# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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data_compound
_database_code_depnum_ccdc_archive 'CCDC 926238'
#TrackingRef 'compound1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_exptl_crystal_recrystallization_method 'slow evaporation of methanol solution'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H40 Gd Mn N6 O14'
_chemical_formula_sum            'C26 H40 Gd Mn N6 O14'
_chemical_formula_weight         872.83
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'
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'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   12.7772(9)
_cell_length_b                   16.9237(11)
_cell_length_c                   15.5766(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.700(3)
_cell_angle_gamma                90.00
_cell_volume                     3364.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9180
_cell_measurement_theta_min      2.3475
_cell_measurement_theta_max      26.3
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1756
_exptl_absorpt_coefficient_mu    2.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2007/2'
_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  'Bruker Apex II CCD on D8'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76763
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         26.43
_reflns_number_total             6907
_reflns_number_gt                5939
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'Shelxs Sheldrick'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_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.
#==============================================================================
The Following Model and Quality ALERTS were generated - (Acta-Mode) <<<
#==============================================================================
Format: alert-number_ALERT_alert-type_alert-level text
430_ALERT_2_B Short Inter D...A Contact O1E .. O4B .. 2.83 Ang.
This appears to be a real short contact.
232_ALERT_2_C Hirshfeld Test Diff (M-X) Gd1 -- O3B .. 6.98 su
232_ALERT_2_C Hirshfeld Test Diff (M-X) Gd1 -- O3D .. 5.35 su
This is common for bonds involving atoms of quite different mass.
911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 10
913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 2
912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 14
Completeness and resolution meet IUCr standards
128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n
This minimises the beta angle and thus correlations.
380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C9A
AFIX 137 was used so orientation is refined.
720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6
760_ALERT_1_G CIF Contains no Torsion Angles ................. ?
793_ALERT_4_G The Model has Chirality at N12A (Verify) .... S
793_ALERT_4_G The Model has Chirality at N20A (Verify) .... R
No action taken
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+5.7060P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6907
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.886047(12) 0.239588(8) 0.999056(9) 0.01866(5) Uani 1 1 d . . .
Mn1 Mn 0.88890(4) 0.37204(3) 0.81134(3) 0.01906(10) Uani 1 1 d . . .
C1A C 1.0390(3) 0.07155(17) 0.9238(2) 0.0254(7) Uani 1 1 d . . .
H1A1 H 1.0641 0.0587 0.8670 0.038 Uiso 1 1 calc R . .
H1A2 H 0.9708 0.0465 0.9307 0.038 Uiso 1 1 calc R . .
H1A3 H 1.0893 0.0521 0.9683 0.038 Uiso 1 1 calc R . .
O2A O 1.02844(17) 0.15637(12) 0.93175(14) 0.0246(5) Uani 1 1 d . . .
C3A C 1.1125(2) 0.20052(18) 0.90566(19) 0.0210(6) Uani 1 1 d . . .
C4A C 1.0863(2) 0.27938(18) 0.88651(18) 0.0196(6) Uani 1 1 d . . .
O5A O 0.98732(16) 0.30327(12) 0.89842(13) 0.0204(4) Uani 1 1 d . . .
C6A C 1.1628(2) 0.32787(18) 0.85427(18) 0.0203(6) Uani 1 1 d . . .
C7A C 1.2639(2) 0.29856(19) 0.84748(19) 0.0226(6) Uani 1 1 d . . .
H7A H 1.3158 0.3321 0.8254 0.027 Uiso 1 1 calc R . .
C8A C 1.2918(2) 0.22184(19) 0.87180(19) 0.0235(7) Uani 1 1 d . . .
C9A C 1.4038(3) 0.1939(2) 0.8674(2) 0.0301(7) Uani 1 1 d . . .
H9A1 H 1.4258 0.1983 0.8082 0.045 Uiso 1 1 calc R . .
H9A2 H 1.4088 0.1386 0.8860 0.045 Uiso 1 1 calc R . .
H9A3 H 1.4494 0.2266 0.9052 0.045 Uiso 1 1 calc R . .
C10A C 1.2132(2) 0.17202(18) 0.89945(19) 0.0217(6) Uani 1 1 d . . .
H10A H 1.2289 0.1187 0.9140 0.026 Uiso 1 1 calc R . .
C11A C 1.1359(2) 0.41018(18) 0.8233(2) 0.0229(6) Uani 1 1 d . . .
H11A H 1.1144 0.4422 0.8727 0.027 Uiso 1 1 calc R . .
H11B H 1.1994 0.4349 0.8009 0.027 Uiso 1 1 calc R . .
N12A N 1.0501(2) 0.41179(15) 0.75460(16) 0.0230(6) Uani 1 1 d . . .
C13A C 1.0426(3) 0.49379(19) 0.7212(2) 0.0317(8) Uani 1 1 d . . .
H13A H 1.1067 0.5070 0.6923 0.048 Uiso 1 1 calc R . .
H13B H 1.0337 0.5304 0.7690 0.048 Uiso 1 1 calc R . .
H13C H 0.9822 0.4981 0.6802 0.048 Uiso 1 1 calc R . .
C14A C 1.0745(3) 0.35688(19) 0.6837(2) 0.0253(7) Uani 1 1 d . . .
H14A H 1.1064 0.3080 0.7080 0.030 Uiso 1 1 calc R . .
H14B H 1.1257 0.3820 0.6465 0.030 Uiso 1 1 calc R . .
C15A C 0.9766(3) 0.3365(2) 0.6308(2) 0.0310(8) Uani 1 1 d . . .
H15A H 0.9492 0.3846 0.6015 0.037 Uiso 1 1 calc R . .
H15B H 0.9940 0.2976 0.5861 0.037 Uiso 1 1 calc R . .
N16A N 0.8943(2) 0.30278(17) 0.68473(17) 0.0271(6) Uani 1 1 d . . .
C17A C 0.9158(3) 0.2187(2) 0.7063(2) 0.0326(8) Uani 1 1 d . . .
H17A H 0.9102 0.1868 0.6538 0.049 Uiso 1 1 calc R . .
H17B H 0.8647 0.2000 0.7467 0.049 Uiso 1 1 calc R . .
H17C H 0.9866 0.2138 0.7328 0.049 Uiso 1 1 calc R . .
C18A C 0.7908(3) 0.3084(2) 0.6364(2) 0.0316(8) Uani 1 1 d . . .
H18A H 0.7429 0.2677 0.6578 0.038 Uiso 1 1 calc R . .
H18B H 0.8002 0.2982 0.5747 0.038 Uiso 1 1 calc R . .
C19A C 0.7431(3) 0.3891(2) 0.64718(19) 0.0287(7) Uani 1 1 d . . .
H19A H 0.7891 0.4294 0.6225 0.034 Uiso 1 1 calc R . .
H19B H 0.6744 0.3912 0.6151 0.034 Uiso 1 1 calc R . .
N20A N 0.7285(2) 0.40789(16) 0.73871(16) 0.0232(6) Uani 1 1 d . . .
C21A C 0.7003(3) 0.4920(2) 0.7465(2) 0.0305(7) Uani 1 1 d . . .
H21A H 0.7562 0.5248 0.7243 0.046 Uiso 1 1 calc R . .
H21B H 0.6915 0.5049 0.8071 0.046 Uiso 1 1 calc R . .
H21C H 0.6346 0.5023 0.7134 0.046 Uiso 1 1 calc R . .
C22A C 0.6412(2) 0.35818(19) 0.76871(19) 0.0243(7) Uani 1 1 d . . .
H22A H 0.6587 0.3019 0.7594 0.029 Uiso 1 1 calc R . .
H22B H 0.5770 0.3702 0.7330 0.029 Uiso 1 1 calc R . .
C23A C 0.6182(2) 0.36967(18) 0.86196(19) 0.0219(6) Uani 1 1 d . . .
C24A C 0.6943(2) 0.34836(17) 0.92485(19) 0.0205(6) Uani 1 1 d . . .
O25A O 0.79006(16) 0.32214(12) 0.90595(13) 0.0214(4) Uani 1 1 d . . .
C26A C 0.6692(2) 0.35455(17) 1.01146(19) 0.0201(6) Uani 1 1 d . . .
O27A O 0.75097(16) 0.33264(12) 1.06847(13) 0.0220(5) Uani 1 1 d . . .
C28A C 0.7392(3) 0.35062(19) 1.15781(18) 0.0245(7) Uani 1 1 d . . .
H28A H 0.7211 0.4066 1.1639 0.037 Uiso 1 1 calc R . .
H28B H 0.8051 0.3397 1.1903 0.037 Uiso 1 1 calc R . .
H28C H 0.6833 0.3179 1.1801 0.037 Uiso 1 1 calc R . .
C29A C 0.5720(2) 0.37881(18) 1.0347(2) 0.0230(6) Uani 1 1 d . . .
H29A H 0.5571 0.3822 1.0938 0.028 Uiso 1 1 calc R . .
C30A C 0.4950(2) 0.39859(18) 0.9717(2) 0.0233(6) Uani 1 1 d . . .
C31A C 0.3868(3) 0.4218(2) 0.9969(2) 0.0274(7) Uani 1 1 d . . .
H31A H 0.3511 0.4506 0.9495 0.041 Uiso 1 1 calc R . .
H31B H 0.3922 0.4556 1.0480 0.041 Uiso 1 1 calc R . .
H31C H 0.3467 0.3742 1.0097 0.041 Uiso 1 1 calc R . .
C32A C 0.5203(2) 0.39489(18) 0.8863(2) 0.0236(7) Uani 1 1 d . . .
H32A H 0.4693 0.4100 0.8431 0.028 Uiso 1 1 calc R . .
N1B N 1.0474(2) 0.31628(16) 1.11426(17) 0.0267(6) Uani 1 1 d . . .
O2B O 1.05913(18) 0.24747(13) 1.08613(14) 0.0268(5) Uani 1 1 d . . .
O3B O 0.96377(17) 0.35183(13) 1.09089(14) 0.0268(5) Uani 1 1 d . . .
O4B O 1.1148(2) 0.34880(15) 1.16265(16) 0.0376(6) Uani 1 1 d . . .
N1C N 0.8737(2) 0.12569(15) 1.14032(16) 0.0230(6) Uani 1 1 d . . .
O2C O 0.90368(18) 0.10603(13) 1.06667(13) 0.0274(5) Uani 1 1 d . . .
O3C O 0.85692(18) 0.19887(12) 1.15187(14) 0.0254(5) Uani 1 1 d . . .
O4C O 0.86247(19) 0.07669(13) 1.19673(14) 0.0297(5) Uani 1 1 d . . .
N1D N 0.7193(2) 0.13493(17) 0.93357(19) 0.0317(7) Uani 1 1 d . . .
O2D O 0.80469(18) 0.14271(13) 0.89556(14) 0.0288(5) Uani 1 1 d . . .
O3D O 0.70935(18) 0.17735(13) 0.99977(14) 0.0279(5) Uani 1 1 d . . .
O4D O 0.6510(2) 0.08866(18) 0.9088(2) 0.0529(8) Uani 1 1 d . . .
O1E O 0.89683(19) 0.48812(13) 0.87710(15) 0.0305(5) Uani 1 1 d . . .
C2E C 0.8684(3) 0.5004(2) 0.9629(2) 0.0349(8) Uani 1 1 d . . .
H2E1 H 0.7923 0.5072 0.9640 0.052 Uiso 1 1 calc R . .
H2E2 H 0.9034 0.5480 0.9859 0.052 Uiso 1 1 calc R . .
H2E3 H 0.8899 0.4547 0.9980 0.052 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.01952(9) 0.02042(8) 0.01610(8) 0.00117(6) 0.00147(5) -0.00004(6)
Mn1 0.0181(2) 0.0246(2) 0.0144(2) 0.00014(17) -0.00032(17) 0.00078(18)
C1A 0.0303(18) 0.0191(15) 0.0273(17) 0.0003(12) 0.0061(13) 0.0008(13)
O2A 0.0277(13) 0.0196(10) 0.0270(12) 0.0028(9) 0.0069(9) -0.0007(9)
C3A 0.0231(17) 0.0238(15) 0.0164(15) 0.0005(12) 0.0033(12) -0.0024(12)
C4A 0.0183(15) 0.0260(15) 0.0144(14) -0.0001(11) -0.0006(11) 0.0017(12)
O5A 0.0179(11) 0.0228(11) 0.0205(11) 0.0032(8) 0.0009(8) 0.0010(8)
C6A 0.0225(16) 0.0239(15) 0.0142(14) 0.0007(11) -0.0016(12) -0.0016(12)
C7A 0.0204(16) 0.0293(16) 0.0182(15) 0.0005(12) 0.0001(12) -0.0018(13)
C8A 0.0196(16) 0.0320(17) 0.0187(15) -0.0023(12) -0.0008(12) 0.0021(13)
C9A 0.0232(18) 0.0353(19) 0.0318(19) -0.0028(14) -0.0001(14) 0.0026(14)
C10A 0.0246(17) 0.0229(15) 0.0176(15) 0.0004(12) 0.0001(12) 0.0040(12)
C11A 0.0204(16) 0.0244(15) 0.0238(16) 0.0005(12) 0.0009(12) -0.0019(12)
N12A 0.0243(14) 0.0255(13) 0.0192(13) 0.0025(10) -0.0003(11) 0.0026(11)
C13A 0.034(2) 0.0292(17) 0.0322(19) 0.0082(14) 0.0035(15) 0.0046(15)
C14A 0.0223(17) 0.0327(17) 0.0212(16) 0.0002(13) 0.0025(13) 0.0010(13)
C15A 0.0315(19) 0.044(2) 0.0178(16) -0.0037(14) 0.0035(13) 0.0008(15)
N16A 0.0234(15) 0.0365(16) 0.0212(14) -0.0062(11) -0.0003(11) -0.0001(12)
C17A 0.032(2) 0.0343(19) 0.0317(19) -0.0085(15) 0.0009(15) 0.0003(15)
C18A 0.0260(19) 0.049(2) 0.0188(16) -0.0086(14) -0.0043(13) -0.0010(15)
C19A 0.0248(18) 0.047(2) 0.0137(15) 0.0026(14) -0.0027(12) 0.0001(15)
N20A 0.0216(14) 0.0325(14) 0.0157(12) 0.0019(10) 0.0014(10) 0.0024(11)
C21A 0.0291(19) 0.0344(18) 0.0279(18) 0.0044(14) 0.0000(14) 0.0036(14)
C22A 0.0182(16) 0.0349(17) 0.0193(15) -0.0004(13) -0.0024(12) -0.0003(13)
C23A 0.0211(16) 0.0246(15) 0.0198(15) -0.0005(12) -0.0009(12) -0.0032(12)
C24A 0.0179(15) 0.0225(15) 0.0212(15) -0.0009(12) 0.0028(12) -0.0014(12)
O25A 0.0185(11) 0.0275(11) 0.0182(10) 0.0019(8) 0.0010(8) 0.0028(9)
C26A 0.0195(16) 0.0210(15) 0.0197(15) 0.0018(11) -0.0010(12) -0.0011(12)
O27A 0.0207(11) 0.0287(11) 0.0164(10) 0.0014(8) -0.0003(8) 0.0036(9)
C28A 0.0291(18) 0.0288(16) 0.0155(15) -0.0022(12) 0.0001(12) 0.0009(13)
C29A 0.0243(17) 0.0250(15) 0.0199(15) -0.0005(12) 0.0036(13) -0.0016(13)
C30A 0.0176(16) 0.0260(15) 0.0262(16) -0.0021(13) 0.0006(12) -0.0005(12)
C31A 0.0239(17) 0.0328(17) 0.0255(17) -0.0024(14) 0.0010(13) -0.0007(14)
C32A 0.0177(16) 0.0286(16) 0.0242(16) 0.0001(13) -0.0039(12) -0.0011(13)
N1B 0.0263(15) 0.0274(14) 0.0258(14) -0.0023(11) -0.0039(12) 0.0011(12)
O2B 0.0268(13) 0.0297(12) 0.0233(12) 0.0002(9) -0.0023(9) 0.0057(9)
O3B 0.0212(12) 0.0300(12) 0.0287(12) 0.0005(9) -0.0044(9) 0.0032(9)
O4B 0.0351(15) 0.0365(14) 0.0394(14) -0.0045(11) -0.0147(11) -0.0001(11)
N1C 0.0230(14) 0.0245(13) 0.0215(14) 0.0014(11) 0.0019(11) 0.0018(11)
O2C 0.0379(14) 0.0260(11) 0.0190(11) 0.0008(9) 0.0100(10) 0.0038(10)
O3C 0.0329(13) 0.0223(11) 0.0211(11) 0.0021(9) 0.0037(9) 0.0037(9)
O4C 0.0423(15) 0.0257(11) 0.0215(12) 0.0073(9) 0.0067(10) 0.0044(10)
N1D 0.0260(16) 0.0323(15) 0.0368(17) -0.0081(13) 0.0020(13) -0.0054(12)
O2D 0.0296(13) 0.0322(12) 0.0249(12) -0.0059(9) 0.0039(10) -0.0033(10)
O3D 0.0288(13) 0.0283(12) 0.0270(12) -0.0041(9) 0.0043(10) -0.0036(10)
O4D 0.0347(16) 0.0570(18) 0.067(2) -0.0314(15) 0.0060(14) -0.0169(14)
O1E 0.0354(14) 0.0276(12) 0.0286(13) -0.0060(10) 0.0018(10) 0.0010(10)
C2E 0.037(2) 0.0342(19) 0.0337(19) -0.0033(15) 0.0014(16) -0.0010(16)
_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 O25A 2.322(2) . ?
Gd1 O5A 2.342(2) . ?
Gd1 O3D 2.492(2) . ?
Gd1 O2D 2.492(2) . ?
Gd1 O2C 2.499(2) . ?
Gd1 O3C 2.522(2) . ?
Gd1 O2B 2.543(2) . ?
Gd1 O3B 2.551(2) . ?
Gd1 O2A 2.564(2) . ?
Gd1 O27A 2.608(2) . ?
Gd1 N1D 2.917(3) . ?
Gd1 N1C 2.935(3) . ?
Mn1 O5A 2.148(2) . ?
Mn1 O25A 2.158(2) . ?
Mn1 O1E 2.216(2) . ?
Mn1 N16A 2.298(3) . ?
Mn1 N20A 2.373(3) . ?
Mn1 N12A 2.376(3) . ?
C1A O2A 1.448(4) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
O2A C3A 1.385(4) . ?
C3A C10A 1.382(4) . ?
C3A C4A 1.405(4) . ?
C4A O5A 1.349(4) . ?
C4A C6A 1.389(4) . ?
C6A C7A 1.392(4) . ?
C6A C11A 1.508(4) . ?
C7A C8A 1.394(4) . ?
C7A H7A 0.9500 . ?
C8A C10A 1.394(4) . ?
C8A C9A 1.512(4) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9500 . ?
C11A N12A 1.497(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
N12A C13A 1.484(4) . ?
N12A C14A 1.488(4) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.504(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A N16A 1.490(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
N16A C17A 1.484(4) . ?
N16A C18A 1.493(4) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.508(5) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A N20A 1.481(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
N20A C21A 1.475(4) . ?
N20A C22A 1.489(4) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.508(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C32A 1.391(4) . ?
C23A C24A 1.395(4) . ?
C24A O25A 1.347(4) . ?
C24A C26A 1.405(4) . ?
C26A C29A 1.372(4) . ?
C26A O27A 1.389(3) . ?
O27A C28A 1.439(3) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.398(4) . ?
C29A H29A 0.9500 . ?
C30A C32A 1.385(4) . ?
C30A C31A 1.507(4) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9500 . ?
N1B O4B 1.246(3) . ?
N1B O2B 1.256(3) . ?
N1B O3B 1.265(3) . ?
N1C O4C 1.222(3) . ?
N1C O2C 1.271(3) . ?
N1C O3C 1.271(3) . ?
N1D O4D 1.222(4) . ?
N1D O3D 1.268(3) . ?
N1D O2D 1.272(4) . ?
O1E C2E 1.416(4) . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
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
O25A Gd1 O5A 66.25(7) . . ?
O25A Gd1 O3D 78.76(7) . . ?
O5A Gd1 O3D 136.62(7) . . ?
O25A Gd1 O2D 78.45(8) . . ?
O5A Gd1 O2D 95.54(7) . . ?
O3D Gd1 O2D 51.27(7) . . ?
O25A Gd1 O2C 147.33(8) . . ?
O5A Gd1 O2C 131.04(7) . . ?
O3D Gd1 O2C 71.31(8) . . ?
O2D Gd1 O2C 72.79(7) . . ?
O25A Gd1 O3C 131.05(7) . . ?
O5A Gd1 O3C 150.24(7) . . ?
O3D Gd1 O3C 72.92(7) . . ?
O2D Gd1 O3C 110.80(7) . . ?
O2C Gd1 O3C 50.93(7) . . ?
O25A Gd1 O2B 136.23(7) . . ?
O5A Gd1 O2B 80.72(7) . . ?
O3D Gd1 O2B 141.74(7) . . ?
O2D Gd1 O2B 134.86(7) . . ?
O2C Gd1 O2B 76.34(7) . . ?
O3C Gd1 O2B 70.99(7) . . ?
O25A Gd1 O3B 94.73(7) . . ?
O5A Gd1 O3B 79.62(7) . . ?
O3D Gd1 O3B 129.88(7) . . ?
O2D Gd1 O3B 172.86(7) . . ?
O2C Gd1 O3B 114.34(7) . . ?
O3C Gd1 O3B 75.23(7) . . ?
O2B Gd1 O3B 49.91(7) . . ?
O25A Gd1 O2A 116.05(7) . . ?
O5A Gd1 O2A 63.51(7) . . ?
O3D Gd1 O2A 115.48(7) . . ?
O2D Gd1 O2A 69.90(7) . . ?
O2C Gd1 O2A 67.91(7) . . ?
O3C Gd1 O2A 112.02(7) . . ?
O2B Gd1 O2A 68.34(7) . . ?
O3B Gd1 O2A 111.93(7) . . ?
O25A Gd1 O27A 63.60(7) . . ?
O5A Gd1 O27A 113.38(7) . . ?
O3D Gd1 O27A 68.65(7) . . ?
O2D Gd1 O27A 113.66(7) . . ?
O2C Gd1 O27A 114.81(7) . . ?
O3C Gd1 O27A 69.14(7) . . ?
O2B Gd1 O27A 108.85(7) . . ?
O3B Gd1 O27A 64.26(7) . . ?
O2A Gd1 O27A 175.84(7) . . ?
O25A Gd1 N1D 77.96(8) . . ?
O5A Gd1 N1D 117.56(8) . . ?
O3D Gd1 N1D 25.59(7) . . ?
O2D Gd1 N1D 25.69(8) . . ?
O2C Gd1 N1D 69.40(8) . . ?
O3C Gd1 N1D 91.51(8) . . ?
O2B Gd1 N1D 145.16(8) . . ?
O3B Gd1 N1D 155.06(8) . . ?
O2A Gd1 N1D 92.52(8) . . ?
O27A Gd1 N1D 91.43(7) . . ?
O25A Gd1 N1C 144.89(7) . . ?
O5A Gd1 N1C 148.74(7) . . ?
O3D Gd1 N1C 68.81(7) . . ?
O2D Gd1 N1C 91.00(7) . . ?
O2C Gd1 N1C 25.46(7) . . ?
O3C Gd1 N1C 25.53(7) . . ?
O2B Gd1 N1C 73.17(7) . . ?
O3B Gd1 N1C 95.84(7) . . ?
O2A Gd1 N1C 90.57(7) . . ?
O27A Gd1 N1C 91.48(7) . . ?
N1D Gd1 N1C 78.43(8) . . ?
O5A Mn1 O25A 72.59(8) . . ?
O5A Mn1 O1E 100.12(8) . . ?
O25A Mn1 O1E 92.68(8) . . ?
O5A Mn1 N16A 103.02(9) . . ?
O25A Mn1 N16A 115.38(9) . . ?
O1E Mn1 N16A 147.83(10) . . ?
O5A Mn1 N20A 155.00(9) . . ?
O25A Mn1 N20A 84.57(8) . . ?
O1E Mn1 N20A 90.76(9) . . ?
N16A Mn1 N20A 77.37(9) . . ?
O5A Mn1 N12A 84.06(8) . . ?
O25A Mn1 N12A 155.55(8) . . ?
O1E Mn1 N12A 84.23(9) . . ?
N16A Mn1 N12A 76.33(9) . . ?
N20A Mn1 N12A 119.64(9) . . ?
O2A C1A H1A1 109.5 . . ?
O2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
O2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C3A O2A C1A 115.7(2) . . ?
C3A O2A Gd1 113.50(17) . . ?
C1A O2A Gd1 130.58(18) . . ?
C10A C3A O2A 124.7(3) . . ?
C10A C3A C4A 122.0(3) . . ?
O2A C3A C4A 113.2(3) . . ?
O5A C4A C6A 123.6(3) . . ?
O5A C4A C3A 118.1(3) . . ?
C6A C4A C3A 118.3(3) . . ?
C4A O5A Mn1 126.89(17) . . ?
C4A O5A Gd1 120.35(17) . . ?
Mn1 O5A Gd1 110.27(9) . . ?
C4A C6A C7A 119.2(3) . . ?
C4A C6A C11A 120.5(3) . . ?
C7A C6A C11A 120.2(3) . . ?
C6A C7A C8A 122.5(3) . . ?
C6A C7A H7A 118.7 . . ?
C8A C7A H7A 118.7 . . ?
C7A C8A C10A 117.9(3) . . ?
C7A C8A C9A 120.6(3) . . ?
C10A C8A C9A 121.4(3) . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C3A C10A C8A 119.8(3) . . ?
C3A C10A H10A 120.1 . . ?
C8A C10A H10A 120.1 . . ?
N12A C11A C6A 113.2(2) . . ?
N12A C11A H11A 108.9 . . ?
C6A C11A H11A 108.9 . . ?
N12A C11A H11B 108.9 . . ?
C6A C11A H11B 108.9 . . ?
H11A C11A H11B 107.8 . . ?
C13A N12A C14A 109.6(2) . . ?
C13A N12A C11A 107.5(2) . . ?
C14A N12A C11A 110.3(2) . . ?
C13A N12A Mn1 110.6(2) . . ?
C14A N12A Mn1 108.36(19) . . ?
C11A N12A Mn1 110.35(18) . . ?
N12A C13A H13A 109.5 . . ?
N12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
N12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N12A C14A C15A 110.6(3) . . ?
N12A C14A H14A 109.5 . . ?
C15A C14A H14A 109.5 . . ?
N12A C14A H14B 109.5 . . ?
C15A C14A H14B 109.5 . . ?
H14A C14A H14B 108.1 . . ?
N16A C15A C14A 111.7(3) . . ?
N16A C15A H15A 109.3 . . ?
C14A C15A H15A 109.3 . . ?
N16A C15A H15B 109.3 . . ?
C14A C15A H15B 109.3 . . ?
H15A C15A H15B 107.9 . . ?
C17A N16A C15A 111.5(3) . . ?
C17A N16A C18A 109.0(3) . . ?
C15A N16A C18A 108.9(3) . . ?
C17A N16A Mn1 107.88(19) . . ?
C15A N16A Mn1 109.83(19) . . ?
C18A N16A Mn1 109.76(19) . . ?
N16A C17A H17A 109.5 . . ?
N16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N16A C18A C19A 110.8(3) . . ?
N16A C18A H18A 109.5 . . ?
C19A C18A H18A 109.5 . . ?
N16A C18A H18B 109.5 . . ?
C19A C18A H18B 109.5 . . ?
H18A C18A H18B 108.1 . . ?
N20A C19A C18A 111.8(3) . . ?
N20A C19A H19A 109.3 . . ?
C18A C19A H19A 109.3 . . ?
N20A C19A H19B 109.3 . . ?
C18A C19A H19B 109.3 . . ?
H19A C19A H19B 107.9 . . ?
C21A N20A C19A 109.2(2) . . ?
C21A N20A C22A 109.3(3) . . ?
C19A N20A C22A 108.1(2) . . ?
C21A N20A Mn1 114.6(2) . . ?
C19A N20A Mn1 105.00(18) . . ?
C22A N20A Mn1 110.41(18) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N20A C22A C23A 114.3(2) . . ?
N20A C22A H22A 108.7 . . ?
C23A C22A H22A 108.7 . . ?
N20A C22A H22B 108.7 . . ?
C23A C22A H22B 108.7 . . ?
H22A C22A H22B 107.6 . . ?
C32A C23A C24A 119.6(3) . . ?
C32A C23A C22A 121.4(3) . . ?
C24A C23A C22A 118.8(3) . . ?
O25A C24A C23A 122.8(3) . . ?
O25A C24A C26A 119.0(3) . . ?
C23A C24A C26A 118.1(3) . . ?
C24A O25A Mn1 125.96(18) . . ?
C24A O25A Gd1 121.34(17) . . ?
Mn1 O25A Gd1 110.68(9) . . ?
C29A C26A O27A 125.0(3) . . ?
C29A C26A C24A 121.7(3) . . ?
O27A C26A C24A 113.3(3) . . ?
C26A O27A C28A 116.9(2) . . ?
C26A O27A Gd1 112.87(17) . . ?
C28A O27A Gd1 129.03(17) . . ?
O27A C28A H28A 109.5 . . ?
O27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
O27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A C29A C30A 120.2(3) . . ?
C26A C29A H29A 119.9 . . ?
C30A C29A H29A 119.9 . . ?
C32A C30A C29A 118.4(3) . . ?
C32A C30A C31A 121.4(3) . . ?
C29A C30A C31A 120.2(3) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30A C32A C23A 122.0(3) . . ?
C30A C32A H32A 119.0 . . ?
C23A C32A H32A 119.0 . . ?
O4B N1B O2B 122.1(3) . . ?
O4B N1B O3B 121.0(3) . . ?
O2B N1B O3B 117.0(3) . . ?
O4B N1B Gd1 179.7(2) . . ?
O2B N1B Gd1 58.27(15) . . ?
O3B N1B Gd1 58.69(14) . . ?
N1B O2B Gd1 96.89(17) . . ?
N1B O3B Gd1 96.23(17) . . ?
O4C N1C O2C 121.5(3) . . ?
O4C N1C O3C 122.2(3) . . ?
O2C N1C O3C 116.3(2) . . ?
O4C N1C Gd1 175.8(2) . . ?
O2C N1C Gd1 57.73(14) . . ?
O3C N1C Gd1 58.78(14) . . ?
N1C O2C Gd1 96.81(16) . . ?
N1C O3C Gd1 95.69(16) . . ?
O4D N1D O3D 121.5(3) . . ?
O4D N1D O2D 122.3(3) . . ?
O3D N1D O2D 116.2(3) . . ?
O4D N1D Gd1 177.2(3) . . ?
O3D N1D Gd1 58.10(15) . . ?
O2D N1D Gd1 58.13(15) . . ?
N1D O2D Gd1 96.18(17) . . ?
N1D O3D Gd1 96.31(18) . . ?
C2E O1E Mn1 124.0(2) . . ?
O1E C2E H2E1 109.5 . . ?
O1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
O1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.092