#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/21/2232101.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_2232101
loop_
_publ_author_name
'Zhang, Yan-Lin'
_publ_section_title
;
 Poly[[diaquabis(2,2'-bipyridine)bis(μ₃-5-hydroxyisophthalato)(μ₂-5-hydroxyisophthalato)digadolinium(III)]
 trihydrate]
;
_journal_coeditor_code           XU5312
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1368
_journal_page_last               m1369
_journal_paper_doi               10.1107/S1600536811035999
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Gd2 (C8 H4 O5)3 (C10 H8 N2)2 (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C44 H38 Gd2 N4 O20'
_chemical_formula_sum            'C44 H38 Gd2 N4 O20'
_chemical_formula_weight         1257.28
_chemical_name_systematic
;
Poly[[diaquabis(2,2'-bipyridine)bis(μ₃-5-hydroxyisophthalato)(μ₂-
5-hydroxyisophthalato)digadolinium(III)] trihydrate]
;
_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                91.0080(10)
_cell_angle_beta                 103.2040(10)
_cell_angle_gamma                106.6480(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4196(13)
_cell_length_b                   12.0357(14)
_cell_length_c                   17.886(2)
_cell_measurement_reflns_used    4955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.35
_cell_volume                     2283.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11916
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8089
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0323
_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)+(0.0268P)²+4.4136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                6783
_reflns_number_total             8089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5312.cif
_cod_data_source_block           I
_cod_original_cell_volume        2283.8(5)
_cod_database_code               2232101
_cod_database_fobs_code          2232101
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
_atom_site_symmetry_multiplicity
C C1 0.4825(5) 0.0836(4) 0.3988(3) 0.0229(8) Uani d U 1 1
C C2 0.4122(5) 0.0772(4) 0.4536(3) 0.0237(9) Uani d U 1 1
H H2 0.3348 0.0203 0.4466 0.028 Uiso calc R 1 1
C C3 0.4574(4) 0.1555(4) 0.5186(3) 0.0230(9) Uani d U 1 1
C C4 0.5716(4) 0.2425(4) 0.5289(3) 0.0222(9) Uani d U 1 1
H H4 0.5995 0.2978 0.5711 0.027 Uiso calc R 1 1
C C5 0.6437(4) 0.2460(4) 0.4755(3) 0.0209(8) Uani d U 1 1
C C6 0.5988(5) 0.1667(4) 0.4108(3) 0.0231(9) Uani d U 1 1
H H6 0.6473 0.1694 0.3752 0.028 Uiso calc R 1 1
C C7 0.4287(5) 0.0026(4) 0.3266(3) 0.0249(10) Uani d U 1 1
C C8 0.7700(4) 0.3348(4) 0.4872(3) 0.0212(9) Uani d U 1 1
C C9 1.0118(5) 0.3921(4) 0.1825(3) 0.0243(8) Uani d U 1 1
C C10 0.9050(5) 0.3313(4) 0.1278(3) 0.0259(9) Uani d U 1 1
H H10 0.8312 0.2947 0.1424 0.031 Uiso calc R 1 1
C C11 0.9081(5) 0.3250(4) 0.0505(3) 0.0259(9) Uani d U 1 1
C C12 1.0187(5) 0.3779(4) 0.0290(3) 0.0253(9) Uani d U 1 1
H H12 1.0210 0.3726 -0.0225 0.030 Uiso calc R 1 1
C C13 1.1264(5) 0.4389(4) 0.0845(3) 0.0258(9) Uani d U 1 1
C C14 1.1241(5) 0.4465(4) 0.1617(3) 0.0265(9) Uani d U 1 1
H H14 1.1959 0.4871 0.1990 0.032 Uiso calc R 1 1
C C15 1.0120(5) 0.4014(4) 0.2666(3) 0.0253(10) Uani d U 1 1
C C16 0.7912(5) 0.2616(5) -0.0098(3) 0.0288(11) Uani d U 1 1
C C17 0.5752(5) -0.3885(4) 0.2507(3) 0.0236(8) Uani d U 1 1
C C18 0.6735(4) -0.3617(4) 0.3163(3) 0.0230(9) Uani d U 1 1
H H18 0.6876 -0.2962 0.3494 0.028 Uiso calc R 1 1
C C19 0.7513(5) -0.4335(4) 0.3326(3) 0.0246(8) Uani d U 1 1
C C20 0.7287(5) -0.5311(5) 0.2836(3) 0.0306(10) Uani d U 1 1
H H20 0.7795 -0.5797 0.2952 0.037 Uiso calc R 1 1
C C21 0.6317(5) -0.5578(5) 0.2177(3) 0.0332(10) Uani d U 1 1
C C22 0.5546(5) -0.4859(5) 0.2015(3) 0.0312(10) Uani d U 1 1
H H22 0.4888 -0.5034 0.1574 0.037 Uiso calc R 1 1
C C23 0.4846(5) -0.3179(4) 0.2360(3) 0.0234(10) Uani d U 1 1
C C24 0.8531(5) -0.4071(4) 0.4055(3) 0.0247(10) Uani d U 1 1
C C25 0.3528(7) 0.0870(6) 0.1175(4) 0.0615(16) Uani d U 1 1
H H25 0.4352 0.0835 0.1307 0.074 Uiso calc R 1 1
C C26 0.3300(8) 0.1788(6) 0.0774(4) 0.0685(15) Uani d U 1 1
H H26 0.3937 0.2330 0.0616 0.082 Uiso calc R 1 1
C C27 0.2111(8) 0.1865(7) 0.0623(5) 0.0706(15) Uani d U 1 1
H H27 0.1921 0.2473 0.0356 0.085 Uiso calc R 1 1
C C28 0.1188(8) 0.1057(7) 0.0858(4) 0.0654(14) Uani d U 1 1
H H28 0.0378 0.1127 0.0769 0.078 Uiso calc R 1 1
C C29 0.1472(7) 0.0119(6) 0.1236(4) 0.0558(13) Uani d U 1 1
C C30 0.0507(7) -0.0824(7) 0.1467(4) 0.0584(13) Uani d U 1 1
C C31 -0.0743(7) -0.0819(8) 0.1332(5) 0.0735(14) Uani d U 1 1
H H31 -0.0981 -0.0185 0.1134 0.088 Uiso calc R 1 1
C C32 -0.1609(8) -0.1762(8) 0.1496(5) 0.0803(15) Uani d U 1 1
H H32 -0.2445 -0.1768 0.1413 0.096 Uiso calc R 1 1
C C33 -0.1269(7) -0.2695(9) 0.1779(5) 0.0771(16) Uani d U 1 1
H H33 -0.1863 -0.3357 0.1869 0.093 Uiso calc R 1 1
C C34 -0.0001(6) -0.2620(8) 0.1928(4) 0.0693(17) Uani d U 1 1
H H34 0.0251 -0.3241 0.2138 0.083 Uiso calc R 1 1
C C35 0.9127(5) 0.0884(5) 0.4210(4) 0.0418(12) Uani d U 1 1
H H35 0.8578 0.1117 0.4445 0.050 Uiso calc R 1 1
C C36 0.8929(6) -0.0290(5) 0.4063(4) 0.0480(12) Uani d U 1 1
H H36 0.8266 -0.0834 0.4197 0.058 Uiso calc R 1 1
C C37 0.9721(6) -0.0639(5) 0.3717(4) 0.0493(12) Uani d U 1 1
H H37 0.9609 -0.1427 0.3612 0.059 Uiso calc R 1 1
C C38 1.0695(6) 0.0190(5) 0.3523(4) 0.0420(11) Uani d U 1 1
H H38 1.1241 -0.0033 0.3280 0.050 Uiso calc R 1 1
C C39 1.0849(5) 0.1352(5) 0.3693(3) 0.0326(10) Uani d U 1 1
C C40 1.1930(5) 0.2272(5) 0.3551(3) 0.0315(10) Uani d U 1 1
C C41 1.2673(5) 0.2066(5) 0.3085(3) 0.0380(10) Uani d U 1 1
H H41 1.2436 0.1354 0.2794 0.046 Uiso calc R 1 1
C C42 1.3754(6) 0.2904(5) 0.3048(4) 0.0432(11) Uani d U 1 1
H H42 1.4249 0.2773 0.2729 0.052 Uiso calc R 1 1
C C43 1.4093(6) 0.3935(5) 0.3490(4) 0.0461(11) Uani d U 1 1
H H43 1.4856 0.4497 0.3512 0.055 Uiso calc R 1 1
C C44 1.3265(6) 0.4121(5) 0.3904(4) 0.0450(13) Uani d U 1 1
H H44 1.3466 0.4842 0.4177 0.054 Uiso calc R 1 1
Gd Gd1 1.04200(2) 0.394578(19) 0.429399(12) 0.01701(7) Uani d . 1 1
Gd Gd2 0.32468(2) -0.17119(2) 0.199574(13) 0.02017(7) Uani d . 1 1
N N1 0.2649(5) 0.0030(4) 0.1387(3) 0.0415(12) Uani d . 1 1
N N2 0.0875(4) -0.1705(5) 0.1784(3) 0.0398(12) Uani d . 1 1
N N3 1.0066(4) 0.1707(4) 0.4034(2) 0.0257(9) Uani d . 1 1
N N4 1.2204(4) 0.3324(4) 0.3931(3) 0.0308(10) Uani d . 1 1
O O1 0.4872(3) 0.0106(3) 0.27407(19) 0.0286(8) Uani d . 1 1
O O2 0.3229(3) -0.0732(3) 0.31882(19) 0.0303(9) Uani d . 1 1
O O3 0.8478(3) 0.3098(3) 0.4555(2) 0.0272(8) Uani d . 1 1
O O4 0.7914(3) 0.4286(3) 0.52814(19) 0.0269(8) Uani d . 1 1
O O5 0.3858(3) 0.1410(4) 0.5713(2) 0.0381(10) Uani d . 1 1
H H5 0.4290 0.1759 0.6128 0.057 Uiso calc R 1 1
O O6 0.9359(3) 0.3244(3) 0.29311(18) 0.0254(8) Uani d . 1 1
O O7 1.0911(3) 0.4849(3) 0.31090(18) 0.0316(9) Uani d . 1 1
O O8 0.7983(3) 0.2599(3) -0.07886(18) 0.0303(8) Uani d . 1 1
O O9 0.6932(4) 0.2138(5) 0.0118(2) 0.0644(15) Uani d . 1 1
O O10 1.2346(3) 0.4877(3) 0.0613(2) 0.0356(9) Uani d . 1 1
H H10A 1.2891 0.5270 0.0979 0.053 Uiso calc R 1 1
O O11 0.3877(3) -0.3498(3) 0.18007(19) 0.0274(8) Uani d . 1 1
O O12 0.5040(3) -0.2276(3) 0.27956(19) 0.0286(8) Uani d . 1 1
O O13 0.8553(4) -0.3317(3) 0.4550(2) 0.0340(9) Uani d . 1 1
O O14 0.9326(3) -0.4648(3) 0.4180(2) 0.0287(8) Uani d . 1 1
O O15 0.6061(5) -0.6548(4) 0.1695(3) 0.0720(17) Uani d . 1 1
H H15 0.6355 -0.7026 0.1928 0.108 Uiso calc R 1 1
O O1W 0.4679(3) -0.1230(3) 0.1195(2) 0.0405(10) Uani d . 1 1
H H1WA 0.5434 -0.1102 0.1158 0.061 Uiso d R 1 1
H H1WB 0.4230 -0.1193 0.0752 0.061 Uiso d R 1 1
O O2W 0.2359(3) -0.3061(3) 0.2883(2) 0.0354(9) Uani d . 1 1
H H2WA 0.2351 -0.2565 0.3225 0.053 Uiso d R 1 1
H H2WB 0.2019 -0.3734 0.3007 0.053 Uiso d R 1 1
O O3W 0.6877(4) 0.0285(4) 0.1066(3) 0.0650(14) Uani d . 1 1
H H3WA 0.7145 0.0524 0.0674 0.097 Uiso d R 1 1
H H3WB 0.6482 0.0736 0.1183 0.097 Uiso d R 1 1
O O4W 0.7005(6) 0.1565(6) 0.2362(3) 0.121(3) Uani d . 1 1
H H4WA 0.7746 0.2012 0.2552 0.181 Uiso d R 1 1
H H4WB 0.6638 0.1415 0.2728 0.181 Uiso d R 1 1
O O5W 0.5593(16) 0.4214(15) 0.0206(8) 0.356(12) Uani d . 1 1
H H5WA 0.5768 0.4043 0.0669 0.533 Uiso d R 1 1
H H5WB 0.6263 0.4357 0.0046 0.533 Uiso d R 1 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
C6 C1 C2 . . 119.5(4)
C6 C1 C7 . . 121.2(4)
C2 C1 C7 . . 119.3(4)
C3 C2 C1 . . 120.0(4)
C3 C2 H2 . . 120.0
C1 C2 H2 . . 120.0
O5 C3 C2 . . 116.7(4)
O5 C3 C4 . . 122.7(4)
C2 C3 C4 . . 120.5(4)
C3 C4 C5 . . 119.3(4)
C3 C4 H4 . . 120.4
C5 C4 H4 . . 120.4
C6 C5 C4 . . 120.0(4)
C6 C5 C8 . . 119.5(4)
C4 C5 C8 . . 120.5(4)
C1 C6 C5 . . 120.5(4)
C1 C6 H6 . . 119.7
C5 C6 H6 . . 119.7
O1 C7 O2 . . 120.5(4)
O1 C7 C1 . . 120.6(4)
O2 C7 C1 . . 118.9(4)
O3 C8 O4 . . 124.7(4)
O3 C8 C5 . . 116.9(4)
O4 C8 C5 . . 118.4(4)
C10 C9 C14 . . 121.0(4)
C10 C9 C15 . . 121.2(4)
C14 C9 C15 . . 117.8(4)
C9 C10 C11 . . 119.7(5)
C9 C10 H10 . . 120.2
C11 C10 H10 . . 120.2
C12 C11 C10 . . 120.1(5)
C12 C11 C16 . . 119.8(4)
C10 C11 C16 . . 120.1(5)
C11 C12 C13 . . 120.1(4)
C11 C12 H12 . . 120.0
C13 C12 H12 . . 120.0
O10 C13 C14 . . 121.2(4)
O10 C13 C12 . . 118.4(4)
C14 C13 C12 . . 120.3(5)
C13 C14 C9 . . 118.9(5)
C13 C14 H14 . . 120.5
C9 C14 H14 . . 120.5
O7 C15 O6 . . 119.9(4)
O7 C15 C9 . . 119.7(4)
O6 C15 C9 . . 120.4(4)
O9 C16 O8 . . 124.2(5)
O9 C16 C11 . . 118.1(4)
O8 C16 C11 . . 117.7(5)
C22 C17 C18 . . 120.0(5)
C22 C17 C23 . . 119.7(4)
C18 C17 C23 . . 120.2(4)
C17 C18 C19 . . 119.8(5)
C17 C18 H18 . . 120.1
C19 C18 H18 . . 120.1
C20 C19 C18 . . 119.7(5)
C20 C19 C24 . . 120.9(5)
C18 C19 C24 . . 119.3(4)
C19 C20 C21 . . 121.0(5)
C19 C20 H20 . . 119.5
C21 C20 H20 . . 119.5
O15 C21 C20 . . 121.9(5)
O15 C21 C22 . . 118.8(5)
C20 C21 C22 . . 119.2(5)
C17 C22 C21 . . 120.5(5)
C17 C22 H22 . . 119.8
C21 C22 H22 . . 119.8
O12 C23 O11 . . 120.0(4)
O12 C23 C17 . . 120.1(4)
O11 C23 C17 . . 119.9(4)
O13 C24 O14 . . 120.9(5)
O13 C24 C19 . . 118.8(4)
O14 C24 C19 . . 120.2(4)
O13 C24 Gd1 . 2_756 53.4(2)
O14 C24 Gd1 . 2_756 71.1(3)
C19 C24 Gd1 . 2_756 156.1(3)
N1 C25 C26 . . 124.6(7)
N1 C25 H25 . . 117.7
C26 C25 H25 . . 117.7
C27 C26 C25 . . 117.2(8)
C27 C26 H26 . . 121.4
C25 C26 H26 . . 121.4
C26 C27 C28 . . 120.5(7)
C26 C27 H27 . . 119.8
C28 C27 H27 . . 119.8
C27 C28 C29 . . 119.4(7)
C27 C28 H28 . . 120.3
C29 C28 H28 . . 120.3
N1 C29 C28 . . 120.7(7)
N1 C29 C30 . . 116.9(6)
C28 C29 C30 . . 122.4(7)
N2 C30 C31 . . 121.4(7)
N2 C30 C29 . . 117.0(6)
C31 C30 C29 . . 121.5(7)
C32 C31 C30 . . 118.6(8)
C32 C31 H31 . . 120.7
C30 C31 H31 . . 120.7
C33 C32 C31 . . 121.0(8)
C33 C32 H32 . . 119.5
C31 C32 H32 . . 119.5
C32 C33 C34 . . 117.3(8)
C32 C33 H33 . . 121.3
C34 C33 H33 . . 121.3
N2 C34 C33 . . 123.3(8)
N2 C34 H34 . . 118.3
C33 C34 H34 . . 118.3
N3 C35 C36 . . 123.5(6)
N3 C35 H35 . . 118.2
C36 C35 H35 . . 118.2
C37 C36 C35 . . 118.7(6)
C37 C36 H36 . . 120.7
C35 C36 H36 . . 120.7
C36 C37 C38 . . 119.3(6)
C36 C37 H37 . . 120.4
C38 C37 H37 . . 120.4
C39 C38 C37 . . 119.2(6)
C39 C38 H38 . . 120.4
C37 C38 H38 . . 120.4
N3 C39 C38 . . 122.0(5)
N3 C39 C40 . . 116.4(4)
C38 C39 C40 . . 121.4(5)
N4 C40 C41 . . 120.7(5)
N4 C40 C39 . . 116.5(4)
C41 C40 C39 . . 122.7(5)
C42 C41 C40 . . 120.4(6)
C42 C41 H41 . . 119.8
C40 C41 H41 . . 119.8
C43 C42 C41 . . 118.7(6)
C43 C42 H42 . . 120.6
C41 C42 H42 . . 120.6
C42 C43 C44 . . 118.1(6)
C42 C43 H43 . . 120.9
C44 C43 H43 . . 120.9
N4 C44 C43 . . 123.4(6)
N4 C44 H44 . . 118.3
C43 C44 H44 . . 118.3
O3 Gd1 O14 . 1_565 72.23(12)
O3 Gd1 O13 . 2_756 90.37(13)
O14 Gd1 O13 1_565 2_756 127.51(12)
O3 Gd1 O4 . 2_766 135.63(11)
O14 Gd1 O4 1_565 2_766 77.70(12)
O13 Gd1 O4 2_756 2_766 82.72(12)
O3 Gd1 O6 . . 86.22(11)
O14 Gd1 O6 1_565 . 88.21(12)
O13 Gd1 O6 2_756 . 140.96(12)
O4 Gd1 O6 2_766 . 125.00(11)
O3 Gd1 O7 . . 129.25(12)
O14 Gd1 O7 1_565 . 78.52(12)
O13 Gd1 O7 2_756 . 139.80(13)
O4 Gd1 O7 2_766 . 73.20(11)
O6 Gd1 O7 . . 51.86(11)
O3 Gd1 N4 . . 138.95(13)
O14 Gd1 N4 1_565 . 145.72(13)
O13 Gd1 N4 2_756 . 75.45(14)
O4 Gd1 N4 2_766 . 81.37(12)
O6 Gd1 N4 . . 81.91(13)
O7 Gd1 N4 . . 69.55(14)
O3 Gd1 N3 . . 76.48(12)
O14 Gd1 N3 1_565 . 141.91(12)
O13 Gd1 N3 2_756 . 73.01(12)
O4 Gd1 N3 2_766 . 140.31(12)
O6 Gd1 N3 . . 68.37(12)
O7 Gd1 N3 . . 106.25(12)
N4 Gd1 N3 . . 62.59(13)
O3 Gd1 O14 . 2_756 73.86(11)
O14 Gd1 O14 1_565 2_756 77.73(12)
O13 Gd1 O14 2_756 2_756 49.79(11)
O4 Gd1 O14 2_766 2_756 68.35(11)
O6 Gd1 O14 . 2_756 158.30(11)
O7 Gd1 O14 . 2_756 138.12(11)
N4 Gd1 O14 . 2_756 118.82(12)
N3 Gd1 O14 . 2_756 113.74(11)
O3 Gd1 C24 . 2_756 86.30(13)
O14 Gd1 C24 1_565 2_756 103.13(13)
O13 Gd1 C24 2_756 2_756 24.86(13)
O4 Gd1 C24 2_766 2_756 69.51(13)
O6 Gd1 C24 . 2_756 163.79(12)
O7 Gd1 C24 . 2_756 141.23(12)
N4 Gd1 C24 . 2_756 94.44(14)
N3 Gd1 C24 . 2_756 95.88(13)
O14 Gd1 C24 2_756 2_756 25.87(12)
O3 Gd1 Gd1 . 2_766 68.14(8)
O14 Gd1 Gd1 1_565 2_766 42.54(8)
O13 Gd1 Gd1 2_756 2_766 84.98(9)
O4 Gd1 Gd1 2_766 2_766 67.61(8)
O6 Gd1 Gd1 . 2_766 128.64(8)
O7 Gd1 Gd1 . 2_766 113.44(9)
N4 Gd1 Gd1 . 2_766 145.18(10)
N3 Gd1 Gd1 . 2_766 137.97(9)
O14 Gd1 Gd1 2_756 2_766 35.19(7)
C24 Gd1 Gd1 2_756 2_766 60.76(10)
O8 Gd2 O1W 2_655 . 76.94(12)
O8 Gd2 O2 2_655 . 144.46(12)
O1W Gd2 O2 . . 130.67(12)
O8 Gd2 O2W 2_655 . 102.62(12)
O1W Gd2 O2W . . 147.55(14)
O2 Gd2 O2W . . 66.80(12)
O8 Gd2 O12 2_655 . 126.04(12)
O1W Gd2 O12 . . 80.37(13)
O2 Gd2 O12 . . 85.07(12)
O2W Gd2 O12 . . 73.88(12)
O8 Gd2 O11 2_655 . 74.61(12)
O1W Gd2 O11 . . 74.00(13)
O2 Gd2 O11 . . 129.02(12)
O2W Gd2 O11 . . 74.68(12)
O12 Gd2 O11 . . 52.15(10)
O8 Gd2 O1 2_655 . 146.11(12)
O1W Gd2 O1 . . 78.37(12)
O2 Gd2 O1 . . 52.34(11)
O2W Gd2 O1 . . 110.66(11)
O12 Gd2 O1 . . 71.28(11)
O11 Gd2 O1 . . 119.78(11)
O8 Gd2 N1 2_655 . 79.62(14)
O1W Gd2 N1 . . 80.19(16)
O2 Gd2 N1 . . 83.76(14)
O2W Gd2 N1 . . 132.08(15)
O12 Gd2 N1 . . 142.51(14)
O11 Gd2 N1 . . 146.85(14)
O1 Gd2 N1 . . 73.58(13)
O8 Gd2 N2 2_655 . 67.94(13)
O1W Gd2 N2 . . 131.70(14)
O2 Gd2 N2 . . 76.52(13)
O2W Gd2 N2 . . 74.37(14)
O12 Gd2 N2 . . 147.56(14)
O11 Gd2 N2 . . 123.70(14)
O1 Gd2 N2 . . 114.77(14)
N1 Gd2 N2 . . 62.11(16)
C25 N1 C29 . . 117.5(6)
C25 N1 Gd2 . . 119.1(4)
C29 N1 Gd2 . . 123.4(4)
C34 N2 C30 . . 118.2(6)
C34 N2 Gd2 . . 120.9(5)
C30 N2 Gd2 . . 120.6(4)
C35 N3 C39 . . 117.3(5)
C35 N3 Gd1 . . 123.5(3)
C39 N3 Gd1 . . 119.2(3)
C44 N4 C40 . . 118.2(5)
C44 N4 Gd1 . . 119.9(4)
C40 N4 Gd1 . . 118.9(3)
C7 O1 Gd2 . . 90.8(3)
C7 O2 Gd2 . . 96.0(3)
C8 O3 Gd1 . . 140.6(3)
C8 O4 Gd1 . 2_766 138.4(3)
C3 O5 H5 . . 109.5
C15 O6 Gd1 . . 94.4(3)
C15 O7 Gd1 . . 93.0(3)
C16 O8 Gd2 . 2_655 138.9(3)
C13 O10 H10A . . 109.5
C23 O11 Gd2 . . 93.4(3)
C23 O12 Gd2 . . 94.0(3)
C24 O13 Gd1 . 2_756 101.7(3)
C24 O14 Gd1 . 1_545 167.9(3)
C24 O14 Gd1 . 2_756 83.1(3)
Gd1 O14 Gd1 1_545 2_756 102.27(12)
C21 O15 H15 . . 109.5
Gd2 O1W H1WA . . 147.1
Gd2 O1W H1WB . . 105.1
H1WA O1W H1WB . . 107.7
Gd2 O2W H2WA . . 98.9
Gd2 O2W H2WB . . 153.1
H2WA O2W H2WB . . 107.7
H3WA O3W H3WB . . 107.7
H4WA O4W H4WB . . 107.7
H5WA O5W H5WB . . 107.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.383(7) ?
C1 C2 . 1.393(7) ?
C1 C7 . 1.498(7) ?
C2 C3 . 1.382(6) ?
C2 H2 . 0.9300 ?
C3 O5 . 1.366(6) ?
C3 C4 . 1.391(7) ?
C4 C5 . 1.391(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.387(6) ?
C5 C8 . 1.495(7) ?
C6 H6 . 0.9300 ?
C7 O1 . 1.261(6) ?
C7 O2 . 1.264(6) ?
C8 O3 . 1.257(6) ?
C8 O4 . 1.266(6) ?
C9 C10 . 1.378(7) ?
C9 C14 . 1.398(7) ?
C9 C15 . 1.506(6) ?
C10 C11 . 1.392(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.386(7) ?
C11 C16 . 1.503(7) ?
C12 C13 . 1.391(7) ?
C12 H12 . 0.9300 ?
C13 O10 . 1.367(6) ?
C13 C14 . 1.390(7) ?
C14 H14 . 0.9300 ?
C15 O7 . 1.256(6) ?
C15 O6 . 1.257(6) ?
C16 O9 . 1.252(6) ?
C16 O8 . 1.256(6) ?
C17 C22 . 1.383(7) ?
C17 C18 . 1.385(6) ?
C17 C23 . 1.500(7) ?
C18 C19 . 1.397(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.378(7) ?
C19 C24 . 1.495(7) ?
C20 C21 . 1.381(7) ?
C20 H20 . 0.9300 ?
C21 O15 . 1.358(6) ?
C21 C22 . 1.392(7) ?
C22 H22 . 0.9300 ?
C23 O12 . 1.261(6) ?
C23 O11 . 1.269(6) ?
C24 O13 . 1.247(6) ?
C24 O14 . 1.277(6) ?
C24 Gd1 2_756 2.906(5) ?
C25 N1 . 1.333(8) ?
C25 C26 . 1.382(9) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.353(11) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.365(10) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.405(9) ?
C28 H28 . 0.9300 ?
C29 N1 . 1.345(8) ?
C29 C30 . 1.477(10) ?
C30 N2 . 1.339(8) ?
C30 C31 . 1.394(9) ?
C31 C32 . 1.362(11) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.359(11) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.387(10) ?
C33 H33 . 0.9300 ?
C34 N2 . 1.332(9) ?
C34 H34 . 0.9300 ?
C35 N3 . 1.337(7) ?
C35 C36 . 1.376(8) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.356(9) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.381(8) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.378(7) ?
C38 H38 . 0.9300 ?
C39 N3 . 1.346(6) ?
C39 C40 . 1.478(7) ?
C40 N4 . 1.344(7) ?
C40 C41 . 1.383(7) ?
C41 C42 . 1.368(8) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.365(8) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.389(8) ?
C43 H43 . 0.9300 ?
C44 N4 . 1.324(7) ?
C44 H44 . 0.9300 ?
Gd1 O3 . 2.317(3) y
Gd1 O4 2_766 2.385(3) y
Gd1 O6 . 2.473(3) y
Gd1 O7 . 2.503(3) y
Gd1 O13 2_756 2.383(3) y
Gd1 O14 2_756 2.769(4) y
Gd1 O14 1_565 2.360(3) y
Gd1 N3 . 2.624(4) y
Gd1 N4 . 2.568(4) y
Gd1 Gd1 2_766 4.0018(5) .
Gd2 O1 . 2.539(3) y
Gd2 O2 . 2.426(3) y
Gd2 O8 2_655 2.334(3) y
Gd2 O11 . 2.496(3) y
Gd2 O12 . 2.488(3) y
Gd2 O1W . 2.369(4) y
Gd2 O2W . 2.463(4) y
Gd2 N1 . 2.570(5) y
Gd2 N2 . 2.651(5) y
O5 H5 . 0.8200 ?
O8 Gd2 2_655 2.334(3) ?
O10 H10A . 0.8200 ?
O13 Gd1 2_756 2.383(3) ?
O14 Gd1 1_545 2.360(3) ?
O14 Gd1 2_756 2.769(4) ?
O15 H15 . 0.8200 ?
O1W H1WA . 0.8500 ?
O1W H1WB . 0.8501 ?
O2W H2WA . 0.8500 ?
O2W H2WB . 0.8500 ?
O3W H3WA . 0.8499 ?
O3W H3WB . 0.8501 ?
O4W H4WA . 0.8500 ?
O4W H4WB . 0.8500 ?
O5W H5WA . 0.8499 ?
O5W H5WB . 0.8501 ?
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
O5 H5 O12 2_656 0.82 1.92 2.720(5) 164.3
O10 H10A O11 1_665 0.82 1.96 2.755(5) 163.4
O15 H15 O4W 1_545 0.82 2.13 2.942(10) 170.8
O1W H1WA O3W . 0.85 2.02 2.709(6) 137.4
O1W H1WB O9 2_655 0.85 1.90 2.622(5) 142.3
O2W H2WA O2 . 0.85 2.15 2.691(5) 120.8
O2W H2WB O7 1_445 0.85 1.85 2.680(5) 165.2
O3W H3WA O9 . 0.85 2.25 2.821(7) 124.9
O3W H3WB O4W . 0.85 2.19 2.713(7) 119.4
O4W H4WA O6 . 0.85 1.97 2.813(6) 171.2
O4W H4WB O1 . 0.85 2.18 2.797(6) 129.2
O5W H5WA O15 1_565 0.85 1.97 2.817(12) 173.1
O5W H5WB O10 2_765 0.85 2.19 3.006(13) 159.5
