# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Feng Luo'
_publ_contact_author_email       'LUOFENG 123456@MAIL.NANKAI.EDU.CN'

_publ_section_title              
;
Construction of Cu(II)-Gd(III) metal-organic framework
by the introduction of small, chiral amino acid molecule: hydrothermal
synthesis, structure, thermostability, and magnetic Studies
;
loop_
_publ_author_name
'Feng Luo.'
'Yun-xia Che.'
'Yu-ting Yang.'
'Ji-min Zheng.'

# Attachment 'Rshelxl.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 688410'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H36 Cu Gd2 N2 O23'
_chemical_formula_weight         1266.73

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'
Cu Cu 0.3201 1.2651 '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   C2/c

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

_cell_length_a                   21.765(4)
_cell_length_b                   13.122(3)
_cell_length_c                   16.206(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.70(3)
_cell_angle_gamma                90.00
_cell_volume                     4300.5(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    16671
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2476
_exptl_absorpt_coefficient_mu    3.630
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_T_max  0.6597
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20131
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4917
_reflns_number_gt                4337
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0058P)^2^+23.4715P] 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       0.00017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4917
_refine_ls_number_parameters     333
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_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
C1 C 0.94823(17) 0.6488(3) 0.8055(2) 0.0215(7) Uani 1 1 d . . .
C2 C 0.95213(17) 0.5452(3) 0.8455(3) 0.0243(8) Uani 1 1 d . . .
C3 C 1.01208(19) 0.4987(3) 0.8935(3) 0.0392(11) Uani 1 1 d . . .
H3 H 1.0516 0.5317 0.9010 0.047 Uiso 1 1 calc R . .
C4 C 1.0129(2) 0.4038(4) 0.9301(4) 0.0469(13) Uani 1 1 d . . .
H4 H 1.0531 0.3731 0.9628 0.056 Uiso 1 1 calc R . .
C5 C 0.9544(2) 0.3536(3) 0.9187(3) 0.0416(11) Uani 1 1 d . . .
H5 H 0.9553 0.2903 0.9448 0.050 Uiso 1 1 calc R . .
C6 C 0.89335(17) 0.4936(3) 0.8320(2) 0.0227(7) Uani 1 1 d . . .
H6 H 0.8531 0.5235 0.7983 0.027 Uiso 1 1 calc R . .
C7 C 0.89449(18) 0.3979(3) 0.8684(3) 0.0259(8) Uani 1 1 d . . .
C8 C 0.82982(17) 0.3451(3) 0.8528(2) 0.0216(7) Uani 1 1 d . . .
C9 C 0.73895(16) 0.0733(3) 0.9765(2) 0.0176(7) Uani 1 1 d . . .
C10 C 0.71656(17) -0.0338(2) 0.9814(2) 0.0189(7) Uani 1 1 d . . .
C11 C 0.68887(19) -0.0925(3) 0.9048(2) 0.0258(8) Uani 1 1 d . . .
H11 H 0.6856 -0.0660 0.8501 0.031 Uiso 1 1 calc R . .
C12 C 0.6662(2) -0.1901(3) 0.9098(3) 0.0305(9) Uani 1 1 d . . .
H12 H 0.6480 -0.2291 0.8585 0.037 Uiso 1 1 calc R . .
C13 C 0.67056(19) -0.2296(3) 0.9908(3) 0.0267(8) Uani 1 1 d . . .
H13 H 0.6549 -0.2949 0.9938 0.032 Uiso 1 1 calc R . .
C14 C 0.69830(17) -0.1722(3) 1.0681(2) 0.0205(7) Uani 1 1 d . . .
C15 C 0.72129(17) -0.0746(2) 1.0624(2) 0.0198(7) Uani 1 1 d . . .
H15 H 0.7401 -0.0361 1.1138 0.024 Uiso 1 1 calc R . .
C16 C 0.70253(17) -0.2131(3) 1.1564(2) 0.0215(7) Uani 1 1 d . . .
C17 C 0.58500(18) 0.4390(3) 0.7102(3) 0.0246(8) Uani 1 1 d . A .
C18 C 0.6037(2) 0.5192(4) 0.6561(4) 0.0478(13) Uani 1 1 d . . .
C19 C 0.5878(6) 0.6177(8) 0.6875(15) 0.206(14) Uani 0.646(12) 1 d P A 1
H19A H 0.6130 0.6249 0.7499 0.309 Uiso 0.646(12) 1 calc PR A 1
H19B H 0.5415 0.6200 0.6774 0.309 Uiso 0.646(12) 1 calc PR A 1
H19C H 0.5985 0.6723 0.6557 0.309 Uiso 0.646(12) 1 calc PR A 1
C19' C 0.5722(7) 0.5100(14) 0.5579(10) 0.067(6) Uani 0.354(12) 1 d P A 2
H19D H 0.5274 0.5336 0.5386 0.100 Uiso 0.354(12) 1 calc PR A 2
H19E H 0.5727 0.4399 0.5410 0.100 Uiso 0.354(12) 1 calc PR A 2
H19F H 0.5963 0.5504 0.5307 0.100 Uiso 0.354(12) 1 calc PR A 2
Cu2 Cu 0.5000 0.31292(5) 0.7500 0.02252(14) Uani 1 2 d S . .
Gd1 Gd 0.702730(8) 0.265244(11) 0.831043(11) 0.01490(6) Uani 1 1 d . . .
H1A H 0.6478(19) 0.249(3) 0.9784(7) 0.050(15) Uiso 1 1 d D . .
H2A H 0.5965(13) 0.213(3) 0.898(2) 0.056(16) Uiso 1 1 d D . .
N1 N 0.67509(17) 0.5117(3) 0.6714(2) 0.0329(8) Uani 1 1 d . A .
H1B H 0.6827 0.5412 0.6266 0.049 Uiso 1 1 calc R . .
H1C H 0.6869 0.4464 0.6749 0.049 Uiso 1 1 calc R . .
H1D H 0.6986 0.5431 0.7220 0.049 Uiso 1 1 calc R . .
O1 O 0.77748(11) 0.38416(18) 0.79904(17) 0.0221(5) Uani 1 1 d . . .
O2 O 0.82836(12) 0.26327(19) 0.89325(18) 0.0275(6) Uani 1 1 d . . .
O3 O 0.89546(12) 0.67631(19) 0.74687(18) 0.0256(6) Uani 1 1 d . . .
O4 O 0.99972(12) 0.70453(19) 0.83261(18) 0.0275(6) Uani 1 1 d . . .
O5 O 0.73558(13) 0.10595(18) 0.90108(17) 0.0240(5) Uani 1 1 d . . .
O6 O 0.75952(13) 0.12508(18) 1.04580(17) 0.0262(6) Uani 1 1 d . . .
O7 O 0.73596(13) -0.16502(19) 1.22606(16) 0.0243(5) Uani 1 1 d . . .
O8 O 0.67079(13) -0.29293(19) 1.15943(18) 0.0277(6) Uani 1 1 d . . .
O9 O 0.62762(13) 0.40657(19) 0.77952(17) 0.0247(6) Uani 1 1 d . . .
O10 O 0.52430(13) 0.4162(2) 0.6811(2) 0.0343(7) Uani 1 1 d . . .
O12 O 0.63288(13) 0.2452(2) 0.92193(18) 0.0306(6) Uani 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
C1 0.0181(17) 0.0268(19) 0.0219(19) -0.0002(14) 0.0101(15) 0.0010(14)
C2 0.0151(17) 0.0288(19) 0.028(2) 0.0041(15) 0.0071(15) 0.0001(14)
C3 0.0150(18) 0.040(2) 0.057(3) 0.014(2) 0.0070(19) 0.0005(17)
C4 0.018(2) 0.043(3) 0.071(4) 0.022(2) 0.006(2) 0.0054(18)
C5 0.030(2) 0.029(2) 0.059(3) 0.015(2) 0.008(2) 0.0036(18)
C6 0.0163(17) 0.0276(19) 0.0220(19) 0.0028(14) 0.0047(15) 0.0006(14)
C7 0.0217(18) 0.0274(19) 0.029(2) 0.0031(15) 0.0093(16) -0.0003(15)
C8 0.0216(18) 0.0234(18) 0.0224(19) -0.0029(14) 0.0110(15) -0.0011(14)
C9 0.0167(16) 0.0188(17) 0.0187(18) 0.0017(13) 0.0081(14) 0.0018(13)
C10 0.0239(18) 0.0178(16) 0.0171(17) 0.0005(13) 0.0100(15) 0.0003(14)
C11 0.036(2) 0.0265(19) 0.0147(18) 0.0018(14) 0.0088(16) -0.0047(16)
C12 0.043(2) 0.028(2) 0.019(2) -0.0067(15) 0.0094(18) -0.0094(18)
C13 0.034(2) 0.0202(17) 0.027(2) -0.0008(14) 0.0129(17) -0.0030(16)
C14 0.0231(18) 0.0202(17) 0.0201(18) 0.0034(13) 0.0102(15) 0.0034(14)
C15 0.0257(18) 0.0192(16) 0.0152(17) 0.0003(13) 0.0084(14) 0.0001(14)
C16 0.0231(18) 0.0204(18) 0.0238(19) 0.0034(13) 0.0119(15) 0.0037(14)
C17 0.0260(19) 0.0225(18) 0.029(2) 0.0029(15) 0.0146(17) 0.0033(15)
C18 0.030(2) 0.057(3) 0.053(3) 0.035(2) 0.011(2) 0.000(2)
C19 0.125(11) 0.051(7) 0.53(4) 0.125(14) 0.223(19) 0.041(7)
C19' 0.033(8) 0.105(14) 0.048(10) 0.035(9) -0.003(7) -0.013(8)
Cu2 0.0179(3) 0.0226(3) 0.0297(4) 0.000 0.0119(3) 0.000
Gd1 0.01668(9) 0.01500(9) 0.01324(8) 0.00000(6) 0.00577(6) 0.00037(6)
N1 0.0365(19) 0.0360(19) 0.034(2) 0.0035(15) 0.0217(17) -0.0057(15)
O1 0.0159(12) 0.0268(13) 0.0235(14) 0.0035(10) 0.0072(11) -0.0014(10)
O2 0.0256(13) 0.0270(13) 0.0282(14) 0.0069(11) 0.0081(11) -0.0047(11)
O3 0.0178(13) 0.0301(14) 0.0267(15) 0.0089(11) 0.0055(11) 0.0028(10)
O4 0.0207(13) 0.0306(14) 0.0292(15) 0.0047(11) 0.0068(11) -0.0061(11)
O5 0.0351(15) 0.0212(12) 0.0191(13) 0.0051(10) 0.0138(12) 0.0025(11)
O6 0.0342(15) 0.0229(13) 0.0207(14) -0.0051(10) 0.0092(12) -0.0059(11)
O7 0.0298(14) 0.0268(13) 0.0182(13) 0.0018(10) 0.0110(11) -0.0023(11)
O8 0.0327(15) 0.0253(13) 0.0270(15) 0.0042(11) 0.0133(12) -0.0052(11)
O9 0.0268(14) 0.0258(13) 0.0233(14) 0.0050(10) 0.0115(12) 0.0084(11)
O10 0.0207(14) 0.0364(16) 0.0456(19) 0.0120(13) 0.0120(13) 0.0023(12)
O11 0.048(5) 0.091(7) 0.053(6) 0.031(5) 0.010(4) -0.019(5)
O12 0.0211(13) 0.0501(18) 0.0199(14) -0.0012(12) 0.0068(11) -0.0061(13)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.243(4) . ?
C1 O4 1.273(4) . ?
C1 C2 1.494(5) . ?
C2 C3 1.389(5) . ?
C2 C6 1.392(5) . ?
C3 C4 1.377(6) . ?
C4 C5 1.384(6) . ?
C5 C7 1.383(5) . ?
C6 C7 1.384(5) . ?
C7 C8 1.504(5) . ?
C8 O1 1.259(4) . ?
C8 O2 1.265(4) . ?
C8 Gd1 2.855(4) . ?
C9 O6 1.246(4) . ?
C9 O5 1.271(4) . ?
C9 C10 1.499(5) . ?
C10 C15 1.386(5) . ?
C10 C11 1.394(5) . ?
C11 C12 1.387(5) . ?
C12 C13 1.381(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.391(5) . ?
C14 C16 1.499(5) . ?
C16 O7 1.263(4) . ?
C16 O8 1.265(4) . ?
C16 Gd1 2.911(4) 6_556 ?
C17 O9 1.238(5) . ?
C17 O10 1.264(4) . ?
C17 C18 1.518(5) . ?
C18 C19 1.477(15) . ?
C18 N1 1.483(5) . ?
C18 C19' 1.486(16) . ?
Cu2 O10 1.949(3) 2_656 ?
Cu2 O10 1.949(3) . ?
Cu2 O4 1.955(3) 4_646 ?
Cu2 O4 1.955(3) 3_445 ?
Gd1 O6 2.349(3) 7_657 ?
Gd1 O3 2.351(2) 4_646 ?
Gd1 O5 2.360(2) . ?
Gd1 O9 2.408(2) . ?
Gd1 O1 2.444(2) . ?
Gd1 O7 2.461(2) 6 ?
Gd1 O12 2.491(3) . ?
Gd1 O2 2.541(3) . ?
Gd1 O8 2.631(3) 6 ?
Gd1 C16 2.911(4) 6 ?
O3 Gd1 2.351(2) 4_656 ?
O4 Cu2 1.955(3) 3 ?
O6 Gd1 2.349(3) 7_657 ?
O7 Gd1 2.461(2) 6_556 ?
O8 Gd1 2.631(3) 6_556 ?

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 C1 O4 122.9(3) . . ?
O3 C1 C2 119.0(3) . . ?
O4 C1 C2 118.1(3) . . ?
C3 C2 C6 119.6(3) . . ?
C3 C2 C1 122.2(3) . . ?
C6 C2 C1 118.2(3) . . ?
C4 C3 C2 119.9(4) . . ?
C3 C4 C5 120.5(4) . . ?
C4 C5 C7 119.9(4) . . ?
C7 C6 C2 120.3(3) . . ?
C5 C7 C6 119.8(4) . . ?
C5 C7 C8 121.7(3) . . ?
C6 C7 C8 118.6(3) . . ?
O1 C8 O2 121.0(3) . . ?
O1 C8 C7 118.7(3) . . ?
O2 C8 C7 120.4(3) . . ?
O1 C8 Gd1 58.44(17) . . ?
O2 C8 Gd1 62.83(18) . . ?
C7 C8 Gd1 173.5(3) . . ?
O6 C9 O5 123.8(3) . . ?
O6 C9 C10 118.6(3) . . ?
O5 C9 C10 117.6(3) . . ?
C15 C10 C11 119.1(3) . . ?
C15 C10 C9 120.0(3) . . ?
C11 C10 C9 120.9(3) . . ?
C12 C11 C10 120.3(3) . . ?
C13 C12 C11 120.1(4) . . ?
C12 C13 C14 120.4(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 C16 119.8(3) . . ?
C13 C14 C16 121.2(3) . . ?
C10 C15 C14 121.1(3) . . ?
O7 C16 O8 121.4(3) . . ?
O7 C16 C14 119.1(3) . . ?
O8 C16 C14 119.5(3) . . ?
O7 C16 Gd1 56.95(18) . 6_556 ?
O8 C16 Gd1 64.65(19) . 6_556 ?
C14 C16 Gd1 171.9(2) . 6_556 ?
O9 C17 O10 125.9(3) . . ?
O9 C17 C18 119.4(3) . . ?
O10 C17 C18 114.6(3) . . ?
C19 C18 N1 111.4(6) . . ?
C19 C18 C19' 111.5(11) . . ?
N1 C18 C19' 102.4(7) . . ?
C19 C18 C17 105.0(6) . . ?
N1 C18 C17 110.2(3) . . ?
C19' C18 C17 116.5(7) . . ?
O10 Cu2 O10 91.89(18) 2_656 . ?
O10 Cu2 O4 165.54(11) 2_656 4_646 ?
O10 Cu2 O4 92.50(12) . 4_646 ?
O10 Cu2 O4 92.50(12) 2_656 3_445 ?
O10 Cu2 O4 165.54(11) . 3_445 ?
O4 Cu2 O4 86.63(16) 4_646 3_445 ?
O6 Gd1 O3 136.33(9) 7_657 4_646 ?
O6 Gd1 O5 100.69(9) 7_657 . ?
O3 Gd1 O5 82.66(9) 4_646 . ?
O6 Gd1 O9 78.59(9) 7_657 . ?
O3 Gd1 O9 80.23(9) 4_646 . ?
O5 Gd1 O9 153.51(9) . . ?
O6 Gd1 O1 74.81(9) 7_657 . ?
O3 Gd1 O1 138.33(9) 4_646 . ?
O5 Gd1 O1 124.09(8) . . ?
O9 Gd1 O1 81.64(8) . . ?
O6 Gd1 O7 144.58(9) 7_657 6 ?
O3 Gd1 O7 78.73(9) 4_646 6 ?
O5 Gd1 O7 75.22(8) . 6 ?
O9 Gd1 O7 120.47(9) . 6 ?
O1 Gd1 O7 78.80(9) . 6 ?
O6 Gd1 O12 70.15(9) 7_657 . ?
O3 Gd1 O12 68.47(9) 4_646 . ?
O5 Gd1 O12 76.40(9) . . ?
O9 Gd1 O12 78.57(9) . . ?
O1 Gd1 O12 142.41(9) . . ?
O7 Gd1 O12 138.76(9) 6 . ?
O6 Gd1 O2 71.46(9) 7_657 . ?
O3 Gd1 O2 147.06(9) 4_646 . ?
O5 Gd1 O2 73.13(9) . . ?
O9 Gd1 O2 129.68(8) . . ?
O1 Gd1 O2 52.24(8) . . ?
O7 Gd1 O2 73.78(9) 6 . ?
O12 Gd1 O2 124.53(9) . . ?
O6 Gd1 O8 133.35(8) 7_657 6 ?
O3 Gd1 O8 70.63(9) 4_646 6 ?
O5 Gd1 O8 123.06(8) . 6 ?
O9 Gd1 O8 69.32(8) . 6 ?
O1 Gd1 O8 67.91(9) . 6 ?
O7 Gd1 O8 51.19(8) 6 6 ?
O12 Gd1 O8 131.23(9) . 6 ?
O2 Gd1 O8 104.24(9) . 6 ?
O6 Gd1 C8 69.61(10) 7_657 . ?
O3 Gd1 C8 153.54(10) 4_646 . ?
O5 Gd1 C8 99.11(10) . . ?
O9 Gd1 C8 105.22(10) . . ?
O1 Gd1 C8 26.04(9) . . ?
O7 Gd1 C8 76.28(9) 6 . ?
O12 Gd1 C8 137.80(10) . . ?
O2 Gd1 C8 26.29(9) . . ?
O8 Gd1 C8 86.86(10) 6 . ?
O6 Gd1 C16 147.63(9) 7_657 6 ?
O3 Gd1 C16 71.75(9) 4_646 6 ?
O5 Gd1 C16 98.68(9) . 6 ?
O9 Gd1 C16 94.99(10) . 6 ?
O1 Gd1 C16 72.86(9) . 6 ?
O7 Gd1 C16 25.49(9) 6 6 ?
O12 Gd1 C16 140.22(9) . 6 ?
O2 Gd1 C16 89.88(10) . 6 ?
O8 Gd1 C16 25.77(9) 6 6 ?
C8 Gd1 C16 81.92(10) . 6 ?
C8 O1 Gd1 95.5(2) . . ?
C8 O2 Gd1 90.9(2) . . ?
C1 O3 Gd1 162.6(3) . 4_656 ?
C1 O4 Cu2 114.1(2) . 3 ?
C9 O5 Gd1 131.4(2) . . ?
C9 O6 Gd1 175.2(2) . 7_657 ?
C16 O7 Gd1 97.6(2) . 6_556 ?
C16 O8 Gd1 89.6(2) . 6_556 ?
C17 O9 Gd1 139.8(2) . . ?
C17 O10 Cu2 114.8(2) . . ?

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 C1 C2 C3 163.2(4) . . . . ?
O4 C1 C2 C3 -15.9(6) . . . . ?
O3 C1 C2 C6 -15.4(5) . . . . ?
O4 C1 C2 C6 165.5(3) . . . . ?
C6 C2 C3 C4 -2.4(7) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C3 C4 C5 C7 1.6(8) . . . . ?
C3 C2 C6 C7 2.0(6) . . . . ?
C1 C2 C6 C7 -179.4(4) . . . . ?
C4 C5 C7 C6 -2.0(7) . . . . ?
C4 C5 C7 C8 178.8(4) . . . . ?
C2 C6 C7 C5 0.2(6) . . . . ?
C2 C6 C7 C8 179.5(3) . . . . ?
C5 C7 C8 O1 -172.7(4) . . . . ?
C6 C7 C8 O1 8.1(5) . . . . ?
C5 C7 C8 O2 7.4(6) . . . . ?
C6 C7 C8 O2 -171.8(4) . . . . ?
C5 C7 C8 Gd1 125(2) . . . . ?
C6 C7 C8 Gd1 -54(3) . . . . ?
O6 C9 C10 C15 -2.4(5) . . . . ?
O5 C9 C10 C15 177.8(3) . . . . ?
O6 C9 C10 C11 175.5(3) . . . . ?
O5 C9 C10 C11 -4.3(5) . . . . ?
C15 C10 C11 C12 0.3(6) . . . . ?
C9 C10 C11 C12 -177.7(3) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C12 C13 C14 C16 179.0(3) . . . . ?
C11 C10 C15 C14 -0.7(5) . . . . ?
C9 C10 C15 C14 177.3(3) . . . . ?
C13 C14 C15 C10 0.4(5) . . . . ?
C16 C14 C15 C10 -178.4(3) . . . . ?
C15 C14 C16 O7 -10.8(5) . . . . ?
C13 C14 C16 O7 170.3(3) . . . . ?
C15 C14 C16 O8 166.7(3) . . . . ?
C13 C14 C16 O8 -12.1(5) . . . . ?
C15 C14 C16 Gd1 47.8(19) . . . 6_556 ?
C13 C14 C16 Gd1 -131.0(17) . . . 6_556 ?
O9 C17 C18 C19 -93.6(8) . . . . ?
O10 C17 C18 C19 82.3(9) . . . . ?
O9 C17 C18 N1 26.5(6) . . . . ?
O10 C17 C18 N1 -157.6(4) . . . . ?
O9 C17 C18 C19' 142.5(9) . . . . ?
O10 C17 C18 C19' -41.6(10) . . . . ?
O1 C8 Gd1 O6 -97.1(2) . . . 7_657 ?
O2 C8 Gd1 O6 89.2(2) . . . 7_657 ?
C7 C8 Gd1 O6 -32(2) . . . 7_657 ?
O1 C8 Gd1 O3 73.0(3) . . . 4_646 ?
O2 C8 Gd1 O3 -100.7(3) . . . 4_646 ?
C7 C8 Gd1 O3 138(2) . . . 4_646 ?
O1 C8 Gd1 O5 164.8(2) . . . . ?
O2 C8 Gd1 O5 -8.9(2) . . . . ?
C7 C8 Gd1 O5 -130(2) . . . . ?
O1 C8 Gd1 O9 -25.8(2) . . . . ?
O2 C8 Gd1 O9 160.6(2) . . . . ?
C7 C8 Gd1 O9 40(2) . . . . ?
O2 C8 Gd1 O1 -173.6(4) . . . . ?
C7 C8 Gd1 O1 65(2) . . . . ?
O1 C8 Gd1 O7 92.5(2) . . . 6 ?
O2 C8 Gd1 O7 -81.1(2) . . . 6 ?
C7 C8 Gd1 O7 158(2) . . . 6 ?
O1 C8 Gd1 O12 -115.5(2) . . . . ?
O2 C8 Gd1 O12 70.9(3) . . . . ?
C7 C8 Gd1 O12 -50(2) . . . . ?
O1 C8 Gd1 O2 173.6(4) . . . . ?
C7 C8 Gd1 O2 -121(2) . . . . ?
O1 C8 Gd1 O8 41.8(2) . . . 6 ?
O2 C8 Gd1 O8 -131.8(2) . . . 6 ?
C7 C8 Gd1 O8 107(2) . . . 6 ?
O1 C8 Gd1 C16 67.2(2) . . . 6 ?
O2 C8 Gd1 C16 -106.4(2) . . . 6 ?
C7 C8 Gd1 C16 133(2) . . . 6 ?
O2 C8 O1 Gd1 6.6(4) . . . . ?
C7 C8 O1 Gd1 -173.3(3) . . . . ?
O6 Gd1 O1 C8 74.5(2) 7_657 . . . ?
O3 Gd1 O1 C8 -140.1(2) 4_646 . . . ?
O5 Gd1 O1 C8 -18.2(2) . . . . ?
O9 Gd1 O1 C8 154.9(2) . . . . ?
O7 Gd1 O1 C8 -81.6(2) 6 . . . ?
O12 Gd1 O1 C8 96.2(2) . . . . ?
O2 Gd1 O1 C8 -3.6(2) . . . . ?
O8 Gd1 O1 C8 -134.1(2) 6 . . . ?
C16 Gd1 O1 C8 -107.2(2) 6 . . . ?
O1 C8 O2 Gd1 -6.3(3) . . . . ?
C7 C8 O2 Gd1 173.6(3) . . . . ?
O6 Gd1 O2 C8 -81.3(2) 7_657 . . . ?
O3 Gd1 O2 C8 126.4(2) 4_646 . . . ?
O5 Gd1 O2 C8 170.9(2) . . . . ?
O9 Gd1 O2 C8 -24.6(3) . . . . ?
O1 Gd1 O2 C8 3.5(2) . . . . ?
O7 Gd1 O2 C8 91.8(2) 6 . . . ?
O12 Gd1 O2 C8 -129.6(2) . . . . ?
O8 Gd1 O2 C8 50.1(2) 6 . . . ?
C16 Gd1 O2 C8 71.8(2) 6 . . . ?
O4 C1 O3 Gd1 -64.4(9) . . . 4_656 ?
C2 C1 O3 Gd1 116.5(7) . . . 4_656 ?
O3 C1 O4 Cu2 -20.0(4) . . . 3 ?
C2 C1 O4 Cu2 159.1(3) . . . 3 ?
O6 C9 O5 Gd1 -40.7(5) . . . . ?
C10 C9 O5 Gd1 139.2(3) . . . . ?
O6 Gd1 O5 C9 34.2(3) 7_657 . . . ?
O3 Gd1 O5 C9 -101.7(3) 4_646 . . . ?
O9 Gd1 O5 C9 -51.7(4) . . . . ?
O1 Gd1 O5 C9 113.0(3) . . . . ?
O7 Gd1 O5 C9 178.1(3) 6 . . . ?
O12 Gd1 O5 C9 -32.2(3) . . . . ?
O2 Gd1 O5 C9 100.9(3) . . . . ?
O8 Gd1 O5 C9 -162.8(3) 6 . . . ?
C8 Gd1 O5 C9 105.0(3) . . . . ?
C16 Gd1 O5 C9 -171.9(3) 6 . . . ?
O5 C9 O6 Gd1 15(3) . . . 7_657 ?
C10 C9 O6 Gd1 -164(3) . . . 7_657 ?
O8 C16 O7 Gd1 -5.7(4) . . . 6_556 ?
C14 C16 O7 Gd1 171.7(3) . . . 6_556 ?
O7 C16 O8 Gd1 5.3(3) . . . 6_556 ?
C14 C16 O8 Gd1 -172.2(3) . . . 6_556 ?
O10 C17 O9 Gd1 87.9(5) . . . . ?
C18 C17 O9 Gd1 -96.7(5) . . . . ?
O6 Gd1 O9 C17 169.1(4) 7_657 . . . ?
O3 Gd1 O9 C17 -49.3(4) 4_646 . . . ?
O5 Gd1 O9 C17 -99.8(4) . . . . ?
O1 Gd1 O9 C17 93.0(4) . . . . ?
O7 Gd1 O9 C17 21.3(4) 6 . . . ?
O12 Gd1 O9 C17 -119.2(4) . . . . ?
O2 Gd1 O9 C17 115.1(4) . . . . ?
O8 Gd1 O9 C17 23.5(4) 6 . . . ?
C8 Gd1 O9 C17 104.1(4) . . . . ?
C16 Gd1 O9 C17 21.1(4) 6 . . . ?
O9 C17 O10 Cu2 -4.7(5) . . . . ?
C18 C17 O10 Cu2 179.7(3) . . . . ?
O10 Cu2 O10 C17 94.8(3) 2_656 . . . ?
O4 Cu2 O10 C17 -99.0(3) 4_646 . . . ?
O4 Cu2 O10 C17 -12.8(7) 3_445 . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.107