# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 186/1713
 
data_gdmm84 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          [Gd2Mn2(Htma)2(tma)8O2(MeOH)2]CH2Cl2 
_chemical_formula_sum 
 'C53 H102 Cl2 Gd2 Mn2 O24' 
_chemical_formula_weight          1618.63 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'   0.3368   0.7283 
 '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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    I2/a 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y, -z' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y, z' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x, -y+1/2, z+1/2' 
  
_cell_length_a                    22.761(13) 
_cell_length_b                    13.423(7) 
_cell_length_c                    24.023(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.216(17) 
_cell_angle_gamma                 90.00 
_cell_volume                      6972(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     220 
_cell_measurement_reflns_used     64 
_cell_measurement_theta_min       10 
_cell_measurement_theta_max       15 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             Orange 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.542 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3296 
_exptl_absorpt_coefficient_mu     2.378 
_exptl_absorpt_correction_type    Difabs 
_exptl_absorpt_correction_T_min   0.272 
_exptl_absorpt_correction_T_max   0.722 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       220 
_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   ? 
_diffrn_measurement_method        Omega-theta 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         +/-5% 
_diffrn_reflns_number             6206 
_diffrn_reflns_av_R_equivalents   0.2357 
_diffrn_reflns_av_sigmaI/netI     0.2052 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        0 
_diffrn_reflns_theta_min          2.73 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              4559 
_reflns_number_gt                 2425 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Stoe DIF4' 
_computing_cell_refinement        'Stoe DIF4' 
_computing_data_reduction         'Stoe REDU4' 
_computing_structure_solution     SIR92 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     SHELXTL 
_computing_publication_material   ? 
  
_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_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      'Direct methods' 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geometric 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4559 
_refine_ls_number_parameters      375 
_refine_ls_number_restraints      664 
_refine_ls_R_factor_all           0.1663 
_refine_ls_R_factor_gt            0.0767 
_refine_ls_wR_factor_ref          0.2033 
_refine_ls_wR_factor_gt           0.1578 
_refine_ls_goodness_of_fit_ref    1.011 
_refine_ls_restrained_S_all       0.952 
_refine_ls_shift/su_max           0.152 
_refine_ls_shift/su_mean          0.014 
  
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 0.21805(4) 0.30228(7) 0.11562(4) 0.0196(3) Uani 1 d U . . 
Mn1 Mn 0.26670(11) 0.1508(2) 0.23866(11) 0.0186(7) Uani 1 d U . . 
O1 O 0.2048(5) 0.2481(9) 0.2052(4) 0.020(2) Uani 1 d U . . 
O1M O 0.1797(6) 0.3367(10) 0.0129(5) 0.036(3) Uani 1 d U . . 
H1M1 H 0.2152 0.3503 0.0000 0.043 Uiso 0.50 calc PR . . 
H1M2 H 0.1611 0.2757 -0.0064 0.043 Uiso 0.50 calc PR . . 
C1M C 0.1343(13) 0.418(2) -0.0102(10) 0.085(10) Uani 1 d U . . 
H1M3 H 0.1242 0.4211 -0.0520 0.128 Uiso 1 calc R . . 
H1M4 H 0.1520 0.4804 0.0065 0.128 Uiso 1 calc R . . 
H1M5 H 0.0975 0.4053 0.0001 0.128 Uiso 1 calc R . . 
O1A O 0.1066(4) 0.2567(10) 0.0869(5) 0.034(3) Uani 1 d DU . . 
O2A O 0.0920(4) 0.1988(11) 0.1677(4) 0.040(3) Uani 1 d DU . . 
H2A H 0.1274 0.2120 0.1844 0.047 Uiso 1 d R . . 
C1A C 0.0728(5) 0.2217(12) 0.1144(5) 0.031(4) Uani 1 d DU . . 
C2A C 0.0070(5) 0.1895(10) 0.0807(5) 0.039(4) Uani 1 d DU . . 
C3A C 0.0071(9) 0.0798(12) 0.0666(10) 0.091(9) Uani 1 d DU . . 
H3A1 H 0.0330 0.0686 0.0424 0.137 Uiso 1 calc R . . 
H3A2 H -0.0343 0.0585 0.0462 0.137 Uiso 1 calc R . . 
H3A3 H 0.0228 0.0426 0.1023 0.137 Uiso 1 calc R . . 
C4A C -0.0178(8) 0.2472(18) 0.0243(7) 0.100(10) Uani 1 d DU . . 
H4A1 H 0.0081 0.2357 0.0001 0.151 Uiso 1 calc R . . 
H4A2 H -0.0182 0.3170 0.0328 0.151 Uiso 1 calc R . . 
H4A3 H -0.0592 0.2255 0.0039 0.151 Uiso 1 calc R . . 
C5A C -0.0337(6) 0.2067(15) 0.1187(7) 0.055(6) Uani 1 d DU . . 
H5A1 H -0.0177 0.1701 0.1546 0.083 Uiso 1 calc R . . 
H5A2 H -0.0750 0.1845 0.0984 0.083 Uiso 1 calc R . . 
H5A3 H -0.0344 0.2765 0.1273 0.083 Uiso 1 calc R . . 
O1B O 0.1629(5) 0.4352(9) 0.2264(4) 0.032(3) Uani 1 d DU . . 
O2B O 0.1576(5) 0.4369(9) 0.1327(4) 0.031(3) Uani 1 d DU . . 
C1B C 0.1423(6) 0.4689(11) 0.1751(5) 0.028(4) Uani 1 d DU . . 
C2B C 0.0907(5) 0.5468(9) 0.1626(5) 0.035(4) Uani 1 d DU . . 
C3B C 0.0808(10) 0.5944(15) 0.1034(7) 0.082(8) Uani 1 d DU . . 
H3B1 H 0.0687 0.5443 0.0735 0.122 Uiso 1 calc R . . 
H3B2 H 0.1185 0.6253 0.1024 0.122 Uiso 1 calc R . . 
H3B3 H 0.0488 0.6438 0.0967 0.122 Uiso 1 calc R . . 
C4B C 0.0311(6) 0.4987(14) 0.1638(10) 0.071(7) Uani 1 d DU . . 
H4B1 H 0.0371 0.4686 0.2014 0.107 Uiso 1 calc R . . 
H4B2 H 0.0191 0.4485 0.1338 0.107 Uiso 1 calc R . . 
H4B3 H -0.0007 0.5484 0.1568 0.107 Uiso 1 calc R . . 
C5B C 0.1098(9) 0.6257(13) 0.2095(8) 0.076(8) Uani 1 d DU . . 
H5B1 H 0.1159 0.5957 0.2472 0.114 Uiso 1 calc R . . 
H5B2 H 0.0780 0.6754 0.2026 0.114 Uiso 1 calc R . . 
H5B3 H 0.1477 0.6561 0.2087 0.114 Uiso 1 calc R . . 
O1C O 0.2807(5) 0.4551(9) 0.1125(4) 0.032(2) Uani 1 d DU . . 
O2C O 0.2818(5) 0.4080(8) 0.2008(4) 0.028(2) Uani 1 d DU . . 
C1C C 0.2943(7) 0.4689(9) 0.1667(5) 0.030(3) Uani 1 d DU . . 
C2C C 0.3306(5) 0.5619(9) 0.1942(5) 0.034(4) Uani 1 d DU . . 
C3C C 0.3825(7) 0.5328(16) 0.2486(6) 0.068(7) Uani 1 d DU . . 
H3C1 H 0.3657 0.4994 0.2755 0.101 Uiso 1 calc R . . 
H3C2 H 0.4043 0.5914 0.2668 0.101 Uiso 1 calc R . . 
H3C3 H 0.4106 0.4889 0.2379 0.101 Uiso 1 calc R . . 
C4C C 0.3575(9) 0.6145(14) 0.1523(7) 0.070(7) Uani 1 d DU . . 
H4C1 H 0.3855 0.5705 0.1417 0.105 Uiso 1 calc R . . 
H4C2 H 0.3794 0.6729 0.1708 0.105 Uiso 1 calc R . . 
H4C3 H 0.3248 0.6334 0.1178 0.105 Uiso 1 calc R . . 
C5C C 0.2865(8) 0.6307(12) 0.2111(9) 0.060(6) Uani 1 d DU . . 
H5C1 H 0.2695 0.5971 0.2379 0.090 Uiso 1 calc R . . 
H5C2 H 0.2536 0.6495 0.1767 0.090 Uiso 1 calc R . . 
H5C3 H 0.3083 0.6892 0.2296 0.090 Uiso 1 calc R . . 
O1D O 0.3095(5) 0.2507(10) 0.0835(4) 0.031(2) Uani 1 d DU . . 
O2D O 0.3135(4) 0.2126(9) 0.1738(4) 0.024(2) Uani 1 d DU . . 
C1D C 0.3376(5) 0.2167(12) 0.1333(5) 0.028(3) Uani 1 d DU . . 
C2D C 0.4039(5) 0.1789(10) 0.1469(5) 0.039(4) Uani 1 d DU . . 
C3D C 0.4429(7) 0.2226(16) 0.2046(6) 0.070(8) Uani 1 d DU . . 
H3D1 H 0.4249 0.2059 0.2347 0.105 Uiso 1 calc R . . 
H3D2 H 0.4444 0.2937 0.2012 0.105 Uiso 1 calc R . . 
H3D3 H 0.4840 0.1959 0.2147 0.105 Uiso 1 calc R . . 
C4D C 0.4317(7) 0.2039(16) 0.0992(7) 0.060(6) Uani 1 d DU . . 
H4D1 H 0.4065 0.1761 0.0628 0.090 Uiso 1 calc R . . 
H4D2 H 0.4726 0.1765 0.1091 0.090 Uiso 1 calc R . . 
H4D3 H 0.4337 0.2749 0.0955 0.090 Uiso 1 calc R . . 
C5D C 0.4023(8) 0.0667(10) 0.1532(9) 0.053(6) Uani 1 d DU . . 
H5D1 H 0.3848 0.0501 0.1835 0.080 Uiso 1 calc R . . 
H5D2 H 0.4436 0.0408 0.1632 0.080 Uiso 1 calc R . . 
H5D3 H 0.3775 0.0380 0.1168 0.080 Uiso 1 calc R . . 
O1E O 0.2314(5) 0.0471(8) 0.1809(4) 0.029(3) Uani 1 d DU . . 
O2E O 0.2045(5) 0.1293(7) 0.0972(4) 0.025(2) Uani 1 d DU . . 
C1E C 0.2135(7) 0.0499(8) 0.1257(5) 0.022(3) Uani 1 d DU . . 
C2E C 0.2007(5) -0.0501(8) 0.0936(4) 0.025(3) Uani 1 d DU . . 
C3E C 0.1735(8) -0.0331(12) 0.0283(5) 0.040(5) Uani 1 d DU . . 
H3E1 H 0.2014 0.0065 0.0148 0.060 Uiso 1 calc R . . 
H3E2 H 0.1346 0.0009 0.0203 0.060 Uiso 1 calc R . . 
H3E3 H 0.1671 -0.0961 0.0084 0.060 Uiso 1 calc R . . 
C4E C 0.1563(8) -0.1119(13) 0.1144(7) 0.053(6) Uani 1 d DU . . 
H4E1 H 0.1733 -0.1230 0.1558 0.079 Uiso 1 calc R . . 
H4E2 H 0.1497 -0.1748 0.0943 0.079 Uiso 1 calc R . . 
H4E3 H 0.1176 -0.0773 0.1062 0.079 Uiso 1 calc R . . 
C5E C 0.2616(7) -0.1047(13) 0.1065(8) 0.059(6) Uani 1 d DU . . 
H5E1 H 0.2785 -0.1156 0.1480 0.089 Uiso 1 calc R . . 
H5E2 H 0.2899 -0.0655 0.0933 0.089 Uiso 1 calc R . . 
H5E3 H 0.2549 -0.1676 0.0865 0.089 Uiso 1 calc R . . 
C1S C 0.2500 0.584(4) 0.0000 0.104(12) Uani 1 d SU . . 
H1S1 H 0.2343 0.5425 -0.0344 0.124 Uiso 1 d R . . 
Cl1S Cl 0.1896(5) 0.6710(10) 0.0080(5) 0.155(5) Uani 1 d U . . 
  
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 0.0196(4) 0.0210(5) 0.0182(4) 0.0011(6) 0.0057(3) -0.0001(6) 
Mn1 0.0180(14) 0.0150(15) 0.0201(14) -0.0002(12) 0.0019(11) -0.0002(12) 
O1 0.018(5) 0.021(5) 0.016(5) 0.001(4) 0.001(4) 0.001(4) 
O1M 0.042(6) 0.043(8) 0.021(4) 0.007(4) 0.008(4) -0.005(5) 
C1M 0.13(2) 0.08(2) 0.039(12) 0.020(13) 0.019(14) 0.050(16) 
O1A 0.019(4) 0.050(8) 0.030(6) 0.006(6) 0.005(4) -0.003(4) 
O2A 0.017(6) 0.070(10) 0.027(5) 0.011(8) 0.000(4) -0.013(8) 
C1A 0.028(6) 0.035(12) 0.028(7) 0.009(8) 0.006(6) -0.004(7) 
C2A 0.022(7) 0.046(10) 0.043(9) -0.013(9) 0.002(6) -0.001(9) 
C3A 0.036(13) 0.074(13) 0.15(2) -0.079(14) 0.008(15) -0.001(12) 
C4A 0.032(13) 0.18(2) 0.070(14) 0.043(17) -0.015(9) -0.013(17) 
C5A 0.029(9) 0.070(16) 0.064(12) -0.038(13) 0.009(9) -0.014(12) 
O1B 0.026(7) 0.044(9) 0.019(5) -0.002(6) -0.003(5) 0.016(6) 
O2B 0.039(5) 0.025(6) 0.031(6) 0.005(5) 0.013(5) 0.013(4) 
C1B 0.025(8) 0.025(9) 0.031(7) 0.001(7) 0.005(7) 0.003(7) 
C2B 0.033(9) 0.039(11) 0.031(9) 0.007(7) 0.009(8) 0.020(7) 
C3B 0.105(19) 0.10(2) 0.054(11) 0.036(11) 0.041(13) 0.082(16) 
C4B 0.027(9) 0.052(15) 0.13(2) 0.013(14) 0.011(12) 0.020(9) 
C5B 0.074(16) 0.050(15) 0.077(13) -0.025(12) -0.014(14) 0.026(11) 
O1C 0.039(6) 0.021(5) 0.037(5) 0.000(5) 0.014(6) -0.008(4) 
O2C 0.030(6) 0.022(5) 0.031(5) -0.003(4) 0.009(4) -0.009(5) 
C1C 0.040(7) 0.018(5) 0.032(6) 0.004(5) 0.013(7) -0.002(5) 
C2C 0.026(9) 0.043(10) 0.041(9) -0.009(7) 0.023(6) -0.021(7) 
C3C 0.053(13) 0.08(2) 0.055(12) -0.010(12) 0.002(9) -0.015(11) 
C4C 0.12(2) 0.055(16) 0.057(13) -0.027(11) 0.052(13) -0.062(14) 
C5C 0.055(12) 0.038(13) 0.093(18) -0.035(13) 0.032(11) -0.019(10) 
O1D 0.030(5) 0.034(7) 0.035(5) 0.006(5) 0.019(4) 0.004(5) 
O2D 0.021(4) 0.026(5) 0.028(5) 0.006(5) 0.010(4) 0.005(4) 
C1D 0.024(5) 0.022(7) 0.043(7) 0.009(7) 0.020(5) -0.002(5) 
C2D 0.024(7) 0.050(10) 0.046(9) -0.005(9) 0.015(6) 0.005(8) 
C3D 0.033(10) 0.10(2) 0.071(11) -0.037(15) 0.011(9) -0.003(13) 
C4D 0.019(9) 0.103(19) 0.067(11) 0.028(15) 0.028(9) 0.030(13) 
C5D 0.044(13) 0.051(10) 0.073(16) 0.000(11) 0.030(12) 0.020(9) 
O1E 0.038(7) 0.019(6) 0.026(5) -0.001(5) 0.003(6) -0.008(5) 
O2E 0.036(6) 0.018(4) 0.023(5) -0.003(4) 0.011(5) -0.005(4) 
C1E 0.031(9) 0.023(5) 0.023(6) -0.005(5) 0.023(7) -0.014(7) 
C2E 0.033(9) 0.020(7) 0.027(7) -0.006(6) 0.018(7) -0.008(7) 
C3E 0.054(12) 0.022(12) 0.030(7) -0.002(7) -0.008(8) -0.024(10) 
C4E 0.071(13) 0.037(13) 0.048(12) -0.003(11) 0.016(11) -0.038(11) 
C5E 0.052(10) 0.041(14) 0.069(15) -0.010(12) -0.005(10) 0.014(10) 
C1S 0.10(3) 0.16(4) 0.06(2) 0.000 0.03(2) 0.000 
Cl1S 0.144(9) 0.154(12) 0.164(10) -0.035(9) 0.043(8) 0.022(8) 
  
_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 O1 2.379(11) . ? 
Gd1 O2E 2.365(10) . ? 
Gd1 O2B 2.382(11) . ? 
Gd1 O1M 2.392(11) . ? 
Gd1 O1A 2.489(9) . ? 
Gd1 O2D 2.494(10) . ? 
Gd1 O1C 2.513(11) . ? 
Gd1 O2C 2.540(10) . ? 
Gd1 O1D 2.532(11) . ? 
Gd1 C1D 2.860(11) . ? 
Gd1 C1C 2.862(11) . ? 
Gd1 Mn1 3.466(3) 7 ? 
Mn1 O1 1.880(11) 7 ? 
Mn1 O1 1.905(11) . ? 
Mn1 O1B 1.940(10) 7 ? 
Mn1 O1E 1.951(10) . ? 
Mn1 O2C 2.226(10) 7 ? 
Mn1 O2D 2.301(10) . ? 
Mn1 Mn1 2.869(5) 7 ? 
Mn1 Gd1 3.466(3) 7 ? 
O1 Mn1 1.880(11) 7 ? 
O1M C1M 1.49(3) . ? 
O1A C1A 1.250(10) . ? 
O2A C1A 1.256(10) . ? 
C1A C2A 1.526(12) . ? 
C2A C5A 1.507(8) . ? 
C2A C4A 1.510(8) . ? 
C2A C3A 1.512(8) . ? 
O1B C1B 1.257(10) . ? 
O1B Mn1 1.940(10) 7 ? 
O2B C1B 1.252(10) . ? 
C1B C2B 1.530(12) . ? 
C2B C3B 1.510(8) . ? 
C2B C5B 1.509(8) . ? 
C2B C4B 1.511(8) . ? 
O1C C1C 1.253(10) . ? 
O2C C1C 1.254(10) . ? 
O2C Mn1 2.226(10) 7 ? 
C1C C2C 1.528(12) . ? 
C2C C4C 1.508(8) . ? 
C2C C5C 1.510(8) . ? 
C2C C3C 1.513(8) . ? 
O1D C1D 1.252(10) . ? 
O2D C1D 1.258(10) . ? 
C1D C2D 1.527(12) . ? 
C2D C4D 1.509(8) . ? 
C2D C3D 1.511(8) . ? 
C2D C5D 1.516(8) . ? 
O1E C1E 1.262(10) . ? 
O2E C1E 1.249(10) . ? 
C1E C2E 1.529(12) . ? 
C2E C3E 1.512(8) . ? 
C2E C4E 1.509(8) . ? 
C2E C5E 1.511(8) . ? 
C1S Cl1S 1.86(3) 2 ? 
C1S Cl1S 1.86(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 
O1 Gd1 O2E 79.8(4) . . ? 
O1 Gd1 O2B 80.4(4) . . ? 
O2E Gd1 O2B 136.7(4) . . ? 
O1 Gd1 O1M 152.1(4) . . ? 
O2E Gd1 O1M 90.7(4) . . ? 
O2B Gd1 O1M 89.2(4) . . ? 
O1 Gd1 O1A 76.6(3) . . ? 
O2E Gd1 O1A 69.2(4) . . ? 
O2B Gd1 O1A 68.9(4) . . ? 
O1M Gd1 O1A 75.5(4) . . ? 
O1 Gd1 O2D 71.4(3) . . ? 
O2E Gd1 O2D 70.8(4) . . ? 
O2B Gd1 O2D 135.9(3) . . ? 
O1M Gd1 O2D 130.1(4) . . ? 
O1A Gd1 O2D 132.1(4) . . ? 
O1 Gd1 O1C 120.7(4) . . ? 
O2E Gd1 O1C 146.9(4) . . ? 
O2B Gd1 O1C 75.5(4) . . ? 
O1M Gd1 O1C 80.8(4) . . ? 
O1A Gd1 O1C 137.0(4) . . ? 
O2D Gd1 O1C 90.4(4) . . ? 
O1 Gd1 O2C 69.1(3) . . ? 
O2E Gd1 O2C 135.0(3) . . ? 
O2B Gd1 O2C 69.7(4) . . ? 
O1M Gd1 O2C 131.0(4) . . ? 
O1A Gd1 O2C 129.5(4) . . ? 
O2D Gd1 O2C 68.9(4) . . ? 
O1C Gd1 O2C 51.8(3) . . ? 
O1 Gd1 O1D 122.7(3) . . ? 
O2E Gd1 O1D 75.3(4) . . ? 
O2B Gd1 O1D 146.5(4) . . ? 
O1M Gd1 O1D 79.0(4) . . ? 
O1A Gd1 O1D 135.4(4) . . ? 
O2D Gd1 O1D 51.9(2) . . ? 
O1C Gd1 O1D 71.7(4) . . ? 
O2C Gd1 O1D 94.7(4) . . ? 
O1 Gd1 C1D 97.3(3) . . ? 
O2E Gd1 C1D 72.3(4) . . ? 
O2B Gd1 C1D 148.5(5) . . ? 
O1M Gd1 C1D 104.7(4) . . ? 
O1A Gd1 C1D 141.5(5) . . ? 
O2D Gd1 C1D 26.1(2) . . ? 
O1C Gd1 C1D 79.0(4) . . ? 
O2C Gd1 C1D 80.1(4) . . ? 
O1D Gd1 C1D 25.9(2) . . ? 
O1 Gd1 C1C 94.8(4) . . ? 
O2E Gd1 C1C 150.8(4) . . ? 
O2B Gd1 C1C 68.8(5) . . ? 
O1M Gd1 C1C 105.5(4) . . ? 
O1A Gd1 C1C 137.7(5) . . ? 
O2D Gd1 C1C 80.3(4) . . ? 
O1C Gd1 C1C 25.9(2) . . ? 
O2C Gd1 C1C 26.0(2) . . ? 
O1D Gd1 C1C 84.1(4) . . ? 
C1D Gd1 C1C 80.1(5) . . ? 
O1 Gd1 Mn1 31.0(3) . 7 ? 
O2E Gd1 Mn1 109.5(3) . 7 ? 
O2B Gd1 Mn1 64.5(2) . 7 ? 
O1M Gd1 Mn1 153.7(3) . 7 ? 
O1A Gd1 Mn1 95.5(3) . 7 ? 
O2D Gd1 Mn1 74.2(2) . 7 ? 
O1C Gd1 Mn1 90.2(2) . 7 ? 
O2C Gd1 Mn1 39.9(2) . 7 ? 
O1D Gd1 Mn1 121.7(2) . 7 ? 
C1D Gd1 Mn1 97.6(3) . 7 ? 
C1C Gd1 Mn1 64.5(2) . 7 ? 
O1 Mn1 O1 81.4(5) 7 . ? 
O1 Mn1 O1B 93.8(5) 7 7 ? 
O1 Mn1 O1B 172.9(5) . 7 ? 
O1 Mn1 O1E 176.0(5) 7 . ? 
O1 Mn1 O1E 95.9(5) . . ? 
O1B Mn1 O1E 89.1(5) 7 . ? 
O1 Mn1 O2C 85.3(4) 7 7 ? 
O1 Mn1 O2C 93.8(4) . 7 ? 
O1B Mn1 O2C 91.0(5) 7 7 ? 
O1E Mn1 O2C 91.9(4) . 7 ? 
O1 Mn1 O2D 95.5(5) 7 . ? 
O1 Mn1 O2D 84.5(4) . . ? 
O1B Mn1 O2D 90.7(4) 7 . ? 
O1E Mn1 O2D 87.2(4) . . ? 
O2C Mn1 O2D 178.0(4) 7 . ? 
O1 Mn1 Mn1 41.0(3) 7 7 ? 
O1 Mn1 Mn1 40.4(3) . 7 ? 
O1B Mn1 Mn1 134.6(4) 7 7 ? 
O1E Mn1 Mn1 136.2(4) . 7 ? 
O2C Mn1 Mn1 89.4(3) 7 7 ? 
O2D Mn1 Mn1 90.0(3) . 7 ? 
O1 Mn1 Gd1 40.6(3) 7 7 ? 
O1 Mn1 Gd1 97.4(3) . 7 ? 
O1B Mn1 Gd1 82.1(3) 7 7 ? 
O1E Mn1 Gd1 137.4(3) . 7 ? 
O2C Mn1 Gd1 47.0(3) 7 7 ? 
O2D Mn1 Gd1 134.2(3) . 7 ? 
Mn1 Mn1 Gd1 65.68(9) 7 7 ? 
O1 Mn1 Gd1 97.7(4) 7 . ? 
O1 Mn1 Gd1 40.7(3) . . ? 
O1B Mn1 Gd1 135.8(3) 7 . ? 
O1E Mn1 Gd1 82.0(3) . . ? 
O2C Mn1 Gd1 132.2(3) 7 . ? 
O2D Mn1 Gd1 45.9(2) . . ? 
Mn1 Mn1 Gd1 65.47(10) 7 . ? 
Gd1 Mn1 Gd1 131.14(8) 7 . ? 
Mn1 O1 Mn1 98.6(5) 7 . ? 
Mn1 O1 Gd1 108.4(5) 7 . ? 
Mn1 O1 Gd1 107.8(5) . . ? 
C1M O1M Gd1 120.9(12) . . ? 
C1A O1A Gd1 133.5(8) . . ? 
O1A C1A O2A 123.7(10) . . ? 
O1A C1A C2A 119.4(9) . . ? 
O2A C1A C2A 116.2(9) . . ? 
C5A C2A C4A 109.7(9) . . ? 
C5A C2A C3A 109.3(9) . . ? 
C4A C2A C3A 108.9(9) . . ? 
C5A C2A C1A 108.9(9) . . ? 
C4A C2A C1A 111.1(9) . . ? 
C3A C2A C1A 108.9(10) . . ? 
C1B O1B Mn1 129.9(9) . 7 ? 
C1B O2B Gd1 136.3(8) . . ? 
O2B C1B O1B 124.1(10) . . ? 
O2B C1B C2B 117.8(9) . . ? 
O1B C1B C2B 117.8(9) . . ? 
C3B C2B C5B 109.3(9) . . ? 
C3B C2B C4B 109.1(9) . . ? 
C5B C2B C4B 109.7(9) . . ? 
C3B C2B C1B 110.8(9) . . ? 
C5B C2B C1B 108.0(9) . . ? 
C4B C2B C1B 110.1(9) . . ? 
C1C O1C Gd1 92.8(7) . . ? 
C1C O2C Mn1 156.9(11) . 7 ? 
C1C O2C Gd1 91.5(7) . . ? 
Mn1 O2C Gd1 93.1(3) 7 . ? 
O1C C1C O2C 123.4(11) . . ? 
O1C C1C C2C 119.7(9) . . ? 
O2C C1C C2C 116.8(9) . . ? 
O1C C1C Gd1 61.3(7) . . ? 
O2C C1C Gd1 62.5(6) . . ? 
C2C C1C Gd1 175.6(10) . . ? 
C4C C2C C5C 109.7(9) . . ? 
C4C C2C C3C 109.0(9) . . ? 
C5C C2C C3C 109.4(9) . . ? 
C4C C2C C1C 111.7(9) . . ? 
C5C C2C C1C 107.6(9) . . ? 
C3C C2C C1C 109.4(9) . . ? 
C1D O1D Gd1 91.8(7) . . ? 
C1D O2D Mn1 161.0(12) . . ? 
C1D O2D Gd1 93.4(7) . . ? 
Mn1 O2D Gd1 92.7(3) . . ? 
O1D C1D O2D 122.6(10) . . ? 
O1D C1D C2D 120.1(9) . . ? 
O2D C1D C2D 117.4(9) . . ? 
O1D C1D Gd1 62.2(6) . . ? 
O2D C1D Gd1 60.5(6) . . ? 
C2D C1D Gd1 174.5(9) . . ? 
C4D C2D C3D 110.2(9) . . ? 
C4D C2D C5D 108.9(9) . . ? 
C3D C2D C5D 108.7(9) . . ? 
C4D C2D C1D 112.6(9) . . ? 
C3D C2D C1D 109.0(9) . . ? 
C5D C2D C1D 107.4(9) . . ? 
C1E O1E Mn1 130.7(9) . . ? 
C1E O2E Gd1 138.3(8) . . ? 
O2E C1E O1E 123.0(10) . . ? 
O2E C1E C2E 120.0(9) . . ? 
O1E C1E C2E 116.9(9) . . ? 
C3E C2E C4E 109.0(8) . . ? 
C3E C2E C5E 109.8(8) . . ? 
C4E C2E C5E 109.3(9) . . ? 
C3E C2E C1E 110.1(9) . . ? 
C4E C2E C1E 111.0(9) . . ? 
C5E C2E C1E 107.7(9) . . ? 
Cl1S C1S Cl1S 102(3) 2 . ? 
  
_diffrn_measured_fraction_theta_max    0.475 
_diffrn_reflns_theta_full              22.50 
_diffrn_measured_fraction_theta_full   0.475 
_refine_diff_density_max    1.010 
_refine_diff_density_min   -1.046 
_refine_diff_density_rms    0.206 


 
data_dymm88 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          [Dy2Mn2(tma)8(Htma)2O2MeOH)2]CH2Cl2 
_chemical_formula_sum 
 'C53 H102 Cl2 Dy2 Mn2 O24' 
_chemical_formula_weight          1629.13 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'   0.3368   0.7283 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Dy'  'Dy'  -0.1892   4.4098 
 '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' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    I2/a 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y, -z' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y, z' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x, -y+1/2, z+1/2' 
  
_cell_length_a                    22.641(9) 
_cell_length_b                    13.418(4) 
_cell_length_c                    24.024(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.15(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      6935(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     200(2) 
_cell_measurement_reflns_used     52 
_cell_measurement_theta_min       10 
_cell_measurement_theta_max       15 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             Orange 
_exptl_crystal_size_max           0.27 
_exptl_crystal_size_mid           0.19 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.560 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3312 
_exptl_absorpt_coefficient_mu     2.633 
_exptl_absorpt_correction_type    Psi-scans 
_exptl_absorpt_correction_T_min   0.251 
_exptl_absorpt_correction_T_max   0.289 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       200(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   ? 
_diffrn_measurement_method        'Omega-theta with learnt profile (Clegg)' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         2 
_diffrn_reflns_number             9726 
_diffrn_reflns_av_R_equivalents   0.0349 
_diffrn_reflns_av_sigmaI/netI     0.0449 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        26 
_diffrn_reflns_limit_k_min        -2 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -2 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          2.73 
_diffrn_reflns_theta_max          25.10 
_reflns_number_total              6135 
_reflns_number_gt                 5010 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Stoe DIF4' 
_computing_cell_refinement        'Stoe DIF4' 
_computing_data_reduction         'Stoe REDU4' 
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     SHELXTL 
_computing_publication_material   ? 
  
_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_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+26.4775P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      'Isostructural with Gd analogue' 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    Geometric 
_refine_ls_hydrogen_treatment     Riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6135 
_refine_ls_number_parameters      375 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0476 
_refine_ls_R_factor_gt            0.0327 
_refine_ls_wR_factor_ref          0.0687 
_refine_ls_wR_factor_gt           0.0619 
_refine_ls_goodness_of_fit_ref    1.042 
_refine_ls_restrained_S_all       1.042 
_refine_ls_shift/su_max           0.009 
_refine_ls_shift/su_mean          0.001 
  
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 
Dy1 Dy 0.218854(9) 0.301918(16) 0.116821(9) 0.01818(7) Uani 1 d . . . 
Mn1 Mn 0.26727(3) 0.15112(5) 0.23884(3) 0.01717(15) Uani 1 d . . . 
O1 O 0.20505(11) 0.2470(2) 0.20391(11) 0.0156(6) Uani 1 d . . . 
O1M O 0.18042(14) 0.3361(2) 0.01494(13) 0.0286(8) Uani 1 d . . . 
H1M1 H 0.2170 0.3509 0.0020 0.034 Uiso 0.50 calc PR . . 
H1M2 H 0.1622 0.2733 -0.0046 0.034 Uiso 0.50 calc PR . . 
C1M C 0.1358(3) 0.4131(4) -0.0086(2) 0.0426(14) Uani 1 d . . . 
H1M3 H 0.1261 0.4152 -0.0513 0.064 Uiso 1 calc R . . 
H1M4 H 0.1529 0.4775 0.0081 0.064 Uiso 1 calc R . . 
H1M5 H 0.0977 0.3993 0.0014 0.064 Uiso 1 calc R . . 
O1A O 0.10710(13) 0.2578(3) 0.08721(14) 0.0307(8) Uani 1 d . . . 
O2A O 0.09201(14) 0.1966(3) 0.16746(14) 0.0394(9) Uani 1 d . . . 
H2A H 0.1276 0.2103 0.1836 0.047 Uiso 1 d R . . 
C1A C 0.0735(2) 0.2185(4) 0.1121(2) 0.0262(11) Uani 1 d . . . 
C2A C 0.0073(2) 0.1882(4) 0.0799(2) 0.0346(12) Uani 1 d . . . 
C3A C 0.0093(3) 0.0762(5) 0.0691(4) 0.079(3) Uani 1 d . . . 
H3A1 H 0.0249 0.0414 0.1067 0.118 Uiso 1 calc R . . 
H3A2 H 0.0370 0.0631 0.0456 0.118 Uiso 1 calc R . . 
H3A3 H -0.0326 0.0523 0.0480 0.118 Uiso 1 calc R . . 
C4A C -0.0164(3) 0.2433(7) 0.0231(3) 0.084(3) Uani 1 d . . . 
H4A1 H -0.0593 0.2229 0.0029 0.126 Uiso 1 calc R . . 
H4A2 H 0.0098 0.2281 -0.0014 0.126 Uiso 1 calc R . . 
H4A3 H -0.0153 0.3151 0.0309 0.126 Uiso 1 calc R . . 
C5A C -0.0346(2) 0.2048(5) 0.1176(3) 0.0516(16) Uani 1 d . . . 
H5A1 H -0.0182 0.1680 0.1545 0.077 Uiso 1 calc R . . 
H5A2 H -0.0766 0.1811 0.0967 0.077 Uiso 1 calc R . . 
H5A3 H -0.0361 0.2761 0.1260 0.077 Uiso 1 calc R . . 
O1B O 0.16263(13) 0.4369(2) 0.22578(13) 0.0260(7) Uani 1 d . . . 
O2B O 0.15816(14) 0.4357(3) 0.13152(14) 0.0295(8) Uani 1 d . . . 
C1B C 0.1410(2) 0.4668(3) 0.1728(2) 0.0244(10) Uani 1 d . . . 
C2B C 0.0902(2) 0.5466(4) 0.1606(2) 0.0308(11) Uani 1 d . . . 
C3B C 0.0796(4) 0.5930(6) 0.1015(3) 0.093(3) Uani 1 d . . . 
H3B1 H 0.1179 0.6251 0.1001 0.139 Uiso 1 calc R . . 
H3B2 H 0.0464 0.6428 0.0945 0.139 Uiso 1 calc R . . 
H3B3 H 0.0674 0.5413 0.0713 0.139 Uiso 1 calc R . . 
C4B C 0.0319(3) 0.4963(5) 0.1645(4) 0.075(2) Uani 1 d . . . 
H4B1 H 0.0399 0.4667 0.2035 0.112 Uiso 1 calc R . . 
H4B2 H 0.0193 0.4440 0.1347 0.112 Uiso 1 calc R . . 
H4B3 H -0.0015 0.5457 0.1580 0.112 Uiso 1 calc R . . 
C5B C 0.1090(3) 0.6264(5) 0.2082(3) 0.072(2) Uani 1 d . . . 
H5B1 H 0.1157 0.5955 0.2467 0.108 Uiso 1 calc R . . 
H5B2 H 0.0759 0.6763 0.2014 0.108 Uiso 1 calc R . . 
H5B3 H 0.1475 0.6587 0.2072 0.108 Uiso 1 calc R . . 
O1C O 0.28021(15) 0.4527(3) 0.11434(14) 0.0324(8) Uani 1 d . . . 
O2C O 0.28124(13) 0.4053(2) 0.20120(13) 0.0239(7) Uani 1 d . . . 
C1C C 0.29646(19) 0.4676(4) 0.16847(19) 0.0234(10) Uani 1 d . . . 
C2C C 0.3322(2) 0.5605(4) 0.1959(2) 0.0316(12) Uani 1 d . . . 
C3C C 0.3836(2) 0.5309(4) 0.2514(2) 0.0430(14) Uani 1 d . . . 
H3C1 H 0.4069 0.5904 0.2694 0.064 Uiso 1 calc R . . 
H3C2 H 0.4117 0.4836 0.2415 0.064 Uiso 1 calc R . . 
H3C3 H 0.3652 0.4996 0.2790 0.064 Uiso 1 calc R . . 
C4C C 0.3597(3) 0.6127(5) 0.1535(3) 0.0603(19) Uani 1 d . . . 
H4C1 H 0.3825 0.6722 0.1722 0.090 Uiso 1 calc R . . 
H4C2 H 0.3262 0.6322 0.1182 0.090 Uiso 1 calc R . . 
H4C3 H 0.3882 0.5673 0.1426 0.090 Uiso 1 calc R . . 
C5C C 0.2850(3) 0.6290(4) 0.2115(3) 0.0486(15) Uani 1 d . . . 
H5C1 H 0.3059 0.6904 0.2295 0.073 Uiso 1 calc R . . 
H5C2 H 0.2680 0.5947 0.2392 0.073 Uiso 1 calc R . . 
H5C3 H 0.2512 0.6455 0.1759 0.073 Uiso 1 calc R . . 
O1D O 0.30814(14) 0.2499(3) 0.08411(13) 0.0296(8) Uani 1 d . . . 
O2D O 0.31343(13) 0.2151(2) 0.17420(13) 0.0239(7) Uani 1 d . . . 
C1D C 0.33862(19) 0.2159(3) 0.1343(2) 0.0230(10) Uani 1 d . . . 
C2D C 0.4048(2) 0.1781(4) 0.1476(2) 0.0284(11) Uani 1 d . . . 
C3D C 0.4433(2) 0.2239(5) 0.2054(3) 0.0577(19) Uani 1 d . . . 
H3D1 H 0.4245 0.2074 0.2359 0.087 Uiso 1 calc R . . 
H3D2 H 0.4444 0.2965 0.2012 0.087 Uiso 1 calc R . . 
H3D3 H 0.4857 0.1974 0.2163 0.087 Uiso 1 calc R . . 
C4D C 0.4321(2) 0.2017(5) 0.0991(3) 0.0571(18) Uani 1 d . . . 
H4D1 H 0.4747 0.1759 0.1096 0.086 Uiso 1 calc R . . 
H4D2 H 0.4325 0.2740 0.0936 0.086 Uiso 1 calc R . . 
H4D3 H 0.4068 0.1703 0.0626 0.086 Uiso 1 calc R . . 
C5D C 0.4031(3) 0.0654(5) 0.1548(3) 0.0569(18) Uani 1 d . . . 
H5D1 H 0.3855 0.0495 0.1862 0.085 Uiso 1 calc R . . 
H5D2 H 0.4453 0.0386 0.1646 0.085 Uiso 1 calc R . . 
H5D3 H 0.3772 0.0355 0.1180 0.085 Uiso 1 calc R . . 
O1E O 0.23331(14) 0.0469(2) 0.18126(13) 0.0254(7) Uani 1 d . . . 
O2E O 0.20445(15) 0.1314(2) 0.09655(14) 0.0281(8) Uani 1 d . . . 
C1E C 0.21318(19) 0.0524(4) 0.1250(2) 0.0246(11) Uani 1 d . . . 
C2E C 0.2012(2) -0.0477(4) 0.0929(2) 0.0293(11) Uani 1 d . . . 
C3E C 0.1729(3) -0.0305(4) 0.0275(2) 0.0407(14) Uani 1 d . . . 
H3E1 H 0.2012 0.0101 0.0133 0.061 Uiso 1 calc R . . 
H3E2 H 0.1331 0.0043 0.0199 0.061 Uiso 1 calc R . . 
H3E3 H 0.1661 -0.0948 0.0071 0.061 Uiso 1 calc R . . 
C4E C 0.1574(3) -0.1106(4) 0.1149(3) 0.0495(16) Uani 1 d . . . 
H4E1 H 0.1758 -0.1218 0.1571 0.074 Uiso 1 calc R . . 
H4E2 H 0.1506 -0.1749 0.0945 0.074 Uiso 1 calc R . . 
H4E3 H 0.1176 -0.0759 0.1073 0.074 Uiso 1 calc R . . 
C5E C 0.2639(3) -0.1020(4) 0.1059(3) 0.0520(16) Uani 1 d . . . 
H5E1 H 0.2816 -0.1127 0.1482 0.078 Uiso 1 calc R . . 
H5E2 H 0.2925 -0.0615 0.0920 0.078 Uiso 1 calc R . . 
H5E3 H 0.2575 -0.1665 0.0857 0.078 Uiso 1 calc R . . 
C1S C 0.2500 0.5970(6) 0.0000 0.051(2) Uani 1 d S . . 
H1S1 H 0.2343 0.5551 -0.0344 0.061 Uiso 1 d R . . 
Cl1S Cl 0.18852(9) 0.67193(13) 0.00677(8) 0.0693(5) 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 
Dy1 0.02083(10) 0.01778(11) 0.01667(10) 0.00058(10) 0.00693(8) -0.00023(10) 
Mn1 0.0205(3) 0.0153(3) 0.0155(3) -0.0002(3) 0.0053(3) 0.0006(3) 
O1 0.0135(13) 0.0168(16) 0.0157(14) -0.0009(13) 0.0033(11) -0.0006(12) 
O1M 0.0315(17) 0.031(2) 0.0230(17) 0.0020(15) 0.0082(14) 0.0044(15) 
C1M 0.061(4) 0.037(3) 0.029(3) 0.008(3) 0.013(3) 0.012(3) 
O1A 0.0233(16) 0.039(2) 0.0291(18) 0.0045(17) 0.0069(14) -0.0035(16) 
O2A 0.0227(15) 0.065(3) 0.0276(18) 0.008(2) 0.0037(14) -0.0141(19) 
C1A 0.026(2) 0.025(3) 0.029(3) -0.004(2) 0.010(2) 0.002(2) 
C2A 0.023(2) 0.046(3) 0.034(3) -0.006(3) 0.007(2) -0.009(2) 
C3A 0.042(4) 0.067(5) 0.119(7) -0.054(5) 0.014(4) -0.022(4) 
C4A 0.034(3) 0.157(8) 0.045(4) 0.035(5) -0.009(3) -0.016(4) 
C5A 0.026(2) 0.073(5) 0.058(4) -0.015(4) 0.017(3) -0.008(3) 
O1B 0.0296(16) 0.0259(19) 0.0242(17) 0.0026(15) 0.0106(14) 0.0108(15) 
O2B 0.0329(17) 0.028(2) 0.0280(18) 0.0014(16) 0.0106(15) 0.0098(16) 
C1B 0.025(2) 0.017(3) 0.032(3) 0.001(2) 0.011(2) 0.001(2) 
C2B 0.035(3) 0.025(3) 0.034(3) 0.007(2) 0.012(2) 0.014(2) 
C3B 0.116(6) 0.106(7) 0.070(5) 0.050(5) 0.050(5) 0.084(6) 
C4B 0.032(3) 0.053(4) 0.139(7) 0.027(5) 0.026(4) 0.014(3) 
C5B 0.061(4) 0.045(4) 0.095(6) -0.019(4) 0.000(4) 0.023(4) 
O1C 0.046(2) 0.027(2) 0.0302(19) -0.0009(16) 0.0206(16) -0.0120(17) 
O2C 0.0258(16) 0.0201(18) 0.0260(17) 0.0047(15) 0.0084(14) -0.0042(14) 
C1C 0.022(2) 0.030(3) 0.021(2) -0.001(2) 0.0116(19) -0.004(2) 
C2C 0.039(3) 0.028(3) 0.029(3) -0.002(2) 0.013(2) -0.014(2) 
C3C 0.041(3) 0.036(3) 0.049(3) -0.004(3) 0.009(3) -0.012(3) 
C4C 0.084(5) 0.049(4) 0.052(4) -0.005(3) 0.028(3) -0.047(4) 
C5C 0.063(4) 0.022(3) 0.056(4) -0.007(3) 0.012(3) -0.005(3) 
O1D 0.0304(17) 0.037(2) 0.0248(18) 0.0066(16) 0.0131(14) 0.0047(16) 
O2D 0.0241(15) 0.030(2) 0.0221(16) 0.0028(15) 0.0133(13) 0.0013(14) 
C1D 0.023(2) 0.020(3) 0.029(3) -0.005(2) 0.011(2) -0.006(2) 
C2D 0.026(2) 0.030(3) 0.032(3) 0.004(2) 0.012(2) 0.004(2) 
C3D 0.031(3) 0.079(5) 0.059(4) -0.016(4) 0.009(3) -0.004(3) 
C4D 0.044(3) 0.081(5) 0.060(4) 0.024(4) 0.036(3) 0.024(4) 
C5D 0.058(4) 0.046(4) 0.079(5) 0.014(4) 0.037(4) 0.017(3) 
O1E 0.0381(17) 0.0178(17) 0.0211(17) -0.0039(14) 0.0103(14) -0.0037(15) 
O2E 0.0403(19) 0.0197(19) 0.0235(17) -0.0039(15) 0.0088(15) -0.0044(15) 
C1E 0.021(2) 0.027(3) 0.025(3) -0.005(2) 0.0074(19) -0.003(2) 
C2E 0.035(3) 0.024(3) 0.027(3) -0.006(2) 0.008(2) -0.005(2) 
C3E 0.054(3) 0.034(3) 0.033(3) -0.012(3) 0.012(3) -0.004(3) 
C4E 0.077(4) 0.032(3) 0.044(3) -0.012(3) 0.025(3) -0.027(3) 
C5E 0.056(4) 0.036(4) 0.057(4) -0.018(3) 0.008(3) 0.012(3) 
C1S 0.075(6) 0.035(5) 0.042(5) 0.000 0.019(4) 0.000 
Cl1S 0.0844(12) 0.0502(11) 0.0811(12) -0.0168(9) 0.0371(10) 0.0047(9) 
  
_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 
Dy1 O1 2.329(3) . ? 
Dy1 O2E 2.341(3) . ? 
Dy1 O2B 2.353(3) . ? 
Dy1 O1M 2.373(3) . ? 
Dy1 O2D 2.450(3) . ? 
Dy1 O1C 2.465(3) . ? 
Dy1 O1A 2.477(3) . ? 
Dy1 O1D 2.486(3) . ? 
Dy1 O2C 2.499(3) . ? 
Dy1 C1D 2.855(4) . ? 
Dy1 C1C 2.865(5) . ? 
Dy1 Mn1 3.4412(13) 7 ? 
Mn1 O1 1.899(3) . ? 
Mn1 O1 1.902(3) 7 ? 
Mn1 O1B 1.949(3) 7 ? 
Mn1 O1E 1.948(3) . ? 
Mn1 O2C 2.200(3) 7 ? 
Mn1 O2D 2.292(3) . ? 
Mn1 Mn1 2.8637(16) 7 ? 
Mn1 Dy1 3.4412(13) 7 ? 
O1 Mn1 1.902(3) 7 ? 
O1M C1M 1.433(6) . ? 
O1A C1A 1.224(5) . ? 
O2A C1A 1.298(5) . ? 
C1A C2A 1.513(6) . ? 
C2A C4A 1.496(8) . ? 
C2A C5A 1.520(7) . ? 
C2A C3A 1.527(8) . ? 
O1B C1B 1.276(5) . ? 
O1B Mn1 1.949(3) 7 ? 
O2B C1B 1.245(5) . ? 
C1B C2B 1.532(6) . ? 
C2B C3B 1.500(8) . ? 
C2B C4B 1.512(7) . ? 
C2B C5B 1.527(8) . ? 
O1C C1C 1.252(5) . ? 
O2C C1C 1.266(5) . ? 
O2C Mn1 2.200(3) 7 ? 
C1C C2C 1.520(6) . ? 
C2C C4C 1.521(7) . ? 
C2C C3C 1.524(7) . ? 
C2C C5C 1.542(7) . ? 
O1D C1D 1.273(5) . ? 
O2D C1D 1.259(5) . ? 
C1D C2D 1.518(6) . ? 
C2D C4D 1.512(6) . ? 
C2D C3D 1.521(7) . ? 
C2D C5D 1.525(8) . ? 
O1E C1E 1.287(5) . ? 
O2E C1E 1.243(6) . ? 
C1E C2E 1.531(7) . ? 
C2E C4E 1.517(7) . ? 
C2E C3E 1.519(7) . ? 
C2E C5E 1.537(7) . ? 
C1S Cl1S 1.765(5) 2 ? 
C1S Cl1S 1.765(5) . ? 
  
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 
O1 Dy1 O2E 80.14(11) . . ? 
O1 Dy1 O2B 81.86(11) . . ? 
O2E Dy1 O2B 136.62(11) . . ? 
O1 Dy1 O1M 151.51(10) . . ? 
O2E Dy1 O1M 89.54(11) . . ? 
O2B Dy1 O1M 87.92(11) . . ? 
O1 Dy1 O2D 71.49(9) . . ? 
O2E Dy1 O2D 72.12(11) . . ? 
O2B Dy1 O2D 136.64(10) . . ? 
O1M Dy1 O2D 130.36(10) . . ? 
O1 Dy1 O1C 121.04(10) . . ? 
O2E Dy1 O1C 147.15(11) . . ? 
O2B Dy1 O1C 74.78(11) . . ? 
O1M Dy1 O1C 81.06(11) . . ? 
O2D Dy1 O1C 90.20(11) . . ? 
O1 Dy1 O1A 76.79(10) . . ? 
O2E Dy1 O1A 69.08(11) . . ? 
O2B Dy1 O1A 68.51(12) . . ? 
O1M Dy1 O1A 74.73(11) . . ? 
O2D Dy1 O1A 133.09(11) . . ? 
O1C Dy1 O1A 136.23(11) . . ? 
O1 Dy1 O1D 123.02(10) . . ? 
O2E Dy1 O1D 74.58(11) . . ? 
O2B Dy1 O1D 146.30(11) . . ? 
O1M Dy1 O1D 78.54(10) . . ? 
O2D Dy1 O1D 52.43(10) . . ? 
O1C Dy1 O1D 72.71(11) . . ? 
O1A Dy1 O1D 134.46(11) . . ? 
O1 Dy1 O2C 69.34(10) . . ? 
O2E Dy1 O2C 135.92(11) . . ? 
O2B Dy1 O2C 70.35(11) . . ? 
O1M Dy1 O2C 131.46(11) . . ? 
O2D Dy1 O2C 68.51(10) . . ? 
O1C Dy1 O2C 51.95(10) . . ? 
O1A Dy1 O2C 129.37(10) . . ? 
O1D Dy1 O2C 95.88(10) . . ? 
O1 Dy1 C1D 97.30(11) . . ? 
O2E Dy1 C1D 72.54(12) . . ? 
O2B Dy1 C1D 149.15(12) . . ? 
O1M Dy1 C1D 104.84(12) . . ? 
O2D Dy1 C1D 26.05(11) . . ? 
O1C Dy1 C1D 79.55(12) . . ? 
O1A Dy1 C1D 141.61(12) . . ? 
O1D Dy1 C1D 26.43(11) . . ? 
O2C Dy1 C1D 80.46(11) . . ? 
O1 Dy1 C1C 95.29(11) . . ? 
O2E Dy1 C1C 151.08(12) . . ? 
O2B Dy1 C1C 69.59(12) . . ? 
O1M Dy1 C1C 105.96(12) . . ? 
O2D Dy1 C1C 79.32(12) . . ? 
O1C Dy1 C1C 25.80(11) . . ? 
O1A Dy1 C1C 138.04(12) . . ? 
O1D Dy1 C1C 84.57(12) . . ? 
O2C Dy1 C1C 26.18(11) . . ? 
C1D Dy1 C1C 79.84(13) . . ? 
O1 Dy1 Mn1 31.62(7) . 7 ? 
O2E Dy1 Mn1 110.59(8) . 7 ? 
O2B Dy1 Mn1 65.38(8) . 7 ? 
O1M Dy1 Mn1 153.25(8) . 7 ? 
O2D Dy1 Mn1 74.38(7) . 7 ? 
O1C Dy1 Mn1 89.94(8) . 7 ? 
O1A Dy1 Mn1 95.60(8) . 7 ? 
O1D Dy1 Mn1 122.82(8) . 7 ? 
O2C Dy1 Mn1 39.64(7) . 7 ? 
C1D Dy1 Mn1 98.13(10) . 7 ? 
C1C Dy1 Mn1 64.56(9) . 7 ? 
O1 Mn1 O1 82.22(12) . 7 ? 
O1 Mn1 O1B 174.09(13) . 7 ? 
O1 Mn1 O1B 94.60(13) 7 7 ? 
O1 Mn1 O1E 95.62(13) . . ? 
O1 Mn1 O1E 175.97(12) 7 . ? 
O1B Mn1 O1E 87.84(14) 7 . ? 
O1 Mn1 O2C 93.99(11) . 7 ? 
O1 Mn1 O2C 83.86(12) 7 7 ? 
O1B Mn1 O2C 90.60(12) 7 7 ? 
O1E Mn1 O2C 92.91(12) . 7 ? 
O1 Mn1 O2D 83.05(11) . . ? 
O1 Mn1 O2D 95.96(12) 7 . ? 
O1B Mn1 O2D 92.36(12) 7 . ? 
O1E Mn1 O2D 87.14(12) . . ? 
O2C Mn1 O2D 177.03(11) 7 . ? 
O1 Mn1 Mn1 41.14(9) . 7 ? 
O1 Mn1 Mn1 41.08(8) 7 7 ? 
O1B Mn1 Mn1 135.48(10) 7 7 ? 
O1E Mn1 Mn1 136.67(10) . 7 ? 
O2C Mn1 Mn1 88.58(9) 7 7 ? 
O2D Mn1 Mn1 89.35(9) . 7 ? 
O1 Mn1 Dy1 98.25(9) . 7 ? 
O1 Mn1 Dy1 39.95(8) 7 7 ? 
O1B Mn1 Dy1 82.25(9) 7 7 ? 
O1E Mn1 Dy1 137.62(9) . 7 ? 
O2C Mn1 Dy1 46.43(8) 7 7 ? 
O2D Mn1 Dy1 134.15(8) . 7 ? 
Mn1 Mn1 Dy1 65.55(2) 7 7 ? 
O1 Mn1 Dy1 39.75(8) . . ? 
O1 Mn1 Dy1 97.99(9) 7 . ? 
O1B Mn1 Dy1 136.61(9) 7 . ? 
O1E Mn1 Dy1 82.35(10) . . ? 
O2C Mn1 Dy1 131.86(8) 7 . ? 
O2D Mn1 Dy1 45.20(7) . . ? 
Mn1 Mn1 Dy1 65.32(3) 7 . ? 
Dy1 Mn1 Dy1 130.87(3) 7 . ? 
Mn1 O1 Mn1 97.78(12) . 7 ? 
Mn1 O1 Dy1 108.82(12) . . ? 
Mn1 O1 Dy1 108.43(13) 7 . ? 
C1M O1M Dy1 122.2(3) . . ? 
C1A O1A Dy1 134.2(3) . . ? 
O1A C1A O2A 123.1(4) . . ? 
O1A C1A C2A 122.3(4) . . ? 
O2A C1A C2A 114.5(4) . . ? 
C4A C2A C1A 110.5(4) . . ? 
C4A C2A C5A 111.0(5) . . ? 
C1A C2A C5A 111.0(4) . . ? 
C4A C2A C3A 110.7(6) . . ? 
C1A C2A C3A 105.9(4) . . ? 
C5A C2A C3A 107.7(5) . . ? 
C1B O1B Mn1 129.2(3) . 7 ? 
C1B O2B Dy1 135.8(3) . . ? 
O2B C1B O1B 124.9(4) . . ? 
O2B C1B C2B 118.9(4) . . ? 
O1B C1B C2B 116.2(4) . . ? 
C3B C2B C4B 111.0(6) . . ? 
C3B C2B C5B 110.1(6) . . ? 
C4B C2B C5B 108.2(5) . . ? 
C3B C2B C1B 111.1(4) . . ? 
C4B C2B C1B 107.2(4) . . ? 
C5B C2B C1B 109.2(4) . . ? 
C1C O1C Dy1 95.2(3) . . ? 
C1C O2C Mn1 157.2(3) . 7 ? 
C1C O2C Dy1 93.3(3) . . ? 
Mn1 O2C Dy1 93.93(11) 7 . ? 
O1C C1C O2C 119.4(4) . . ? 
O1C C1C C2C 121.7(4) . . ? 
O2C C1C C2C 118.9(4) . . ? 
O1C C1C Dy1 58.9(2) . . ? 
O2C C1C Dy1 60.6(2) . . ? 
C2C C1C Dy1 174.7(3) . . ? 
C1C C2C C4C 111.1(4) . . ? 
C1C C2C C3C 108.9(4) . . ? 
C4C C2C C3C 110.2(4) . . ? 
C1C C2C C5C 106.2(4) . . ? 
C4C C2C C5C 110.4(5) . . ? 
C3C C2C C5C 109.9(4) . . ? 
C1D O1D Dy1 93.2(2) . . ? 
C1D O2D Mn1 158.4(3) . . ? 
C1D O2D Dy1 95.2(3) . . ? 
Mn1 O2D Dy1 93.22(10) . . ? 
O2D C1D O1D 118.9(4) . . ? 
O2D C1D C2D 119.3(4) . . ? 
O1D C1D C2D 121.8(4) . . ? 
O2D C1D Dy1 58.7(2) . . ? 
O1D C1D Dy1 60.4(2) . . ? 
C2D C1D Dy1 174.6(3) . . ? 
C4D C2D C1D 112.5(4) . . ? 
C4D C2D C3D 111.3(5) . . ? 
C1D C2D C3D 107.7(4) . . ? 
C4D C2D C5D 109.0(5) . . ? 
C1D C2D C5D 107.2(4) . . ? 
C3D C2D C5D 109.0(5) . . ? 
C1E O1E Mn1 129.6(3) . . ? 
C1E O2E Dy1 137.0(3) . . ? 
O2E C1E O1E 124.7(4) . . ? 
O2E C1E C2E 119.9(4) . . ? 
O1E C1E C2E 115.4(4) . . ? 
C4E C2E C3E 109.5(4) . . ? 
C4E C2E C1E 110.2(4) . . ? 
C3E C2E C1E 109.8(4) . . ? 
C4E C2E C5E 109.1(5) . . ? 
C3E C2E C5E 110.4(4) . . ? 
C1E C2E C5E 107.9(4) . . ? 
Cl1S C1S Cl1S 110.5(5) 2 . ? 
  
_diffrn_measured_fraction_theta_max    0.474 
_diffrn_reflns_theta_full              25.10 
_diffrn_measured_fraction_theta_full   0.474 
_refine_diff_density_max    0.574 
_refine_diff_density_min   -0.606 
_refine_diff_density_rms    0.102