#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:52:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179428 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/25/4332598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332598
loop_
_publ_author_name
'Gao, Hong-Ling'
'Yi, Long'
'Zhao, Bin'
'Zhao, Xiao-Qing'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Synthesis and Characterization of Metal−Organic Frameworks Based
 on 4-Hydroxypyridine-2,6-dicarboxylic Acid and Pyridine-2,6-dicarboxylic
 Acid Ligands
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5980
_journal_page_last               5988
_journal_paper_doi               10.1021/ic060550j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C21 H17 Cl0 Gd2 N3 O16'
_chemical_formula_weight         881.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.627(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.906(3)
_cell_length_b                   17.443(5)
_cell_length_c                   13.201(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2459.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8242
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    5.436
_exptl_absorpt_correction_T_max  0.4094
_exptl_absorpt_correction_T_min  0.3435
_exptl_absorpt_correction_type   MULTI-SCANnone
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00321(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.221
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0155P)²+3.3516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                3204
_reflns_number_total             3527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060550jsup6.cif
_cod_data_source_block           020419b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2459.9(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332598
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
Gd1 Gd 0.328543(17) 0.043088(10) 0.411659(14) 0.01507(8) Uani 1 1 d .
Gd2 Gd -0.158486(17) 0.254659(10) 0.404663(14) 0.01439(8) Uani 1 1 d .
O1 O 0.4562(2) 0.00837(14) 0.5875(2) 0.0201(6) Uani 1 1 d .
O2 O 0.5058(3) 0.0239(2) 0.7586(2) 0.0449(9) Uani 1 1 d .
O3 O 0.1756(2) 0.14580(15) 0.3769(2) 0.0249(6) Uani 1 1 d .
O4 O 0.0534(3) 0.23552(15) 0.4249(2) 0.0279(7) Uani 1 1 d .
O5 O 0.6386(3) 0.21092(17) 0.3976(2) 0.0342(7) Uani 1 1 d .
O6 O 0.4841(2) 0.14950(15) 0.4487(2) 0.0217(6) Uani 1 1 d .
O7 O 0.2052(2) 0.00994(15) 0.2457(2) 0.0247(6) Uani 1 1 d .
O8 O 0.1385(3) 0.02807(18) 0.0763(2) 0.0378(8) Uani 1 1 d .
O9 O -0.1715(3) 0.29259(16) 0.5674(2) 0.0355(8) Uani 1 1 d .
O10 O -0.1747(3) 0.23859(15) 0.7202(2) 0.0266(7) Uani 1 1 d .
O11 O -0.1292(3) 0.36209(15) 1.0146(2) 0.0241(6) Uani 1 1 d .
O12 O -0.1563(2) 0.48874(14) 1.0262(2) 0.0210(6) Uani 1 1 d .
O13 O 0.3320(3) -0.09975(16) 0.3892(2) 0.0244(7) Uani 1 1 d D
O14 O -0.0439(3) 0.37914(16) 0.4233(2) 0.0288(7) Uani 1 1 d D
O15 O -0.2987(3) 0.35931(19) 0.3371(3) 0.0388(8) Uani 1 1 d D
N1 N 0.2895(3) 0.11935(17) 0.5681(2) 0.0175(7) Uani 1 1 d .
N2 N 0.3721(3) 0.11864(18) 0.2591(2) 0.0190(7) Uani 1 1 d .
N3 N -0.1465(3) 0.37082(18) 0.8144(2) 0.0196(7) Uani 1 1 d .
C1 C 0.4445(4) 0.0403(2) 0.6735(3) 0.0209(9) Uani 1 1 d .
C2 C 0.3486(4) 0.1035(2) 0.6646(3) 0.0192(9) Uani 1 1 d .
C3 C 0.3222(4) 0.1408(2) 0.7501(3) 0.0293(10) Uani 1 1 d .
H3A H 0.3672 0.1297 0.8161 0.035 Uiso 1 1 calc R
C4 C 0.2283(4) 0.1946(3) 0.7357(3) 0.0337(11) Uani 1 1 d .
H4A H 0.2079 0.2202 0.7919 0.040 Uiso 1 1 calc R
C5 C 0.1649(4) 0.2101(2) 0.6369(4) 0.0318(11) Uani 1 1 d .
H5A H 0.1002 0.2458 0.6256 0.038 Uiso 1 1 calc R
C6 C 0.1983(3) 0.1723(2) 0.5547(3) 0.0189(9) Uani 1 1 d .
C7 C 0.1379(4) 0.1849(2) 0.4432(3) 0.0198(9) Uani 1 1 d .
C8 C 0.5358(4) 0.1769(2) 0.3804(3) 0.0203(9) Uani 1 1 d .
C9 C 0.4681(4) 0.1675(2) 0.2703(3) 0.0210(9) Uani 1 1 d .
C10 C 0.5018(4) 0.2045(3) 0.1870(3) 0.0309(11) Uani 1 1 d .
H10A H 0.5689 0.2385 0.1965 0.037 Uiso 1 1 calc R
C11 C 0.4324(4) 0.1894(3) 0.0895(4) 0.0369(12) Uani 1 1 d .
H11A H 0.4523 0.2131 0.0319 0.044 Uiso 1 1 calc R
C12 C 0.3333(4) 0.1387(3) 0.0780(3) 0.0322(11) Uani 1 1 d .
H12A H 0.2857 0.1283 0.0127 0.039 Uiso 1 1 calc R
C13 C 0.3060(4) 0.1039(2) 0.1645(3) 0.0218(9) Uani 1 1 d .
C14 C 0.2070(4) 0.0428(2) 0.1612(3) 0.0214(9) Uani 1 1 d .
C15 C -0.1659(4) 0.2948(2) 0.6631(3) 0.0217(9) Uani 1 1 d .
C16 C -0.1456(4) 0.3717(2) 0.7134(3) 0.0210(9) Uani 1 1 d .
C17 C -0.1237(4) 0.4385(2) 0.6627(3) 0.0316(11) Uani 1 1 d .
H17A H -0.1247 0.4379 0.5921 0.038 Uiso 1 1 calc R
C18 C -0.1007(4) 0.5049(2) 0.7173(3) 0.0307(11) Uani 1 1 d .
H18A H -0.0840 0.5499 0.6847 0.037 Uiso 1 1 calc R
C19 C -0.1024(4) 0.5047(2) 0.8219(3) 0.0248(10) Uani 1 1 d .
H19A H -0.0869 0.5494 0.8607 0.030 Uiso 1 1 calc R
C20 C -0.1276(4) 0.4364(2) 0.8674(3) 0.0187(9) Uani 1 1 d .
C21 C -0.1373(3) 0.4290(2) 0.9785(3) 0.0194(9) Uani 1 1 d .
O16 O 0.5732(10) 0.4429(5) 0.4740(8) 0.234(5) Uani 1 1 d .
H3 H -0.079(5) 0.4274(15) 0.411(4) 0.08(2) Uiso 1 1 d D
H4 H 0.035(3) 0.392(4) 0.460(5) 0.12(3) Uiso 1 1 d D
H6 H -0.350(4) 0.376(3) 0.380(3) 0.062(18) Uiso 1 1 d D
H1 H 0.394(4) -0.129(3) 0.430(4) 0.09(2) Uiso 1 1 d D
H2 H 0.262(3) -0.129(2) 0.391(4) 0.059(17) Uiso 1 1 d D
H5 H -0.310(6) 0.379(4) 0.271(2) 0.11(3) Uiso 1 1 d D
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'
Cl Cl 0.1484 0.1585 '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
O12 Gd1 O7 83.29(9) 2_546 .
O12 Gd1 O3 78.46(9) 2_546 .
O7 Gd1 O3 76.59(9) . .
O12 Gd1 O6 141.01(9) 2_546 .
O7 Gd1 O6 126.31(9) . .
O3 Gd1 O6 84.38(9) . .
O12 Gd1 O13 71.24(9) 2_546 .
O7 Gd1 O13 70.85(9) . .
O3 Gd1 O13 137.40(9) . .
O6 Gd1 O13 137.37(9) . .
O12 Gd1 O1 130.93(9) 2_546 3_656
O7 Gd1 O1 105.62(9) . 3_656
O3 Gd1 O1 150.53(9) . 3_656
O6 Gd1 O1 70.56(8) . 3_656
O13 Gd1 O1 67.03(9) . 3_656
O12 Gd1 O1 85.14(9) 2_546 .
O7 Gd1 O1 152.19(9) . .
O3 Gd1 O1 125.47(9) . .
O6 Gd1 O1 76.78(8) . .
O13 Gd1 O1 81.50(9) . .
O1 Gd1 O1 64.50(10) 3_656 .
O12 Gd1 N2 139.96(9) 2_546 .
O7 Gd1 N2 63.85(10) . .
O3 Gd1 N2 72.39(9) . .
O6 Gd1 N2 62.59(9) . .
O13 Gd1 N2 114.41(10) . .
O1 Gd1 N2 82.19(9) 3_656 .
O1 Gd1 N2 134.32(9) . .
O12 Gd1 N1 70.12(9) 2_546 .
O7 Gd1 N1 135.02(10) . .
O3 Gd1 N1 63.24(10) . .
O6 Gd1 N1 70.89(9) . .
O13 Gd1 N1 128.25(9) . .
O1 Gd1 N1 119.28(9) 3_656 .
O1 Gd1 N1 62.26(9) . .
N2 Gd1 N1 117.34(10) . .
O9 Gd2 O4 100.67(11) . .
O9 Gd2 O5 83.88(11) . 1_455
O4 Gd2 O5 152.17(11) . 1_455
O9 Gd2 O10 158.87(10) . 4_565
O4 Gd2 O10 89.53(10) . 4_565
O5 Gd2 O10 95.75(10) 1_455 4_565
O9 Gd2 O15 88.50(11) . .
O4 Gd2 O15 134.05(10) . .
O5 Gd2 O15 73.06(11) 1_455 .
O10 Gd2 O15 71.33(10) 4_565 .
O9 Gd2 O11 73.28(9) . 4_565
O4 Gd2 O11 78.77(9) . 4_565
O5 Gd2 O11 76.32(10) 1_455 4_565
O10 Gd2 O11 127.27(9) 4_565 4_565
O15 Gd2 O11 145.77(10) . 4_565
O9 Gd2 O14 77.27(10) . .
O4 Gd2 O14 69.05(10) . .
O5 Gd2 O14 138.08(10) 1_455 .
O10 Gd2 O14 89.44(10) 4_565 .
O15 Gd2 O14 69.39(11) . .
O11 Gd2 O14 130.83(10) 4_565 .
O9 Gd2 N3 136.06(10) . 4_565
O4 Gd2 N3 77.34(10) . 4_565
O5 Gd2 N3 80.49(10) 1_455 4_565
O10 Gd2 N3 64.06(9) 4_565 4_565
O15 Gd2 N3 124.73(11) . 4_565
O11 Gd2 N3 63.21(9) 4_565 4_565
O14 Gd2 N3 137.22(10) . 4_565
C1 O1 Gd1 114.0(2) . 3_656
C1 O1 Gd1 124.7(2) . .
Gd1 O1 Gd1 115.50(10) 3_656 .
C7 O3 Gd1 125.8(2) . .
C7 O4 Gd2 143.3(2) . .
C8 O5 Gd2 167.5(3) . 1_655
C8 O6 Gd1 122.0(2) . .
C14 O7 Gd1 126.4(2) . .
C15 O9 Gd2 163.6(3) . .
C15 O10 Gd2 124.8(2) . 4_566
C21 O11 Gd2 123.3(2) . 4_566
C21 O12 Gd1 136.1(2) . 2_556
Gd1 O13 H1 120(4) . .
Gd1 O13 H2 121(3) . .
H1 O13 H2 101(5) . .
Gd2 O14 H3 127(4) . .
Gd2 O14 H4 131(5) . .
H3 O14 H4 100(6) . .
Gd2 O15 H6 115(3) . .
Gd2 O15 H5 126(4) . .
H6 O15 H5 119(5) . .
C2 N1 C6 118.0(3) . .
C2 N1 Gd1 122.3(2) . .
C6 N1 Gd1 119.4(3) . .
C9 N2 C13 119.3(3) . .
C9 N2 Gd1 120.9(3) . .
C13 N2 Gd1 119.4(2) . .
C20 N3 C16 118.8(3) . .
C20 N3 Gd2 121.1(2) . 4_566
C16 N3 Gd2 119.7(2) . 4_566
O2 C1 O1 125.1(4) . .
O2 C1 C2 119.1(3) . .
O1 C1 C2 115.8(3) . .
N1 C2 C3 122.8(4) . .
N1 C2 C1 114.8(3) . .
C3 C2 C1 122.4(4) . .
C4 C3 C2 118.7(4) . .
C4 C3 H3A 120.7 . .
C2 C3 H3A 120.6 . .
C5 C4 C3 119.0(4) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C4 C5 C6 119.4(4) . .
C4 C5 H5A 120.3 . .
C6 C5 H5A 120.3 . .
N1 C6 C5 122.1(4) . .
N1 C6 C7 113.3(3) . .
C5 C6 C7 124.6(4) . .
O3 C7 O4 125.5(4) . .
O3 C7 C6 117.9(3) . .
O4 C7 C6 116.7(3) . .
O5 C8 O6 124.7(4) . .
O5 C8 C9 118.5(3) . .
O6 C8 C9 116.8(3) . .
N2 C9 C10 122.5(4) . .
N2 C9 C8 113.5(3) . .
C10 C9 C8 124.0(4) . .
C11 C10 C9 117.8(4) . .
C11 C10 H10A 121.1 . .
C9 C10 H10A 121.1 . .
C12 C11 C10 119.7(4) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
C11 C12 C13 119.1(4) . .
C11 C12 H12A 120.5 . .
C13 C12 H12A 120.5 . .
N2 C13 C12 121.6(4) . .
N2 C13 C14 114.3(3) . .
C12 C13 C14 124.0(4) . .
O8 C14 O7 126.2(4) . .
O8 C14 C13 118.0(3) . .
O7 C14 C13 115.8(3) . .
O10 C15 O9 126.1(4) . .
O10 C15 C16 117.3(3) . .
O9 C15 C16 116.7(4) . .
N3 C16 C17 121.8(4) . .
N3 C16 C15 113.8(3) . .
C17 C16 C15 124.3(4) . .
C18 C17 C16 119.4(4) . .
C18 C17 H17A 120.3 . .
C16 C17 H17A 120.3 . .
C17 C18 C19 119.2(4) . .
C17 C18 H18A 120.4 . .
C19 C18 H18A 120.4 . .
C20 C19 C18 118.5(4) . .
C20 C19 H19A 120.7 . .
C18 C19 H19A 120.7 . .
N3 C20 C19 122.2(4) . .
N3 C20 C21 113.9(3) . .
C19 C20 C21 123.9(3) . .
O11 C21 O12 125.9(4) . .
O11 C21 C20 116.0(3) . .
O12 C21 C20 118.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12 2.392(3) 2_546
Gd1 O7 2.399(3) .
Gd1 O3 2.428(3) .
Gd1 O6 2.495(3) .
Gd1 O13 2.510(3) .
Gd1 O1 2.512(3) 3_656
Gd1 O1 2.528(3) .
Gd1 N2 2.531(3) .
Gd1 N1 2.563(3) .
Gd2 O9 2.279(3) .
Gd2 O4 2.296(3) .
Gd2 O5 2.325(3) 1_455
Gd2 O10 2.409(3) 4_565
Gd2 O15 2.432(3) .
Gd2 O11 2.484(3) 4_565
Gd2 O14 2.493(3) .
Gd2 N3 2.508(3) 4_565
O1 C1 1.293(5) .
O1 Gd1 2.512(3) 3_656
O2 C1 1.220(5) .
O3 C7 1.243(5) .
O4 C7 1.264(5) .
O5 C8 1.248(5) .
O5 Gd2 2.325(3) 1_655
O6 C8 1.251(4) .
O7 C14 1.258(5) .
O8 C14 1.242(5) .
O9 C15 1.254(5) .
O10 C15 1.252(5) .
O10 Gd2 2.409(3) 4_566
O11 C21 1.256(5) .
O11 Gd2 2.484(3) 4_566
O12 C21 1.257(5) .
O12 Gd1 2.392(3) 2_556
O13 H1 0.927(11) .
O13 H2 0.924(10) .
O14 H3 0.926(10) .
O14 H4 0.925(11) .
O15 H6 0.919(10) .
O15 H5 0.925(11) .
N1 C2 1.336(5) .
N1 C6 1.343(5) .
N2 C9 1.335(5) .
N2 C13 1.335(5) .
N3 C20 1.335(5) .
N3 C16 1.335(5) .
N3 Gd2 2.508(3) 4_566
C1 C2 1.507(5) .
C2 C3 1.383(5) .
C3 C4 1.374(6) .
C3 H3A 0.9300 .
C4 C5 1.373(6) .
C4 H4A 0.9300 .
C5 C6 1.380(6) .
C5 H5A 0.9300 .
C6 C7 1.503(6) .
C8 C9 1.501(6) .
C9 C10 1.387(6) .
C10 C11 1.381(6) .
C10 H10A 0.9300 .
C11 C12 1.380(6) .
C11 H11A 0.9300 .
C12 C13 1.379(6) .
C12 H12A 0.9300 .
C13 C14 1.511(6) .
C15 C16 1.493(6) .
C16 C17 1.389(6) .
C17 C18 1.360(6) .
C17 H17A 0.9300 .
C18 C19 1.385(6) .
C18 H18A 0.9300 .
C19 C20 1.388(5) .
C19 H19A 0.9300 .
C20 C21 1.497(5) .
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_4
O12 Gd1 O1 C1 -68.2(3) 2_546 .
O7 Gd1 O1 C1 -133.8(3) . .
O3 Gd1 O1 C1 3.9(3) . .
O6 Gd1 O1 C1 77.0(3) . .
O13 Gd1 O1 C1 -139.9(3) . .
O1 Gd1 O1 C1 151.6(3) 3_656 .
N2 Gd1 O1 C1 104.1(3) . .
N1 Gd1 O1 C1 1.9(3) . .
O12 Gd1 O1 Gd1 140.26(12) 2_546 3_656
O7 Gd1 O1 Gd1 74.6(2) . 3_656
O3 Gd1 O1 Gd1 -147.62(10) . 3_656
O6 Gd1 O1 Gd1 -74.52(11) . 3_656
O13 Gd1 O1 Gd1 68.54(11) . 3_656
O1 Gd1 O1 Gd1 0.0 3_656 3_656
N2 Gd1 O1 Gd1 -47.44(17) . 3_656
N1 Gd1 O1 Gd1 -149.66(14) . 3_656
O12 Gd1 O3 C7 67.7(3) 2_546 .
O7 Gd1 O3 C7 153.5(3) . .
O6 Gd1 O3 C7 -77.1(3) . .
O13 Gd1 O3 C7 112.7(3) . .
O1 Gd1 O3 C7 -108.4(3) 3_656 .
O1 Gd1 O3 C7 -7.7(3) . .
N2 Gd1 O3 C7 -140.1(3) . .
N1 Gd1 O3 C7 -5.7(3) . .
O9 Gd2 O4 C7 95.4(5) . .
O5 Gd2 O4 C7 -1.8(6) 1_455 .
O10 Gd2 O4 C7 -103.2(5) 4_565 .
O15 Gd2 O4 C7 -166.3(4) . .
O11 Gd2 O4 C7 25.0(5) 4_565 .
O14 Gd2 O4 C7 167.2(5) . .
N3 Gd2 O4 C7 -39.7(5) 4_565 .
O12 Gd1 O6 C8 -155.6(3) 2_546 .
O7 Gd1 O6 C8 -23.0(3) . .
O3 Gd1 O6 C8 -91.8(3) . .
O13 Gd1 O6 C8 78.4(3) . .
O1 Gd1 O6 C8 72.5(3) 3_656 .
O1 Gd1 O6 C8 139.8(3) . .
N2 Gd1 O6 C8 -18.7(3) . .
N1 Gd1 O6 C8 -155.4(3) . .
O12 Gd1 O7 C14 152.3(3) 2_546 .
O3 Gd1 O7 C14 72.7(3) . .
O6 Gd1 O7 C14 0.1(3) . .
O13 Gd1 O7 C14 -135.2(3) . .
O1 Gd1 O7 C14 -77.0(3) 3_656 .
O1 Gd1 O7 C14 -141.6(3) . .
N2 Gd1 O7 C14 -4.1(3) . .
N1 Gd1 O7 C14 99.4(3) . .
O4 Gd2 O9 C15 -61.0(10) . .
O5 Gd2 O9 C15 91.2(10) 1_455 .
O10 Gd2 O9 C15 -178.7(9) 4_565 .
O15 Gd2 O9 C15 164.3(10) . .
O11 Gd2 O9 C15 13.7(10) 4_565 .
O14 Gd2 O9 C15 -126.5(11) . .
N3 Gd2 O9 C15 21.7(11) 4_565 .
O12 Gd1 N1 C2 92.4(3) 2_546 .
O7 Gd1 N1 C2 149.9(3) . .
O3 Gd1 N1 C2 179.2(3) . .
O6 Gd1 N1 C2 -87.4(3) . .
O13 Gd1 N1 C2 48.5(3) . .
O1 Gd1 N1 C2 -34.1(3) 3_656 .
O1 Gd1 N1 C2 -2.6(3) . .
N2 Gd1 N1 C2 -130.7(3) . .
O12 Gd1 N1 C6 -81.0(3) 2_546 .
O7 Gd1 N1 C6 -23.5(3) . .
O3 Gd1 N1 C6 5.8(2) . .
O6 Gd1 N1 C6 99.1(3) . .
O13 Gd1 N1 C6 -124.9(3) . .
O1 Gd1 N1 C6 152.4(2) 3_656 .
O1 Gd1 N1 C6 -176.1(3) . .
N2 Gd1 N1 C6 55.8(3) . .
O12 Gd1 N2 C9 149.3(2) 2_546 .
O7 Gd1 N2 C9 -172.6(3) . .
O3 Gd1 N2 C9 104.1(3) . .
O6 Gd1 N2 C9 11.3(3) . .
O13 Gd1 N2 C9 -121.2(3) . .
O1 Gd1 N2 C9 -60.8(3) 3_656 .
O1 Gd1 N2 C9 -18.7(3) . .
N1 Gd1 N2 C9 58.1(3) . .
O12 Gd1 N2 C13 -37.3(3) 2_546 .
O7 Gd1 N2 C13 0.8(3) . .
O3 Gd1 N2 C13 -82.6(3) . .
O6 Gd1 N2 C13 -175.4(3) . .
O13 Gd1 N2 C13 52.2(3) . .
O1 Gd1 N2 C13 112.5(3) 3_656 .
O1 Gd1 N2 C13 154.7(2) . .
N1 Gd1 N2 C13 -128.5(3) . .
Gd1 O1 C1 O2 -28.0(5) 3_656 .
Gd1 O1 C1 O2 -179.9(3) . .
Gd1 O1 C1 C2 150.8(2) 3_656 .
Gd1 O1 C1 C2 -1.1(4) . .
C6 N1 C2 C3 -2.0(5) . .
Gd1 N1 C2 C3 -175.5(3) . .
C6 N1 C2 C1 176.7(3) . .
Gd1 N1 C2 C1 3.1(4) . .
O2 C1 C2 N1 177.6(4) . .
O1 C1 C2 N1 -1.3(5) . .
O2 C1 C2 C3 -3.8(6) . .
O1 C1 C2 C3 177.3(4) . .
N1 C2 C3 C4 2.3(6) . .
C1 C2 C3 C4 -176.2(4) . .
C2 C3 C4 C5 -0.7(6) . .
C3 C4 C5 C6 -1.0(7) . .
C2 N1 C6 C5 0.1(5) . .
Gd1 N1 C6 C5 173.8(3) . .
C2 N1 C6 C7 -179.5(3) . .
Gd1 N1 C6 C7 -5.7(4) . .
C4 C5 C6 N1 1.4(6) . .
C4 C5 C6 C7 -179.1(4) . .
Gd1 O3 C7 O4 -176.0(3) . .
Gd1 O3 C7 C6 5.0(5) . .
Gd2 O4 C7 O3 90.1(5) . .
Gd2 O4 C7 C6 -90.9(5) . .
N1 C6 C7 O3 0.9(5) . .
C5 C6 C7 O3 -178.7(4) . .
N1 C6 C7 O4 -178.2(3) . .
C5 C6 C7 O4 2.3(6) . .
Gd2 O5 C8 O6 125.9(12) 1_655 .
Gd2 O5 C8 C9 -53.9(14) 1_655 .
Gd1 O6 C8 O5 -156.1(3) . .
Gd1 O6 C8 C9 23.7(4) . .
C13 N2 C9 C10 0.5(6) . .
Gd1 N2 C9 C10 173.9(3) . .
C13 N2 C9 C8 -178.5(3) . .
Gd1 N2 C9 C8 -5.1(4) . .
O5 C8 C9 N2 168.2(3) . .
O6 C8 C9 N2 -11.6(5) . .
O5 C8 C9 C10 -10.9(6) . .
O6 C8 C9 C10 169.4(4) . .
N2 C9 C10 C11 -0.1(6) . .
C8 C9 C10 C11 178.8(4) . .
C9 C10 C11 C12 0.0(7) . .
C10 C11 C12 C13 -0.3(7) . .
C9 N2 C13 C12 -0.8(6) . .
Gd1 N2 C13 C12 -174.3(3) . .
C9 N2 C13 C14 175.1(3) . .
Gd1 N2 C13 C14 1.6(4) . .
C11 C12 C13 N2 0.7(6) . .
C11 C12 C13 C14 -174.8(4) . .
Gd1 O7 C14 O8 -176.0(3) . .
Gd1 O7 C14 C13 6.4(5) . .
N2 C13 C14 O8 177.3(4) . .
C12 C13 C14 O8 -6.9(6) . .
N2 C13 C14 O7 -4.9(5) . .
C12 C13 C14 O7 170.9(4) . .
Gd2 O10 C15 O9 178.5(3) 4_566 .
Gd2 O10 C15 C16 -0.9(5) 4_566 .
Gd2 O9 C15 O10 -29.8(13) . .
Gd2 O9 C15 C16 149.6(9) . .
C20 N3 C16 C17 1.0(6) . .
Gd2 N3 C16 C17 -172.0(3) 4_566 .
C20 N3 C16 C15 179.2(3) . .
Gd2 N3 C16 C15 6.2(4) 4_566 .
O10 C15 C16 N3 -3.6(5) . .
O9 C15 C16 N3 176.9(3) . .
O10 C15 C16 C17 174.5(4) . .
O9 C15 C16 C17 -5.0(6) . .
N3 C16 C17 C18 1.0(7) . .
C15 C16 C17 C18 -177.0(4) . .
C16 C17 C18 C19 -1.5(7) . .
C17 C18 C19 C20 0.0(6) . .
C16 N3 C20 C19 -2.5(6) . .
Gd2 N3 C20 C19 170.3(3) 4_566 .
C16 N3 C20 C21 177.1(3) . .
Gd2 N3 C20 C21 -10.1(4) 4_566 .
C18 C19 C20 N3 2.0(6) . .
C18 C19 C20 C21 -177.5(4) . .
Gd2 O11 C21 O12 160.1(3) 4_566 .
Gd2 O11 C21 C20 -17.6(5) 4_566 .
Gd1 O12 C21 O11 -70.8(5) 2_556 .
Gd1 O12 C21 C20 106.9(4) 2_556 .
N3 C20 C21 O11 17.7(5) . .
C19 C20 C21 O11 -162.8(4) . .
N3 C20 C21 O12 -160.3(3) . .
C19 C20 C21 O12 19.3(6) . .
