -0.003(4) -0.004(3) 0.002(3) 
N6 0.019(5) 0.013(4) 0.021(5) -0.006(4) -0.002(4) 0.004(4) 
C61 0.018(5) 0.022(5) 0.018(5) -0.011(4) 0.002(4) -0.003(4) 
C62 0.019(4) 0.022(4) 0.025(4) -0.008(4) 0.003(4) 0.001(4) 
C63 0.019(4) 0.019(4) 0.024(4) -0.008(4) 0.003(4) 0.005(3) 
C64 0.020(4) 0.020(4) 0.020(4) -0.008(4) 0.003(3) 0.004(3) 
C65 0.014(4) 0.020(4) 0.015(4) -0.009(3) 0.001(3) 0.000(3) 
O7 0.012(3) 0.011(4) 0.022(5) 0.006(3) 0.004(3) -0.003(3) 
N7 0.012(4) 0.014(4) 0.025(7) -0.006(4) -0.006(4) 0.005(3) 
C71 0.026(5) 0.021(5) 0.029(5) -0.010(4) -0.006(5) 0.012(4) 
C72 0.024(4) 0.022(4) 0.032(5) -0.015(4) -0.006(4) 0.008(4) 
C73 0.022(4) 0.018(4) 0.036(5) -0.009(4) 0.001(4) 0.001(3) 
C74 0.020(4) 0.019(4) 0.034(4) -0.003(4) 0.005(4) 0.002(4) 
C75 0.017(4) 0.019(4) 0.030(4) 0.002(4) 0.004(4) 0.001(4) 
O8 0.017(4) 0.027(4) 0.018(4) 0.012(4) 0.001(4) 0.003(3) 
N8 0.012(4) 0.012(4) 0.014(4) 0.001(4) 0.006(4) -0.003(4) 
C81 0.022(5) 0.028(5) 0.015(5) 0.008(4) -0.002(5) -0.001(5) 
C82 0.028(4) 0.031(4) 0.019(4) 0.011(4) -0.001(4) -0.002(4) 
C83 0.029(4) 0.030(4) 0.020(4) 0.014(4) 0.001(4) 0.002(4) 
C84 0.024(4) 0.025(4) 0.023(4) 0.013(4) 0.001(4) 0.001(4) 
C85 0.019(4) 0.018(4) 0.025(4) 0.008(4) 0.003(4) -0.002(4) 
Cl1A 0.0252(15) 0.0171(14) 0.0227(17) 0.0071(14) -0.0001(14) -0.0027(13) 
O1A 0.049(6) 0.024(5) 0.050(7) 0.005(5) -0.019(6) -0.013(5) 
O2A 0.032(5) 0.023(6) 0.036(5) 0.001(4) 0.016(4) 0.002(4) 
O3A 0.030(6) 0.049(7) 0.050(8) 0.017(6) 0.018(5) 0.009(5) 
O4A 0.045(6) 0.043(6) 0.036(6) 0.006(5) -0.019(5) -0.003(5) 
Cl1B 0.0270(16) 0.0279(17) 0.0240(18) -0.0014(15) 0.0028(14) -0.0022(14) 
O1B 0.075(9) 0.173(15) 0.032(8) 0.036(9) 0.006(7) 0.077(10) 
O2B 0.29(3) 0.22(2) 0.023(7) 0.012(10) 0.017(11) 0.23(2) 
O3B 0.023(5) 0.032(6) 0.182(17) -0.006(8) -0.004(8) 0.007(5) 
O4B 0.044(8) 0.047(8) 0.33(3) -0.032(13) 0.044(12) -0.016(6) 
Cl1C 0.051(2) 0.0230(16) 0.0193(15) -0.0047(14) 0.0059(16) -0.0009(15) 
O1C 0.112(9) 0.019(4) 0.122(12) -0.002(7) -0.104(10) -0.006(5) 
O2C 0.108(9) 0.058(7) 0.084(12) -0.014(9) 0.031(10) -0.052(7) 
O3C 0.149(15) 0.085(10) 0.066(10) -0.012(9) -0.042(11) 0.049(10) 
O4C 0.050(7) 0.060(7) 0.104(13) 0.029(7) 0.022(7) 0.003(5) 
OW1 0.059(6) 0.022(5) 0.036(6) 0.010(4) -0.004(5) 0.010(5) 
OW2 0.18(2) 0.086(14) 0.34(4) 0.074(18) 0.15(2) 0.060(13) 

_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 
Lu1 O3 2.276(7) . ? 
Lu1 O8 2.308(8) . ? 
Lu1 O1 2.310(7) . ? 
Lu1 O7 2.313(7) . ? 
Lu1 O4 2.313(8) . ? 
Lu1 O2 2.314(9) . ? 
Lu1 O5 2.319(8) . ? 
Lu1 O6 2.334(8) . ? 
O1 N1 1.341(11) . ? 
N1 C11 1.319(16) . ? 
N1 C15 1.370(15) . ? 
C11 C12 1.394(14) . ? 
C12 C13 1.395(16) . ? 
C13 C14 1.405(17) . ? 
C14 C15 1.396(15) . ? 
C15 C25 1.478(16) . ? 
O2 N2 1.340(12) . ? 
N2 C21 1.347(14) . ? 
N2 C25 1.369(14) . ? 
C21 C22 1.356(16) . ? 
C22 C23 1.399(16) . ? 
C23 C24 1.371(16) . ? 
C24 C25 1.351(16) . ? 
O3 N3 1.332(11) . ? 
N3 C31 1.341(15) . ? 
N3 C35 1.365(15) . ? 
C31 C32 1.365(19) . ? 
C32 C33 1.417(19) . ? 
C33 C34 1.373(17) . ? 
C34 C35 1.380(16) . ? 
C35 C45 1.440(18) . ? 
O4 N4 1.342(12) . ? 
N4 C41 1.330(15) . ? 
N4 C45 1.414(15) . ? 
C41 C42 1.381(15) . ? 
C42 C43 1.398(16) . ? 
C43 C44 1.382(17) . ? 
C44 C45 1.350(18) . ? 
O5 N5 1.317(13) . ? 
N5 C51 1.352(15) . ? 
N5 C55 1.364(15) . ? 
C51 C52 1.369(17) . ? 
C52 C53 1.398(18) . ? 
C53 C54 1.364(17) . ? 
C54 C55 1.393(17) . ? 
C55 C65 1.465(16) . ? 
O6 N6 1.332(11) . ? 
N6 C61 1.335(15) . ? 
N6 C65 1.364(14) . ? 
C61 C62 1.336(18) . ? 
C62 C63 1.426(16) . ? 
C63 C64 1.374(16) . ? 
C64 C65 1.399(16) . ? 
O7 N7 1.361(11) . ? 
N7 C75 1.338(16) . ? 
N7 C71 1.356(16) . ? 
C71 C72 1.404(16) . ? 
C72 C73 1.361(18) . ? 
C73 C74 1.385(18) . ? 
C74 C75 1.383(17) . ? 
C75 C85 1.458(18) . ? 
O8 N8 1.347(12) . ? 
N8 C85 1.340(15) . ? 
N8 C81 1.348(15) . ? 
C81 C82 1.390(17) . ? 
C82 C83 1.356(17) . ? 
C83 C84 1.384(18) . ? 
C84 C85 1.420(17) . ? 
Cl1A O3A 1.430(10) . ? 
Cl1A O2A 1.437(9) . ? 
Cl1A O4A 1.442(10) . ? 
Cl1A O1A 1.454(10) . ? 
Cl1B O2B 1.367(14) . ? 
Cl1B O4B 1.373(13) . ? 
Cl1B O1B 1.384(12) . ? 
Cl1B O3B 1.409(11) . ? 
Cl1C O4C 1.335(10) . ? 
Cl1C O2C 1.419(12) . ? 
Cl1C O1C 1.427(11) . ? 
Cl1C O3C 1.443(14) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
O3 Lu1 O8 131.1(3) . . ? 
O3 Lu1 O1 154.5(3) . . ? 
O8 Lu1 O1 71.9(3) . . ? 
O3 Lu1 O7 74.9(2) . . ? 
O8 Lu1 O7 72.1(3) . . ? 
O1 Lu1 O7 108.9(2) . . ? 
O3 Lu1 O4 72.6(3) . . ? 
O8 Lu1 O4 151.9(3) . . ? 
O1 Lu1 O4 89.2(3) . . ? 
O7 Lu1 O4 135.1(3) . . ? 
O3 Lu1 O2 86.9(3) . . ? 
O8 Lu1 O2 115.3(3) . . ? 
O1 Lu1 O2 71.2(3) . . ? 
O7 Lu1 O2 72.4(3) . . ? 
O4 Lu1 O2 75.7(3) . . ? 
O3 Lu1 O5 115.4(2) . . ? 
O8 Lu1 O5 83.2(3) . . ? 
O1 Lu1 O5 73.2(2) . . ? 
O7 Lu1 O5 152.6(3) . . ? 
O4 Lu1 O5 71.3(3) . . ? 
O2 Lu1 O5 131.0(3) . . ? 
O3 Lu1 O6 70.3(3) . . ? 
O8 Lu1 O6 75.2(3) . . ? 
O1 Lu1 O6 133.4(3) . . ? 
O7 Lu1 O6 90.8(3) . . ? 
O4 Lu1 O6 106.2(3) . . ? 
O2 Lu1 O6 154.7(2) . . ? 
O5 Lu1 O6 71.0(3) . . ? 
N1 O1 Lu1 123.6(6) . . ? 
C11 N1 O1 117.2(10) . . ? 
C11 N1 C15 122.2(10) . . ? 
O1 N1 C15 120.4(9) . . ? 
N1 C11 C12 121.3(14) . . ? 
C11 C12 C13 118.4(12) . . ? 
C12 C13 C14 119.6(11) . . ? 
C15 C14 C13 119.1(12) . . ? 
N1 C15 C14 119.2(11) . . ? 
N1 C15 C25 120.6(10) . . ? 
C14 C15 C25 120.3(10) . . ? 
N2 O2 Lu1 125.6(6) . . ? 
O2 N2 C21 120.5(9) . . ? 
O2 N2 C25 120.6(10) . . ? 
C21 N2 C25 118.9(10) . . ? 
N2 C21 C22 122.8(11) . . ? 
C21 C22 C23 118.8(11) . . ? 
C24 C23 C22 117.6(11) . . ? 
C25 C24 C23 122.4(11) . . ? 
C24 C25 N2 119.5(11) . . ? 
C24 C25 C15 121.8(10) . . ? 
N2 C25 C15 118.3(10) . . ? 
N3 O3 Lu1 120.2(6) . . ? 
O3 N3 C31 118.8(10) . . ? 
O3 N3 C35 118.8(9) . . ? 
C31 N3 C35 122.3(11) . . ? 
N3 C31 C32 121.4(13) . . ? 
C31 C32 C33 118.3(13) . . ? 
C34 C33 C32 118.5(13) . . ? 
C33 C34 C35 122.0(13) . . ? 
N3 C35 C34 117.4(12) . . ? 
N3 C35 C45 120.0(11) . . ? 
C34 C35 C45 122.6(12) . . ? 
N4 O4 Lu1 123.3(7) . . ? 
C41 N4 O4 118.4(9) . . ? 
C41 N4 C45 123.0(10) . . ? 
O4 N4 C45 118.5(9) . . ? 
N4 C41 C42 118.9(12) . . ? 
C41 C42 C43 119.9(11) . . ? 
C44 C43 C42 119.3(11) . . ? 
C45 C44 C43 121.2(13) . . ? 
C44 C45 N4 117.4(12) . . ? 
C44 C45 C35 123.9(13) . . ? 
N4 C45 C35 118.3(10) . . ? 
N5 O5 Lu1 119.1(6) . . ? 
O5 N5 C51 120.6(10) . . ? 
O5 N5 C55 118.5(9) . . ? 
C51 N5 C55 120.9(11) . . ? 
N5 C51 C52 121.6(12) . . ? 
C51 C52 C53 117.8(12) . . ? 
C54 C53 C52 120.9(12) . . ? 
C53 C54 C55 119.6(12) . . ? 
N5 C55 C54 119.2(11) . . ? 
N5 C55 C65 118.0(10) . . ? 
C54 C55 C65 122.8(11) . . ? 
N6 O6 Lu1 121.5(7) . . ? 
O6 N6 C61 121.1(9) . . ? 
O6 N6 C65 118.8(9) . . ? 
C61 N6 C65 120.1(10) . . ? 
N6 C61 C62 123.2(13) . . ? 
C61 C62 C63 118.7(13) . . ? 
C64 C63 C62 118.5(11) . . ? 
C63 C64 C65 119.9(11) . . ? 
N6 C65 C64 119.5(10) . . ? 
N6 C65 C55 118.9(10) . . ? 
C64 C65 C55 121.6(10) . . ? 
N7 O7 Lu1 119.9(6) . . ? 
C75 N7 C71 122.1(10) . . ? 
C75 N7 O7 117.8(10) . . ? 
C71 N7 O7 119.8(10) . . ? 
N7 C71 C72 117.9(13) . . ? 
C73 C72 C71 121.2(13) . . ? 
C72 C73 C74 118.8(11) . . ? 
C75 C74 C73 119.8(13) . . ? 
N7 C75 C74 120.2(13) . . ? 
N7 C75 C85 119.9(11) . . ? 
C74 C75 C85 119.8(12) . . ? 
N8 O8 Lu1 123.9(6) . . ? 
C85 N8 O8 119.0(10) . . ? 
C85 N8 C81 123.6(11) . . ? 
O8 N8 C81 117.4(9) . . ? 
N8 C81 C82 119.1(11) . . ? 
C83 C82 C81 119.5(13) . . ? 
C82 C83 C84 121.0(12) . . ? 
C83 C84 C85 118.7(11) . . ? 
N8 C85 C84 118.0(12) . . ? 
N8 C85 C75 121.8(11) . . ? 
C84 C85 C75 120.2(11) . . ? 
O3A Cl1A O2A 109.8(6) . . ? 
O3A Cl1A O4A 109.4(6) . . ? 
O2A Cl1A O4A 108.6(6) . . ? 
O3A Cl1A O1A 112.1(7) . . ? 
O2A Cl1A O1A 107.9(6) . . ? 
O4A Cl1A O1A 109.1(6) . . ? 
O2B Cl1B O4B 110.3(14) . . ? 
O2B Cl1B O1B 103.3(8) . . ? 
O4B Cl1B O1B 118.2(13) . . ? 
O2B Cl1B O3B 110.0(13) . . ? 
O4B Cl1B O3B 105.3(7) . . ? 
O1B Cl1B O3B 109.7(9) . . ? 
O4C Cl1C O2C 115.5(8) . . ? 
O4C Cl1C O1C 111.9(7) . . ? 
O2C Cl1C O1C 107.4(9) . . ? 
O4C Cl1C O3C 109.2(10) . . ? 
O2C Cl1C O3C 107.8(10) . . ? 
O1C Cl1C O3C 104.5(8) . . ? 

_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    2.763 
_refine_diff_density_min   -1.044 
_refine_diff_density_rms    0.144 

data_NDbpy 
_database_code_CSD                  178802

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_formula_sum             'C40 H32 Cl3 N8 Nd O20' 
_chemical_formula_weight          1195.33 
_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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Nd'  'Nd'  -0.1943   3.0179 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'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    'P 21/c'

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'x, -y+1/2, z+1/2' 
'-x, -y, -z' 
'-x, y-1/2, -z-1/2' 

_cell_length_a                    14.8396(8) 
_cell_length_b                    13.5620(8) 
_cell_length_c                    23.0193(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.405(5) 
_cell_angle_gamma                 90.00 
_cell_volume                      4631.3(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     3765 
_cell_measurement_theta_min       4 
_cell_measurement_theta_max       20 

_exptl_crystal_description        'close to a ball' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.28 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.714 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2396 
_exptl_absorpt_coefficient_mu     1.384 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.6816 
_exptl_absorpt_correction_T_max   0.6980 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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        'Kuma KM4CCD diffractometer' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             26565 
_diffrn_reflns_av_R_equivalents   0.0350 
_diffrn_reflns_av_sigmaI/netI     0.0297 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        33 
_diffrn_reflns_theta_min          3.63 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              9072 
_reflns_number_observed           7354 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Kuma KM4CCD software 1998' 
_computing_cell_refinement        'Kuma KM4CCD software 1998' 
_computing_data_reduction         'Kuma KM4CCD software 1998' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'ORTEP-3 1997' 
_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^)+(0.0082P)^2^+32.7300P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9072 
_refine_ls_number_parameters      712 
_refine_ls_number_restraints      39 
_refine_ls_R_factor_all           0.0740 
_refine_ls_R_factor_obs           0.0612 
_refine_ls_wR_factor_all          0.1327 
_refine_ls_wR_factor_obs          0.1290 
_refine_ls_goodness_of_fit_all    1.252 
_refine_ls_goodness_of_fit_obs    1.365 
_refine_ls_restrained_S_all       1.255 
_refine_ls_restrained_S_obs       1.368 
_refine_ls_shift/esd_max          -0.052 
_refine_ls_shift/esd_mean         0.004 

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 
Nd Nd 0.74936(2) -0.00207(3) 0.211703(13) 0.02669(10) Uani 1 d . . 
O1 O 0.6123(3) -0.0307(3) 0.1494(2) 0.0330(10) Uani 1 d . . 
N1 N 0.6179(3) -0.0164(4) 0.0923(2) 0.0343(12) Uani 1 d . . 
C11 C 0.5968(5) 0.0733(6) 0.0701(4) 0.046(2) Uani 1 d . . 
H11 H 0.5804(5) 0.1242(6) 0.0947(4) 0.055 Uiso 1 calc R . 
C12 C 0.5994(6) 0.0892(7) 0.0111(4) 0.055(2) Uani 1 d . . 
H12 H 0.5846(6) 0.1508(7) -0.0041(4) 0.066 Uiso 1 calc R . 
C13 C 0.6240(6) 0.0146(7) -0.0252(4) 0.062(2) Uani 1 d . . 
H13 H 0.6261(6) 0.0251(7) -0.0650(4) 0.074 Uiso 1 calc R . 
C14 C 0.6452(6) -0.0755(7) -0.0023(3) 0.053(2) Uani 1 d . . 
H14 H 0.6617(6) -0.1266(7) -0.0268(3) 0.063 Uiso 1 calc R . 
C15 C 0.6425(5) -0.0919(5) 0.0572(3) 0.037(2) Uani 1 d . . 
O2 O 0.7745(3) -0.1264(3) 0.1406(2) 0.0355(10) Uani 1 d . . 
N2 N 0.7226(4) -0.2018(4) 0.1257(2) 0.0341(12) Uani 1 d . . 
C21 C 0.7350(5) -0.2904(5) 0.1511(3) 0.046(2) Uani 1 d . . 
H21 H 0.7782(5) -0.2969(5) 0.1808(3) 0.055 Uiso 1 calc R . 
C22 C 0.6855(6) -0.3708(6) 0.1343(4) 0.061(2) Uani 1 d . . 
H22 H 0.6932(6) -0.4308(6) 0.1533(4) 0.073 Uiso 1 calc R . 
C23 C 0.6242(6) -0.3618(6) 0.0891(5) 0.061(2) Uani 1 d . . 
H23 H 0.5926(6) -0.4168(6) 0.0756(5) 0.074 Uiso 1 calc R . 
C24 C 0.6098(5) -0.2709(6) 0.0636(4) 0.047(2) Uani 1 d . . 
H24 H 0.5674(5) -0.2642(6) 0.0334(4) 0.057 Uiso 1 calc R . 
C25 C 0.6582(4) -0.1895(5) 0.0830(3) 0.0360(15) Uani 1 d . . 
O3 O 0.7746(3) 0.1295(4) 0.2833(2) 0.0372(11) Uani 1 d . . 
N3 N 0.7599(4) 0.1135(5) 0.3396(2) 0.0418(14) Uani 1 d . . 
C31 C 0.8280(5) 0.0848(7) 0.3745(3) 0.054(2) Uani 1 d . . 
H31 H 0.8849(5) 0.0749(7) 0.3594(3) 0.065 Uiso 1 calc R . 
C32 C 0.8142(7) 0.0695(8) 0.4333(4) 0.068(3) Uani 1 d . . 
H32 H 0.8615(7) 0.0484(8) 0.4575(4) 0.081 Uiso 1 calc R . 
C33 C 0.7317(7) 0.0855(9) 0.4552(4) 0.078(3) Uani 1 d . . 
H33 H 0.7221(7) 0.0757(9) 0.4946(4) 0.094 Uiso 1 calc R . 
C34 C 0.6627(6) 0.1161(7) 0.4194(4) 0.063(3) Uani 1 d . . 
H34 H 0.6061(6) 0.1279(7) 0.4344(4) 0.076 Uiso 1 calc R . 
C35 C 0.6768(5) 0.1295(6) 0.3610(3) 0.051(2) Uani 1 d . . 
O4 O 0.6194(3) 0.0108(3) 0.2736(2) 0.0343(10) Uani 1 d . . 
N4 N 0.5774(3) 0.0965(4) 0.2776(3) 0.0368(13) Uani 1 d . . 
C41 C 0.5057(5) 0.1154(6) 0.2422(4) 0.053(2) Uani 1 d . . 
H41 H 0.4868(5) 0.0680(6) 0.2153(4) 0.064 Uiso 1 calc R . 
C42 C 0.4606(6) 0.2025(8) 0.2452(5) 0.072(3) Uani 1 d . . 
H42 H 0.4108(6) 0.2143(8) 0.2209(5) 0.087 Uiso 1 calc R . 
C43 C 0.4887(7) 0.2725(8) 0.2843(5) 0.076(3) Uani 1 d . . 
H43 H 0.4600(7) 0.3334(8) 0.2854(5) 0.091 Uiso 1 calc R . 
C44 C 0.5597(7) 0.2521(7) 0.3218(5) 0.072(3) Uani 1 d . . 
H44 H 0.5780(7) 0.2987(7) 0.3492(5) 0.086 Uiso 1 calc R . 
C45 C 0.6045(5) 0.1623(6) 0.3191(3) 0.047(2) Uani 1 d . . 
O5 O 0.7302(3) -0.1586(3) 0.2615(2) 0.0302(10) Uani 1 d . . 
N5 N 0.7476(3) -0.1674(4) 0.3181(2) 0.0320(12) Uani 1 d . . 
C51 C 0.6798(5) -0.1513(6) 0.3549(3) 0.041(2) Uani 1 d . . 
H51 H 0.6233(5) -0.1328(6) 0.3405(3) 0.050 Uiso 1 calc R . 
C52 C 0.6944(5) -0.1625(7) 0.4141(3) 0.054(2) Uani 1 d . . 
H52 H 0.6478(5) -0.1513(7) 0.4395(3) 0.065 Uiso 1 calc R . 
C53 C 0.7778(6) -0.1900(8) 0.4349(4) 0.064(3) Uani 1 d . . 
H53 H 0.7882(6) -0.1993(8) 0.4746(4) 0.077 Uiso 1 calc R . 
C54 C 0.8460(5) -0.2037(7) 0.3964(4) 0.057(2) Uani 1 d . . 
H54 H 0.9030(5) -0.2215(7) 0.4103(4) 0.069 Uiso 1 calc R . 
C55 C 0.8315(4) -0.1917(5) 0.3378(3) 0.038(2) Uani 1 d . . 
O6 O 0.8838(3) -0.0410(3) 0.2697(2) 0.0345(10) Uani 1 d . . 
N6 N 0.9251(3) -0.1275(4) 0.2620(2) 0.0350(13) Uani 1 d . . 
C61 C 0.9911(5) -0.1335(6) 0.2234(3) 0.045(2) Uani 1 d . . 
H61 H 1.0058(5) -0.0789(6) 0.2010(3) 0.054 Uiso 1 calc R . 
C62 C 1.0371(5) -0.2212(7) 0.2169(4) 0.055(2) Uani 1 d . . 
H62 H 1.0828(5) -0.2259(7) 0.1901(4) 0.066 Uiso 1 calc R . 
C63 C 1.0157(5) -0.3003(7) 0.2497(4) 0.057(2) Uani 1 d . . 
H63 H 1.0471(5) -0.3591(7) 0.2456(4) 0.068 Uiso 1 calc R . 
C64 C 0.9476(5) -0.2939(6) 0.2890(4) 0.054(2) Uani 1 d . . 
H64 H 0.9327(5) -0.3482(6) 0.3115(4) 0.064 Uiso 1 calc R . 
C65 C 0.9016(4) -0.2063(6) 0.2947(3) 0.039(2) Uani 1 d . . 
O7 O 0.7193(3) 0.1470(3) 0.1590(2) 0.0362(11) Uani 1 d . . 
N7 N 0.7714(4) 0.2266(4) 0.1556(2) 0.0365(13) Uani 1 d . . 
C71 C 0.7582(6) 0.3028(5) 0.1919(4) 0.048(2) Uani 1 d . . 
H71 H 0.7157(6) 0.2976(5) 0.2208(4) 0.057 Uiso 1 calc R . 
C72 C 0.8076(7) 0.3887(6) 0.1865(4) 0.064(2) Uani 1 d . . 
H72 H 0.7997(7) 0.4401(6) 0.2126(4) 0.076 Uiso 1 calc R . 
C73 C 0.8675(6) 0.3981(6) 0.1433(5) 0.064(3) Uani 1 d . . 
H73 H 0.8989(6) 0.4569(6) 0.1386(5) 0.077 Uiso 1 calc R . 
C74 C 0.8816(6) 0.3195(6) 0.1063(4) 0.057(2) Uani 1 d . . 
H74 H 0.9227(6) 0.3248(6) 0.0766(4) 0.069 Uiso 1 calc R . 
C75 C 0.8333(5) 0.2317(5) 0.1138(3) 0.042(2) Uani 1 d . . 
O8 O 0.8828(3) 0.0477(4) 0.1547(2) 0.0353(10) Uani 1 d . . 
N8 N 0.8722(4) 0.0586(4) 0.0975(3) 0.0390(14) Uani 1 d . . 
C81 C 0.8899(5) -0.0191(6) 0.0636(4) 0.055(2) Uani 1 d . . 
H81 H 0.9076(5) -0.0786(6) 0.0804(4) 0.066 Uiso 1 calc R . 
C82 C 0.8821(6) -0.0115(8) 0.0033(4) 0.070(3) Uani 1 d . . 
H82 H 0.8928(6) -0.0657(8) -0.0203(4) 0.084 Uiso 1 calc R . 
C83 C 0.8580(7) 0.0780(9) -0.0204(4) 0.076(3) Uani 1 d . . 
H83 H 0.8536(7) 0.0850(9) -0.0605(4) 0.091 Uiso 1 calc R . 
C84 C 0.8405(6) 0.1574(8) 0.0150(4) 0.064(2) Uani 1 d . . 
H84 H 0.8249(6) 0.2179(8) -0.0014(4) 0.077 Uiso 1 calc R . 
C85 C 0.8462(5) 0.1472(6) 0.0749(3) 0.043(2) Uani 1 d . . 
ClA Cl 0.0438(2) 0.1847(2) 0.44077(10) 0.0716(7) Uani 1 d . . 
O1A O 0.0461(7) 0.1194(8) 0.3951(5) 0.137(4) Uani 1 d . . 
O2A O 0.1214(6) 0.2418(7) 0.4454(4) 0.116(3) Uani 1 d . . 
O3A O 0.0171(6) 0.1440(9) 0.4928(4) 0.137(4) Uani 1 d . . 
O4A O -0.0302(7) 0.2510(9) 0.4205(5) 0.160(5) Uani 1 d . . 
ClB Cl 0.55723(13) 0.3588(2) 0.08553(10) 0.0553(5) Uani 1 d D . 
O1B O 0.6492(5) 0.3913(10) 0.0862(7) 0.087(6) Uani 0.50 d PD . 
O2B O 0.5449(10) 0.2909(10) 0.1318(6) 0.099(6) Uani 0.50 d PD . 
O3B O 0.5027(8) 0.4446(7) 0.0981(8) 0.099(6) Uani 0.50 d PD . 
O4B O 0.5316(10) 0.3198(15) 0.0322(5) 0.130(8) Uani 0.50 d PD . 
O1B' O 0.6470(6) 0.3275(11) 0.0725(8) 0.117(9) Uani 0.50 d PD . 
O2B' O 0.5027(7) 0.2701(6) 0.0888(8) 0.088(6) Uani 0.50 d PD . 
O3B' O 0.5539(12) 0.4121(12) 0.1361(5) 0.133(8) Uani 0.50 d PD . 
O4B' O 0.5225(8) 0.4131(11) 0.0365(5) 0.080(4) Uani 0.50 d PD . 
ClC Cl 0.2554(2) 0.0298(2) 0.17234(10) 0.0777(7) Uani 1 d D . 
O1C O 0.2488(6) 0.0782(6) 0.2269(2) 0.116(3) Uani 1 d D . 
O2C O 0.3303(14) -0.0343(16) 0.1723(7) 0.152(12) Uani 0.50 d PD . 
O3C O 0.2593(19) 0.0974(11) 0.1269(5) 0.153(15) Uani 0.50 d PD . 
O4C O 0.1754(13) -0.0299(19) 0.1655(9) 0.201(20) Uani 0.50 d PD . 
O2C' O 0.2786(18) -0.0696(7) 0.1788(8) 0.182(16) Uani 0.50 d PD . 
O3C' O 0.3251(15) 0.0797(15) 0.1414(8) 0.155(11) Uani 0.50 d PD . 
O4C' O 0.1731(11) 0.0398(20) 0.1405(8) 0.167(15) Uani 0.50 d PD . 

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 
Nd 0.0274(2) 0.0252(2) 0.0276(2) -0.0006(2) 0.00278(11) -0.00001(15) 
O1 0.031(2) 0.037(3) 0.032(2) -0.003(2) 0.000(2) 0.001(2) 
N1 0.028(3) 0.038(3) 0.037(3) 0.002(2) -0.003(2) -0.002(2) 
C11 0.041(4) 0.038(4) 0.057(5) 0.008(4) -0.014(4) -0.003(3) 
C12 0.055(5) 0.058(5) 0.052(5) 0.021(4) -0.004(4) 0.001(4) 
C13 0.068(5) 0.076(7) 0.042(4) 0.018(5) 0.001(4) 0.002(5) 
C14 0.057(5) 0.063(5) 0.038(4) 0.000(4) 0.006(4) 0.010(4) 
C15 0.035(4) 0.039(4) 0.038(4) -0.005(3) -0.004(3) 0.005(3) 
O2 0.036(2) 0.032(2) 0.039(3) -0.010(2) 0.003(2) -0.001(2) 
N2 0.037(3) 0.027(3) 0.038(3) -0.007(2) 0.003(2) 0.001(2) 
C21 0.058(5) 0.032(4) 0.048(4) 0.001(3) 0.001(4) 0.005(3) 
C22 0.076(6) 0.031(4) 0.074(6) 0.001(4) -0.009(5) 0.002(4) 
C23 0.054(5) 0.037(4) 0.093(7) -0.015(5) 0.007(5) -0.012(4) 
C24 0.049(4) 0.041(4) 0.052(5) -0.013(4) 0.002(4) 0.000(3) 
C25 0.033(3) 0.035(4) 0.040(4) -0.009(3) -0.002(3) 0.001(3) 
O3 0.035(2) 0.041(3) 0.036(3) -0.009(2) 0.007(2) -0.009(2) 
N3 0.044(3) 0.051(4) 0.031(3) -0.016(3) 0.008(3) -0.014(3) 
C31 0.042(4) 0.080(6) 0.042(4) -0.023(4) -0.001(3) -0.008(4) 
C32 0.066(6) 0.096(8) 0.041(5) -0.009(5) -0.011(4) -0.022(5) 
C33 0.078(7) 0.119(9) 0.039(5) -0.012(5) 0.016(5) -0.024(7) 
C34 0.057(5) 0.085(7) 0.049(5) -0.022(5) 0.019(4) -0.016(5) 
C35 0.046(4) 0.062(5) 0.047(5) -0.024(4) 0.025(4) -0.016(4) 
O4 0.028(2) 0.036(3) 0.039(2) -0.005(2) 0.006(2) -0.002(2) 
N4 0.026(3) 0.040(3) 0.045(3) -0.006(3) 0.010(2) 0.004(2) 
C41 0.042(4) 0.054(5) 0.063(5) 0.001(4) -0.002(4) 0.013(4) 
C42 0.055(5) 0.070(7) 0.093(8) 0.009(6) 0.009(5) 0.030(5) 
C43 0.069(6) 0.057(6) 0.102(8) 0.002(6) 0.020(6) 0.032(5) 
C44 0.073(6) 0.046(5) 0.098(8) -0.027(5) 0.036(6) 0.000(5) 
C45 0.040(4) 0.050(5) 0.052(5) -0.013(4) 0.021(3) -0.004(3) 
O5 0.029(2) 0.033(2) 0.028(2) 0.008(2) -0.006(2) -0.006(2) 
N5 0.032(3) 0.037(3) 0.028(3) 0.008(2) 0.000(2) -0.001(2) 
C51 0.030(3) 0.053(4) 0.041(4) 0.013(3) -0.003(3) -0.003(3) 
C52 0.046(4) 0.079(6) 0.037(4) 0.005(4) 0.011(3) -0.002(4) 
C53 0.052(5) 0.105(8) 0.036(4) 0.014(5) -0.002(4) -0.011(5) 
C54 0.036(4) 0.088(7) 0.048(5) 0.021(5) -0.007(3) 0.001(4) 
C55 0.022(3) 0.050(4) 0.041(4) 0.016(3) -0.005(3) 0.006(3) 
O6 0.023(2) 0.038(2) 0.042(3) -0.002(2) -0.003(2) 0.002(2) 
N6 0.023(3) 0.045(3) 0.037(3) 0.006(3) 0.000(2) 0.008(2) 
C61 0.032(4) 0.059(5) 0.044(4) 0.008(4) 0.007(3) 0.011(3) 
C62 0.043(4) 0.075(6) 0.049(5) -0.003(4) 0.003(4) 0.022(4) 
C63 0.047(5) 0.060(5) 0.063(5) 0.001(4) 0.002(4) 0.025(4) 
C64 0.043(4) 0.049(5) 0.069(6) 0.016(4) 0.000(4) 0.010(4) 
C65 0.031(3) 0.048(4) 0.037(4) 0.005(3) -0.004(3) 0.006(3) 
O7 0.036(2) 0.028(2) 0.044(3) 0.008(2) 0.001(2) -0.004(2) 
N7 0.039(3) 0.031(3) 0.039(3) 0.005(2) -0.004(3) -0.004(2) 
C71 0.061(5) 0.032(4) 0.051(5) -0.003(3) -0.007(4) 0.010(4) 
C72 0.085(7) 0.034(4) 0.071(6) -0.004(4) -0.019(5) 0.001(4) 
C73 0.065(6) 0.037(5) 0.089(7) 0.009(5) -0.021(5) -0.012(4) 
C74 0.051(5) 0.052(5) 0.069(6) 0.012(4) -0.007(4) -0.014(4) 
C75 0.040(4) 0.035(4) 0.051(4) 0.011(3) -0.003(3) -0.003(3) 
O8 0.032(2) 0.042(3) 0.032(2) 0.003(2) 0.005(2) 0.000(2) 
N8 0.032(3) 0.044(4) 0.042(3) -0.003(3) 0.012(2) -0.010(3) 
C81 0.052(5) 0.051(5) 0.063(5) -0.008(4) 0.026(4) -0.007(4) 
C82 0.072(6) 0.079(7) 0.062(6) -0.021(5) 0.034(5) -0.024(6) 
C83 0.082(7) 0.101(9) 0.046(5) -0.001(6) 0.016(5) -0.027(6) 
C84 0.062(5) 0.086(7) 0.043(5) 0.019(5) 0.002(4) -0.005(5) 
C85 0.037(4) 0.053(5) 0.041(4) 0.011(3) 0.008(3) -0.007(3) 
ClA 0.0634(14) 0.098(2) 0.0536(13) -0.0024(13) 0.0031(10) -0.0293(14) 
O1A 0.132(8) 0.127(8) 0.153(9) -0.066(7) 0.015(7) 0.021(7) 
O2A 0.102(6) 0.133(8) 0.112(7) 0.053(6) -0.032(5) -0.058(6) 
O3A 0.112(7) 0.222(12) 0.077(6) 0.038(7) 0.010(5) -0.067(8) 
O4A 0.133(9) 0.172(11) 0.172(11) -0.022(9) -0.049(8) 0.081(8) 
ClB 0.0401(10) 0.0571(12) 0.0689(14) 0.0156(11) 0.0024(9) -0.0023(9) 
O1B 0.045(8) 0.097(13) 0.118(13) 0.040(12) -0.006(8) -0.023(8) 
O2B 0.099(13) 0.087(12) 0.113(14) 0.054(11) 0.035(10) 0.010(10) 
O3B 0.066(10) 0.050(8) 0.182(20) 0.018(11) 0.035(11) 0.013(7) 
O4B 0.109(14) 0.186(22) 0.093(13) -0.069(15) -0.018(11) -0.040(16) 
O1B' 0.034(8) 0.141(18) 0.179(21) 0.102(17) 0.044(10) 0.022(9) 
O2B' 0.047(8) 0.042(7) 0.176(19) 0.015(10) 0.015(10) 0.007(6) 
O3B' 0.196(23) 0.148(20) 0.058(10) -0.050(12) 0.032(12) -0.050(17) 
O4B' 0.063(9) 0.100(12) 0.077(10) 0.028(9) -0.024(8) 0.011(9) 
ClC 0.104(2) 0.081(2) 0.0486(13) -0.0060(12) 0.0083(13) 0.003(2) 
O1C 0.180(9) 0.113(7) 0.055(4) -0.027(5) 0.011(5) -0.009(6) 
O2C 0.222(29) 0.142(21) 0.095(15) 0.043(14) 0.047(16) 0.124(21) 
O3C 0.261(34) 0.096(15) 0.107(17) 0.070(13) 0.110(22) 0.090(20) 
O4C 0.191(32) 0.290(47) 0.123(20) -0.025(25) 0.005(19) -0.164(35) 
O2C' 0.204(32) 0.093(16) 0.253(36) 0.044(19) 0.101(27) 0.065(20) 
O3C' 0.221(31) 0.157(26) 0.089(15) -0.004(16) 0.056(18) -0.009(21) 
O4C' 0.175(28) 0.176(28) 0.148(26) -0.105(23) -0.072(22) 0.063(22) 

_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 
Nd O2 2.386(4) . ? 
Nd O7 2.394(4) . ? 
Nd O6 2.431(4) . ? 
Nd O4 2.432(4) . ? 
Nd O5 2.433(4) . ? 
Nd O3 2.451(4) . ? 
Nd O1 2.490(4) . ? 
Nd O8 2.495(4) . ? 
O1 N1 1.334(7) . ? 
N1 C11 1.353(9) . ? 
N1 C15 1.360(9) . ? 
C11 C12 1.377(11) . ? 
C12 C13 1.367(12) . ? 
C13 C14 1.365(12) . ? 
C14 C15 1.388(10) . ? 
C15 C25 1.467(10) . ? 
O2 N2 1.320(7) . ? 
N2 C21 1.347(9) . ? 
N2 C25 1.364(8) . ? 
C21 C22 1.366(11) . ? 
C22 C23 1.371(12) . ? 
C23 C24 1.380(12) . ? 
C24 C25 1.384(10) . ? 
O3 N3 1.338(7) . ? 
N3 C31 1.333(10) . ? 
N3 C35 1.357(9) . ? 
C31 C32 1.391(12) . ? 
C32 C33 1.353(13) . ? 
C33 C34 1.363(13) . ? 
C34 C35 1.378(11) . ? 
C35 C45 1.493(12) . ? 
O4 N4 1.323(7) . ? 
N4 C41 1.349(9) . ? 
N4 C45 1.361(9) . ? 
C41 C42 1.361(12) . ? 
C42 C43 1.365(14) . ? 
C43 C44 1.375(14) . ? 
C44 C45 1.389(12) . ? 
O5 N5 1.327(6) . ? 
N5 C51 1.349(9) . ? 
N5 C55 1.356(8) . ? 
C51 C52 1.381(10) . ? 
C52 C53 1.369(11) . ? 
C53 C54 1.375(11) . ? 
C54 C55 1.369(10) . ? 
C55 C65 1.469(9) . ? 
O6 N6 1.337(7) . ? 
N6 C61 1.340(8) . ? 
N6 C65 1.359(9) . ? 
C61 C62 1.381(11) . ? 
C62 C63 1.354(12) . ? 
C63 C64 1.376(11) . ? 
C64 C65 1.377(10) . ? 
O7 N7 1.331(7) . ? 
N7 C71 1.347(9) . ? 
N7 C75 1.348(9) . ? 
C71 C72 1.383(12) . ? 
C72 C73 1.357(13) . ? 
C73 C74 1.384(13) . ? 
C74 C75 1.403(10) . ? 
C75 C85 1.468(11) . ? 
O8 N8 1.330(7) . ? 
N8 C81 1.341(9) . ? 
N8 C85 1.362(9) . ? 
C81 C82 1.394(12) . ? 
C82 C83 1.374(15) . ? 
C83 C84 1.380(14) . ? 
C84 C85 1.387(11) . ? 
ClA O1A 1.375(9) . ? 
ClA O3A 1.387(8) . ? 
ClA O2A 1.389(8) . ? 
ClA O4A 1.486(9) . ? 
ClB O3B' 1.371(7) . ? 
ClB O4B 1.382(7) . ? 
ClB O2B 1.423(7) . ? 
ClB O4B' 1.433(7) . ? 
ClB O1B 1.434(7) . ? 
ClB O1B' 1.436(7) . ? 
ClB O3B 1.450(7) . ? 
ClB O2B' 1.452(7) . ? 
O1B O1B' 0.92(2) . ? 
O2B O2B' 1.19(2) . ? 
O2B O3B' 1.65(2) . ? 
O3B O3B' 1.23(2) . ? 
O3B O4B' 1.52(2) . ? 
O4B O4B' 1.28(2) . ? 
O4B O2B' 1.54(2) . ? 
ClC O3C 1.393(7) . ? 
ClC O2C' 1.398(8) . ? 
ClC O2C 1.412(8) . ? 
ClC O4C' 1.415(8) . ? 
ClC O1C 1.423(5) . ? 
ClC O3C' 1.440(8) . ? 
ClC O4C 1.442(8) . ? 
O2C O2C' 0.92(3) . ? 
O2C O3C' 1.70(2) . ? 
O3C O3C' 1.05(2) . ? 
O3C O4C' 1.54(2) . ? 
O4C O4C' 1.11(3) . ? 
O4C O2C' 1.65(3) . ? 

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 
O2 Nd O7 106.3(2) . . ? 
O2 Nd O6 94.8(2) . . ? 
O7 Nd O6 127.0(2) . . ? 
O2 Nd O4 126.28(15) . . ? 
O7 Nd O4 95.5(2) . . ? 
O6 Nd O4 110.26(15) . . ? 
O2 Nd O5 74.2(2) . . ? 
O7 Nd O5 162.44(14) . . ? 
O6 Nd O5 69.83(14) . . ? 
O4 Nd O5 71.5(2) . . ? 
O2 Nd O3 162.15(15) . . ? 
O7 Nd O3 75.4(2) . . ? 
O6 Nd O3 71.3(2) . . ? 
O4 Nd O3 70.40(15) . . ? 
O5 Nd O3 109.7(2) . . ? 
O2 Nd O1 68.52(15) . . ? 
O7 Nd O1 72.59(15) . . ? 
O6 Nd O1 158.43(15) . . ? 
O4 Nd O1 72.53(14) . . ? 
O5 Nd O1 91.85(14) . . ? 
O3 Nd O1 127.55(15) . . ? 
O2 Nd O8 72.0(2) . . ? 
O7 Nd O8 69.2(2) . . ? 
O6 Nd O8 72.34(15) . . ? 
O4 Nd O8 160.0(2) . . ? 
O5 Nd O8 125.95(15) . . ? 
O3 Nd O8 92.67(15) . . ? 
O1 Nd O8 112.75(14) . . ? 
N1 O1 Nd 118.3(3) . . ? 
O1 N1 C11 118.9(6) . . ? 
O1 N1 C15 120.1(5) . . ? 
C11 N1 C15 121.0(6) . . ? 
N1 C11 C12 120.1(8) . . ? 
C13 C12 C11 120.0(8) . . ? 
C14 C13 C12 119.3(8) . . ? 
C13 C14 C15 120.8(8) . . ? 
N1 C15 C14 118.7(7) . . ? 
N1 C15 C25 118.7(6) . . ? 
C14 C15 C25 122.4(7) . . ? 
N2 O2 Nd 128.7(4) . . ? 
O2 N2 C21 120.3(6) . . ? 
O2 N2 C25 119.1(5) . . ? 
C21 N2 C25 120.6(6) . . ? 
N2 C21 C22 121.5(7) . . ? 
C21 C22 C23 119.1(8) . . ? 
C22 C23 C24 119.6(8) . . ? 
C23 C24 C25 120.2(8) . . ? 
N2 C25 C24 118.9(7) . . ? 
N2 C25 C15 120.2(6) . . ? 
C24 C25 C15 120.9(6) . . ? 
N3 O3 Nd 120.5(4) . . ? 
C31 N3 O3 119.5(6) . . ? 
C31 N3 C35 120.7(7) . . ? 
O3 N3 C35 119.8(6) . . ? 
N3 C31 C32 120.2(8) . . ? 
C33 C32 C31 119.6(9) . . ? 
C32 C33 C34 119.8(9) . . ? 
C33 C34 C35 120.1(9) . . ? 
N3 C35 C34 119.6(9) . . ? 
N3 C35 C45 117.2(7) . . ? 
C34 C35 C45 123.1(7) . . ? 
N4 O4 Nd 119.0(4) . . ? 
O4 N4 C41 119.3(6) . . ? 
O4 N4 C45 119.6(6) . . ? 
C41 N4 C45 121.0(7) . . ? 
N4 C41 C42 121.1(9) . . ? 
C41 C42 C43 119.6(9) . . ? 
C42 C43 C44 119.4(9) . . ? 
C43 C44 C45 120.6(9) . . ? 
N4 C45 C44 118.2(8) . . ? 
N4 C45 C35 117.0(7) . . ? 
C44 C45 C35 124.6(8) . . ? 
N5 O5 Nd 121.2(4) . . ? 
O5 N5 C51 118.2(5) . . ? 
O5 N5 C55 120.3(5) . . ? 
C51 N5 C55 121.4(6) . . ? 
N5 C51 C52 120.1(6) . . ? 
C53 C52 C51 119.6(7) . . ? 
C52 C53 C54 118.9(7) . . ? 
C55 C54 C53 121.3(7) . . ? 
N5 C55 C54 118.6(6) . . ? 
N5 C55 C65 117.8(6) . . ? 
C54 C55 C65 123.5(6) . . ? 
N6 O6 Nd 119.4(3) . . ? 
O6 N6 C61 119.1(6) . . ? 
O6 N6 C65 119.4(5) . . ? 
C61 N6 C65 121.5(6) . . ? 
N6 C61 C62 119.6(7) . . ? 
C63 C62 C61 120.0(8) . . ? 
C62 C63 C64 120.2(8) . . ? 
C63 C64 C65 119.4(8) . . ? 
N6 C65 C64 119.4(7) . . ? 
N6 C65 C55 117.7(6) . . ? 
C64 C65 C55 122.8(7) . . ? 
N7 O7 Nd 127.8(4) . . ? 
O7 N7 C71 119.4(6) . . ? 
O7 N7 C75 119.4(6) . . ? 
C71 N7 C75 121.1(6) . . ? 
N7 C71 C72 120.3(8) . . ? 
C73 C72 C71 120.2(9) . . ? 
C72 C73 C74 119.3(8) . . ? 
C73 C74 C75 119.6(9) . . ? 
N7 C75 C74 119.3(7) . . ? 
N7 C75 C85 119.8(6) . . ? 
C74 C75 C85 120.8(7) . . ? 
N8 O8 Nd 118.4(3) . . ? 
O8 N8 C81 118.0(7) . . ? 
O8 N8 C85 120.0(6) . . ? 
C81 N8 C85 122.0(7) . . ? 
N8 C81 C82 120.6(9) . . ? 
C83 C82 C81 118.4(9) . . ? 
C82 C83 C84 120.5(9) . . ? 
C83 C84 C85 120.1(9) . . ? 
N8 C85 C84 118.5(8) . . ? 
N8 C85 C75 119.8(6) . . ? 
C84 C85 C75 121.5(8) . . ? 
O1A ClA O3A 114.7(7) . . ? 
O1A ClA O2A 112.4(7) . . ? 
O3A ClA O2A 114.2(5) . . ? 
O1A ClA O4A 100.4(7) . . ? 
O3A ClA O4A 106.7(7) . . ? 
O2A ClA O4A 107.0(7) . . ? 
O3B' ClB O4B 160.2(10) . . ? 
O3B' ClB O2B 72.5(9) . . ? 
O4B ClB O2B 112.3(7) . . ? 
O3B' ClB O4B' 112.2(7) . . ? 
O4B ClB O4B' 53.9(8) . . ? 
O2B ClB O4B' 150.6(8) . . ? 
O3B' ClB O1B 83.3(10) . . ? 
O4B ClB O1B 111.6(7) . . ? 
O2B ClB O1B 109.3(7) . . ? 
O4B' ClB O1B 100.0(8) . . ? 
O3B' ClB O1B' 112.7(7) . . ? 
O4B ClB O1B' 86.4(10) . . ? 
O2B ClB O1B' 95.8(8) . . ? 
O4B' ClB O1B' 107.7(6) . . ? 
O1B ClB O1B' 37.5(8) . . ? 
O3B' ClB O3B 51.5(8) . . ? 
O4B ClB O3B 109.9(7) . . ? 
O2B ClB O3B 106.7(6) . . ? 
O4B' ClB O3B 63.4(8) . . ? 
O1B ClB O3B 106.6(6) . . ? 
O1B' ClB O3B 143.5(8) . . ? 
O3B' ClB O2B' 111.2(7) . . ? 
O4B ClB O2B' 65.6(8) . . ? 
O2B ClB O2B' 49.0(8) . . ? 
O4B' ClB O2B' 106.0(6) . . ? 
O1B ClB O2B' 141.7(7) . . ? 
O1B' ClB O2B' 106.6(6) . . ? 
O3B ClB O2B' 109.9(7) . . ? 
O1B' O1B ClB 71.4(7) . . ? 
O2B' O2B ClB 66.8(6) . . ? 
O2B' O2B O3B' 109.0(9) . . ? 
ClB O2B O3B' 52.3(5) . . ? 
O3B' O3B ClB 60.9(6) . . ? 
O3B' O3B O4B' 115.8(8) . . ? 
ClB O3B O4B' 57.7(5) . . ? 
O4B' O4B ClB 65.1(6) . . ? 
O4B' O4B O2B' 109.6(10) . . ? 
ClB O4B O2B' 59.4(6) . . ? 
O1B O1B' ClB 71.1(8) . . ? 
O2B O2B' ClB 64.2(6) . . ? 
O2B O2B' O4B 116.7(8) . . ? 
ClB O2B' O4B 55.0(5) . . ? 
O3B O3B' ClB 67.6(6) . . ? 
O3B O3B' O2B 105.5(10) . . ? 
ClB O3B' O2B 55.2(5) . . ? 
O4B O4B' ClB 61.0(5) . . ? 
O4B O4B' O3B 112.1(9) . . ? 
ClB O4B' O3B 58.8(5) . . ? 
O3C ClC O2C' 134.3(10) . . ? 
O3C ClC O2C 111.0(7) . . ? 
O2C' ClC O2C 38.2(11) . . ? 
O3C ClC O4C' 66.4(11) . . ? 
O2C' ClC O4C' 110.8(8) . . ? 
O2C ClC O4C' 136.8(10) . . ? 
O3C ClC O1C 111.4(7) . . ? 
O2C' ClC O1C 111.9(7) . . ? 
O2C ClC O1C 110.8(7) . . ? 
O4C' ClC O1C 109.6(7) . . ? 
O3C ClC O3C' 43.6(10) . . ? 
O2C' ClC O3C' 109.1(7) . . ? 
O2C ClC O3C' 73.4(10) . . ? 
O4C' ClC O3C' 108.7(7) . . ? 
O1C ClC O3C' 106.6(7) . . ? 
O3C ClC O4C 109.7(8) . . ? 
O2C' ClC O4C 70.8(12) . . ? 
O2C ClC O4C 107.5(7) . . ? 
O4C' ClC O4C 45.6(11) . . ? 
O1C ClC O4C 106.3(7) . . ? 
O3C' ClC O4C 144.1(10) . . ? 
O2C' O2C ClC 70.1(9) . . ? 
O2C' O2C O3C' 120.7(13) . . ? 
ClC O2C O3C' 54.1(6) . . ? 
O3C' O3C ClC 70.6(7) . . ? 
O3C' O3C O4C' 126.2(11) . . ? 
ClC O3C O4C' 57.5(7) . . ? 
O4C' O4C ClC 65.9(7) . . ? 
O4C' O4C O2C' 113.0(12) . . ? 
ClC O4C O2C' 53.4(7) . . ? 
O2C O2C' ClC 71.7(8) . . ? 
O2C O2C' O4C 125.3(12) . . ? 
ClC O2C' O4C 55.9(7) . . ? 
O3C O3C' ClC 65.9(7) . . ? 
O3C O3C' O2C 111.8(12) . . ? 
ClC O3C' O2C 52.6(6) . . ? 
O4C O4C' ClC 68.5(8) . . ? 
O4C O4C' O3C 121.7(12) . . ? 
ClC O4C' O3C 56.2(6) . . ? 

_refine_diff_density_max    1.322 
_refine_diff_density_min   -0.918 
_refine_diff_density_rms    0.105 


#===END