Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Moo-Jin Jun'
_publ_contact_author_address     
;
Department of Chemistry
Yonsei University
Seoul
120-749
SOUTH KOREA
;

_publ_contact_author_email       MJJUN@YONSEI.AC.KR

_publ_section_title              
;
Multiple-decked Gd(III) Complexes Induced by Hydrogen
Bonds Depending on Anions
;
loop_
_publ_author_name
'Moo-Jin Jun'
'Jaejung Ko'
'Hyun Kyung Woo'
'Kyoung-Tae Youm'

# Attachment '2-GdClO4.cif'

data_2-Gd-ClO4
_database_code_depnum_ccdc_archive 'CCDC 612130'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
((GD(iii)(btp)(NO3)2(H2O)3(MeOH))2btp MeOH NO3) (btp=2,6-
bis(N1-1,2,4-triazolyl)pyridine)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H17 Gd N9 O10, 2(C9 H7 N7), C H4 O, Cl O4'
_chemical_formula_sum            'C29 H35 Cl Gd N23 O15'
_chemical_formula_weight         1138.50

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'
N N 0.0061 0.0033 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.8325(6)
_cell_length_b                   15.4222(6)
_cell_length_c                   15.6315(7)
_cell_angle_alpha                109.225(3)
_cell_angle_beta                 105.122(3)
_cell_angle_gamma                105.674(3)
_cell_volume                     2191.28(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    51033
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1142
_exptl_absorpt_coefficient_mu    1.668
# Absorption correction

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(1)
_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  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22190
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.60
_reflns_number_total             9876
_reflns_number_gt                6596
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2002)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor,1997)'
_computing_data_reduction        Denzo-SMN
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXTL V6.12(Sheldrick, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12'
_computing_publication_material  'SHELXTL V6.12'

_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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^] 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       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         9876
_refine_ls_number_parameters     644
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_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 0.39636(4) 0.25416(2) 0.65549(2) 0.03484(13) Uani 1 1 d . . .
O1 O 0.1913(6) 0.1166(3) 0.6392(4) 0.0596(15) Uani 1 1 d . . .
O2 O 0.2810(5) 0.2531(3) 0.7728(3) 0.0447(11) Uani 1 1 d . . .
O3 O 0.0844(6) 0.1386(4) 0.7416(4) 0.0633(15) Uani 1 1 d . . .
O4 O 0.4690(6) 0.1214(3) 0.6803(4) 0.0574(15) Uani 1 1 d . . .
O5 O 0.5727(5) 0.2645(3) 0.8047(3) 0.0475(12) Uani 1 1 d . . .
O6 O 0.6593(6) 0.1523(4) 0.7985(4) 0.0657(16) Uani 1 1 d . . .
O7 O 0.6104(5) 0.2781(3) 0.6368(4) 0.0444(11) Uani 1 1 d D . .
H7OA H 0.679(3) 0.3320(19) 0.659(5) 0.053 Uiso 1 1 d D . .
H7OB H 0.649(5) 0.237(3) 0.632(6) 0.053 Uiso 1 1 d D . .
O8 O 0.4255(6) 0.3487(4) 0.5607(4) 0.0489(12) Uani 1 1 d D . .
H8OA H 0.490(4) 0.362(5) 0.541(4) 0.059 Uiso 1 1 d D . .
H8OB H 0.375(5) 0.374(5) 0.537(5) 0.059 Uiso 1 1 d D . .
O9 O 0.1988(5) 0.2916(4) 0.6052(4) 0.0485(12) Uani 1 1 d D . .
H9OA H 0.172(6) 0.329(4) 0.642(3) 0.058 Uiso 1 1 d D . .
H9OB H 0.140(6) 0.275(5) 0.5496(17) 0.058 Uiso 1 1 d D . .
O10 O 0.3154(5) 0.1306(3) 0.4947(3) 0.0461(12) Uani 1 1 d . . .
H10 H 0.3031 0.1506 0.4505 0.055 Uiso 1 1 calc R . .
N1 N 0.5681(7) 0.1790(4) 0.7628(4) 0.0515(16) Uani 1 1 d . . .
N2 N 0.1811(7) 0.1676(4) 0.7181(5) 0.0503(16) Uani 1 1 d . . .
N3 N 0.4989(6) 0.4349(4) 0.7891(4) 0.0370(12) Uani 1 1 d . . .
N4 N 0.5897(6) 0.5542(4) 0.9452(4) 0.0384(13) Uani 1 1 d . . .
N5 N 0.5357(5) 0.5885(3) 0.8790(4) 0.0340(12) Uani 1 1 d . . .
N6 N 0.4938(5) 0.7159(3) 0.8457(4) 0.0341(12) Uani 1 1 d . . .
N7 N 0.4447(6) 0.8374(4) 0.8040(4) 0.0362(12) Uani 1 1 d . . .
N8 N 0.4447(6) 0.9315(4) 0.8267(4) 0.0436(14) Uani 1 1 d . . .
N9 N 0.3559(6) 0.8385(4) 0.6625(4) 0.0430(14) Uani 1 1 d . . .
C1 C 0.5642(7) 0.4624(4) 0.8872(5) 0.0407(16) Uani 1 1 d . . .
H1A H 0.5891 0.4181 0.9114 0.049 Uiso 1 1 calc R . .
C2 C 0.4831(7) 0.5165(4) 0.7879(5) 0.0350(14) Uani 1 1 d . . .
H2A H 0.4403 0.5230 0.7303 0.042 Uiso 1 1 calc R . .
C3 C 0.5415(6) 0.6884(4) 0.9156(5) 0.0330(13) Uani 1 1 d . . .
C4 C 0.5941(7) 0.7466(4) 1.0152(5) 0.0392(15) Uani 1 1 d . . .
H4A H 0.6254 0.7217 1.0612 0.047 Uiso 1 1 calc R . .
C5 C 0.5992(8) 0.8422(5) 1.0451(5) 0.0434(16) Uani 1 1 d . . .
H5A H 0.6355 0.8852 1.1132 0.052 Uiso 1 1 calc R . .
C6 C 0.5519(7) 0.8759(4) 0.9769(5) 0.0417(16) Uani 1 1 d . . .
H6A H 0.5556 0.9421 0.9962 0.050 Uiso 1 1 calc R . .
C7 C 0.4984(7) 0.8088(4) 0.8782(5) 0.0345(14) Uani 1 1 d . . .
C8 C 0.3928(8) 0.7841(5) 0.7068(5) 0.0442(17) Uani 1 1 d . . .
H8A H 0.3837 0.7173 0.6742 0.053 Uiso 1 1 calc R . .
C9 C 0.3885(8) 0.9262(5) 0.7394(5) 0.0464(17) Uani 1 1 d . . .
H9A H 0.3714 0.9804 0.7302 0.056 Uiso 1 1 calc R . .
C10 C 0.2836(11) 0.0247(5) 0.4609(6) 0.069(3) Uani 1 1 d . . .
H10A H 0.2514 -0.0069 0.3892 0.103 Uiso 1 1 calc R . .
H10B H 0.2107 -0.0051 0.4810 0.103 Uiso 1 1 calc R . .
H10C H 0.3673 0.0145 0.4897 0.103 Uiso 1 1 calc R . .
N10 N 0.8276(6) 0.4478(4) 0.7829(5) 0.0472(15) Uani 1 1 d . . .
N11 N 0.9163(6) 0.5555(4) 0.9432(5) 0.0482(15) Uani 1 1 d . . .
N12 N 0.8712(6) 0.5989(4) 0.8842(4) 0.0375(12) Uani 1 1 d . . .
N13 N 0.8310(6) 0.7277(4) 0.8560(4) 0.0356(12) Uani 1 1 d . . .
N14 N 0.7835(6) 0.8499(4) 0.8167(4) 0.0351(12) Uani 1 1 d . . .
N15 N 0.7735(6) 0.9407(4) 0.8407(4) 0.0424(14) Uani 1 1 d . . .
N16 N 0.7001(6) 0.8553(4) 0.6756(4) 0.0417(13) Uani 1 1 d . . .
C11 C 0.8881(8) 0.4659(5) 0.8788(6) 0.0485(18) Uani 1 1 d . . .
H11A H 0.9081 0.4169 0.8974 0.058 Uiso 1 1 calc R . .
C12 C 0.8199(7) 0.5329(5) 0.7901(5) 0.0402(15) Uani 1 1 d . . .
H12A H 0.7829 0.5461 0.7359 0.048 Uiso 1 1 calc R . .
C13 C 0.8790(7) 0.6972(4) 0.9231(5) 0.0395(15) Uani 1 1 d . . .
C14 C 0.9317(8) 0.7542(5) 1.0244(5) 0.0429(16) Uani 1 1 d . . .
H14A H 0.9625 0.7280 1.0692 0.052 Uiso 1 1 calc R . .
C15 C 0.9372(7) 0.8505(5) 1.0565(5) 0.0424(16) Uani 1 1 d . . .
H15A H 0.9741 0.8928 1.1248 0.051 Uiso 1 1 calc R . .
C16 C 0.8884(7) 0.8849(4) 0.9886(5) 0.0418(16) Uani 1 1 d . . .
H16A H 0.8907 0.9507 1.0091 0.050 Uiso 1 1 calc R . .
C17 C 0.8365(7) 0.8206(5) 0.8903(5) 0.0390(15) Uani 1 1 d . . .
C18 C 0.7389(7) 0.8004(4) 0.7178(5) 0.0401(16) Uani 1 1 d . . .
H18A H 0.7360 0.7357 0.6839 0.048 Uiso 1 1 calc R . .
C19 C 0.7224(7) 0.9398(5) 0.7550(5) 0.0429(16) Uani 1 1 d . . .
H19A H 0.7018 0.9936 0.7477 0.052 Uiso 1 1 calc R . .
N17 N 0.1510(6) 0.4258(4) 0.7460(4) 0.0429(14) Uani 1 1 d . . .
N18 N 0.2257(6) 0.5428(4) 0.9018(4) 0.0406(13) Uani 1 1 d . . .
N19 N 0.1756(6) 0.5769(4) 0.8358(4) 0.0353(12) Uani 1 1 d . . .
N20 N 0.1289(6) 0.6980(4) 0.7932(4) 0.0366(12) Uani 1 1 d . . .
N21 N 0.0767(6) 0.8107(4) 0.7382(4) 0.0375(12) Uani 1 1 d . . .
N22 N 0.0798(6) 0.9047(4) 0.7521(4) 0.0437(14) Uani 1 1 d . . .
N23 N -0.0234(6) 0.7965(4) 0.5911(4) 0.0454(14) Uani 1 1 d . . .
C20 C 0.2072(7) 0.4534(4) 0.8455(5) 0.0399(15) Uani 1 1 d . . .
H20A H 0.2308 0.4095 0.8712 0.048 Uiso 1 1 calc R . .
C21 C 0.1315(7) 0.5058(4) 0.7438(5) 0.0412(16) Uani 1 1 d . . .
H21A H 0.0919 0.5125 0.6857 0.049 Uiso 1 1 calc R . .
C22 C 0.1777(6) 0.6757(4) 0.8655(5) 0.0339(14) Uani 1 1 d . . .
C23 C 0.2308(7) 0.7407(4) 0.9655(5) 0.0384(15) Uani 1 1 d . . .
H23A H 0.2631 0.7203 1.0151 0.046 Uiso 1 1 calc R . .
C24 C 0.2337(7) 0.8356(5) 0.9883(5) 0.0410(16) Uani 1 1 d . . .
H24A H 0.2692 0.8829 1.0549 0.049 Uiso 1 1 calc R . .
C25 C 0.1844(7) 0.8615(5) 0.9134(5) 0.0380(15) Uani 1 1 d . . .
H25A H 0.1862 0.9267 0.9273 0.046 Uiso 1 1 calc R . .
C26 C 0.1326(6) 0.7901(4) 0.8181(5) 0.0349(14) Uani 1 1 d . . .
C27 C 0.0148(7) 0.7485(5) 0.6423(5) 0.0432(16) Uani 1 1 d . . .
H27A H 0.0005 0.6800 0.6152 0.052 Uiso 1 1 calc R . .
C28 C 0.0207(7) 0.8908(5) 0.6611(5) 0.0436(16) Uani 1 1 d . . .
H28A H 0.0096 0.9433 0.6453 0.052 Uiso 1 1 calc R . .
Cl1 Cl 0.7328(2) 0.48641(12) 0.51114(13) 0.0508(5) Uani 1 1 d . . .
O11 O 0.7087(8) 0.5646(5) 0.5746(5) 0.101(3) Uani 1 1 d . . .
O12 O 0.7078(11) 0.4903(8) 0.4224(6) 0.136(4) Uani 1 1 d . . .
O13 O 0.8731(8) 0.4973(5) 0.5514(7) 0.130(4) Uani 1 1 d . . .
O14 O 0.6479(10) 0.3941(4) 0.4978(7) 0.118(3) Uani 1 1 d . . .
O1S O 0.2927(6) 0.8260(4) 0.4739(4) 0.0514(12) Uani 1 1 d D . .
C1S C 0.1473(9) 0.7737(7) 0.4197(7) 0.070(2) Uani 1 1 d . . .
H1S1 H 0.0989 0.8153 0.4445 0.105 Uiso 1 1 calc R . .
H1S2 H 0.1160 0.7117 0.4270 0.105 Uiso 1 1 calc R . .
H1S3 H 0.1267 0.7581 0.3502 0.105 Uiso 1 1 calc R . .
H1S H 0.311(10) 0.822(7) 0.528(3) 0.084 Uiso 1 1 d 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 0.0451(2) 0.03084(17) 0.03106(18) 0.01790(13) 0.01213(13) 0.01506(13)
O1 0.075(4) 0.035(2) 0.062(4) 0.012(2) 0.036(3) 0.012(2)
O2 0.053(3) 0.049(3) 0.032(2) 0.020(2) 0.014(2) 0.017(2)
O3 0.068(4) 0.066(3) 0.070(4) 0.040(3) 0.041(3) 0.018(3)
O4 0.077(4) 0.031(2) 0.045(3) 0.018(2) 0.001(3) 0.014(2)
O5 0.069(3) 0.038(2) 0.039(3) 0.020(2) 0.015(2) 0.028(2)
O6 0.086(4) 0.057(3) 0.055(3) 0.028(3) 0.007(3) 0.042(3)
O7 0.044(3) 0.042(2) 0.047(3) 0.017(2) 0.018(2) 0.018(2)
O8 0.065(4) 0.055(3) 0.057(3) 0.044(3) 0.033(3) 0.034(3)
O9 0.056(3) 0.059(3) 0.036(3) 0.021(2) 0.014(2) 0.034(3)
O10 0.072(3) 0.035(2) 0.036(3) 0.021(2) 0.021(2) 0.020(2)
N1 0.074(5) 0.040(3) 0.041(3) 0.026(3) 0.010(3) 0.024(3)
N2 0.066(4) 0.041(3) 0.046(4) 0.026(3) 0.023(3) 0.015(3)
N3 0.044(3) 0.033(3) 0.036(3) 0.019(2) 0.015(2) 0.012(2)
N4 0.051(3) 0.037(3) 0.035(3) 0.022(2) 0.016(2) 0.022(2)
N5 0.040(3) 0.028(2) 0.035(3) 0.016(2) 0.013(2) 0.014(2)
N6 0.033(3) 0.032(2) 0.038(3) 0.020(2) 0.009(2) 0.011(2)
N7 0.041(3) 0.032(3) 0.039(3) 0.018(2) 0.015(2) 0.015(2)
N8 0.057(4) 0.031(3) 0.046(3) 0.019(3) 0.017(3) 0.021(3)
N9 0.054(4) 0.042(3) 0.045(3) 0.026(3) 0.022(3) 0.022(3)
C1 0.049(4) 0.036(3) 0.039(4) 0.023(3) 0.012(3) 0.014(3)
C2 0.044(4) 0.033(3) 0.037(3) 0.024(3) 0.016(3) 0.016(3)
C3 0.033(3) 0.030(3) 0.041(4) 0.018(3) 0.016(3) 0.013(3)
C4 0.041(4) 0.037(3) 0.034(3) 0.014(3) 0.009(3) 0.015(3)
C5 0.053(4) 0.038(3) 0.035(4) 0.014(3) 0.015(3) 0.015(3)
C6 0.057(4) 0.032(3) 0.037(4) 0.014(3) 0.014(3) 0.021(3)
C7 0.034(3) 0.035(3) 0.039(3) 0.021(3) 0.016(3) 0.012(3)
C8 0.051(4) 0.040(3) 0.051(4) 0.028(3) 0.019(3) 0.021(3)
C9 0.050(4) 0.042(4) 0.056(5) 0.030(3) 0.019(4) 0.021(3)
C10 0.105(8) 0.048(4) 0.052(5) 0.027(4) 0.026(5) 0.025(5)
N10 0.054(4) 0.036(3) 0.057(4) 0.024(3) 0.017(3) 0.025(3)
N11 0.047(4) 0.044(3) 0.058(4) 0.032(3) 0.012(3) 0.020(3)
N12 0.035(3) 0.039(3) 0.041(3) 0.022(2) 0.010(2) 0.014(2)
N13 0.042(3) 0.033(3) 0.033(3) 0.017(2) 0.012(2) 0.013(2)
N14 0.045(3) 0.032(2) 0.034(3) 0.015(2) 0.016(2) 0.020(2)
N15 0.051(4) 0.036(3) 0.051(4) 0.027(3) 0.021(3) 0.021(3)
N16 0.054(4) 0.041(3) 0.039(3) 0.022(3) 0.021(3) 0.021(3)
C11 0.048(4) 0.039(4) 0.063(5) 0.029(4) 0.016(4) 0.020(3)
C12 0.039(4) 0.043(3) 0.044(4) 0.024(3) 0.014(3) 0.018(3)
C13 0.038(4) 0.035(3) 0.050(4) 0.025(3) 0.014(3) 0.014(3)
C14 0.056(4) 0.042(3) 0.034(4) 0.022(3) 0.017(3) 0.016(3)
C15 0.049(4) 0.045(4) 0.036(4) 0.018(3) 0.020(3) 0.016(3)
C16 0.056(4) 0.030(3) 0.040(4) 0.015(3) 0.020(3) 0.018(3)
C17 0.043(4) 0.040(3) 0.042(4) 0.023(3) 0.023(3) 0.017(3)
C18 0.056(4) 0.032(3) 0.038(4) 0.018(3) 0.021(3) 0.018(3)
C19 0.050(4) 0.045(4) 0.049(4) 0.032(3) 0.023(3) 0.023(3)
N17 0.048(3) 0.040(3) 0.042(3) 0.019(3) 0.014(3) 0.018(3)
N18 0.046(3) 0.036(3) 0.041(3) 0.021(2) 0.013(3) 0.016(2)
N19 0.043(3) 0.033(3) 0.035(3) 0.017(2) 0.014(2) 0.020(2)
N20 0.039(3) 0.035(3) 0.038(3) 0.018(2) 0.014(2) 0.016(2)
N21 0.045(3) 0.035(3) 0.037(3) 0.020(2) 0.016(2) 0.018(2)
N22 0.047(3) 0.037(3) 0.049(3) 0.023(3) 0.011(3) 0.022(3)
N23 0.050(4) 0.050(3) 0.042(3) 0.029(3) 0.012(3) 0.021(3)
C20 0.040(4) 0.036(3) 0.047(4) 0.023(3) 0.015(3) 0.015(3)
C21 0.046(4) 0.034(3) 0.037(4) 0.016(3) 0.007(3) 0.014(3)
C22 0.033(3) 0.041(3) 0.038(3) 0.024(3) 0.015(3) 0.019(3)
C23 0.041(4) 0.036(3) 0.037(3) 0.020(3) 0.017(3) 0.008(3)
C24 0.047(4) 0.038(3) 0.038(4) 0.017(3) 0.016(3) 0.015(3)
C25 0.038(4) 0.036(3) 0.039(4) 0.019(3) 0.010(3) 0.014(3)
C26 0.032(3) 0.038(3) 0.042(4) 0.024(3) 0.015(3) 0.015(3)
C27 0.043(4) 0.041(3) 0.040(4) 0.019(3) 0.009(3) 0.012(3)
C28 0.047(4) 0.046(4) 0.049(4) 0.031(3) 0.016(3) 0.023(3)
Cl1 0.0623(12) 0.0419(9) 0.0462(10) 0.0247(8) 0.0126(8) 0.0182(8)
O11 0.121(6) 0.064(4) 0.092(5) 0.006(4) 0.016(4) 0.056(4)
O12 0.179(10) 0.209(10) 0.097(6) 0.121(7) 0.066(6) 0.108(8)
O13 0.079(5) 0.086(5) 0.161(8) 0.009(5) -0.010(5) 0.049(4)
O14 0.166(8) 0.051(3) 0.192(9) 0.057(5) 0.140(7) 0.046(4)
O1S 0.057(3) 0.053(3) 0.047(3) 0.024(3) 0.023(3) 0.019(2)
C1S 0.049(5) 0.086(6) 0.070(6) 0.031(5) 0.025(4) 0.020(4)

_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 O10 2.348(4) . ?
Gd1 O7 2.358(5) . ?
Gd1 O9 2.371(5) . ?
Gd1 O8 2.416(4) . ?
Gd1 O2 2.475(5) . ?
Gd1 O4 2.489(5) . ?
Gd1 O1 2.510(5) . ?
Gd1 O5 2.526(5) . ?
Gd1 N3 2.578(5) . ?
Gd1 N1 2.905(6) . ?
Gd1 N2 2.924(7) . ?
O1 N2 1.278(8) . ?
O2 N2 1.283(7) . ?
O3 N2 1.219(8) . ?
O4 N1 1.270(7) . ?
O5 N1 1.245(7) . ?
O6 N1 1.241(8) . ?
O10 C10 1.448(8) . ?
N3 C2 1.321(7) . ?
N3 C1 1.369(8) . ?
N4 C1 1.309(8) . ?
N4 N5 1.380(7) . ?
N5 C2 1.333(8) . ?
N5 C3 1.433(7) . ?
N6 C3 1.332(8) . ?
N6 C7 1.335(7) . ?
N7 C8 1.336(9) . ?
N7 N8 1.376(7) . ?
N7 C7 1.414(8) . ?
N8 C9 1.306(9) . ?
N9 C8 1.329(8) . ?
N9 C9 1.359(9) . ?
C3 C4 1.376(9) . ?
C4 C5 1.372(8) . ?
C5 C6 1.377(9) . ?
C6 C7 1.394(9) . ?
N10 C12 1.306(8) . ?
N10 C11 1.367(9) . ?
N11 C11 1.308(9) . ?
N11 N12 1.374(7) . ?
N12 C12 1.338(8) . ?
N12 C13 1.404(8) . ?
N13 C13 1.329(8) . ?
N13 C17 1.331(8) . ?
N14 C18 1.357(8) . ?
N14 N15 1.367(7) . ?
N14 C17 1.412(8) . ?
N15 C19 1.303(9) . ?
N16 C18 1.321(8) . ?
N16 C19 1.380(9) . ?
C13 C14 1.395(9) . ?
C14 C15 1.381(9) . ?
C15 C16 1.384(9) . ?
C16 C17 1.381(9) . ?
N17 C21 1.317(8) . ?
N17 C20 1.379(8) . ?
N18 C20 1.295(8) . ?
N18 N19 1.361(7) . ?
N19 C21 1.348(8) . ?
N19 C22 1.432(7) . ?
N20 C22 1.310(8) . ?
N20 C26 1.330(7) . ?
N21 C27 1.341(8) . ?
N21 N22 1.384(7) . ?
N21 C26 1.412(8) . ?
N22 C28 1.314(9) . ?
N23 C27 1.320(8) . ?
N23 C28 1.357(9) . ?
C22 C23 1.402(9) . ?
C23 C24 1.377(9) . ?
C24 C25 1.383(9) . ?
C25 C26 1.378(9) . ?
Cl1 O12 1.367(7) . ?
Cl1 O14 1.383(6) . ?
Cl1 O11 1.422(6) . ?
Cl1 O13 1.424(7) . ?
O1S C1S 1.420(10) . ?

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
O10 Gd1 O7 81.11(17) . . ?
O10 Gd1 O9 88.08(17) . . ?
O7 Gd1 O9 138.78(19) . . ?
O10 Gd1 O8 76.53(16) . . ?
O7 Gd1 O8 69.45(18) . . ?
O9 Gd1 O8 69.35(19) . . ?
O10 Gd1 O2 125.71(16) . . ?
O7 Gd1 O2 144.20(17) . . ?
O9 Gd1 O2 71.87(17) . . ?
O8 Gd1 O2 134.11(16) . . ?
O10 Gd1 O4 77.04(16) . . ?
O7 Gd1 O4 72.74(18) . . ?
O9 Gd1 O4 142.86(19) . . ?
O8 Gd1 O4 136.44(19) . . ?
O2 Gd1 O4 89.44(18) . . ?
O10 Gd1 O1 74.69(17) . . ?
O7 Gd1 O1 139.43(16) . . ?
O9 Gd1 O1 72.90(19) . . ?
O8 Gd1 O1 132.7(2) . . ?
O2 Gd1 O1 51.43(16) . . ?
O4 Gd1 O1 70.41(19) . . ?
O10 Gd1 O5 125.44(15) . . ?
O7 Gd1 O5 70.57(18) . . ?
O9 Gd1 O5 142.37(17) . . ?
O8 Gd1 O5 129.49(18) . . ?
O2 Gd1 O5 74.11(16) . . ?
O4 Gd1 O5 50.68(14) . . ?
O1 Gd1 O5 97.84(18) . . ?
O10 Gd1 N3 154.87(16) . . ?
O7 Gd1 N3 90.26(17) . . ?
O9 Gd1 N3 82.97(17) . . ?
O8 Gd1 N3 78.34(17) . . ?
O2 Gd1 N3 73.43(16) . . ?
O4 Gd1 N3 122.93(16) . . ?
O1 Gd1 N3 124.09(17) . . ?
O5 Gd1 N3 72.25(15) . . ?
O10 Gd1 N1 100.63(16) . . ?
O7 Gd1 N1 66.34(19) . . ?
O9 Gd1 N1 154.8(2) . . ?
O8 Gd1 N1 135.56(19) . . ?
O2 Gd1 N1 84.01(18) . . ?
O4 Gd1 N1 25.78(15) . . ?
O1 Gd1 N1 86.54(19) . . ?
O5 Gd1 N1 25.29(14) . . ?
N3 Gd1 N1 97.34(16) . . ?
O10 Gd1 N2 99.93(17) . . ?
O7 Gd1 N2 152.85(17) . . ?
O9 Gd1 N2 68.15(19) . . ?
O8 Gd1 N2 137.45(18) . . ?
O2 Gd1 N2 25.82(15) . . ?
O4 Gd1 N2 81.01(19) . . ?
O1 Gd1 N2 25.79(15) . . ?
O5 Gd1 N2 87.59(18) . . ?
N3 Gd1 N2 98.43(17) . . ?
N1 Gd1 N2 86.98(19) . . ?
N2 O1 Gd1 95.5(4) . . ?
N2 O2 Gd1 97.1(4) . . ?
N1 O4 Gd1 95.7(3) . . ?
N1 O5 Gd1 94.6(4) . . ?
C10 O10 Gd1 129.2(4) . . ?
O6 N1 O5 121.4(6) . . ?
O6 N1 O4 121.4(6) . . ?
O5 N1 O4 117.2(6) . . ?
O6 N1 Gd1 166.5(5) . . ?
O5 N1 Gd1 60.1(3) . . ?
O4 N1 Gd1 58.5(3) . . ?
O3 N2 O1 123.5(6) . . ?
O3 N2 O2 121.2(6) . . ?
O1 N2 O2 115.2(6) . . ?
O3 N2 Gd1 172.6(5) . . ?
O1 N2 Gd1 58.7(3) . . ?
O2 N2 Gd1 57.1(3) . . ?
C2 N3 C1 102.7(5) . . ?
C2 N3 Gd1 132.0(4) . . ?
C1 N3 Gd1 124.2(4) . . ?
C1 N4 N5 101.8(5) . . ?
C2 N5 N4 109.8(5) . . ?
C2 N5 C3 131.5(5) . . ?
N4 N5 C3 118.7(5) . . ?
C3 N6 C7 114.9(5) . . ?
C8 N7 N8 110.3(5) . . ?
C8 N7 C7 128.3(5) . . ?
N8 N7 C7 121.4(5) . . ?
C9 N8 N7 101.3(5) . . ?
C8 N9 C9 102.6(6) . . ?
N4 C1 N3 115.3(6) . . ?
N3 C2 N5 110.4(5) . . ?
N6 C3 C4 126.0(5) . . ?
N6 C3 N5 113.9(5) . . ?
C4 C3 N5 120.1(5) . . ?
C5 C4 C3 117.0(6) . . ?
C4 C5 C6 120.2(6) . . ?
C5 C6 C7 117.1(6) . . ?
N6 C7 C6 124.7(6) . . ?
N6 C7 N7 115.0(5) . . ?
C6 C7 N7 120.3(5) . . ?
N9 C8 N7 109.7(6) . . ?
N8 C9 N9 116.1(6) . . ?
C12 N10 C11 102.6(6) . . ?
C11 N11 N12 102.0(6) . . ?
C12 N12 N11 109.2(5) . . ?
C12 N12 C13 128.7(6) . . ?
N11 N12 C13 122.0(5) . . ?
C13 N13 C17 116.0(6) . . ?
C18 N14 N15 109.7(5) . . ?
C18 N14 C17 129.3(5) . . ?
N15 N14 C17 121.0(5) . . ?
C19 N15 N14 102.4(5) . . ?
C18 N16 C19 102.3(5) . . ?
N11 C11 N10 115.2(6) . . ?
N10 C12 N12 110.9(6) . . ?
N13 C13 C14 125.0(6) . . ?
N13 C13 N12 114.4(6) . . ?
C14 C13 N12 120.6(6) . . ?
C15 C14 C13 116.9(6) . . ?
C14 C15 C16 119.6(6) . . ?
C17 C16 C15 117.9(6) . . ?
N13 C17 C16 124.5(6) . . ?
N13 C17 N14 114.3(6) . . ?
C16 C17 N14 121.2(6) . . ?
N16 C18 N14 110.0(5) . . ?
N15 C19 N16 115.5(6) . . ?
C21 N17 C20 101.8(5) . . ?
C20 N18 N19 102.3(5) . . ?
C21 N19 N18 109.7(5) . . ?
C21 N19 C22 128.1(5) . . ?
N18 N19 C22 122.2(5) . . ?
C22 N20 C26 116.5(5) . . ?
C27 N21 N22 109.9(5) . . ?
C27 N21 C26 128.6(5) . . ?
N22 N21 C26 121.6(5) . . ?
C28 N22 N21 101.2(5) . . ?
C27 N23 C28 103.0(6) . . ?
N18 C20 N17 115.8(6) . . ?
N17 C21 N19 110.3(6) . . ?
N20 C22 C23 125.0(6) . . ?
N20 C22 N19 114.9(5) . . ?
C23 C22 N19 120.1(5) . . ?
C24 C23 C22 116.8(6) . . ?
C23 C24 C25 119.4(6) . . ?
C26 C25 C24 118.2(6) . . ?
N20 C26 C25 124.1(6) . . ?
N20 C26 N21 114.8(5) . . ?
C25 C26 N21 121.0(5) . . ?
N23 C27 N21 110.0(6) . . ?
N22 C28 N23 115.9(6) . . ?
O12 Cl1 O14 109.4(6) . . ?
O12 Cl1 O11 109.0(5) . . ?
O14 Cl1 O11 111.2(5) . . ?
O12 Cl1 O13 108.9(7) . . ?
O14 Cl1 O13 107.8(5) . . ?
O11 Cl1 O13 110.4(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7OA N10 0.84(2) 2.02(5) 2.746(7) 145(7) .
O7 H7OB O1S 0.84(2) 1.98(6) 2.589(7) 129(7) 2_666
O8 H8OA O14 0.84(2) 1.995(9) 2.835(9) 178(6) .
O8 H8OB O11 0.84(2) 2.34(3) 3.113(9) 154(6) 2_666
O8 H8OB O12 0.84(2) 2.45(4) 3.167(11) 144(6) 2_666
O9 H9OA N17 0.84(2) 1.924(14) 2.751(7) 168(6) .
O9 H9OB N23 0.84(2) 1.962(18) 2.773(7) 162(6) 2_566
O10 H10 N16 0.84(2) 1.93 2.707(7) 152(7) 2_666
O1S H1S N9 0.84(2) 1.944(17) 2.775(8) 170(9) .

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.140


# Attachment '1-GdNO3.cif'

data_1-GdNO3
_database_code_depnum_ccdc_archive 'CCDC 612131'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
((GD(iii)(btp)(NO3)2(H2O)4)2btp H2O MeOH NO3) (btp=2,6-bis(N1-
1,2,4-triazolyl)pyridine)
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H33 Gd N24 O14'
_chemical_formula_weight         1101.04

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'
Gd Gd -0.1653 3.9035 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.3789(18)
_cell_length_b                   15.428(3)
_cell_length_c                   16.034(3)
_cell_angle_alpha                61.427(2)
_cell_angle_beta                 80.926(3)
_cell_angle_gamma                72.591(3)
_cell_volume                     2151.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    233(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1102
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_type   'pseudoazimuthal scan(SADABS)'
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_T_max  0.6854
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      233(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 SMART Area Detector'
_diffrn_measurement_method       '\w-rotation with narrow frames (0.3 \%)'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19231
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         28.02
_reflns_number_total             10017
_reflns_number_gt                8614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.4871P] 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         10017
_refine_ls_number_parameters     656
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_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 0.67892(2) 0.349206(13) 0.253252(12) 0.02964(7) Uani 1 1 d . . .
N1 N 0.5590(4) 0.2513(3) 0.1780(3) 0.0413(8) Uani 1 1 d . . .
N2 N 0.9173(4) 0.2663(3) 0.1645(3) 0.0432(8) Uani 1 1 d . . .
N3 N 0.7028(3) 0.2046(2) 0.4213(2) 0.0327(7) Uani 1 1 d . . .
N4 N 0.7572(4) 0.0391(2) 0.5321(2) 0.0361(7) Uani 1 1 d . . .
N5 N 0.6990(3) 0.1021(2) 0.5731(2) 0.0292(7) Uani 1 1 d . . .
N6 N 0.6275(3) 0.1281(2) 0.7055(2) 0.0259(6) Uani 1 1 d . . .
N7 N 0.5536(3) 0.1640(2) 0.8322(2) 0.0284(6) Uani 1 1 d . . .
N8 N 0.5381(4) 0.1343(3) 0.9278(2) 0.0397(8) Uani 1 1 d . . .
N9 N 0.4697(4) 0.3057(2) 0.8434(2) 0.0376(8) Uani 1 1 d . . .
N10 N 1.2711(4) 0.5815(3) 0.1664(3) 0.0423(8) Uani 1 1 d . . .
N11 N 1.2104(4) 0.7477(3) 0.0595(2) 0.0437(9) Uani 1 1 d . . .
N12 N 1.1813(3) 0.7361(2) 0.1499(2) 0.0335(7) Uani 1 1 d . . .
N13 N 1.0974(3) 0.7938(2) 0.2608(2) 0.0317(7) Uani 1 1 d . . .
N14 N 1.0227(3) 0.8378(2) 0.3813(2) 0.0337(7) Uani 1 1 d . . .
N15 N 0.9594(4) 0.9054(3) 0.4162(3) 0.0479(9) Uani 1 1 d . . .
N16 N 1.0209(4) 0.7465(3) 0.5351(3) 0.0465(9) Uani 1 1 d . . .
N17 N 0.8936(4) 0.5863(3) 0.1974(3) 0.0476(9) Uani 1 1 d . . .
N18 N 0.8645(4) 0.7538(3) 0.0963(3) 0.0487(9) Uani 1 1 d . . .
N19 N 0.8237(3) 0.7394(3) 0.1868(2) 0.0367(8) Uani 1 1 d . . .
N20 N 0.7457(3) 0.7982(2) 0.2984(2) 0.0328(7) Uani 1 1 d . . .
N21 N 0.6667(3) 0.8471(2) 0.4167(2) 0.0348(7) Uani 1 1 d . . .
N22 N 0.6043(4) 0.9184(3) 0.4478(2) 0.0416(8) Uani 1 1 d . . .
N23 N 0.6525(4) 0.7595(3) 0.5710(3) 0.0472(9) Uani 1 1 d . . .
O1 O 0.5979(3) 0.4367(2) 0.3489(2) 0.0479(8) Uani 1 1 d D . .
H1OA H 0.645(3) 0.452(4) 0.375(3) 0.072 Uiso 1 1 d D . .
H1OB H 0.5151(9) 0.456(4) 0.359(4) 0.072 Uiso 1 1 d D . .
O2 O 0.8682(3) 0.3839(2) 0.2874(2) 0.0454(7) Uani 1 1 d D . .
H2OA H 0.909(5) 0.352(3) 0.3390(18) 0.068 Uiso 1 1 d D . .
H2OB H 0.882(5) 0.4422(17) 0.255(3) 0.068 Uiso 1 1 d D . .
O3 O 0.6336(3) 0.5179(2) 0.13887(19) 0.0432(7) Uani 1 1 d D . .
H3OA H 0.603(5) 0.567(2) 0.152(3) 0.065 Uiso 1 1 d D . .
H3OB H 0.652(5) 0.539(3) 0.0806(8) 0.065 Uiso 1 1 d D . .
O4 O 0.4370(3) 0.3858(2) 0.2657(2) 0.0469(7) Uani 1 1 d D . .
H4OA H 0.396(4) 0.345(3) 0.309(3) 0.070 Uiso 1 1 d D . .
H4OB H 0.384(3) 0.4426(17) 0.234(3) 0.070 Uiso 1 1 d D . .
O5 O 0.5985(3) 0.2051(2) 0.2621(2) 0.0490(8) Uani 1 1 d . . .
O6 O 0.5856(3) 0.3359(2) 0.12520(19) 0.0461(7) Uani 1 1 d . . .
O7 O 0.4958(4) 0.2165(3) 0.1481(3) 0.0632(10) Uani 1 1 d . . .
O8 O 0.8757(3) 0.2131(2) 0.2470(2) 0.0571(9) Uani 1 1 d . . .
O9 O 0.8496(3) 0.3575(2) 0.1227(2) 0.0429(7) Uani 1 1 d . . .
O10 O 1.0168(4) 0.2307(3) 0.1282(3) 0.0712(11) Uani 1 1 d . . .
O12 O 0.2724(4) 0.5135(3) 0.5463(3) 0.0709(11) Uani 1 1 d . . .
O13 O 0.3385(4) 0.4837(3) 0.4257(3) 0.0695(10) Uani 1 1 d . . .
O14 O 0.6990(7) 0.5797(7) -0.0411(4) 0.232(6) Uani 1 1 d . . .
H14 H 0.6856 0.5224 -0.0206 0.348 Uiso 1 1 calc R . .
C1 C 0.6682(4) 0.2001(3) 0.5058(3) 0.0315(8) Uani 1 1 d . . .
H1 H 0.6281 0.2568 0.5173 0.038 Uiso 1 1 calc R . .
C2 C 0.7559(4) 0.1042(3) 0.4414(3) 0.0364(9) Uani 1 1 d . . .
H2 H 0.7889 0.0834 0.3940 0.044 Uiso 1 1 calc R . .
C3 C 0.6797(3) 0.0595(3) 0.6735(2) 0.0263(7) Uani 1 1 d . . .
C4 C 0.7149(4) -0.0451(3) 0.7290(3) 0.0331(8) Uani 1 1 d . . .
H4 H 0.7522 -0.0899 0.7022 0.040 Uiso 1 1 calc R . .
C5 C 0.6928(4) -0.0807(3) 0.8254(3) 0.0334(8) Uani 1 1 d . . .
H5 H 0.7160 -0.1513 0.8661 0.040 Uiso 1 1 calc R . .
C6 C 0.6366(4) -0.0128(3) 0.8625(3) 0.0310(8) Uani 1 1 d . . .
H6 H 0.6187 -0.0355 0.9279 0.037 Uiso 1 1 calc R . .
C7 C 0.6079(4) 0.0899(3) 0.7990(2) 0.0284(8) Uani 1 1 d . . .
C8 C 0.5128(4) 0.2664(3) 0.7838(3) 0.0344(8) Uani 1 1 d . . .
H8 H 0.5146 0.3043 0.7173 0.041 Uiso 1 1 calc R . .
C9 C 0.4880(5) 0.2222(3) 0.9289(3) 0.0401(10) Uani 1 1 d . . .
H9 H 0.4660 0.2270 0.9859 0.048 Uiso 1 1 calc R . .
C10 C 1.2194(4) 0.6363(3) 0.2118(3) 0.0394(9) Uani 1 1 d . . .
H10 H 1.2103 0.6095 0.2782 0.047 Uiso 1 1 calc R . .
C11 C 1.2631(5) 0.6529(4) 0.0742(3) 0.0468(11) Uani 1 1 d . . .
H11 H 1.2931 0.6358 0.0242 0.056 Uiso 1 1 calc R . .
C12 C 1.1250(4) 0.8206(3) 0.1692(3) 0.0299(8) Uani 1 1 d . . .
C13 C 1.1050(4) 0.9193(3) 0.0980(3) 0.0383(9) Uani 1 1 d . . .
H13 H 1.1260 0.9334 0.0343 0.046 Uiso 1 1 calc R . .
C14 C 1.0527(4) 0.9969(3) 0.1236(3) 0.0417(10) Uani 1 1 d . . .
H14A H 1.0387 1.0655 0.0772 0.050 Uiso 1 1 calc R . .
C15 C 1.0209(4) 0.9730(3) 0.2185(3) 0.0368(9) Uani 1 1 d . . .
H15 H 0.9838 1.0240 0.2380 0.044 Uiso 1 1 calc R . .
C16 C 1.0466(4) 0.8709(3) 0.2822(3) 0.0305(8) Uani 1 1 d . . .
C17 C 1.0576(5) 0.7438(3) 0.4533(3) 0.0443(10) Uani 1 1 d . . .
H17 H 1.1016 0.6845 0.4468 0.053 Uiso 1 1 calc R . .
C18 C 0.9614(5) 0.8456(4) 0.5082(3) 0.0465(11) Uani 1 1 d . . .
H18 H 0.9237 0.8707 0.5522 0.056 Uiso 1 1 calc R . .
C19 C 0.8420(5) 0.6394(3) 0.2450(3) 0.0454(11) Uani 1 1 d . . .
H19 H 0.8212 0.6110 0.3104 0.054 Uiso 1 1 calc R . .
C20 C 0.9048(5) 0.6600(4) 0.1081(3) 0.0501(11) Uani 1 1 d . . .
H20 H 0.9396 0.6446 0.0576 0.060 Uiso 1 1 calc R . .
C21 C 0.7693(4) 0.8233(3) 0.2072(3) 0.0327(8) Uani 1 1 d . . .
C22 C 0.7437(4) 0.9217(3) 0.1342(3) 0.0387(9) Uani 1 1 d . . .
H22 H 0.7606 0.9349 0.0704 0.046 Uiso 1 1 calc R . .
C23 C 0.6922(4) 1.0000(3) 0.1590(3) 0.0415(10) Uani 1 1 d . . .
H23 H 0.6753 1.0683 0.1117 0.050 Uiso 1 1 calc R . .
C24 C 0.6656(4) 0.9780(3) 0.2534(3) 0.0371(9) Uani 1 1 d . . .
H24 H 0.6299 1.0297 0.2722 0.045 Uiso 1 1 calc R . .
C25 C 0.6942(4) 0.8755(3) 0.3187(3) 0.0317(8) Uani 1 1 d . . .
C26 C 0.6943(4) 0.7536(3) 0.4912(3) 0.0431(10) Uani 1 1 d . . .
H26 H 0.7372 0.6927 0.4872 0.052 Uiso 1 1 calc R . .
C27 C 0.5983(4) 0.8622(3) 0.5398(3) 0.0434(10) Uani 1 1 d . . .
H27 H 0.5597 0.8903 0.5815 0.052 Uiso 1 1 calc R . .
C28 C 0.8138(8) 0.5841(6) -0.0937(5) 0.093(2) Uani 1 1 d . . .
H28A H 0.7976 0.6463 -0.1534 0.140 Uiso 1 1 calc R . .
H28B H 0.8432 0.5254 -0.1062 0.140 Uiso 1 1 calc R . .
H28C H 0.8833 0.5837 -0.0595 0.140 Uiso 1 1 calc R . .
N24 N 0.3566(7) 0.4653(7) 0.5083(5) 0.0502(17) Uani 0.673(8) 1 d P A 1
O11 O 0.4545(6) 0.3982(4) 0.5531(3) 0.0609(19) Uani 0.673(8) 1 d P A 1
N24* N 0.3363(17) 0.5299(16) 0.4708(13) 0.061(4) Uani 0.327(8) 1 d P A 2
O11* O 0.3911(14) 0.6017(8) 0.4356(8) 0.068(4) Uani 0.327(8) 1 d P A 2
O15 O 0.0185(16) 0.5155(13) 0.4575(8) 0.152(6) Uani 0.50 1 d P B -1

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 0.04323(12) 0.02239(9) 0.02100(9) -0.01151(7) 0.00338(7) -0.00459(7)
N1 0.049(2) 0.040(2) 0.041(2) -0.0259(17) -0.0045(16) -0.0035(17)
N2 0.048(2) 0.039(2) 0.042(2) -0.0225(17) 0.0118(17) -0.0097(17)
N3 0.049(2) 0.0265(16) 0.0215(15) -0.0120(13) 0.0025(14) -0.0083(14)
N4 0.052(2) 0.0275(16) 0.0278(16) -0.0173(14) 0.0041(15) -0.0035(15)
N5 0.0362(17) 0.0265(15) 0.0255(15) -0.0139(13) 0.0024(13) -0.0070(13)
N6 0.0272(15) 0.0268(15) 0.0239(14) -0.0123(12) 0.0012(12) -0.0070(12)
N7 0.0354(17) 0.0260(15) 0.0223(15) -0.0117(12) 0.0024(12) -0.0063(13)
N8 0.061(2) 0.0341(18) 0.0215(16) -0.0127(14) 0.0071(15) -0.0137(16)
N9 0.050(2) 0.0295(17) 0.0315(17) -0.0156(14) 0.0026(15) -0.0071(15)
N10 0.050(2) 0.0388(19) 0.040(2) -0.0232(16) 0.0069(16) -0.0088(16)
N11 0.056(2) 0.048(2) 0.0300(18) -0.0229(17) 0.0075(16) -0.0135(18)
N12 0.0395(18) 0.0353(17) 0.0272(16) -0.0166(14) 0.0034(13) -0.0094(14)
N13 0.0310(16) 0.0323(17) 0.0318(17) -0.0160(14) 0.0011(13) -0.0065(13)
N14 0.0372(18) 0.0309(17) 0.0340(18) -0.0181(14) -0.0008(14) -0.0045(14)
N15 0.056(2) 0.040(2) 0.047(2) -0.0285(18) 0.0018(18) 0.0020(17)
N16 0.056(2) 0.044(2) 0.0357(19) -0.0206(17) -0.0023(17) -0.0029(18)
N17 0.058(2) 0.043(2) 0.046(2) -0.0257(18) 0.0044(18) -0.0118(18)
N18 0.065(3) 0.048(2) 0.0342(19) -0.0228(17) 0.0124(17) -0.0163(19)
N19 0.0415(19) 0.0377(18) 0.0350(18) -0.0202(15) 0.0095(15) -0.0145(15)
N20 0.0318(17) 0.0350(17) 0.0327(17) -0.0167(14) 0.0050(13) -0.0108(14)
N21 0.0361(18) 0.0327(17) 0.0371(18) -0.0187(15) 0.0061(14) -0.0099(14)
N22 0.050(2) 0.0381(19) 0.040(2) -0.0236(16) 0.0102(16) -0.0111(16)
N23 0.058(2) 0.044(2) 0.0351(19) -0.0179(17) 0.0110(17) -0.0145(18)
O1 0.064(2) 0.0471(18) 0.0381(17) -0.0299(15) 0.0075(16) -0.0086(17)
O2 0.063(2) 0.0400(17) 0.0366(16) -0.0170(14) -0.0100(14) -0.0139(15)
O3 0.073(2) 0.0246(14) 0.0255(14) -0.0123(11) 0.0057(14) -0.0049(14)
O4 0.0476(18) 0.0356(16) 0.0436(18) -0.0141(14) 0.0118(14) -0.0052(14)
O5 0.074(2) 0.0318(15) 0.0400(17) -0.0148(13) -0.0195(15) -0.0063(15)
O6 0.062(2) 0.0524(19) 0.0250(14) -0.0163(14) 0.0057(13) -0.0229(16)
O7 0.082(3) 0.054(2) 0.066(2) -0.0293(19) -0.0265(19) -0.0180(19)
O8 0.064(2) 0.0318(16) 0.055(2) -0.0153(15) 0.0251(17) -0.0057(15)
O9 0.0475(17) 0.0426(17) 0.0323(15) -0.0178(13) 0.0036(13) -0.0045(14)
O10 0.062(2) 0.060(2) 0.077(3) -0.035(2) 0.035(2) -0.0075(18)
O12 0.082(3) 0.088(3) 0.057(2) -0.051(2) 0.018(2) -0.019(2)
O13 0.087(3) 0.083(3) 0.046(2) -0.043(2) -0.0008(18) -0.008(2)
O14 0.154(6) 0.292(10) 0.042(3) -0.015(4) 0.002(3) 0.115(6)
C1 0.040(2) 0.0239(17) 0.0295(19) -0.0128(15) 0.0021(16) -0.0066(16)
C2 0.052(2) 0.0305(19) 0.0268(19) -0.0175(16) 0.0019(17) -0.0040(18)
C3 0.0278(18) 0.0278(18) 0.0233(17) -0.0109(14) 0.0017(14) -0.0094(15)
C4 0.044(2) 0.0264(18) 0.0293(19) -0.0142(16) 0.0028(16) -0.0093(17)
C5 0.043(2) 0.0223(17) 0.0304(19) -0.0092(15) 0.0012(16) -0.0081(16)
C6 0.040(2) 0.0280(18) 0.0220(17) -0.0088(15) 0.0014(15) -0.0105(16)
C7 0.0324(19) 0.0281(18) 0.0249(18) -0.0119(15) 0.0032(14) -0.0102(15)
C8 0.048(2) 0.0253(18) 0.0263(19) -0.0114(15) -0.0002(16) -0.0056(17)
C9 0.059(3) 0.037(2) 0.0262(19) -0.0176(17) 0.0078(18) -0.013(2)
C10 0.048(2) 0.037(2) 0.032(2) -0.0159(18) 0.0038(18) -0.0113(19)
C11 0.057(3) 0.052(3) 0.038(2) -0.028(2) 0.010(2) -0.016(2)
C12 0.0270(18) 0.0318(19) 0.033(2) -0.0175(16) 0.0014(15) -0.0071(15)
C13 0.040(2) 0.037(2) 0.033(2) -0.0123(18) 0.0017(17) -0.0101(18)
C14 0.043(2) 0.032(2) 0.044(2) -0.0137(19) -0.0014(19) -0.0086(18)
C15 0.039(2) 0.032(2) 0.040(2) -0.0191(18) -0.0037(17) -0.0030(17)
C16 0.0280(19) 0.0331(19) 0.0295(19) -0.0145(16) 0.0008(15) -0.0071(15)
C17 0.053(3) 0.039(2) 0.040(2) -0.022(2) -0.004(2) -0.001(2)
C18 0.055(3) 0.049(3) 0.040(2) -0.030(2) 0.002(2) -0.004(2)
C19 0.058(3) 0.040(2) 0.040(2) -0.021(2) 0.009(2) -0.016(2)
C20 0.061(3) 0.050(3) 0.045(3) -0.030(2) 0.009(2) -0.014(2)
C21 0.0292(19) 0.035(2) 0.038(2) -0.0196(17) 0.0034(16) -0.0104(16)
C22 0.043(2) 0.043(2) 0.029(2) -0.0136(18) 0.0052(17) -0.0167(19)
C23 0.047(2) 0.033(2) 0.040(2) -0.0121(18) -0.0004(19) -0.0122(19)
C24 0.042(2) 0.032(2) 0.038(2) -0.0170(18) -0.0011(17) -0.0070(17)
C25 0.0289(19) 0.035(2) 0.034(2) -0.0170(17) 0.0038(15) -0.0119(16)
C26 0.053(3) 0.035(2) 0.038(2) -0.0168(19) 0.0103(19) -0.0118(19)
C27 0.048(2) 0.047(2) 0.043(2) -0.027(2) 0.0114(19) -0.018(2)
C28 0.114(6) 0.086(5) 0.091(5) -0.051(4) 0.015(4) -0.030(4)
N24 0.070(5) 0.049(4) 0.037(4) -0.027(3) 0.011(3) -0.016(4)
O11 0.091(5) 0.042(3) 0.037(3) -0.014(2) -0.005(3) -0.003(3)
N24* 0.078(10) 0.056(10) 0.055(10) -0.035(9) 0.012(8) -0.014(9)
O11* 0.112(11) 0.042(6) 0.046(6) -0.019(5) 0.014(6) -0.024(6)
O15 0.163(12) 0.172(13) 0.119(11) -0.029(12) -0.054(12) -0.079(10)

_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 O3 2.309(3) . ?
Gd1 O2 2.386(3) . ?
Gd1 O4 2.401(3) . ?
Gd1 O1 2.404(3) . ?
Gd1 O8 2.483(3) . ?
Gd1 O9 2.500(3) . ?
Gd1 O6 2.519(3) . ?
Gd1 O5 2.535(3) . ?
Gd1 N3 2.535(3) . ?
Gd1 N2 2.919(3) . ?
Gd1 N1 2.937(4) . ?
N1 O7 1.228(4) . ?
N1 O5 1.255(4) . ?
N1 O6 1.257(4) . ?
N2 O10 1.218(4) . ?
N2 O9 1.256(4) . ?
N2 O8 1.265(4) . ?
N3 C1 1.319(5) . ?
N3 C2 1.370(5) . ?
N4 C2 1.313(5) . ?
N4 N5 1.370(4) . ?
N5 C1 1.347(5) . ?
N5 C3 1.424(4) . ?
N6 C3 1.328(4) . ?
N6 C7 1.330(4) . ?
N7 C8 1.344(5) . ?
N7 N8 1.371(4) . ?
N7 C7 1.418(4) . ?
N8 C9 1.307(5) . ?
N9 C8 1.318(5) . ?
N9 C9 1.349(5) . ?
N10 C10 1.313(5) . ?
N10 C11 1.354(6) . ?
N11 C11 1.314(6) . ?
N11 N12 1.367(4) . ?
N12 C10 1.345(5) . ?
N12 C12 1.417(5) . ?
N13 C12 1.329(5) . ?
N13 C16 1.330(5) . ?
N14 C17 1.335(5) . ?
N14 N15 1.364(4) . ?
N14 C16 1.422(5) . ?
N15 C18 1.313(6) . ?
N16 C17 1.325(5) . ?
N16 C18 1.339(6) . ?
N17 C19 1.322(5) . ?
N17 C20 1.351(6) . ?
N18 C20 1.307(6) . ?
N18 N19 1.374(4) . ?
N19 C19 1.338(5) . ?
N19 C21 1.418(5) . ?
N20 C21 1.323(5) . ?
N20 C25 1.324(5) . ?
N21 C26 1.342(5) . ?
N21 N22 1.369(4) . ?
N21 C25 1.420(5) . ?
N22 C27 1.309(5) . ?
N23 C26 1.320(5) . ?
N23 C27 1.369(6) . ?
O12 N24* 1.234(15) . ?
O12 N24 1.251(7) . ?
O13 N24* 1.228(15) . ?
O13 N24 1.247(7) . ?
O14 C28 1.347(9) . ?
C3 C4 1.381(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.383(5) . ?
C6 C7 1.380(5) . ?
C12 C13 1.374(5) . ?
C13 C14 1.382(6) . ?
C14 C15 1.391(6) . ?
C15 C16 1.376(5) . ?
C21 C22 1.380(6) . ?
C22 C23 1.382(6) . ?
C23 C24 1.384(6) . ?
C24 C25 1.384(5) . ?
N24 O11 1.229(10) . ?
N24* O11* 1.24(2) . ?

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 Gd1 O2 84.57(11) . . ?
O3 Gd1 O4 82.59(11) . . ?
O2 Gd1 O4 142.54(11) . . ?
O3 Gd1 O1 78.51(11) . . ?
O2 Gd1 O1 72.56(12) . . ?
O4 Gd1 O1 70.44(12) . . ?
O3 Gd1 O8 124.21(10) . . ?
O2 Gd1 O8 75.38(12) . . ?
O4 Gd1 O8 139.53(11) . . ?
O1 Gd1 O8 138.25(12) . . ?
O3 Gd1 O9 73.66(10) . . ?
O2 Gd1 O9 72.82(10) . . ?
O4 Gd1 O9 135.20(11) . . ?
O1 Gd1 O9 137.05(11) . . ?
O8 Gd1 O9 50.82(10) . . ?
O3 Gd1 O6 79.91(10) . . ?
O2 Gd1 O6 141.61(10) . . ?
O4 Gd1 O6 69.63(11) . . ?
O1 Gd1 O6 136.49(11) . . ?
O8 Gd1 O6 84.77(12) . . ?
O9 Gd1 O6 69.18(10) . . ?
O3 Gd1 O5 128.35(11) . . ?
O2 Gd1 O5 141.97(10) . . ?
O4 Gd1 O5 69.39(11) . . ?
O1 Gd1 O5 126.42(11) . . ?
O8 Gd1 O5 70.14(11) . . ?
O9 Gd1 O5 96.53(10) . . ?
O6 Gd1 O5 50.24(9) . . ?
O3 Gd1 N3 155.28(10) . . ?
O2 Gd1 N3 85.66(11) . . ?
O4 Gd1 N3 91.60(11) . . ?
O1 Gd1 N3 76.91(11) . . ?
O8 Gd1 N3 74.65(10) . . ?
O9 Gd1 N3 124.52(10) . . ?
O6 Gd1 N3 120.57(10) . . ?
O5 Gd1 N3 70.33(10) . . ?
O3 Gd1 N2 98.86(10) . . ?
O2 Gd1 N2 72.32(11) . . ?
O4 Gd1 N2 144.50(11) . . ?
O1 Gd1 N2 144.87(11) . . ?
O8 Gd1 N2 25.49(10) . . ?
O9 Gd1 N2 25.33(9) . . ?
O6 Gd1 N2 75.69(11) . . ?
O5 Gd1 N2 82.88(10) . . ?
N3 Gd1 N2 99.70(10) . . ?
O3 Gd1 N1 103.78(11) . . ?
O2 Gd1 N1 151.98(11) . . ?
O4 Gd1 N1 65.48(11) . . ?
O1 Gd1 N1 135.01(11) . . ?
O8 Gd1 N1 77.93(11) . . ?
O9 Gd1 N1 83.81(10) . . ?
O6 Gd1 N1 25.19(9) . . ?
O5 Gd1 N1 25.17(9) . . ?
N3 Gd1 N1 95.43(10) . . ?
N2 Gd1 N1 79.93(10) . . ?
O7 N1 O5 121.9(4) . . ?
O7 N1 O6 120.9(4) . . ?
O5 N1 O6 117.3(3) . . ?
O7 N1 Gd1 173.2(3) . . ?
O5 N1 Gd1 59.21(19) . . ?
O6 N1 Gd1 58.47(19) . . ?
O10 N2 O9 122.3(4) . . ?
O10 N2 O8 121.7(4) . . ?
O9 N2 O8 116.0(3) . . ?
O10 N2 Gd1 179.3(3) . . ?
O9 N2 Gd1 58.34(18) . . ?
O8 N2 Gd1 57.62(19) . . ?
C1 N3 C2 103.2(3) . . ?
C1 N3 Gd1 133.8(2) . . ?
C2 N3 Gd1 122.9(2) . . ?
C2 N4 N5 102.2(3) . . ?
C1 N5 N4 110.0(3) . . ?
C1 N5 C3 130.2(3) . . ?
N4 N5 C3 119.8(3) . . ?
C3 N6 C7 115.4(3) . . ?
C8 N7 N8 109.6(3) . . ?
C8 N7 C7 130.3(3) . . ?
N8 N7 C7 120.1(3) . . ?
C9 N8 N7 101.5(3) . . ?
C8 N9 C9 102.7(3) . . ?
C10 N10 C11 102.9(4) . . ?
C11 N11 N12 102.2(3) . . ?
C10 N12 N11 109.1(3) . . ?
C10 N12 C12 128.6(3) . . ?
N11 N12 C12 122.2(3) . . ?
C12 N13 C16 115.4(3) . . ?
C17 N14 N15 109.5(3) . . ?
C17 N14 C16 129.1(3) . . ?
N15 N14 C16 121.4(3) . . ?
C18 N15 N14 102.1(3) . . ?
C17 N16 C18 103.0(4) . . ?
C19 N17 C20 102.5(4) . . ?
C20 N18 N19 101.7(4) . . ?
C19 N19 N18 109.4(3) . . ?
C19 N19 C21 129.3(3) . . ?
N18 N19 C21 121.3(3) . . ?
C21 N20 C25 115.6(3) . . ?
C26 N21 N22 109.6(3) . . ?
C26 N21 C25 128.9(3) . . ?
N22 N21 C25 121.5(3) . . ?
C27 N22 N21 102.4(3) . . ?
C26 N23 C27 102.6(4) . . ?
N1 O5 Gd1 95.6(2) . . ?
N1 O6 Gd1 96.3(2) . . ?
N2 O8 Gd1 96.9(2) . . ?
N2 O9 Gd1 96.3(2) . . ?
N24* O12 N24 40.5(8) . . ?
N24* O13 N24 40.7(8) . . ?
N3 C1 N5 109.7(3) . . ?
N4 C2 N3 114.8(3) . . ?
N6 C3 C4 125.4(3) . . ?
N6 C3 N5 114.5(3) . . ?
C4 C3 N5 120.1(3) . . ?
C5 C4 C3 116.8(3) . . ?
C4 C5 C6 120.2(3) . . ?
C7 C6 C5 116.9(3) . . ?
N6 C7 C6 125.2(3) . . ?
N6 C7 N7 114.7(3) . . ?
C6 C7 N7 120.1(3) . . ?
N9 C8 N7 110.0(3) . . ?
N8 C9 N9 116.2(3) . . ?
N10 C10 N12 110.5(4) . . ?
N11 C11 N10 115.3(4) . . ?
N13 C12 C13 125.2(4) . . ?
N13 C12 N12 113.4(3) . . ?
C13 C12 N12 121.4(3) . . ?
C12 C13 C14 117.5(4) . . ?
C13 C14 C15 119.6(4) . . ?
C16 C15 C14 116.7(4) . . ?
N13 C16 C15 125.6(4) . . ?
N13 C16 N14 113.0(3) . . ?
C15 C16 N14 121.4(3) . . ?
N16 C17 N14 110.0(4) . . ?
N15 C18 N16 115.5(4) . . ?
N17 C19 N19 110.3(4) . . ?
N18 C20 N17 116.0(4) . . ?
N20 C21 C22 125.2(4) . . ?
N20 C21 N19 114.9(3) . . ?
C22 C21 N19 119.9(4) . . ?
C21 C22 C23 117.0(4) . . ?
C22 C23 C24 120.1(4) . . ?
C23 C24 C25 116.4(4) . . ?
N20 C25 C24 125.6(4) . . ?
N20 C25 N21 114.8(3) . . ?
C24 C25 N21 119.6(3) . . ?
N23 C26 N21 110.3(4) . . ?
N22 C27 N23 115.1(4) . . ?
O11 N24 O13 120.2(6) . . ?
O11 N24 O12 120.1(6) . . ?
O13 N24 O12 119.6(7) . . ?
O13 N24* O12 122.5(15) . . ?
O13 N24* O11* 119.0(14) . . ?
O12 N24* O11* 118.2(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Gd1 N1 O7 -67(3) . . . . ?
O2 Gd1 N1 O7 -172(2) . . . . ?
O4 Gd1 N1 O7 8(3) . . . . ?
O1 Gd1 N1 O7 20(3) . . . . ?
O8 Gd1 N1 O7 170(3) . . . . ?
O9 Gd1 N1 O7 -139(3) . . . . ?
O6 Gd1 N1 O7 -86(3) . . . . ?
O5 Gd1 N1 O7 101(3) . . . . ?
N3 Gd1 N1 O7 97(3) . . . . ?
N2 Gd1 N1 O7 -164(3) . . . . ?
O3 Gd1 N1 O5 -168.6(2) . . . . ?
O2 Gd1 N1 O5 86.8(3) . . . . ?
O4 Gd1 N1 O5 -93.5(3) . . . . ?
O1 Gd1 N1 O5 -81.1(3) . . . . ?
O8 Gd1 N1 O5 68.8(2) . . . . ?
O9 Gd1 N1 O5 120.0(2) . . . . ?
O6 Gd1 N1 O5 172.4(4) . . . . ?
N3 Gd1 N1 O5 -4.2(2) . . . . ?
N2 Gd1 N1 O5 94.7(2) . . . . ?
O3 Gd1 N1 O6 19.0(3) . . . . ?
O2 Gd1 N1 O6 -85.7(3) . . . . ?
O4 Gd1 N1 O6 94.1(2) . . . . ?
O1 Gd1 N1 O6 106.5(3) . . . . ?
O8 Gd1 N1 O6 -103.6(2) . . . . ?
O9 Gd1 N1 O6 -52.4(2) . . . . ?
O5 Gd1 N1 O6 -172.4(4) . . . . ?
N3 Gd1 N1 O6 -176.6(2) . . . . ?
N2 Gd1 N1 O6 -77.7(2) . . . . ?
O3 Gd1 N2 O10 -172(100) . . . . ?
O2 Gd1 N2 O10 106(32) . . . . ?
O4 Gd1 N2 O10 -83(32) . . . . ?
O1 Gd1 N2 O10 105(32) . . . . ?
O8 Gd1 N2 O10 13(32) . . . . ?
O9 Gd1 N2 O10 -167(100) . . . . ?
O6 Gd1 N2 O10 -95(32) . . . . ?
O5 Gd1 N2 O10 -45(32) . . . . ?
N3 Gd1 N2 O10 24(32) . . . . ?
N1 Gd1 N2 O10 -70(32) . . . . ?
O3 Gd1 N2 O9 -5.7(3) . . . . ?
O2 Gd1 N2 O9 -87.1(2) . . . . ?
O4 Gd1 N2 O9 83.9(3) . . . . ?
O1 Gd1 N2 O9 -88.3(3) . . . . ?
O8 Gd1 N2 O9 179.9(4) . . . . ?
O6 Gd1 N2 O9 71.4(2) . . . . ?
O5 Gd1 N2 O9 122.1(2) . . . . ?
N3 Gd1 N2 O9 -169.3(2) . . . . ?
N1 Gd1 N2 O9 96.8(2) . . . . ?
O3 Gd1 N2 O8 174.4(3) . . . . ?
O2 Gd1 N2 O8 93.1(3) . . . . ?
O4 Gd1 N2 O8 -96.0(3) . . . . ?
O1 Gd1 N2 O8 91.8(3) . . . . ?
O9 Gd1 N2 O8 -179.9(4) . . . . ?
O6 Gd1 N2 O8 -108.5(3) . . . . ?
O5 Gd1 N2 O8 -57.8(3) . . . . ?
N3 Gd1 N2 O8 10.8(3) . . . . ?
N1 Gd1 N2 O8 -83.0(3) . . . . ?
O3 Gd1 N3 C1 11.5(5) . . . . ?
O2 Gd1 N3 C1 78.4(4) . . . . ?
O4 Gd1 N3 C1 -64.1(4) . . . . ?
O1 Gd1 N3 C1 5.3(4) . . . . ?
O8 Gd1 N3 C1 154.5(4) . . . . ?
O9 Gd1 N3 C1 144.1(3) . . . . ?
O6 Gd1 N3 C1 -131.3(3) . . . . ?
O5 Gd1 N3 C1 -131.6(4) . . . . ?
N2 Gd1 N3 C1 149.7(4) . . . . ?
N1 Gd1 N3 C1 -129.7(4) . . . . ?
O3 Gd1 N3 C2 -171.8(3) . . . . ?
O2 Gd1 N3 C2 -104.9(3) . . . . ?
O4 Gd1 N3 C2 112.6(3) . . . . ?
O1 Gd1 N3 C2 -177.9(3) . . . . ?
O8 Gd1 N3 C2 -28.8(3) . . . . ?
O9 Gd1 N3 C2 -39.2(3) . . . . ?
O6 Gd1 N3 C2 45.4(3) . . . . ?
O5 Gd1 N3 C2 45.1(3) . . . . ?
N2 Gd1 N3 C2 -33.6(3) . . . . ?
N1 Gd1 N3 C2 47.0(3) . . . . ?
C2 N4 N5 C1 -0.9(4) . . . . ?
C2 N4 N5 C3 179.1(3) . . . . ?
C8 N7 N8 C9 0.3(4) . . . . ?
C7 N7 N8 C9 179.5(3) . . . . ?
C11 N11 N12 C10 0.6(4) . . . . ?
C11 N11 N12 C12 178.2(4) . . . . ?
C17 N14 N15 C18 0.2(5) . . . . ?
C16 N14 N15 C18 -178.1(4) . . . . ?
C20 N18 N19 C19 -0.2(5) . . . . ?
C20 N18 N19 C21 -179.0(4) . . . . ?
C26 N21 N22 C27 -0.2(4) . . . . ?
C25 N21 N22 C27 -179.9(3) . . . . ?
O7 N1 O5 Gd1 -172.2(4) . . . . ?
O6 N1 O5 Gd1 7.3(4) . . . . ?
O3 Gd1 O5 N1 14.2(3) . . . . ?
O2 Gd1 O5 N1 -130.4(2) . . . . ?
O4 Gd1 O5 N1 76.0(2) . . . . ?
O1 Gd1 O5 N1 119.8(2) . . . . ?
O8 Gd1 O5 N1 -104.2(3) . . . . ?
O9 Gd1 O5 N1 -60.1(2) . . . . ?
O6 Gd1 O5 N1 -4.2(2) . . . . ?
N3 Gd1 O5 N1 175.5(3) . . . . ?
N2 Gd1 O5 N1 -81.5(2) . . . . ?
O7 N1 O6 Gd1 172.1(3) . . . . ?
O5 N1 O6 Gd1 -7.3(4) . . . . ?
O3 Gd1 O6 N1 -161.3(2) . . . . ?
O2 Gd1 O6 N1 131.0(2) . . . . ?
O4 Gd1 O6 N1 -75.5(2) . . . . ?
O1 Gd1 O6 N1 -100.0(3) . . . . ?
O8 Gd1 O6 N1 72.6(2) . . . . ?
O9 Gd1 O6 N1 122.5(3) . . . . ?
O5 Gd1 O6 N1 4.2(2) . . . . ?
N3 Gd1 O6 N1 3.9(3) . . . . ?
N2 Gd1 O6 N1 96.8(2) . . . . ?
O10 N2 O8 Gd1 -179.8(4) . . . . ?
O9 N2 O8 Gd1 -0.1(4) . . . . ?
O3 Gd1 O8 N2 -6.7(3) . . . . ?
O2 Gd1 O8 N2 -79.5(3) . . . . ?
O4 Gd1 O8 N2 117.1(3) . . . . ?
O1 Gd1 O8 N2 -120.3(3) . . . . ?
O9 Gd1 O8 N2 0.1(2) . . . . ?
O6 Gd1 O8 N2 67.4(3) . . . . ?
O5 Gd1 O8 N2 116.8(3) . . . . ?
N3 Gd1 O8 N2 -168.9(3) . . . . ?
N1 Gd1 O8 N2 91.9(3) . . . . ?
O10 N2 O9 Gd1 179.8(4) . . . . ?
O8 N2 O9 Gd1 0.1(4) . . . . ?
O3 Gd1 O9 N2 174.1(3) . . . . ?
O2 Gd1 O9 N2 84.8(2) . . . . ?
O4 Gd1 O9 N2 -125.0(2) . . . . ?
O1 Gd1 O9 N2 122.4(2) . . . . ?
O8 Gd1 O9 N2 -0.1(2) . . . . ?
O6 Gd1 O9 N2 -100.7(2) . . . . ?
O5 Gd1 O9 N2 -57.8(2) . . . . ?
N3 Gd1 O9 N2 12.8(3) . . . . ?
N1 Gd1 O9 N2 -79.5(2) . . . . ?
C2 N3 C1 N5 0.0(4) . . . . ?
Gd1 N3 C1 N5 177.2(2) . . . . ?
N4 N5 C1 N3 0.6(4) . . . . ?
C3 N5 C1 N3 -179.3(3) . . . . ?
N5 N4 C2 N3 0.9(5) . . . . ?
C1 N3 C2 N4 -0.6(5) . . . . ?
Gd1 N3 C2 N4 -178.2(3) . . . . ?
C7 N6 C3 C4 -0.7(5) . . . . ?
C7 N6 C3 N5 179.6(3) . . . . ?
C1 N5 C3 N6 -2.8(5) . . . . ?
N4 N5 C3 N6 177.3(3) . . . . ?
C1 N5 C3 C4 177.5(4) . . . . ?
N4 N5 C3 C4 -2.4(5) . . . . ?
N6 C3 C4 C5 0.5(6) . . . . ?
N5 C3 C4 C5 -179.7(3) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C3 N6 C7 C6 -0.4(5) . . . . ?
C3 N6 C7 N7 179.3(3) . . . . ?
C5 C6 C7 N6 1.5(6) . . . . ?
C5 C6 C7 N7 -178.2(3) . . . . ?
C8 N7 C7 N6 3.7(6) . . . . ?
N8 N7 C7 N6 -175.3(3) . . . . ?
C8 N7 C7 C6 -176.6(4) . . . . ?
N8 N7 C7 C6 4.5(5) . . . . ?
C9 N9 C8 N7 0.5(4) . . . . ?
N8 N7 C8 N9 -0.5(5) . . . . ?
C7 N7 C8 N9 -179.6(4) . . . . ?
N7 N8 C9 N9 0.0(5) . . . . ?
C8 N9 C9 N8 -0.3(5) . . . . ?
C11 N10 C10 N12 0.3(5) . . . . ?
N11 N12 C10 N10 -0.6(5) . . . . ?
C12 N12 C10 N10 -178.0(4) . . . . ?
N12 N11 C11 N10 -0.5(5) . . . . ?
C10 N10 C11 N11 0.1(5) . . . . ?
C16 N13 C12 C13 0.0(6) . . . . ?
C16 N13 C12 N12 178.9(3) . . . . ?
C10 N12 C12 N13 -6.2(6) . . . . ?
N11 N12 C12 N13 176.8(3) . . . . ?
C10 N12 C12 C13 172.8(4) . . . . ?
N11 N12 C12 C13 -4.3(6) . . . . ?
N13 C12 C13 C14 0.4(6) . . . . ?
N12 C12 C13 C14 -178.4(4) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C12 N13 C16 C15 0.2(6) . . . . ?
C12 N13 C16 N14 -178.3(3) . . . . ?
C14 C15 C16 N13 -0.8(6) . . . . ?
C14 C15 C16 N14 177.6(4) . . . . ?
C17 N14 C16 N13 8.2(6) . . . . ?
N15 N14 C16 N13 -173.9(3) . . . . ?
C17 N14 C16 C15 -170.5(4) . . . . ?
N15 N14 C16 C15 7.5(6) . . . . ?
C18 N16 C17 N14 0.9(5) . . . . ?
N15 N14 C17 N16 -0.7(5) . . . . ?
C16 N14 C17 N16 177.4(4) . . . . ?
N14 N15 C18 N16 0.4(5) . . . . ?
C17 N16 C18 N15 -0.8(6) . . . . ?
C20 N17 C19 N19 0.0(5) . . . . ?
N18 N19 C19 N17 0.1(5) . . . . ?
C21 N19 C19 N17 178.8(4) . . . . ?
N19 N18 C20 N17 0.3(6) . . . . ?
C19 N17 C20 N18 -0.2(6) . . . . ?
C25 N20 C21 C22 -0.5(6) . . . . ?
C25 N20 C21 N19 -179.7(3) . . . . ?
C19 N19 C21 N20 7.3(6) . . . . ?
N18 N19 C21 N20 -174.2(3) . . . . ?
C19 N19 C21 C22 -172.0(4) . . . . ?
N18 N19 C21 C22 6.6(6) . . . . ?
N20 C21 C22 C23 1.6(6) . . . . ?
N19 C21 C22 C23 -179.2(4) . . . . ?
C21 C22 C23 C24 -1.5(6) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C21 N20 C25 C24 -0.7(6) . . . . ?
C21 N20 C25 N21 178.6(3) . . . . ?
C23 C24 C25 N20 0.7(6) . . . . ?
C23 C24 C25 N21 -178.6(3) . . . . ?
C26 N21 C25 N20 5.2(6) . . . . ?
N22 N21 C25 N20 -175.2(3) . . . . ?
C26 N21 C25 C24 -175.4(4) . . . . ?
N22 N21 C25 C24 4.2(5) . . . . ?
C27 N23 C26 N21 -0.1(5) . . . . ?
N22 N21 C26 N23 0.2(5) . . . . ?
C25 N21 C26 N23 179.9(4) . . . . ?
N21 N22 C27 N23 0.1(5) . . . . ?
C26 N23 C27 N22 0.0(5) . . . . ?
N24* O13 N24 O11 -134.3(16) . . . . ?
N24* O13 N24 O12 47.7(13) . . . . ?
N24* O12 N24 O11 134.4(17) . . . . ?
N24* O12 N24 O13 -47.6(13) . . . . ?
N24 O13 N24* O12 -50.6(15) . . . . ?
N24 O13 N24* O11* 136(2) . . . . ?
N24 O12 N24* O13 50.6(14) . . . . ?
N24 O12 N24* O11* -135(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1OA O12 0.84(1) 1.962(10) 2.791(5) 169(4) 2_666
O1 H1OB O13 0.84(1) 2.005(17) 2.816(5) 162(5) .
O2 H2OB N17 0.84(1) 1.994(12) 2.822(5) 169(5) .
O2 H2OA N16 0.84(1) 1.942(10) 2.764(5) 166(4) 2_766
O3 H3OB O14 0.84(1) 1.774(6) 2.614(6) 177(5) .
O3 H3OA N9 0.84(1) 1.915(9) 2.746(4) 169(4) 2_666
O4 H4OB N10 0.84(1) 1.952(8) 2.788(5) 173(5) 1_455
O4 H4OA N23 0.84(1) 1.942(14) 2.758(5) 163(5) 2_666

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        28.02
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.095