# Copyright The Royal Society of Chemistry, 1998
# CCDC number: 186/1198

data_global

_publ_contact_author              m.g.b.drew
_publ_contact_author_email        m.g.b.drew@reading.ac.uk
_publ_contact_author_fax          '0118 931 6331B'
_publ_contact_author_phone        '0118 931 8789'
_publ_contact_author_address
;
 Department of Chemistry
 University of Reading, Whiteknights,
 Reading RG6 6AD
;

 
data_2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          [Gd(imBT)(H2O)2](NO3)3.2H2O
_chemical_formula_sum 
 'C18 H38 Gd N11 O13' 
_chemical_formula_weight          773.84 
 
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' 
 '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' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    Pn21a
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, z+1/2' 
 '-x, y+1/2, -z' 
 'x+1/2, y, -z+1/2' 
 
_cell_length_a                    15.798(12) 
_cell_length_b                    14.100(12) 
_cell_length_c                    13.736(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3060(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     all
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.680 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1564 
_exptl_absorpt_coefficient_mu     2.244 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Marresearch Image Plate'
_diffrn_measurement_method
  '95 frames at 2^o intervals, counting time 2 min.'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8254 
_diffrn_reflns_av_R_equivalents   0.0372 
_diffrn_reflns_av_sigmaI/netI     0.0373 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.44 
_diffrn_reflns_theta_max          25.03 
_reflns_number_total              4545 
_reflns_number_gt                 3911 
_reflns_threshold_expression      >2sigma(I) 
 
 
_computing_data_collection        'XDS (Kabsch, 1991)'
_computing_cell_refinement        XDS
_computing_data_reduction         XDS
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'PLATON(Spek,1994)'

_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^)+(0.1100P)^2^+1.7626P] 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      SHELXL 
_refine_ls_extinction_coef        0.0108(9) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.44(3) 
_refine_ls_number_reflns          4545 
_refine_ls_number_parameters      404 
_refine_ls_number_restraints      11 
_refine_ls_R_factor_all           0.0520 
_refine_ls_R_factor_gt            0.0422 
_refine_ls_wR_factor_ref          0.1435 
_refine_ls_wR_factor_gt           0.1299 
_refine_ls_goodness_of_fit_ref    1.079 
_refine_ls_restrained_S_all       1.078 
_refine_ls_shift/su_max           0.145 
_refine_ls_shift/su_mean          0.010 
 
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 
Gd1 Gd 0.267014(18) 0.24763(8) 0.47795(2) 0.0307(2) Uani 1 d D . . 
N100 N 0.1398(5) 0.3273(7) 0.6148(7) 0.059(2) Uani 1 d . . . 
C1A C 0.0547(6) 0.2730(9) 0.6079(10) 0.073(4) Uani 1 d . . . 
H1A1 H 0.0464 0.2369 0.6673 0.087 Uiso 1 calc R . . 
H1A2 H 0.0088 0.3184 0.6029 0.087 Uiso 1 calc R . . 
C2A C 0.0512(9) 0.2076(11) 0.5234(8) 0.068(4) Uani 1 d . . . 
H2A1 H 0.0047 0.1633 0.5313 0.081 Uiso 1 calc R . . 
H2A2 H 0.0419 0.2433 0.4640 0.081 Uiso 1 calc R . . 
N3A N 0.1305(6) 0.1563(7) 0.5174(6) 0.050(2) Uani 1 d . . . 
C4A C 0.1298(11) 0.0622(10) 0.5217(9) 0.063(4) Uani 1 d . . . 
H4A H 0.0807 0.0286 0.5359 0.076 Uiso 1 calc R . . 
C5A C 0.2100(11) 0.0142(10) 0.5029(11) 0.065(3) Uani 1 d . . . 
H5A H 0.2131 -0.0516 0.5055 0.078 Uiso 1 calc R . . 
N6A N 0.2772(7) 0.0636(8) 0.4827(7) 0.049(3) Uani 1 d . . . 
C7A C 0.3510(9) 0.0119(8) 0.4511(10) 0.063(3) Uani 1 d . . . 
H7A1 H 0.3388 -0.0555 0.4483 0.075 Uiso 1 calc R . . 
H7A2 H 0.3975 0.0219 0.4961 0.075 Uiso 1 calc R . . 
C8A C 0.3750(7) 0.0504(7) 0.3467(9) 0.060(3) Uani 1 d . . . 
H8A1 H 0.4226 0.0151 0.3209 0.072 Uiso 1 calc R . . 
H8A2 H 0.3274 0.0427 0.3027 0.072 Uiso 1 calc R . . 
C1B C 0.1287(9) 0.4254(9) 0.5865(12) 0.076(4) Uani 1 d . . . 
H1B1 H 0.1799 0.4604 0.6015 0.091 Uiso 1 calc R . . 
H1B2 H 0.0829 0.4529 0.6242 0.091 Uiso 1 calc R . . 
C2B C 0.1089(12) 0.4360(13) 0.4786(12) 0.084(6) Uani 1 d . . . 
H2B1 H 0.0572 0.4023 0.4629 0.101 Uiso 1 calc R . . 
H2B2 H 0.1010 0.5025 0.4626 0.101 Uiso 1 calc R . . 
N3B N 0.1815(6) 0.3959(6) 0.4213(7) 0.052(2) Uani 1 d . . . 
C4B C 0.2126(8) 0.4463(8) 0.3585(11) 0.069(3) Uani 1 d . . . 
H4B H 0.1912 0.5068 0.3477 0.083 Uiso 1 calc R . . 
C5B C 0.2848(9) 0.4110(8) 0.2993(9) 0.066(3) Uani 1 d . . . 
H5B H 0.2991 0.4412 0.2413 0.080 Uiso 1 calc R . . 
N6B N 0.3274(6) 0.3389(6) 0.3283(6) 0.055(2) Uani 1 d . . . 
C7B C 0.3977(9) 0.3025(11) 0.2622(9) 0.064(4) Uani 1 d . . . 
H7B1 H 0.3917 0.3290 0.1974 0.077 Uiso 1 calc R . . 
H7B2 H 0.4526 0.3207 0.2877 0.077 Uiso 1 calc R . . 
C8B C 0.3900(10) 0.1954(11) 0.2587(10) 0.062(4) Uani 1 d . . . 
H8B1 H 0.3357 0.1785 0.2305 0.074 Uiso 1 calc R . . 
H8B2 H 0.4340 0.1701 0.2169 0.074 Uiso 1 calc R . . 
C1C C 0.1731(9) 0.3219(9) 0.7138(10) 0.076(4) Uani 1 d . . . 
H1C1 H 0.1279 0.3324 0.7603 0.092 Uiso 1 calc R . . 
H1C2 H 0.2156 0.3707 0.7234 0.092 Uiso 1 calc R . . 
C2C C 0.2132(9) 0.2218(10) 0.7304(7) 0.069(4) Uani 1 d . . . 
H2C1 H 0.2332 0.2153 0.7969 0.083 Uiso 1 calc R . . 
H2C2 H 0.1722 0.1722 0.7174 0.083 Uiso 1 calc R . . 
N3C N 0.2850(6) 0.2165(6) 0.6606(5) 0.053(2) Uani 1 d . . . 
C4C C 0.3595(8) 0.2077(8) 0.6981(8) 0.062(3) Uani 1 d . . . 
H4C H 0.3671 0.1981 0.7645 0.074 Uiso 1 calc R . . 
C5C C 0.4324(7) 0.2134(7) 0.6306(9) 0.061(3) Uani 1 d . . . 
H5C H 0.4877 0.2093 0.6536 0.073 Uiso 1 calc R . . 
N6C N 0.4178(5) 0.2238(6) 0.5431(7) 0.052(3) Uani 1 d . . . 
C7C C 0.4886(7) 0.2337(10) 0.4762(8) 0.058(3) Uani 1 d . . . 
H7C1 H 0.5411 0.2262 0.5119 0.070 Uiso 1 calc R . . 
H7C2 H 0.4880 0.2970 0.4486 0.070 Uiso 1 calc R . . 
C8C C 0.4854(6) 0.1621(9) 0.3954(10) 0.068(3) Uani 1 d . . . 
H8C1 H 0.5234 0.1815 0.3437 0.081 Uiso 1 calc R . . 
H8C2 H 0.5046 0.1012 0.4197 0.081 Uiso 1 calc R . . 
N200 N 0.3971(5) 0.1519(6) 0.3551(6) 0.0477(18) Uani 1 d . . . 
O100 O 0.1927(5) 0.1992(5) 0.3281(5) 0.0507(16) Uani 1 d D . . 
H1 H 0.166(5) 0.254(4) 0.323(5) 0.061 Uiso 1 d D . . 
H2 H 0.161(5) 0.158(5) 0.358(5) 0.061 Uiso 1 d D . . 
O200 O 0.3271(5) 0.3917(5) 0.5468(5) 0.0469(15) Uani 1 d D . . 
H3 H 0.355(5) 0.361(4) 0.595(5) 0.056 Uiso 1 d D . . 
H4 H 0.279(3) 0.410(5) 0.577(7) 0.056 Uiso 1 d D . . 
N400 N 0.1940(6) 0.7496(19) 0.4938(6) 0.061(2) Uani 1 d . . . 
O401 O 0.2744(7) 0.7640(19) 0.4979(11) 0.086(6) Uani 1 d . . . 
O402 O 0.1670(10) 0.6741(8) 0.4511(10) 0.107(4) Uani 1 d . . . 
O403 O 0.1424(11) 0.8016(10) 0.5295(9) 0.113(5) Uani 1 d . . . 
N300 N 0.6016(5) -0.0198(6) 0.2367(7) 0.055(2) Uani 1 d . . . 
O301 O 0.5716(6) -0.0864(6) 0.2820(8) 0.084(3) Uani 1 d . . . 
O303 O 0.5597(9) 0.0272(10) 0.1797(10) 0.115(4) Uani 1 d . . . 
O302 O 0.6706(6) 0.0154(11) 0.2572(10) 0.124(5) Uani 1 d . . . 
N500 N 0.4975(7) 0.5153(8) 0.2845(11) 0.075(3) Uani 1 d . . . 
O501 O 0.5368(19) 0.508(3) 0.212(2) 0.284(17) Uani 1 d . . . 
O502 O 0.4347(8) 0.5639(8) 0.2785(13) 0.127(5) Uani 1 d . . . 
O503 O 0.5238(15) 0.4803(10) 0.3551(16) 0.208(11) Uani 1 d . . . 
O700 O 0.1495(6) 0.3204(7) 0.1760(7) 0.081(2) Uani 1 d . . . 
O800 O 0.3455(9) 0.5634(7) 0.4683(7) 0.088(3) 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 
Gd1 0.0320(3) 0.0270(3) 0.0331(3) 0.0003(3) -0.00267(10) -0.0020(3) 
N100 0.045(4) 0.070(5) 0.062(5) -0.014(5) 0.007(4) -0.012(4) 
C1A 0.044(5) 0.085(11) 0.091(7) -0.023(7) 0.018(5) -0.012(5) 
C2A 0.050(7) 0.085(9) 0.069(8) -0.028(6) 0.003(5) -0.014(6) 
N3A 0.055(5) 0.041(5) 0.054(5) -0.016(4) 0.003(3) -0.014(4) 
C4A 0.080(10) 0.039(7) 0.069(9) -0.011(6) 0.014(6) -0.014(7) 
C5A 0.093(9) 0.040(7) 0.061(6) -0.012(6) -0.002(8) -0.012(7) 
N6A 0.070(7) 0.026(5) 0.051(7) 0.004(4) -0.004(3) -0.004(4) 
C7A 0.076(8) 0.035(5) 0.077(7) -0.005(6) -0.018(6) 0.007(5) 
C8A 0.060(6) 0.046(5) 0.074(7) -0.022(5) -0.001(5) 0.005(4) 
C1B 0.064(7) 0.065(8) 0.098(10) -0.002(8) 0.000(7) 0.025(6) 
C2B 0.069(10) 0.061(9) 0.123(16) -0.012(9) -0.009(9) 0.011(8) 
N3B 0.056(5) 0.038(4) 0.063(5) 0.006(4) -0.008(4) 0.007(4) 
C4B 0.068(7) 0.045(6) 0.093(9) -0.017(7) -0.032(7) -0.004(5) 
C5B 0.097(8) 0.049(6) 0.053(6) 0.010(6) -0.008(6) -0.029(6) 
N6B 0.055(5) 0.053(5) 0.056(5) -0.006(4) 0.002(4) -0.014(4) 
C7B 0.056(7) 0.089(10) 0.047(6) 0.000(7) 0.011(6) -0.017(7) 
C8B 0.062(7) 0.075(9) 0.049(7) -0.009(7) 0.015(6) -0.003(7) 
C1C 0.074(8) 0.078(8) 0.078(8) -0.032(7) 0.021(7) -0.008(7) 
C2C 0.092(8) 0.089(13) 0.026(4) 0.019(6) 0.002(5) -0.014(7) 
N3C 0.071(5) 0.057(5) 0.030(3) 0.000(4) 0.003(3) -0.032(4) 
C4C 0.092(9) 0.047(5) 0.046(5) 0.004(5) -0.017(6) -0.012(6) 
C5C 0.050(5) 0.048(5) 0.085(7) 0.004(5) -0.028(6) 0.005(4) 
N6C 0.034(4) 0.059(8) 0.063(4) -0.012(4) -0.016(3) 0.012(3) 
C7C 0.034(4) 0.046(8) 0.095(8) -0.005(5) -0.006(4) 0.001(5) 
C8C 0.046(6) 0.076(7) 0.081(7) -0.028(7) 0.003(5) 0.008(5) 
N200 0.045(4) 0.052(4) 0.046(4) -0.014(4) 0.000(3) -0.002(4) 
O100 0.064(5) 0.039(3) 0.049(3) -0.006(3) -0.007(3) -0.015(3) 
O200 0.061(4) 0.029(3) 0.052(3) -0.008(3) -0.010(3) -0.004(3) 
N400 0.069(6) 0.052(5) 0.061(4) 0.001(9) -0.002(4) -0.019(11) 
O401 0.078(7) 0.06(2) 0.116(6) -0.006(7) -0.007(5) 0.001(6) 
O402 0.124(10) 0.076(7) 0.120(8) -0.012(7) 0.008(9) -0.031(7) 
O403 0.132(12) 0.085(8) 0.121(10) -0.024(7) 0.049(8) -0.011(8) 
N300 0.047(5) 0.055(5) 0.063(5) 0.018(4) -0.012(4) -0.002(4) 
O301 0.096(6) 0.054(4) 0.101(6) 0.021(5) -0.009(6) -0.022(4) 
O303 0.110(9) 0.124(9) 0.112(9) 0.060(8) -0.022(8) 0.014(7) 
O302 0.059(5) 0.161(11) 0.151(11) 0.034(10) -0.015(7) -0.023(7) 
N500 0.061(6) 0.050(5) 0.113(9) -0.010(7) -0.003(7) -0.006(5) 
O501 0.29(3) 0.36(4) 0.20(2) -0.04(3) 0.14(3) 0.06(3) 
O502 0.110(9) 0.073(6) 0.198(15) 0.019(9) -0.066(10) -0.004(7) 
O503 0.29(2) 0.087(8) 0.25(2) 0.004(10) -0.20(2) 0.003(11) 
O700 0.081(6) 0.086(6) 0.077(5) 0.005(5) -0.006(5) 0.014(5) 
O800 0.116(9) 0.046(5) 0.104(7) 0.004(4) 0.013(6) -0.010(6) 
 
_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 
Gd1 O200 2.434(6) . ? 
Gd1 O100 2.466(7) . ? 
Gd1 N3C 2.563(8) . ? 
Gd1 N6C 2.567(8) . ? 
Gd1 N3A 2.569(9) . ? 
Gd1 N6A 2.600(11) . ? 
Gd1 N6B 2.606(9) . ? 
Gd1 N3B 2.608(8) . ? 
Gd1 N100 2.973(9) . ? 
Gd1 N200 2.982(8) . ? 
N100 C1B 1.447(16) . ? 
N100 C1C 1.460(17) . ? 
N100 C1A 1.550(13) . ? 
C1A C2A 1.484(16) . ? 
C2A N3A 1.449(19) . ? 
N3A C4A 1.329(18) . ? 
C4A C5A 1.46(2) . ? 
C5A N6A 1.299(19) . ? 
N6A C7A 1.442(17) . ? 
C7A C8A 1.580(18) . ? 
C8A N200 1.478(14) . ? 
C1B C2B 1.52(2) . ? 
C2B N3B 1.503(19) . ? 
N3B C4B 1.220(17) . ? 
C4B C5B 1.49(2) . ? 
C5B N6B 1.283(16) . ? 
N6B C7B 1.523(16) . ? 
C7B C8B 1.517(15) . ? 
C8B N200 1.463(17) . ? 
C1C C2C 1.56(2) . ? 
C2C N3C 1.487(15) . ? 
N3C C4C 1.291(14) . ? 
C4C C5C 1.480(17) . ? 
C5C N6C 1.233(15) . ? 
N6C C7C 1.453(15) . ? 
C7C C8C 1.502(17) . ? 
C8C N200 1.508(13) . ? 
N400 O403 1.20(2) . ? 
N400 O402 1.29(3) . ? 
N400 O401 1.288(16) . ? 
N300 O303 1.222(13) . ? 
N300 O301 1.222(12) . ? 
N300 O302 1.230(14) . ? 
N500 O503 1.17(2) . ? 
N500 O501 1.18(3) . ? 
N500 O502 1.209(16) . ? 
 
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 
O200 Gd1 O100 137.8(2) . . ? 
O200 Gd1 N3C 73.7(2) . . ? 
O100 Gd1 N3C 145.3(2) . . ? 
O200 Gd1 N6C 67.1(3) . . ? 
O100 Gd1 N6C 134.1(3) . . ? 
N3C Gd1 N6C 62.2(3) . . ? 
O200 Gd1 N3A 131.6(3) . . ? 
O100 Gd1 N3A 68.8(2) . . ? 
N3C Gd1 N3A 78.5(3) . . ? 
N6C Gd1 N3A 129.8(3) . . ? 
O200 Gd1 N6A 143.0(3) . . ? 
O100 Gd1 N6A 76.9(3) . . ? 
N3C Gd1 N6A 78.3(3) . . ? 
N6C Gd1 N6A 78.6(3) . . ? 
N3A Gd1 N6A 63.0(3) . . ? 
O200 Gd1 N6B 75.6(3) . . ? 
O100 Gd1 N6B 69.7(3) . . ? 
N3C Gd1 N6B 144.7(3) . . ? 
N6C Gd1 N6B 90.0(3) . . ? 
N3A Gd1 N6B 136.1(3) . . ? 
N6A Gd1 N6B 119.3(3) . . ? 
O200 Gd1 N3B 69.4(3) . . ? 
O100 Gd1 N3B 74.1(3) . . ? 
N3C Gd1 N3B 119.1(3) . . ? 
N6C Gd1 N3B 133.6(3) . . ? 
N3A Gd1 N3B 91.7(3) . . ? 
N6A Gd1 N3B 147.1(3) . . ? 
N6B Gd1 N3B 63.8(3) . . ? 
O200 Gd1 N100 72.7(3) . . ? 
O100 Gd1 N100 108.1(3) . . ? 
N3C Gd1 N100 61.3(3) . . ? 
N6C Gd1 N100 117.2(3) . . ? 
N3A Gd1 N100 59.2(3) . . ? 
N6A Gd1 N100 113.8(3) . . ? 
N6B Gd1 N100 124.0(3) . . ? 
N3B Gd1 N100 62.3(3) . . ? 
O200 Gd1 N200 109.2(2) . . ? 
O100 Gd1 N200 74.4(2) . . ? 
N3C Gd1 N200 113.6(3) . . ? 
N6C Gd1 N200 59.9(3) . . ? 
N3A Gd1 N200 118.1(3) . . ? 
N6A Gd1 N200 61.3(3) . . ? 
N6B Gd1 N200 61.6(3) . . ? 
N3B Gd1 N200 123.4(3) . . ? 
N100 Gd1 N200 174.2(3) . . ? 
C1B N100 C1C 110.1(10) . . ? 
C1B N100 C1A 110.6(10) . . ? 
C1C N100 C1A 110.1(10) . . ? 
C1B N100 Gd1 105.9(8) . . ? 
C1C N100 Gd1 109.0(7) . . ? 
C1A N100 Gd1 111.1(6) . . ? 
C2A C1A N100 112.8(9) . . ? 
N3A C2A C1A 108.8(10) . . ? 
C4A N3A C2A 119.2(12) . . ? 
C4A N3A Gd1 121.1(10) . . ? 
C2A N3A Gd1 119.2(8) . . ? 
N3A C4A C5A 116.6(13) . . ? 
N6A C5A C4A 119.9(13) . . ? 
C5A N6A C7A 116.9(12) . . ? 
C5A N6A Gd1 119.3(10) . . ? 
C7A N6A Gd1 123.2(7) . . ? 
N6A C7A C8A 107.0(9) . . ? 
N200 C8A C7A 108.6(9) . . ? 
N100 C1B C2B 112.4(12) . . ? 
N3B C2B C1B 108.4(12) . . ? 
C4B N3B C2B 117.3(11) . . ? 
C4B N3B Gd1 118.0(8) . . ? 
C2B N3B Gd1 122.7(9) . . ? 
N3B C4B C5B 120.0(11) . . ? 
N6B C5B C4B 119.8(11) . . ? 
C5B N6B C7B 117.6(10) . . ? 
C5B N6B Gd1 116.4(8) . . ? 
C7B N6B Gd1 124.8(8) . . ? 
C8B C7B N6B 107.2(12) . . ? 
N200 C8B C7B 112.5(12) . . ? 
N100 C1C C2C 109.2(9) . . ? 
N3C C2C C1C 105.1(9) . . ? 
C4C N3C C2C 116.4(9) . . ? 
C4C N3C Gd1 120.5(7) . . ? 
C2C N3C Gd1 122.6(7) . . ? 
N3C C4C C5C 117.1(9) . . ? 
N6C C5C C4C 118.1(9) . . ? 
C5C N6C C7C 118.9(9) . . ? 
C5C N6C Gd1 121.9(8) . . ? 
C7C N6C Gd1 118.8(6) . . ? 
N6C C7C C8C 112.1(10) . . ? 
N200 C8C C7C 111.5(8) . . ? 
C8B N200 C8A 108.5(9) . . ? 
C8B N200 C8C 111.3(10) . . ? 
C8A N200 C8C 109.9(9) . . ? 
C8B N200 Gd1 105.6(7) . . ? 
C8A N200 Gd1 108.6(6) . . ? 
C8C N200 Gd1 112.8(6) . . ? 
O403 N400 O402 117.8(13) . . ? 
O403 N400 O401 123.7(18) . . ? 
O402 N400 O401 118.5(17) . . ? 
O303 N300 O301 122.2(10) . . ? 
O303 N300 O302 114.1(12) . . ? 
O301 N300 O302 122.5(10) . . ? 
O503 N500 O501 119(2) . . ? 
O503 N500 O502 126(2) . . ? 
O501 N500 O502 115(2) . . ? 
 
_diffrn_reflns_theta_full              25.03 
_diffrn_measured_fraction_theta_full   0.942 
_refine_diff_density_max    2.166 
_refine_diff_density_min   -1.601 
_refine_diff_density_rms    0.145 




_publ_section_references

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Kabsch, W. (1988), J.Appl.Cryst 21 916-932.

Sheldrick, G.M. (1990) SHELX86, Acta Cryst. A46 467-480.

Sheldrick, G.M. (1993) SHELXL program for crystallography refinement.
University of Gottingen, Germany.

Spek, A.L., (1994) PLATON-94 program, Utrecht University, The 
Netherlands

Walker, N. and Stuart, D., Acta Crystl 1983 A39 158.


;