#------------------------------------------------------------------------------
#$Date: 2021-06-03 10:26:56 +0300 (Thu, 03 Jun 2021) $
#$Revision: 265705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/31/1563100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563100
loop_
_publ_author_name
'Cai, Song Liang'
'Zheng, Sheng Run'
'Fan, Jun'
'Tan, Jing Bo'
'Xiao, Tian Tian'
'Zhang, Wei-Guang'
_publ_section_title
;
 A series of 2D lanthanide (III) coordination polymers constructed from
 2-(pyridin-3-yl)-1H-imidazole-4,5-dicarboxylate
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3172
_journal_page_last               3178
_journal_paper_doi               10.1016/j.jssc.2011.09.006
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'C10 H11 Gd N3 O7, C10 H6 N3 O4, H2 O'
_chemical_formula_sum            'C20 H19 Gd N6 O12'
_chemical_formula_weight         692.66
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.8070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0045(18)
_cell_length_b                   11.9723(13)
_cell_length_c                   12.9776(14)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.18
_cell_volume                     2308.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11729
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.5375
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995).'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0347
_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)+(0.0000P)²+0.1487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                3379
_reflns_number_total             4171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-3172.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1563100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.626850(16) 0.665831(19) 0.078349(19) 0.01557(10) Uani 1 1 d . . .
N1 N 0.5135(3) 0.7860(3) 0.1232(3) 0.0200(10) Uani 1 1 d . . .
C2 C 0.5357(3) 0.8079(4) 0.2356(4) 0.0195(11) Uani 1 1 d . . .
C4 C 0.4587(3) 0.9290(4) 0.3463(4) 0.0227(12) Uani 1 1 d . . .
C6 C 0.3919(4) 0.8495(4) -0.0485(4) 0.0206(12) Uani 1 1 d . . .
N2 N 0.4098(3) 0.8941(3) 0.1443(3) 0.0224(10) Uani 1 1 d . . .
H2 H 0.3620 0.9341 0.1277 0.027 Uiso 1 1 calc R . .
C5 C 0.4370(4) 0.8402(4) 0.0719(4) 0.0207(12) Uani 1 1 d . . .
C1 C 0.6225(3) 0.7652(4) 0.3140(4) 0.0184(12) Uani 1 1 d . . .
C3 C 0.4711(4) 0.8747(4) 0.2492(4) 0.0216(12) Uani 1 1 d . . .
O3 O 0.4875(2) 0.8815(3) 0.4390(3) 0.0221(8) Uani 1 1 d . . .
O4 O 0.4191(3) 1.0200(3) 0.3269(3) 0.0324(10) Uani 1 1 d . . .
O1 O 0.6699(2) 0.7125(3) 0.2714(3) 0.0206(8) Uani 1 1 d . . .
O2 O 0.6458(2) 0.7813(3) 0.4163(3) 0.0271(9) Uani 1 1 d . . .
O2W O 0.7846(2) 0.6375(3) 0.1630(3) 0.0281(9) Uani 1 1 d . . .
H2WB H 0.8239 0.6152 0.1369 0.034 Uiso 1 1 d R . .
H2WA H 0.8126 0.6754 0.2220 0.034 Uiso 1 1 d R . .
O1W O 0.6758(3) 0.8554(3) 0.0909(3) 0.0305(9) Uani 1 1 d . . .
H1WA H 0.6719 0.9094 0.1314 0.037 Uiso 1 1 d R . .
H1WB H 0.7294 0.8543 0.0924 0.037 Uiso 1 1 d R . .
O3W O 0.6536(3) 0.4882(3) 0.0040(3) 0.0379(10) Uani 1 1 d . . .
H3WB H 0.6238 0.4338 0.0167 0.045 Uiso 1 1 d R . .
H3WA H 0.7068 0.4648 0.0139 0.045 Uiso 1 1 d R . .
N3 N 0.2588(4) 0.8440(4) -0.2130(4) 0.0415(14) Uani 1 1 d . . .
C7 C 0.4424(4) 0.8768(4) -0.1123(4) 0.0264(13) Uani 1 1 d . . .
H7 H 0.5042 0.8876 -0.0790 0.032 Uiso 1 1 calc R . .
C10 C 0.3000(4) 0.8346(4) -0.1027(5) 0.0314(14) Uani 1 1 d . . .
H10 H 0.2656 0.8173 -0.0608 0.038 Uiso 1 1 calc R . .
C9 C 0.3093(5) 0.8702(6) -0.2709(5) 0.0441(17) Uani 1 1 d . . .
H9 H 0.2812 0.8769 -0.3476 0.053 Uiso 1 1 calc R . .
C8 C 0.3993(4) 0.8876(5) -0.2248(5) 0.0334(14) Uani 1 1 d . . .
H8 H 0.4314 0.9066 -0.2691 0.040 Uiso 1 1 calc R . .
O5 O -0.1866(3) 0.3840(3) 0.0452(3) 0.0403(11) Uani 1 1 d . . .
N5 N -0.0762(3) 0.5755(4) 0.0923(4) 0.0258(11) Uani 1 1 d . . .
C11 C -0.1059(4) 0.3715(5) 0.0783(5) 0.0307(14) Uani 1 1 d . . .
N6 N -0.0954(3) 0.9285(4) 0.0633(4) 0.0359(13) Uani 1 1 d . . .
C20 C -0.0873(4) 0.8168(4) 0.0701(5) 0.0307(14) Uani 1 1 d . . .
H20 H -0.1390 0.7736 0.0394 0.037 Uiso 1 1 calc R . .
C15 C -0.0040(4) 0.6407(4) 0.1262(4) 0.0242(12) Uani 1 1 d . . .
C12 C -0.0434(4) 0.4675(4) 0.1049(4) 0.0243(12) Uani 1 1 d . . .
C16 C -0.0056(4) 0.7631(4) 0.1208(5) 0.0285(13) Uani 1 1 d . . .
O6 O -0.0702(3) 0.2724(3) 0.0907(4) 0.0407(11) Uani 1 1 d . . .
H6 H -0.0158 0.2771 0.1254 0.061 Uiso 1 1 calc R . .
N4 N 0.0723(3) 0.5792(3) 0.1610(4) 0.0275(11) Uani 1 1 d . . .
H4 H 0.1263 0.6049 0.1872 0.033 Uiso 1 1 calc R . .
C14 C 0.1208(4) 0.3824(5) 0.1833(5) 0.0354(15) Uani 1 1 d . . .
C13 C 0.0486(4) 0.4695(4) 0.1473(4) 0.0260(13) Uani 1 1 d . . .
C17 C 0.0707(4) 0.8277(5) 0.1639(5) 0.0354(15) Uani 1 1 d . . .
H17 H 0.1268 0.7941 0.1972 0.042 Uiso 1 1 calc R . .
C18 C 0.0636(4) 0.9424(5) 0.1573(5) 0.0421(17) Uani 1 1 d . . .
H18 H 0.1143 0.9876 0.1857 0.051 Uiso 1 1 calc R . .
C19 C -0.0207(5) 0.9879(5) 0.1075(5) 0.0435(17) Uani 1 1 d . . .
H19 H -0.0257 1.0653 0.1047 0.052 Uiso 1 1 calc R . .
O7 O 0.0955(3) 0.2814(3) 0.1754(4) 0.0420(11) Uani 1 1 d . . .
O8 O 0.1988(3) 0.4164(3) 0.2186(4) 0.0492(13) Uani 1 1 d . . .
O4W O 0.2700(2) 0.0393(3) 0.0712(3) 0.0377(11) Uani 1 1 d . . .
H4WA H 0.2072 0.0364 0.0159 0.057 Uiso 1 1 d R . .
H4WB H 0.2636 0.0574 0.1226 0.057 Uiso 1 1 d R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Gd1 O3 77.03(12) 4_575 4_575
O2 Gd1 O2W 89.07(13) 4_575 .
O3 Gd1 O2W 149.33(13) 4_575 .
O2 Gd1 O1W 69.66(13) 4_575 .
O3 Gd1 O1W 118.27(12) 4_575 .
O2W Gd1 O1W 80.70(12) . .
O2 Gd1 O4 146.06(12) 4_575 2_645
O3 Gd1 O4 80.56(12) 4_575 2_645
O2W Gd1 O4 97.73(13) . 2_645
O1W Gd1 O4 144.22(13) . 2_645
O2 Gd1 O1 142.87(12) 4_575 .
O3 Gd1 O1 132.67(12) 4_575 .
O2W Gd1 O1 72.97(12) . .
O1W Gd1 O1 75.42(12) . .
O4 Gd1 O1 70.09(12) 2_645 .
O2 Gd1 O3W 77.17(14) 4_575 .
O3 Gd1 O3W 75.05(12) 4_575 .
O2W Gd1 O3W 75.26(12) . .
O1W Gd1 O3W 139.01(14) . .
O4 Gd1 O3W 72.60(14) 2_645 .
O1 Gd1 O3W 126.20(12) . .
O2 Gd1 N1 113.38(13) 4_575 .
O3 Gd1 N1 76.15(12) 4_575 .
O2W Gd1 N1 134.45(12) . .
O1W Gd1 N1 71.99(13) . .
O4 Gd1 N1 85.08(14) 2_645 .
O1 Gd1 N1 65.36(12) . .
O3W Gd1 N1 145.93(13) . .
C5 N1 C2 105.2(4) . .
C5 N1 Gd1 139.9(4) . .
C2 N1 Gd1 114.9(3) . .
C3 C2 N1 109.5(4) . .
C3 C2 C1 132.6(5) . .
N1 C2 C1 117.7(5) . .
O4 C4 O3 124.9(5) . .
O4 C4 C3 115.5(5) . .
O3 C4 C3 119.7(4) . .
C10 C6 C7 117.9(5) . .
C10 C6 C5 122.8(5) . .
C7 C6 C5 119.2(5) . .
C5 N2 C3 108.5(4) . .
C5 N2 H2 125.8 . .
C3 N2 H2 125.8 . .
N1 C5 N2 111.3(4) . .
N1 C5 C6 124.9(5) . .
N2 C5 C6 123.6(4) . .
O2 C1 O1 123.4(4) . .
O2 C1 C2 120.7(5) . .
O1 C1 C2 115.9(4) . .
C2 C3 N2 105.5(4) . .
C2 C3 C4 134.8(5) . .
N2 C3 C4 119.6(4) . .
C4 O3 Gd1 138.6(3) . 4_576
C4 O4 Gd1 140.0(4) . 2_655
C1 O1 Gd1 125.9(3) . .
C1 O2 Gd1 156.1(3) . 4_576
Gd1 O2W H2WB 132.1 . .
Gd1 O2W H2WA 116.7 . .
H2WB O2W H2WA 107.4 . .
Gd1 O1W H1WA 131.8 . .
Gd1 O1W H1WB 106.8 . .
H1WA O1W H1WB 107.7 . .
Gd1 O3W H3WB 113.2 . .
Gd1 O3W H3WA 122.4 . .
H3WB O3W H3WA 108.2 . .
C9 N3 C10 117.5(5) . .
C8 C7 C6 118.9(5) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
N3 C10 C6 122.7(6) . .
N3 C10 H10 118.7 . .
C6 C10 H10 118.7 . .
N3 C9 C8 123.8(6) . .
N3 C9 H9 118.1 . .
C8 C9 H9 118.1 . .
C9 C8 C7 119.2(6) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C15 N5 C12 105.3(4) . .
O5 C11 O6 121.2(5) . .
O5 C11 C12 121.9(5) . .
O6 C11 C12 116.9(5) . .
C19 N6 C20 117.2(5) . .
N6 C20 C16 123.0(5) . .
N6 C20 H20 118.5 . .
C16 C20 H20 118.5 . .
N5 C15 N4 111.0(5) . .
N5 C15 C16 125.0(5) . .
N4 C15 C16 123.9(5) . .
C13 C12 N5 109.7(5) . .
C13 C12 C11 129.9(5) . .
N5 C12 C11 120.4(5) . .
C20 C16 C17 118.1(5) . .
C20 C16 C15 118.9(5) . .
C17 C16 C15 123.0(5) . .
C11 O6 H6 109.5 . .
C15 N4 C13 107.9(4) . .
C15 N4 H4 126.0 . .
C13 N4 H4 126.0 . .
O8 C14 O7 126.6(6) . .
O8 C14 C13 116.5(5) . .
O7 C14 C13 117.0(5) . .
N4 C13 C12 106.1(4) . .
N4 C13 C14 119.1(5) . .
C12 C13 C14 134.8(5) . .
C18 C17 C16 119.6(6) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 117.9(6) . .
C17 C18 H18 121.1 . .
C19 C18 H18 121.1 . .
N6 C19 C18 124.2(6) . .
N6 C19 H19 117.9 . .
C18 C19 H19 117.9 . .
H4WA O4W H4WB 102.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.322(4) 4_575
Gd1 O3 2.360(3) 4_575
Gd1 O2W 2.374(3) .
Gd1 O1W 2.387(3) .
Gd1 O4 2.402(4) 2_645
Gd1 O1 2.405(3) .
Gd1 O3W 2.438(4) .
Gd1 N1 2.546(4) .
N1 C5 1.327(6) .
N1 C2 1.392(6) .
C2 C3 1.370(7) .
C2 C1 1.475(6) .
C4 O4 1.239(6) .
C4 O3 1.253(6) .
C4 C3 1.495(7) .
C6 C10 1.386(7) .
C6 C7 1.393(8) .
C6 C5 1.461(7) .
N2 C5 1.338(7) .
N2 C3 1.370(6) .
N2 H2 0.8600 .
C1 O2 1.253(6) .
C1 O1 1.261(6) .
O3 Gd1 2.360(3) 4_576
O4 Gd1 2.402(4) 2_655
O2 Gd1 2.322(4) 4_576
O2W H2WB 0.8607 .
O2W H2WA 0.8597 .
O1W H1WA 0.8501 .
O1W H1WB 0.8500 .
O3W H3WB 0.8590 .
O3W H3WA 0.8588 .
N3 C9 1.330(9) .
N3 C10 1.340(7) .
C7 C8 1.370(8) .
C7 H7 0.9300 .
C10 H10 0.9300 .
C9 C8 1.355(8) .
C9 H9 0.9300 .
C8 H8 0.9300 .
O5 C11 1.210(7) .
N5 C15 1.327(7) .
N5 C12 1.382(6) .
C11 O6 1.301(6) .
C11 C12 1.477(8) .
N6 C19 1.324(8) .
N6 C20 1.344(6) .
C20 C16 1.384(7) .
C20 H20 0.9300 .
C15 N4 1.352(6) .
C15 C16 1.467(7) .
C12 C13 1.367(7) .
C16 C17 1.377(8) .
O6 H6 0.8200 .
N4 C13 1.360(6) .
N4 H4 0.8600 .
C14 O8 1.229(7) .
C14 O7 1.266(7) .
C14 C13 1.497(8) .
C17 C18 1.378(8) .
C17 H17 0.9300 .
C18 C19 1.374(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
O4W H4WA 0.9960 .
O4W H4WB 0.7428 .
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
O2 Gd1 N1 C5 34.9(5) 4_575 . . .
O3 Gd1 N1 C5 -34.1(5) 4_575 . . .
O2W Gd1 N1 C5 148.4(5) . . . .
O1W Gd1 N1 C5 92.3(5) . . . .
O4 Gd1 N1 C5 -115.6(5) 2_645 . . .
O1 Gd1 N1 C5 174.1(6) . . . .
O3W Gd1 N1 C5 -67.1(6) . . . .
O2 Gd1 N1 C2 -142.8(3) 4_575 . . .
O3 Gd1 N1 C2 148.3(4) 4_575 . . .
O2W Gd1 N1 C2 -29.2(4) . . . .
O1W Gd1 N1 C2 -85.4(3) . . . .
O4 Gd1 N1 C2 66.8(3) 2_645 . . .
O1 Gd1 N1 C2 -3.5(3) . . . .
O3W Gd1 N1 C2 115.3(3) . . . .
C5 N1 C2 C3 0.4(6) . . . .
Gd1 N1 C2 C3 178.8(3) . . . .
C5 N1 C2 C1 -175.3(4) . . . .
Gd1 N1 C2 C1 3.1(5) . . . .
C2 N1 C5 N2 -0.1(6) . . . .
Gd1 N1 C5 N2 -177.9(4) . . . .
C2 N1 C5 C6 174.4(5) . . . .
Gd1 N1 C5 C6 -3.4(8) . . . .
C3 N2 C5 N1 -0.1(6) . . . .
C3 N2 C5 C6 -174.8(5) . . . .
C10 C6 C5 N1 135.3(6) . . . .
C7 C6 C5 N1 -46.1(7) . . . .
C10 C6 C5 N2 -50.9(7) . . . .
C7 C6 C5 N2 127.8(6) . . . .
C3 C2 C1 O2 6.2(9) . . . .
N1 C2 C1 O2 -179.3(4) . . . .
C3 C2 C1 O1 -174.0(5) . . . .
N1 C2 C1 O1 0.5(6) . . . .
N1 C2 C3 N2 -0.5(6) . . . .
C1 C2 C3 N2 174.4(5) . . . .
N1 C2 C3 C4 -177.1(6) . . . .
C1 C2 C3 C4 -2.3(11) . . . .
C5 N2 C3 C2 0.4(6) . . . .
C5 N2 C3 C4 177.7(5) . . . .
O4 C4 C3 C2 147.3(6) . . . .
O3 C4 C3 C2 -33.1(9) . . . .
O4 C4 C3 N2 -29.0(7) . . . .
O3 C4 C3 N2 150.6(5) . . . .
O4 C4 O3 Gd1 -112.2(6) . . . 4_576
C3 C4 O3 Gd1 68.2(7) . . . 4_576
O3 C4 O4 Gd1 2.7(9) . . . 2_655
C3 C4 O4 Gd1 -177.7(4) . . . 2_655
O2 C1 O1 Gd1 175.3(3) . . . .
C2 C1 O1 Gd1 -4.5(6) . . . .
O2 Gd1 O1 C1 101.2(4) 4_575 . . .
O3 Gd1 O1 C1 -34.1(4) 4_575 . . .
O2W Gd1 O1 C1 165.6(4) . . . .
O1W Gd1 O1 C1 81.1(4) . . . .
O4 Gd1 O1 C1 -89.3(4) 2_645 . . .
O3W Gd1 O1 C1 -138.0(3) . . . .
N1 Gd1 O1 C1 4.5(3) . . . .
O1 C1 O2 Gd1 -169.0(6) . . . 4_576
C2 C1 O2 Gd1 10.8(11) . . . 4_576
C10 C6 C7 C8 0.0(8) . . . .
C5 C6 C7 C8 -178.7(5) . . . .
C9 N3 C10 C6 -0.9(9) . . . .
C7 C6 C10 N3 0.8(8) . . . .
C5 C6 C10 N3 179.5(5) . . . .
C10 N3 C9 C8 0.0(10) . . . .
N3 C9 C8 C7 0.8(10) . . . .
C6 C7 C8 C9 -0.8(9) . . . .
C19 N6 C20 C16 0.1(10) . . . .
C12 N5 C15 N4 -1.0(6) . . . .
C12 N5 C15 C16 175.5(5) . . . .
C15 N5 C12 C13 0.6(6) . . . .
C15 N5 C12 C11 177.9(5) . . . .
O5 C11 C12 C13 176.7(6) . . . .
O6 C11 C12 C13 -4.1(9) . . . .
O5 C11 C12 N5 -0.1(9) . . . .
O6 C11 C12 N5 179.1(5) . . . .
N6 C20 C16 C17 -1.4(10) . . . .
N6 C20 C16 C15 178.7(5) . . . .
N5 C15 C16 C20 -4.6(9) . . . .
N4 C15 C16 C20 171.5(6) . . . .
N5 C15 C16 C17 175.4(6) . . . .
N4 C15 C16 C17 -8.5(10) . . . .
N5 C15 N4 C13 1.1(7) . . . .
C16 C15 N4 C13 -175.5(5) . . . .
C15 N4 C13 C12 -0.7(6) . . . .
C15 N4 C13 C14 -177.9(5) . . . .
N5 C12 C13 N4 0.1(6) . . . .
C11 C12 C13 N4 -177.0(6) . . . .
N5 C12 C13 C14 176.6(6) . . . .
C11 C12 C13 C14 -0.4(11) . . . .
O8 C14 C13 N4 -3.6(9) . . . .
O7 C14 C13 N4 175.8(5) . . . .
O8 C14 C13 C12 -179.9(6) . . . .
O7 C14 C13 C12 -0.4(10) . . . .
C20 C16 C17 C18 1.2(10) . . . .
C15 C16 C17 C18 -178.8(6) . . . .
C16 C17 C18 C19 0.1(10) . . . .
C20 N6 C19 C18 1.4(10) . . . .
C17 C18 C19 N6 -1.5(11) . . . .
