#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/84/2218487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218487
loop_
_publ_author_name
'Qiu, Zhi-Hui'
'Liang, Fu-Pei'
'Ruan, Qing-Feng'
'Chen, Zi-Lu'
_publ_section_title
catena-Poly[[aqua[3-(3-pyridyl)acrylato]gadolinium(III)]-bis[μ-3-(3-pyridyl)acrylato]]
_journal_coeditor_code           OM2225
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m789
_journal_paper_doi               10.1107/S1600536808012981
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Gd (C8 H6 N O2)3 (H2 O)]'
_chemical_formula_moiety         'C24 H20 Gd N3 O7'
_chemical_formula_sum            'C24 H20 Gd N3 O7'
_chemical_formula_weight         619.68
_chemical_name_systematic
;
catena-Poly[[aqua[3-(3-pyridyl)acrylato]gadolinium(III)]-
bis[μ-3-(3-pyridyl)acrylato]]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.741(2)
_cell_angle_beta                 90.309(2)
_cell_angle_gamma                95.260(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2118(7)
_cell_length_b                   12.7222(14)
_cell_length_c                   15.6601(18)
_cell_measurement_reflns_used    5157
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.69
_cell_volume                     1143.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2007)'
_computing_publication_material  'SHELXTL (Bruker, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5840
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_correction_T_min  0.5377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.463
_refine_diff_density_min         -2.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                3745
_reflns_number_total             3998
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2225.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2218487
_cod_database_fobs_code          2218487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Gd Gd1 0.24371(2) 0.472144(12) 0.075317(10) 0.01434(8) Uani d . 1
O O1 0.0775(4) 0.2748(2) 0.01956(19) 0.0278(6) Uani d . 1
O O2 -0.0886(4) 0.38753(19) -0.03041(16) 0.0186(5) Uani d . 1
O O3 -0.0667(4) 0.5066(2) 0.17142(16) 0.0234(5) Uani d . 1
O O4 0.1965(4) 0.4402(2) 0.22361(19) 0.0347(7) Uani d . 1
O O5 0.4079(4) 0.6447(2) 0.19685(17) 0.0253(6) Uani d . 1
O O6 0.5959(4) 0.59101(19) 0.07279(15) 0.0192(5) Uani d . 1
O O7 0.5409(4) 0.3842(2) 0.10173(19) 0.0235(5) Uani d D 1
H H7A 0.534(8) 0.319(2) 0.106(4) 0.09(2) Uiso d D 1
H H7B 0.657(4) 0.428(3) 0.122(3) 0.060(17) Uiso d D 1
N N1 -0.5448(6) -0.1952(3) -0.1445(3) 0.0363(9) Uani d . 1
N N2 -0.6805(6) 0.6840(3) 0.5098(3) 0.0473(10) Uani d . 1
N N3 1.2920(6) 0.9676(4) 0.3726(3) 0.0581(13) Uani d . 1
C C1 -0.0758(6) 0.2899(3) -0.0247(2) 0.0202(7) Uani d . 1
C C2 -0.2482(6) 0.1977(3) -0.0705(3) 0.0270(8) Uani d . 1
H H2 -0.3645 0.2140 -0.0995 0.032 Uiso calc R 1
C C3 -0.2458(6) 0.0938(3) -0.0724(3) 0.0281(8) Uani d . 1
H H3 -0.1240 0.0777 -0.0466 0.034 Uiso calc R 1
C C4 -0.4190(6) 0.0005(3) -0.1120(3) 0.0263(8) Uani d . 1
C C5 -0.6180(8) 0.0145(4) -0.1449(4) 0.0452(12) Uani d . 1
H H5 -0.6448 0.0852 -0.1450 0.054 Uiso calc R 1
C C6 -0.7752(7) -0.0755(4) -0.1773(3) 0.0431(11) Uani d . 1
H H6 -0.9080 -0.0669 -0.2003 0.052 Uiso calc R 1
C C7 -0.7328(7) -0.1786(3) -0.1750(3) 0.0374(10) Uani d . 1
H H7 -0.8405 -0.2391 -0.1959 0.045 Uiso calc R 1
C C8 -0.3917(7) -0.1075(3) -0.1140(3) 0.0321(9) Uani d . 1
H H8 -0.2593 -0.1194 -0.0930 0.039 Uiso calc R 1
C C9 0.0238(6) 0.4859(3) 0.2362(3) 0.0224(8) Uani d . 1
C C10 -0.0715(6) 0.5192(3) 0.3273(3) 0.0279(8) Uani d . 1
H H10 -0.0013 0.5053 0.3741 0.033 Uiso calc R 1
C C11 -0.2553(6) 0.5686(3) 0.3448(3) 0.0274(8) Uani d . 1
H H11 -0.3250 0.5776 0.2956 0.033 Uiso calc R 1
C C12 -0.3588(6) 0.6102(3) 0.4332(3) 0.0273(8) Uani d . 1
C C13 -0.2705(7) 0.6138(4) 0.5164(3) 0.0357(9) Uani d . 1
H H13 -0.1330 0.5915 0.5193 0.043 Uiso calc R 1
C C14 -0.3881(8) 0.6504(4) 0.5937(3) 0.0455(11) Uani d . 1
H H14 -0.3319 0.6534 0.6498 0.055 Uiso calc R 1
C C15 -0.5910(8) 0.6829(4) 0.5871(3) 0.0507(13) Uani d . 1
H H15 -0.6707 0.7056 0.6399 0.061 Uiso calc R 1
C C16 -0.5622(7) 0.6482(3) 0.4349(3) 0.0351(9) Uani d . 1
H H16 -0.6203 0.6488 0.3802 0.042 Uiso calc R 1
C C17 0.5793(6) 0.6546(3) 0.1569(2) 0.0180(7) Uani d . 1
C C18 0.7606(6) 0.7385(3) 0.2060(3) 0.0228(8) Uani d . 1
H H18 0.8965 0.7308 0.1811 0.027 Uiso calc R 1
C C19 0.7388(6) 0.8243(3) 0.2838(3) 0.0257(8) Uani d . 1
H H19 0.6023 0.8298 0.3083 0.031 Uiso calc R 1
C C20 0.9125(6) 0.9118(3) 0.3352(3) 0.0283(8) Uani d . 1
C C21 0.8659(7) 1.0191(3) 0.3920(3) 0.0363(10) Uani d . 1
H H21 0.7233 1.0366 0.3989 0.044 Uiso calc R 1
C C22 1.0313(7) 1.0991(4) 0.4378(3) 0.0458(12) Uani d . 1
H H22 1.0029 1.1718 0.4760 0.055 Uiso calc R 1
C C23 1.2396(8) 1.0707(5) 0.4266(4) 0.0546(14) Uani d . 1
H H23 1.3508 1.1259 0.4581 0.066 Uiso calc R 1
C C24 1.1281(7) 0.8911(4) 0.3285(3) 0.0426(11) Uani d . 1
H H24 1.1605 0.8189 0.2908 0.051 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O7 Gd1 O6 . 2_665 77.79(9)
O7 Gd1 O2 . 2_565 151.90(8)
O6 Gd1 O2 2_665 2_565 86.86(8)
O7 Gd1 O3 . . 123.56(9)
O6 Gd1 O3 2_665 . 151.93(8)
O2 Gd1 O3 2_565 . 79.63(8)
O7 Gd1 O5 . . 86.21(9)
O6 Gd1 O5 2_665 . 118.78(8)
O2 Gd1 O5 2_565 . 80.71(8)
O3 Gd1 O5 . . 83.35(8)
O7 Gd1 O1 . . 81.11(9)
O6 Gd1 O1 2_665 . 82.79(9)
O2 Gd1 O1 2_565 . 120.49(8)
O3 Gd1 O1 . . 83.09(9)
O5 Gd1 O1 . . 152.02(9)
O7 Gd1 O4 . . 71.15(9)
O6 Gd1 O4 2_665 . 145.74(8)
O2 Gd1 O4 2_565 . 127.39(8)
O3 Gd1 O4 . . 52.65(8)
O5 Gd1 O4 . . 73.78(9)
O1 Gd1 O4 . . 78.53(10)
O7 Gd1 O2 . . 129.92(8)
O6 Gd1 O2 2_665 . 79.03(8)
O2 Gd1 O2 2_565 . 68.19(8)
O3 Gd1 O2 . . 73.13(8)
O5 Gd1 O2 . . 143.61(8)
O1 Gd1 O2 . . 52.30(8)
O4 Gd1 O2 . . 110.31(8)
O7 Gd1 O6 . . 70.08(8)
O6 Gd1 O6 2_665 . 67.09(9)
O2 Gd1 O6 2_565 . 82.33(8)
O3 Gd1 O6 . . 133.93(8)
O5 Gd1 O6 . . 51.95(8)
O1 Gd1 O6 . . 141.65(8)
O4 Gd1 O6 . . 113.50(8)
O2 Gd1 O6 . . 136.03(7)
O7 Gd1 C9 . . 97.34(10)
O6 Gd1 C9 2_665 . 165.27(10)
O2 Gd1 C9 2_565 . 102.81(9)
O3 Gd1 C9 . . 26.77(9)
O5 Gd1 C9 . . 74.26(9)
O1 Gd1 C9 . . 82.72(10)
O4 Gd1 C9 . . 26.20(9)
O2 Gd1 C9 . . 94.12(9)
O6 Gd1 C9 . . 124.69(9)
O7 Gd1 C1 . . 105.52(10)
O6 Gd1 C1 2_665 . 80.75(9)
O2 Gd1 C1 2_565 . 94.88(9)
O3 Gd1 C1 . . 76.07(9)
O5 Gd1 C1 . . 159.42(9)
O1 Gd1 C1 . . 25.62(10)
O4 Gd1 C1 . . 93.74(10)
O2 Gd1 C1 . . 26.71(9)
O6 Gd1 C1 . . 147.81(9)
O7 Gd1 C17 . . 74.94(9)
O6 Gd1 C17 2_665 . 93.45(9)
O2 Gd1 C17 2_565 . 82.75(9)
O3 Gd1 C17 . . 108.93(9)
O5 Gd1 C17 . . 25.77(9)
O1 Gd1 C17 . . 156.00(9)
O4 Gd1 C17 . . 92.19(10)
O2 Gd1 C17 . . 150.21(9)
O6 Gd1 C17 . . 26.36(8)
C1 O1 Gd1 . . 95.9(2)
C1 O2 Gd1 . 2_565 156.8(2)
C1 O2 Gd1 . . 91.3(2)
Gd1 O2 Gd1 2_565 . 111.81(8)
C9 O3 Gd1 . . 94.5(2)
C9 O4 Gd1 . . 91.0(2)
C17 O5 Gd1 . . 96.7(2)
C17 O6 Gd1 . 2_665 156.1(2)
C17 O6 Gd1 . . 91.0(2)
Gd1 O6 Gd1 2_665 . 112.91(9)
Gd1 O7 H7A . . 126(3)
Gd1 O7 H7B . . 116(3)
C7 N1 C8 . . 118.2(4)
C15 N2 C16 . . 116.0(4)
C24 N3 C23 . . 116.3(4)
O1 C1 O2 . . 120.4(3)
O1 C1 C2 . . 121.2(3)
O2 C1 C2 . . 118.4(3)
O1 C1 Gd1 . . 58.48(19)
O2 C1 Gd1 . . 62.02(18)
C2 C1 Gd1 . . 176.2(3)
C3 C2 C1 . . 123.3(4)
C3 C2 H2 . . 118.3
C1 C2 H2 . . 118.3
C2 C3 C4 . . 125.7(4)
C2 C3 H3 . . 117.2
C4 C3 H3 . . 117.2
C8 C4 C5 . . 116.4(4)
C8 C4 C3 . . 120.0(4)
C5 C4 C3 . . 123.5(3)
C6 C5 C4 . . 120.2(4)
C6 C5 H5 . . 119.9
C4 C5 H5 . . 119.9
C5 C6 C7 . . 118.8(4)
C5 C6 H6 . . 120.6
C7 C6 H6 . . 120.6
N1 C7 C6 . . 122.7(4)
N1 C7 H7 . . 118.7
C6 C7 H7 . . 118.7
N1 C8 C4 . . 123.7(4)
N1 C8 H8 . . 118.2
C4 C8 H8 . . 118.2
O4 C9 O3 . . 120.4(3)
O4 C9 C10 . . 119.5(3)
O3 C9 C10 . . 120.1(3)
O4 C9 Gd1 . . 62.80(19)
O3 C9 Gd1 . . 58.70(17)
C10 C9 Gd1 . . 167.6(3)
C11 C10 C9 . . 122.2(4)
C11 C10 H10 . . 118.9
C9 C10 H10 . . 118.9
C10 C11 C12 . . 126.9(4)
C10 C11 H11 . . 116.5
C12 C11 H11 . . 116.5
C16 C12 C13 . . 117.0(4)
C16 C12 C11 . . 117.9(4)
C13 C12 C11 . . 125.1(4)
C14 C13 C12 . . 119.3(4)
C14 C13 H13 . . 120.4
C12 C13 H13 . . 120.4
C13 C14 C15 . . 119.0(5)
C13 C14 H14 . . 120.5
C15 C14 H14 . . 120.5
N2 C15 C14 . . 124.1(4)
N2 C15 H15 . . 117.9
C14 C15 H15 . . 117.9
N2 C16 C12 . . 124.6(4)
N2 C16 H16 . . 117.7
C12 C16 H16 . . 117.7
O5 C17 O6 . . 119.6(3)
O5 C17 C18 . . 120.8(3)
O6 C17 C18 . . 119.7(3)
O5 C17 Gd1 . . 57.52(18)
O6 C17 Gd1 . . 62.64(17)
C18 C17 Gd1 . . 171.9(3)
C19 C18 C17 . . 122.8(3)
C19 C18 H18 . . 118.6
C17 C18 H18 . . 118.6
C18 C19 C20 . . 125.4(3)
C18 C19 H19 . . 117.3
C20 C19 H19 . . 117.3
C21 C20 C24 . . 117.4(4)
C21 C20 C19 . . 120.8(3)
C24 C20 C19 . . 121.8(3)
C22 C21 C20 . . 119.3(4)
C22 C21 H21 . . 120.3
C20 C21 H21 . . 120.3
C21 C22 C23 . . 119.0(4)
C21 C22 H22 . . 120.5
C23 C22 H22 . . 120.5
N3 C23 C22 . . 123.6(4)
N3 C23 H23 . . 118.2
C22 C23 H23 . . 118.2
N3 C24 C20 . . 124.3(4)
N3 C24 H24 . . 117.8
C20 C24 H24 . . 117.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Gd1 O7 . 2.354(2)
Gd1 O6 2_665 2.410(2)
Gd1 O2 2_565 2.418(2)
Gd1 O3 . 2.424(2)
Gd1 O5 . 2.440(2)
Gd1 O1 . 2.454(2)
Gd1 O4 . 2.515(3)
Gd1 O2 . 2.529(2)
Gd1 O6 . 2.552(2)
O1 C1 . 1.245(5)
O2 C1 . 1.287(4)
O2 Gd1 2_565 2.418(2)
O3 C9 . 1.278(4)
O4 C9 . 1.249(4)
O5 C17 . 1.258(4)
O6 C17 . 1.276(4)
O6 Gd1 2_665 2.410(2)
O7 H7A . 0.853(10)
O7 H7B . 0.850(10)
N1 C7 . 1.323(6)
N1 C8 . 1.336(5)
N2 C15 . 1.334(7)
N2 C16 . 1.341(5)
N3 C24 . 1.331(6)
N3 C23 . 1.342(7)
C1 C2 . 1.475(5)
C2 C3 . 1.313(5)
C2 H2 . 0.9300
C3 C4 . 1.471(5)
C3 H3 . 0.9300
C4 C8 . 1.388(5)
C4 C5 . 1.388(6)
C5 C6 . 1.371(6)
C5 H5 . 0.9300
C6 C7 . 1.373(6)
C6 H6 . 0.9300
C7 H7 . 0.9300
C8 H8 . 0.9300
C9 C10 . 1.474(5)
C10 C11 . 1.335(5)
C10 H10 . 0.9300
C11 C12 . 1.462(5)
C11 H11 . 0.9300
C12 C16 . 1.390(6)
C12 C13 . 1.394(6)
C13 C14 . 1.367(6)
C13 H13 . 0.9300
C14 C15 . 1.377(7)
C14 H14 . 0.9300
C15 H15 . 0.9300
C16 H16 . 0.9300
C17 C18 . 1.470(5)
C18 C19 . 1.319(5)
C18 H18 . 0.9300
C19 C20 . 1.469(5)
C19 H19 . 0.9300
C20 C21 . 1.384(5)
C20 C24 . 1.385(6)
C21 C22 . 1.366(6)
C21 H21 . 0.9300
C22 C23 . 1.370(7)
C22 H22 . 0.9300
C23 H23 . 0.9300
C24 H24 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 H7A N1 2 0.853(10) 1.891(18) 2.727(4) 166(5)
O7 H7B O3 1_655 0.850(10) 1.908(13) 2.752(3) 172(4)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O7 Gd1 O1 C1 . . -162.3(2)
O6 Gd1 O1 C1 2_665 . -83.6(2)
O2 Gd1 O1 C1 2_565 . -1.6(2)
O3 Gd1 O1 C1 . . 72.0(2)
O5 Gd1 O1 C1 . . 133.6(2)
O4 Gd1 O1 C1 . . 125.2(2)
O2 Gd1 O1 C1 . . -1.9(2)
O6 Gd1 O1 C1 . . -121.2(2)
C9 Gd1 O1 C1 . . 99.0(2)
C17 Gd1 O1 C1 . . -165.9(2)
O7 Gd1 O2 C1 . . 27.5(2)
O6 Gd1 O2 C1 2_665 . 91.20(19)
O2 Gd1 O2 C1 2_565 . -177.8(2)
O3 Gd1 O2 C1 . . -92.5(2)
O5 Gd1 O2 C1 . . -144.5(2)
O1 Gd1 O2 C1 . . 1.87(19)
O4 Gd1 O2 C1 . . -54.5(2)
O6 Gd1 O2 C1 . . 130.66(19)
C9 Gd1 O2 C1 . . -75.6(2)
C17 Gd1 O2 C1 . . 168.76(19)
O7 Gd1 O2 Gd1 . 2_565 -154.70(9)
O6 Gd1 O2 Gd1 2_665 2_565 -91.00(10)
O2 Gd1 O2 Gd1 2_565 2_565 0.0
O3 Gd1 O2 Gd1 . 2_565 85.33(10)
O5 Gd1 O2 Gd1 . 2_565 33.30(17)
O1 Gd1 O2 Gd1 . 2_565 179.67(14)
O4 Gd1 O2 Gd1 . 2_565 123.32(10)
O6 Gd1 O2 Gd1 . 2_565 -51.55(14)
C9 Gd1 O2 Gd1 . 2_565 102.16(11)
C1 Gd1 O2 Gd1 . 2_565 177.8(2)
C17 Gd1 O2 Gd1 . 2_565 -13.4(2)
O7 Gd1 O3 C9 . . 13.0(2)
O6 Gd1 O3 C9 2_665 . 147.8(2)
O2 Gd1 O3 C9 2_565 . -149.7(2)
O5 Gd1 O3 C9 . . -68.0(2)
O1 Gd1 O3 C9 . . 87.5(2)
O4 Gd1 O3 C9 . . 6.7(2)
O2 Gd1 O3 C9 . . 140.1(2)
O6 Gd1 O3 C9 . . -81.1(2)
C1 Gd1 O3 C9 . . 112.6(2)
C17 Gd1 O3 C9 . . -71.1(2)
O7 Gd1 O4 C9 . . 178.7(2)
O6 Gd1 O4 C9 2_665 . -155.2(2)
O2 Gd1 O4 C9 2_565 . 22.9(3)
O3 Gd1 O4 C9 . . -6.8(2)
O5 Gd1 O4 C9 . . 87.2(2)
O1 Gd1 O4 C9 . . -96.9(2)
O2 Gd1 O4 C9 . . -54.6(2)
O6 Gd1 O4 C9 . . 121.5(2)
C1 Gd1 O4 C9 . . -76.1(2)
C17 Gd1 O4 C9 . . 105.5(2)
O7 Gd1 O5 C17 . . 62.5(2)
O6 Gd1 O5 C17 2_665 . -11.4(2)
O2 Gd1 O5 C17 2_565 . -92.5(2)
O3 Gd1 O5 C17 . . -173.1(2)
O1 Gd1 O5 C17 . . 125.4(2)
O4 Gd1 O5 C17 . . 134.0(2)
O2 Gd1 O5 C17 . . -123.6(2)
O6 Gd1 O5 C17 . . -5.1(2)
C9 Gd1 O5 C17 . . 161.2(2)
C1 Gd1 O5 C17 . . -171.6(2)
O7 Gd1 O6 C17 . . -96.3(2)
O6 Gd1 O6 C17 2_665 . 179.0(2)
O2 Gd1 O6 C17 2_565 . 89.1(2)
O3 Gd1 O6 C17 . . 21.6(2)
O5 Gd1 O6 C17 . . 4.95(19)
O1 Gd1 O6 C17 . . -139.9(2)
O4 Gd1 O6 C17 . . -38.4(2)
O2 Gd1 O6 C17 . . 136.33(19)
C9 Gd1 O6 C17 . . -11.2(2)
C1 Gd1 O6 C17 . . 176.11(18)
O7 Gd1 O6 Gd1 . 2_665 84.78(11)
O6 Gd1 O6 Gd1 2_665 2_665 0.0
O2 Gd1 O6 Gd1 2_565 2_665 -89.82(10)
O3 Gd1 O6 Gd1 . 2_665 -157.36(9)
O5 Gd1 O6 Gd1 . 2_665 -174.01(14)
O1 Gd1 O6 Gd1 . 2_665 41.09(17)
O4 Gd1 O6 Gd1 . 2_665 142.62(9)
O2 Gd1 O6 Gd1 . 2_665 -42.63(14)
C9 Gd1 O6 Gd1 . 2_665 169.87(10)
C1 Gd1 O6 Gd1 . 2_665 -2.8(2)
C17 Gd1 O6 Gd1 . 2_665 -179.0(2)
Gd1 O1 C1 O2 . . 3.5(4)
Gd1 O1 C1 C2 . . -175.5(3)
Gd1 O2 C1 O1 2_565 . -178.2(4)
Gd1 O2 C1 O1 . . -3.4(3)
Gd1 O2 C1 C2 2_565 . 0.9(8)
Gd1 O2 C1 C2 . . 175.7(3)
Gd1 O2 C1 Gd1 2_565 . -174.8(6)
O7 Gd1 C1 O1 . . 18.1(2)
O6 Gd1 C1 O1 2_665 . 92.6(2)
O2 Gd1 C1 O1 2_565 . 178.6(2)
O3 Gd1 C1 O1 . . -103.3(2)
O5 Gd1 C1 O1 . . -104.9(3)
O4 Gd1 C1 O1 . . -53.3(2)
O2 Gd1 C1 O1 . . 176.6(3)
O6 Gd1 C1 O1 . . 95.3(3)
C9 Gd1 C1 O1 . . -78.7(2)
O7 Gd1 C1 O2 . . -158.44(18)
O6 Gd1 C1 O2 2_665 . -83.95(19)
O2 Gd1 C1 O2 2_565 . 2.1(2)
O3 Gd1 C1 O2 . . 80.09(19)
O5 Gd1 C1 O2 . . 78.6(3)
O1 Gd1 C1 O2 . . -176.6(3)
O4 Gd1 C1 O2 . . 130.10(19)
O6 Gd1 C1 O2 . . -81.3(2)
C9 Gd1 C1 O2 . . 104.69(19)
O1 C1 C2 C3 . . -4.1(6)
O2 C1 C2 C3 . . 176.8(4)
C1 C2 C3 C4 . . 176.0(4)
C2 C3 C4 C8 . . 176.6(4)
C2 C3 C4 C5 . . -6.4(7)
C8 C4 C5 C6 . . -0.1(7)
C3 C4 C5 C6 . . -177.2(4)
C4 C5 C6 C7 . . 1.0(8)
C8 N1 C7 C6 . . 0.6(7)
C5 C6 C7 N1 . . -1.3(8)
C7 N1 C8 C4 . . 0.5(6)
C5 C4 C8 N1 . . -0.7(6)
C3 C4 C8 N1 . . 176.6(4)
Gd1 O4 C9 O3 . . 12.0(3)
Gd1 O4 C9 C10 . . -166.1(3)
Gd1 O3 C9 O4 . . -12.5(4)
Gd1 O3 C9 C10 . . 165.6(3)
O7 Gd1 C9 O4 . . -1.2(2)
O6 Gd1 C9 O4 2_665 . 68.4(4)
O2 Gd1 C9 O4 2_565 . -161.5(2)
O3 Gd1 C9 O4 . . 167.9(4)
O5 Gd1 C9 O4 . . -85.2(2)
O1 Gd1 C9 O4 . . 78.8(2)
O2 Gd1 C9 O4 . . 129.9(2)
O6 Gd1 C9 O4 . . -72.0(2)
C1 Gd1 C9 O4 . . 104.1(2)
C17 Gd1 C9 O4 . . -77.0(2)
O7 Gd1 C9 O3 . . -169.1(2)
O6 Gd1 C9 O3 2_665 . -99.5(4)
O2 Gd1 C9 O3 2_565 . 30.6(2)
O5 Gd1 C9 O3 . . 107.0(2)
O1 Gd1 C9 O3 . . -89.1(2)
O4 Gd1 C9 O3 . . -167.9(4)
O2 Gd1 C9 O3 . . -37.9(2)
O6 Gd1 C9 O3 . . 120.1(2)
C1 Gd1 C9 O3 . . -63.8(2)
C17 Gd1 C9 O3 . . 115.1(2)
O7 Gd1 C9 C10 . . 102.6(12)
O6 Gd1 C9 C10 2_665 . 172.3(11)
O2 Gd1 C9 C10 2_565 . -57.6(12)
O3 Gd1 C9 C10 . . -88.3(13)
O5 Gd1 C9 C10 . . 18.7(12)
O1 Gd1 C9 C10 . . -177.4(12)
O4 Gd1 C9 C10 . . 103.9(13)
O2 Gd1 C9 C10 . . -126.2(12)
O6 Gd1 C9 C10 . . 31.8(13)
C1 Gd1 C9 C10 . . -152.0(12)
C17 Gd1 C9 C10 . . 26.8(12)
O4 C9 C10 C11 . . 179.8(4)
O3 C9 C10 C11 . . 1.7(6)
Gd1 C9 C10 C11 . . 82.6(13)
C9 C10 C11 C12 . . -176.8(4)
C10 C11 C12 C16 . . -173.3(4)
C10 C11 C12 C13 . . 6.1(7)
C16 C12 C13 C14 . . 2.0(6)
C11 C12 C13 C14 . . -177.4(4)
C12 C13 C14 C15 . . -0.1(7)
C16 N2 C15 C14 . . 1.5(7)
C13 C14 C15 N2 . . -1.8(8)
C15 N2 C16 C12 . . 0.6(7)
C13 C12 C16 N2 . . -2.4(6)
C11 C12 C16 N2 . . 177.0(4)
Gd1 O5 C17 O6 . . 9.2(4)
Gd1 O5 C17 C18 . . -170.7(3)
Gd1 O6 C17 O5 2_665 . 168.9(4)
Gd1 O6 C17 O5 . . -8.7(3)
Gd1 O6 C17 C18 2_665 . -11.2(8)
Gd1 O6 C17 C18 . . 171.2(3)
Gd1 O6 C17 Gd1 2_665 . 177.6(6)
O7 Gd1 C17 O5 . . -113.6(2)
O6 Gd1 C17 O5 2_665 . 170.0(2)
O2 Gd1 C17 O5 2_565 . 83.7(2)
O3 Gd1 C17 O5 . . 7.3(2)
O1 Gd1 C17 O5 . . -110.0(3)
O4 Gd1 C17 O5 . . -43.8(2)
O2 Gd1 C17 O5 . . 96.2(3)
O6 Gd1 C17 O5 . . 171.0(3)
C9 Gd1 C17 O5 . . -18.3(2)
O7 Gd1 C17 O6 . . 75.42(19)
O6 Gd1 C17 O6 2_665 . -1.0(2)
O2 Gd1 C17 O6 2_565 . -87.35(19)
O3 Gd1 C17 O6 . . -163.73(18)
O5 Gd1 C17 O6 . . -171.0(3)
O1 Gd1 C17 O6 . . 79.0(3)
O4 Gd1 C17 O6 . . 145.23(19)
O2 Gd1 C17 O6 . . -74.8(3)
C9 Gd1 C17 O6 . . 170.73(19)
O5 C17 C18 C19 . . -16.9(6)
O6 C17 C18 C19 . . 163.2(4)
C17 C18 C19 C20 . . -178.9(4)
C18 C19 C20 C21 . . 153.6(4)
C18 C19 C20 C24 . . -26.0(7)
C24 C20 C21 C22 . . 0.5(7)
C19 C20 C21 C22 . . -179.1(4)
C20 C21 C22 C23 . . -0.3(8)
C24 N3 C23 C22 . . 0.1(9)
C21 C22 C23 N3 . . -0.1(10)
C23 N3 C24 C20 . . 0.1(9)
C21 C20 C24 N3 . . -0.4(8)
C19 C20 C24 N3 . . 179.2(5)
