#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/20/2232090.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_2232090
loop_
_publ_author_name
'Shen, Jin-Bei'
'Liu, Jia-Lu'
'Zhao, Guo-Liang'
_publ_section_title
;
 Tetrakis(μ₂-2-phenoxypropionato)-κ³O,O':O';κ³O:O,O';κ⁴O:O'-bis[(1,10-phenanthroline-κ²N,N')(2-phenoxypropionato-κ²O,O')gadolinium(III)]
;
_journal_coeditor_code           WM2524
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1357
_journal_paper_doi               10.1107/S1600536811036130
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Gd2 (C9 H9 O3)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C78 H70 Gd2 N4 O18'
_chemical_formula_sum            'C78 H70 Gd2 N4 O18'
_chemical_formula_weight         1665.88
_chemical_name_systematic
;
Tetrakis(μ₂-2-phenoxypropionato)-κ³O,O':O';\
κ³O:O,O';κ⁴O:O'-bis[(1,10-\
phenanthroline-κ²N,N')(2-phenoxypropionato-\
κ²O,O')gadolinium(III)]
;
_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                 120.5540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4876(2)
_cell_length_b                   25.8305(4)
_cell_length_c                   13.8715(2)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.58
_cell_volume                     3544.58(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47235
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0115P)²+2.8127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                5788
_reflns_number_total             6250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2524.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232090
_cod_database_fobs_code          2232090
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_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
Gd Gd1 -0.046556(10) 0.002766(4) 0.340014(8) 0.02550(4) Uani d . 1 1
O O1 0.03272(16) 0.08532(6) 0.30126(14) 0.0388(4) Uani d . 1 1
O O2 0.12120(18) 0.01332(6) 0.28277(15) 0.0436(4) Uani d . 1 1
O O3 0.0952(2) 0.13429(7) 0.15485(15) 0.0528(5) Uani d . 1 1
O O4 0.08324(17) -0.07056(6) 0.43696(13) 0.0384(4) Uani d . 1 1
O O6 0.32842(18) -0.15230(7) 0.65428(16) 0.0521(5) Uani d . 1 1
O O7 -0.11813(15) -0.03158(6) 0.48067(12) 0.0337(3) Uani d . 1 1
O O8 -0.25649(15) -0.04212(6) 0.30075(12) 0.0346(4) Uani d . 1 1
O O9 -0.40902(16) -0.11065(6) 0.34329(14) 0.0432(4) Uani d . 1 1
N N1 -0.12084(19) -0.06791(7) 0.18422(15) 0.0326(4) Uani d . 1 1
N N2 -0.21912(19) 0.03043(7) 0.14094(15) 0.0323(4) Uani d . 1 1
C C1 0.1032(2) 0.06142(9) 0.27068(19) 0.0352(5) Uani d . 1 1
C C2 0.1743(3) 0.09170(10) 0.2203(2) 0.0455(6) Uani d . 1 1
H H2A 0.1931 0.0685 0.1739 0.055 Uiso calc R 1 1
C C3 0.3056(3) 0.11432(14) 0.3127(3) 0.0679(9) Uani d . 1 1
H H3A 0.3490 0.1334 0.2803 0.102 Uiso calc R 1 1
H H3B 0.3639 0.0868 0.3583 0.102 Uiso calc R 1 1
H H3C 0.2871 0.1371 0.3580 0.102 Uiso calc R 1 1
C C4 -0.0128(3) 0.12487(10) 0.0496(2) 0.0440(6) Uani d . 1 1
C C5 -0.0846(3) 0.16847(12) -0.0071(3) 0.0577(7) Uani d . 1 1
H H5A -0.0609 0.2007 0.0277 0.069 Uiso calc R 1 1
C C6 -0.1906(3) 0.16423(14) -0.1145(3) 0.0700(9) Uani d . 1 1
H H6A -0.2386 0.1937 -0.1525 0.084 Uiso calc R 1 1
C C7 -0.2270(3) 0.11702(16) -0.1669(3) 0.0694(9) Uani d . 1 1
H H7A -0.2990 0.1144 -0.2400 0.083 Uiso calc R 1 1
C C8 -0.1560(3) 0.07369(14) -0.1103(3) 0.0655(9) Uani d . 1 1
H H8A -0.1798 0.0417 -0.1458 0.079 Uiso calc R 1 1
C C9 -0.0490(3) 0.07709(11) -0.0010(2) 0.0521(7) Uani d . 1 1
H H9A -0.0025 0.0475 0.0376 0.063 Uiso calc R 1 1
C C10 0.1572(2) -0.08655(8) 0.53581(18) 0.0307(5) Uani d . 1 1
C C11 0.2403(2) -0.13458(9) 0.5442(2) 0.0394(6) Uani d . 1 1
H H11A 0.1772 -0.1626 0.5023 0.047 Uiso calc R 1 1
C C12 0.3250(3) -0.12420(12) 0.4913(3) 0.0610(8) Uani d . 1 1
H H12A 0.3728 -0.1551 0.4938 0.092 Uiso calc R 1 1
H H12B 0.3887 -0.0971 0.5317 0.092 Uiso calc R 1 1
H H12C 0.2674 -0.1138 0.4149 0.092 Uiso calc R 1 1
C C13 0.2779(3) -0.18232(9) 0.7067(2) 0.0487(7) Uani d . 1 1
C C14 0.3765(4) -0.20978(11) 0.7975(3) 0.0701(9) Uani d . 1 1
H H14A 0.4662 -0.2085 0.8154 0.084 Uiso calc R 1 1
C C15 0.3401(6) -0.23875(15) 0.8606(3) 0.0996(15) Uani d . 1 1
H H15A 0.4056 -0.2574 0.9215 0.120 Uiso calc R 1 1
C C16 0.2094(7) -0.24059(16) 0.8351(4) 0.1070(17) Uani d . 1 1
H H16A 0.1859 -0.2602 0.8789 0.128 Uiso calc R 1 1
C C17 0.1127(5) -0.21372(13) 0.7455(4) 0.0870(12) Uani d . 1 1
H H17A 0.0232 -0.2152 0.7282 0.104 Uiso calc R 1 1
C C18 0.1463(3) -0.18461(10) 0.6806(3) 0.0580(8) Uani d . 1 1
H H18A 0.0799 -0.1665 0.6192 0.070 Uiso calc R 1 1
C C19 -0.2279(2) -0.04794(8) 0.39940(17) 0.0269(4) Uani d . 1 1
C C20 -0.3273(2) -0.07336(9) 0.42604(19) 0.0359(5) Uani d . 1 1
H H20A -0.2777 -0.0902 0.4994 0.043 Uiso calc R 1 1
C C21 -0.4223(3) -0.03319(11) 0.4272(2) 0.0516(7) Uani d . 1 1
H H21A -0.4863 -0.0497 0.4423 0.077 Uiso calc R 1 1
H H21B -0.4696 -0.0163 0.3557 0.077 Uiso calc R 1 1
H H21C -0.3715 -0.0080 0.4844 0.077 Uiso calc R 1 1
C C22 -0.3458(3) -0.15389(9) 0.3341(2) 0.0463(6) Uani d . 1 1
C C23 -0.4223(3) -0.18490(11) 0.2430(3) 0.0632(8) Uani d . 1 1
H H23A -0.5110 -0.1758 0.1913 0.076 Uiso calc R 1 1
C C24 -0.3678(4) -0.22961(13) 0.2280(3) 0.0848(11) Uani d . 1 1
H H24A -0.4201 -0.2503 0.1658 0.102 Uiso calc R 1 1
C C25 -0.2378(4) -0.24390(13) 0.3034(4) 0.0945(13) Uani d . 1 1
H H25A -0.2016 -0.2742 0.2933 0.113 Uiso calc R 1 1
C C26 -0.1626(4) -0.21295(14) 0.3934(4) 0.1075(16) Uani d . 1 1
H H26A -0.0742 -0.2224 0.4452 0.129 Uiso calc R 1 1
C C27 -0.2152(3) -0.16744(12) 0.4096(3) 0.0825(12) Uani d . 1 1
H H27A -0.1621 -0.1464 0.4710 0.099 Uiso calc R 1 1
C C28 -0.2628(2) 0.07881(9) 0.1182(2) 0.0390(5) Uani d . 1 1
H H28A -0.2200 0.1036 0.1741 0.047 Uiso calc R 1 1
C C29 -0.3701(3) 0.09441(10) 0.0145(2) 0.0436(6) Uani d . 1 1
H H29A -0.3968 0.1289 0.0018 0.052 Uiso calc R 1 1
C C30 -0.4353(3) 0.05859(10) -0.0678(2) 0.0434(6) Uani d . 1 1
H H30A -0.5084 0.0682 -0.1368 0.052 Uiso calc R 1 1
C C31 -0.4547(3) -0.03305(11) -0.1292(2) 0.0452(6) Uani d . 1 1
H H31A -0.5297 -0.0252 -0.1985 0.054 Uiso calc R 1 1
C C32 -0.4083(3) -0.08174(11) -0.1075(2) 0.0472(6) Uani d . 1 1
H H32A -0.4519 -0.1071 -0.1619 0.057 Uiso calc R 1 1
C C33 -0.2382(3) -0.14554(10) 0.0230(2) 0.0505(7) Uani d . 1 1
H H33A -0.2772 -0.1718 -0.0300 0.061 Uiso calc R 1 1
C C34 -0.1286(3) -0.15558(10) 0.1248(2) 0.0530(7) Uani d . 1 1
H H34A -0.0909 -0.1886 0.1420 0.064 Uiso calc R 1 1
C C35 -0.0732(3) -0.11570(9) 0.2033(2) 0.0438(6) Uani d . 1 1
H H35A 0.0016 -0.1232 0.2729 0.053 Uiso calc R 1 1
C C36 -0.3912(2) 0.00715(9) -0.04773(19) 0.0367(5) Uani d . 1 1
C C37 -0.2806(2) -0.00555(8) 0.05864(18) 0.0310(5) Uani d . 1 1
C C38 -0.2924(2) -0.09551(9) -0.0020(2) 0.0385(5) Uani d . 1 1
C C39 -0.2296(2) -0.05740(9) 0.08161(18) 0.0314(5) Uani d . 1 1
O O5 0.16714(16) -0.06792(6) 0.62245(12) 0.0340(3) Uani d . 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'
Gd Gd -0.1653 3.9035 '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'
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 O4 3_556 . 73.51(5)
O7 Gd1 O5 3_556 3_556 77.96(5)
O4 Gd1 O5 . 3_556 134.90(5)
O7 Gd1 O2 3_556 . 88.00(6)
O4 Gd1 O2 . . 84.30(6)
O5 Gd1 O2 3_556 . 129.04(5)
O7 Gd1 O8 3_556 . 123.43(5)
O4 Gd1 O8 . . 90.69(6)
O5 Gd1 O8 3_556 . 76.75(5)
O2 Gd1 O8 . . 145.29(5)
O7 Gd1 O1 3_556 . 76.76(5)
O4 Gd1 O1 . . 128.11(6)
O5 Gd1 O1 3_556 . 76.13(5)
O2 Gd1 O1 . . 52.93(5)
O8 Gd1 O1 . . 141.14(5)
O7 Gd1 N2 3_556 . 145.19(6)
O4 Gd1 N2 . . 139.42(6)
O5 Gd1 N2 3_556 . 79.73(5)
O2 Gd1 N2 . . 85.65(6)
O8 Gd1 N2 . . 76.04(5)
O1 Gd1 N2 . . 72.15(6)
O7 Gd1 N1 3_556 . 147.42(6)
O4 Gd1 N1 . . 75.96(5)
O5 Gd1 N1 3_556 . 133.34(5)
O2 Gd1 N1 . . 77.85(6)
O8 Gd1 N1 . . 67.63(5)
O1 Gd1 N1 . . 114.94(6)
N2 Gd1 N1 . . 63.50(6)
O7 Gd1 O7 3_556 . 73.06(6)
O4 Gd1 O7 . . 69.62(5)
O5 Gd1 O7 3_556 . 69.05(5)
O2 Gd1 O7 . . 151.06(5)
O8 Gd1 O7 . . 50.74(5)
O1 Gd1 O7 . . 137.62(5)
N2 Gd1 O7 . . 122.31(5)
N1 Gd1 O7 . . 106.49(5)
O7 Gd1 C1 3_556 . 83.56(6)
O4 Gd1 C1 . . 107.99(6)
O5 Gd1 C1 3_556 . 102.59(6)
O2 Gd1 C1 . . 26.59(6)
O8 Gd1 C1 . . 151.29(6)
O1 Gd1 C1 . . 26.50(6)
N2 Gd1 C1 . . 75.63(6)
N1 Gd1 C1 . . 95.34(6)
O7 Gd1 C1 . . 156.27(6)
O7 Gd1 C19 3_556 . 98.61(6)
O4 Gd1 C19 . . 79.26(6)
O5 Gd1 C19 3_556 . 71.28(5)
O2 Gd1 C19 . . 159.67(6)
O8 Gd1 C19 . . 25.04(5)
O1 Gd1 C19 . . 147.31(5)
N2 Gd1 C19 . . 99.11(6)
N1 Gd1 C19 . . 86.56(6)
O7 Gd1 C19 . . 25.70(5)
C1 Gd1 C19 . . 172.75(6)
O7 Gd1 Gd1 3_556 3_556 38.87(4)
O4 Gd1 Gd1 . 3_556 66.72(4)
O5 Gd1 Gd1 3_556 3_556 69.07(3)
O2 Gd1 Gd1 . 3_556 123.61(4)
O8 Gd1 Gd1 . 3_556 84.75(3)
O1 Gd1 Gd1 . 3_556 110.48(4)
N2 Gd1 Gd1 . 3_556 146.41(4)
N1 Gd1 Gd1 . 3_556 132.94(4)
O7 Gd1 Gd1 . 3_556 34.20(3)
C1 Gd1 Gd1 . 3_556 122.32(5)
C19 Gd1 Gd1 . 3_556 59.79(4)
C1 O1 Gd1 . . 91.23(13)
C1 O2 Gd1 . . 92.88(14)
C4 O3 C2 . . 118.7(2)
C10 O4 Gd1 . . 139.77(14)
C13 O6 C11 . . 119.4(2)
C19 O7 Gd1 . 3_556 162.02(14)
C19 O7 Gd1 . . 89.85(12)
Gd1 O7 Gd1 3_556 . 106.94(5)
C19 O8 Gd1 . . 97.57(12)
C22 O9 C20 . . 117.49(18)
C35 N1 C39 . . 117.5(2)
C35 N1 Gd1 . . 123.93(16)
C39 N1 Gd1 . . 117.70(14)
C28 N2 C37 . . 118.3(2)
C28 N2 Gd1 . . 120.95(15)
C37 N2 Gd1 . . 120.28(14)
O1 C1 O2 . . 122.2(2)
O1 C1 C2 . . 119.3(2)
O2 C1 C2 . . 118.4(2)
O1 C1 Gd1 . . 62.28(12)
O2 C1 Gd1 . . 60.53(12)
C2 C1 Gd1 . . 174.03(16)
O3 C2 C3 . . 106.3(2)
O3 C2 C1 . . 111.7(2)
C3 C2 C1 . . 110.1(2)
O3 C2 H2A . . 109.6
C3 C2 H2A . . 109.6
C1 C2 H2A . . 109.6
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
O3 C4 C9 . . 125.2(2)
O3 C4 C5 . . 114.6(2)
C9 C4 C5 . . 120.2(3)
C6 C5 C4 . . 119.9(3)
C6 C5 H5A . . 120.1
C4 C5 H5A . . 120.1
C5 C6 C7 . . 120.7(3)
C5 C6 H6A . . 119.6
C7 C6 H6A . . 119.6
C6 C7 C8 . . 119.4(3)
C6 C7 H7A . . 120.3
C8 C7 H7A . . 120.3
C7 C8 C9 . . 120.8(3)
C7 C8 H8A . . 119.6
C9 C8 H8A . . 119.6
C4 C9 C8 . . 119.0(3)
C4 C9 H9A . . 120.5
C8 C9 H9A . . 120.5
O5 C10 O4 . . 127.2(2)
O5 C10 C11 . . 119.46(19)
O4 C10 C11 . . 113.38(19)
O6 C11 C12 . . 107.3(2)
O6 C11 C10 . . 114.85(19)
C12 C11 C10 . . 110.5(2)
O6 C11 H11A . . 108.0
C12 C11 H11A . . 108.0
C10 C11 H11A . . 108.0
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C18 C13 O6 . . 126.3(2)
C18 C13 C14 . . 120.1(3)
O6 C13 C14 . . 113.5(3)
C15 C14 C13 . . 119.1(4)
C15 C14 H14A . . 120.4
C13 C14 H14A . . 120.4
C16 C15 C14 . . 120.6(4)
C16 C15 H15A . . 119.7
C14 C15 H15A . . 119.7
C15 C16 C17 . . 120.0(4)
C15 C16 H16A . . 120.0
C17 C16 H16A . . 120.0
C16 C17 C18 . . 120.5(4)
C16 C17 H17A . . 119.8
C18 C17 H17A . . 119.8
C13 C18 C17 . . 119.6(3)
C13 C18 H18A . . 120.2
C17 C18 H18A . . 120.2
O8 C19 O7 . . 121.83(19)
O8 C19 C20 . . 120.67(19)
O7 C19 C20 . . 117.46(19)
O8 C19 Gd1 . . 57.39(11)
O7 C19 Gd1 . . 64.45(11)
C20 C19 Gd1 . . 177.62(15)
O9 C20 C21 . . 106.8(2)
O9 C20 C19 . . 111.46(18)
C21 C20 C19 . . 110.04(19)
O9 C20 H20A . . 109.5
C21 C20 H20A . . 109.5
C19 C20 H20A . . 109.5
C20 C21 H21A . . 109.5
C20 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C20 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
C27 C22 C23 . . 119.7(3)
C27 C22 O9 . . 124.2(3)
C23 C22 O9 . . 116.1(2)
C22 C23 C24 . . 120.0(3)
C22 C23 H23A . . 120.0
C24 C23 H23A . . 120.0
C25 C24 C23 . . 120.9(3)
C25 C24 H24A . . 119.6
C23 C24 H24A . . 119.6
C26 C25 C24 . . 118.7(3)
C26 C25 H25A . . 120.6
C24 C25 H25A . . 120.6
C25 C26 C27 . . 121.4(4)
C25 C26 H26A . . 119.3
C27 C26 H26A . . 119.3
C22 C27 C26 . . 119.3(3)
C22 C27 H27A . . 120.3
C26 C27 H27A . . 120.3
N2 C28 C29 . . 123.2(2)
N2 C28 H28A . . 118.4
C29 C28 H28A . . 118.4
C30 C29 C28 . . 119.3(2)
C30 C29 H29A . . 120.3
C28 C29 H29A . . 120.3
C29 C30 C36 . . 119.3(2)
C29 C30 H30A . . 120.3
C36 C30 H30A . . 120.3
C32 C31 C36 . . 121.3(2)
C32 C31 H31A . . 119.4
C36 C31 H31A . . 119.4
C31 C32 C38 . . 121.2(2)
C31 C32 H32A . . 119.4
C38 C32 H32A . . 119.4
C34 C33 C38 . . 119.7(2)
C34 C33 H33A . . 120.2
C38 C33 H33A . . 120.2
C33 C34 C35 . . 119.0(2)
C33 C34 H34A . . 120.5
C35 C34 H34A . . 120.5
N1 C35 C34 . . 123.7(2)
N1 C35 H35A . . 118.1
C34 C35 H35A . . 118.1
C30 C36 C37 . . 118.1(2)
C30 C36 C31 . . 123.0(2)
C37 C36 C31 . . 118.9(2)
N2 C37 C36 . . 121.8(2)
N2 C37 C39 . . 118.29(19)
C36 C37 C39 . . 119.9(2)
C33 C38 C39 . . 117.7(2)
C33 C38 C32 . . 123.1(2)
C39 C38 C32 . . 119.2(2)
N1 C39 C38 . . 122.4(2)
N1 C39 C37 . . 118.26(19)
C38 C39 C37 . . 119.4(2)
C10 O5 Gd1 . 3_556 134.51(14)
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
Gd1 O7 3_556 2.3528(14) y
Gd1 O4 . 2.3624(15) y
Gd1 O5 3_556 2.3991(15) y
Gd1 O2 . 2.4443(16) y
Gd1 O8 . 2.4742(15) y
Gd1 O1 . 2.4826(15) y
Gd1 N2 . 2.5496(18) y
Gd1 N1 . 2.6184(18) y
Gd1 O7 . 2.6270(15) y
Gd1 Gd1 3_556 4.0047(2) ?
O1 C1 . 1.251(3) ?
O2 C1 . 1.257(3) ?
O3 C4 . 1.375(3) ?
O3 C2 . 1.422(3) ?
O4 C10 . 1.260(3) ?
O6 C13 . 1.377(3) ?
O6 C11 . 1.412(3) ?
O7 C19 . 1.263(2) ?
O7 Gd1 3_556 2.3528(14) ?
O8 C19 . 1.243(2) ?
O9 C22 . 1.373(3) ?
O9 C20 . 1.425(3) ?
N1 C35 . 1.322(3) ?
N1 C39 . 1.361(3) ?
N2 C28 . 1.324(3) ?
N2 C37 . 1.359(3) ?
C1 C2 . 1.532(3) ?
C2 C3 . 1.514(4) ?
C2 H2A . 0.9800 ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 C9 . 1.375(4) ?
C4 C5 . 1.381(4) ?
C5 C6 . 1.368(4) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.371(5) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.372(5) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.387(4) ?
C8 H8A . 0.9300 ?
C9 H9A . 0.9300 ?
C10 O5 . 1.245(3) ?
C10 C11 . 1.534(3) ?
C11 C12 . 1.510(4) ?
C11 H11A . 0.9800 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 C18 . 1.365(4) ?
C13 C14 . 1.387(4) ?
C14 C15 . 1.368(6) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.357(6) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.363(6) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.370(4) ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
C19 C20 . 1.517(3) ?
C20 C21 . 1.513(3) ?
C20 H20A . 0.9800 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C27 . 1.368(4) ?
C22 C23 . 1.372(4) ?
C23 C24 . 1.379(5) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.368(5) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.358(5) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.391(5) ?
C26 H26A . 0.9300 ?
C27 H27A . 0.9300 ?
C28 C29 . 1.396(3) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.361(4) ?
C29 H29A . 0.9300 ?
C30 C36 . 1.398(3) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.339(4) ?
C31 C36 . 1.432(3) ?
C31 H31A . 0.9300 ?
C32 C38 . 1.435(4) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.356(4) ?
C33 C38 . 1.399(4) ?
C33 H33A . 0.9300 ?
C34 C35 . 1.396(4) ?
C34 H34A . 0.9300 ?
C35 H35A . 0.9300 ?
C36 C37 . 1.412(3) ?
C37 C39 . 1.431(3) ?
C38 C39 . 1.408(3) ?
O5 Gd1 3_556 2.3991(15) ?
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 3_556 . 102.35(14)
O4 Gd1 O1 C1 . . 46.07(15)
O5 Gd1 O1 C1 3_556 . -177.01(14)
O2 Gd1 O1 C1 . . 4.72(13)
O8 Gd1 O1 C1 . . -130.06(13)
N2 Gd1 O1 C1 . . -93.53(14)
N1 Gd1 O1 C1 . . -45.34(14)
O7 Gd1 O1 C1 . . 147.77(12)
C19 Gd1 O1 C1 . . -172.36(13)
Gd1 Gd1 O1 C1 3_556 . 122.00(12)
O7 Gd1 O2 C1 3_556 . -79.58(14)
O4 Gd1 O2 C1 . . -153.20(14)
O5 Gd1 O2 C1 3_556 . -6.86(17)
O8 Gd1 O2 C1 . . 123.85(14)
O1 Gd1 O2 C1 . . -4.70(13)
N2 Gd1 O2 C1 . . 66.17(14)
N1 Gd1 O2 C1 . . 129.97(15)
O7 Gd1 O2 C1 . . -127.86(14)
C19 Gd1 O2 C1 . . 170.75(16)
Gd1 Gd1 O2 C1 3_556 . -96.11(14)
O7 Gd1 O4 C10 3_556 . 24.2(2)
O5 Gd1 O4 C10 3_556 . -28.8(3)
O2 Gd1 O4 C10 . . 113.8(2)
O8 Gd1 O4 C10 . . -100.7(2)
O1 Gd1 O4 C10 . . 81.8(2)
N2 Gd1 O4 C10 . . -169.8(2)
N1 Gd1 O4 C10 . . -167.4(2)
O7 Gd1 O4 C10 . . -53.5(2)
C1 Gd1 O4 C10 . . 101.5(2)
C19 Gd1 O4 C10 . . -78.3(2)
Gd1 Gd1 O4 C10 3_556 . -16.7(2)
O7 Gd1 O7 C19 3_556 . 173.47(15)
O4 Gd1 O7 C19 . . -108.27(13)
O5 Gd1 O7 C19 3_556 . 90.18(12)
O2 Gd1 O7 C19 . . -135.29(13)
O8 Gd1 O7 C19 . . 0.41(11)
O1 Gd1 O7 C19 . . 127.01(12)
N2 Gd1 O7 C19 . . 28.09(14)
N1 Gd1 O7 C19 . . -40.59(13)
C1 Gd1 O7 C19 . . 163.26(16)
Gd1 Gd1 O7 C19 3_556 . 173.47(15)
O7 Gd1 O7 Gd1 3_556 3_556 0.0
O4 Gd1 O7 Gd1 . 3_556 78.27(6)
O5 Gd1 O7 Gd1 3_556 3_556 -83.28(6)
O2 Gd1 O7 Gd1 . 3_556 51.24(13)
O8 Gd1 O7 Gd1 . 3_556 -173.05(9)
O1 Gd1 O7 Gd1 . 3_556 -46.45(10)
N2 Gd1 O7 Gd1 . 3_556 -145.37(6)
N1 Gd1 O7 Gd1 . 3_556 145.94(6)
C1 Gd1 O7 Gd1 . 3_556 -10.20(18)
C19 Gd1 O7 Gd1 . 3_556 -173.47(15)
O7 Gd1 O8 C19 3_556 . -8.40(15)
O4 Gd1 O8 C19 . . 62.20(13)
O5 Gd1 O8 C19 3_556 . -74.05(12)
O2 Gd1 O8 C19 . . 143.17(13)
O1 Gd1 O8 C19 . . -120.83(13)
N2 Gd1 O8 C19 . . -156.56(13)
N1 Gd1 O8 C19 . . 136.70(14)
O7 Gd1 O8 C19 . . -0.42(11)
C1 Gd1 O8 C19 . . -166.13(14)
Gd1 Gd1 O8 C19 3_556 . -4.34(12)
O7 Gd1 N1 C35 3_556 . 21.8(2)
O4 Gd1 N1 C35 . . 0.91(19)
O5 Gd1 N1 C35 3_556 . -138.95(18)
O2 Gd1 N1 C35 . . 88.00(19)
O8 Gd1 N1 C35 . . -95.8(2)
O1 Gd1 N1 C35 . . 126.74(19)
N2 Gd1 N1 C35 . . 179.2(2)
O7 Gd1 N1 C35 . . -62.4(2)
C1 Gd1 N1 C35 . . 108.15(19)
C19 Gd1 N1 C35 . . -78.86(19)
Gd1 Gd1 N1 C35 3_556 . -37.0(2)
O7 Gd1 N1 C39 3_556 . -169.06(13)
O4 Gd1 N1 C39 . . 170.09(16)
O5 Gd1 N1 C39 3_556 . 30.23(18)
O2 Gd1 N1 C39 . . -102.83(16)
O8 Gd1 N1 C39 . . 73.41(15)
O1 Gd1 N1 C39 . . -64.09(16)
N2 Gd1 N1 C39 . . -11.64(14)
O7 Gd1 N1 C39 . . 106.74(15)
C1 Gd1 N1 C39 . . -82.67(16)
C19 Gd1 N1 C39 . . 90.32(15)
Gd1 Gd1 N1 C39 3_556 . 132.20(13)
O7 Gd1 N2 C28 3_556 . -18.1(2)
O4 Gd1 N2 C28 . . -174.25(16)
O5 Gd1 N2 C28 3_556 . 32.72(17)
O2 Gd1 N2 C28 . . -98.25(18)
O8 Gd1 N2 C28 . . 111.48(18)
O1 Gd1 N2 C28 . . -45.88(17)
N1 Gd1 N2 C28 . . -176.84(19)
O7 Gd1 N2 C28 . . 89.72(18)
C1 Gd1 N2 C28 . . -73.25(18)
C19 Gd1 N2 C28 . . 101.66(18)
Gd1 Gd1 N2 C28 3_556 . 54.5(2)
O7 Gd1 N2 C37 3_556 . 170.22(14)
O4 Gd1 N2 C37 . . 14.0(2)
O5 Gd1 N2 C37 3_556 . -138.98(16)
O2 Gd1 N2 C37 . . 90.05(16)
O8 Gd1 N2 C37 . . -60.22(16)
O1 Gd1 N2 C37 . . 142.42(17)
N1 Gd1 N2 C37 . . 11.46(15)
O7 Gd1 N2 C37 . . -81.98(16)
C1 Gd1 N2 C37 . . 115.05(17)
C19 Gd1 N2 C37 . . -70.04(16)
Gd1 Gd1 N2 C37 3_556 . -117.23(15)
Gd1 O1 C1 O2 . . -8.7(2)
Gd1 O1 C1 C2 . . 173.45(19)
Gd1 O2 C1 O1 . . 8.8(2)
Gd1 O2 C1 C2 . . -173.29(18)
O7 Gd1 C1 O1 3_556 . -73.12(13)
O4 Gd1 C1 O1 . . -143.43(12)
O5 Gd1 C1 O1 3_556 . 2.97(14)
O2 Gd1 C1 O1 . . -171.6(2)
O8 Gd1 C1 O1 . . 88.32(17)
N2 Gd1 C1 O1 . . 78.74(13)
N1 Gd1 C1 O1 . . 139.62(13)
O7 Gd1 C1 O1 . . -63.3(2)
Gd1 Gd1 C1 O1 3_556 . -70.07(14)
O7 Gd1 C1 O2 3_556 . 98.45(14)
O4 Gd1 C1 O2 . . 28.14(15)
O5 Gd1 C1 O2 3_556 . 174.55(13)
O8 Gd1 C1 O2 . . -100.11(17)
O1 Gd1 C1 O2 . . 171.6(2)
N2 Gd1 C1 O2 . . -109.69(14)
N1 Gd1 C1 O2 . . -48.80(14)
O7 Gd1 C1 O2 . . 108.27(18)
Gd1 Gd1 C1 O2 3_556 . 101.51(14)
C4 O3 C2 C3 . . 163.1(2)
C4 O3 C2 C1 . . -76.8(3)
O1 C1 C2 O3 . . -35.4(3)
O2 C1 C2 O3 . . 146.6(2)
O1 C1 C2 C3 . . 82.4(3)
O2 C1 C2 C3 . . -95.5(3)
C2 O3 C4 C9 . . -2.7(4)
C2 O3 C4 C5 . . 179.2(2)
O3 C4 C5 C6 . . 177.1(3)
C9 C4 C5 C6 . . -1.1(4)
C4 C5 C6 C7 . . 0.2(5)
C5 C6 C7 C8 . . 0.1(5)
C6 C7 C8 C9 . . 0.5(5)
O3 C4 C9 C8 . . -176.3(3)
C5 C4 C9 C8 . . 1.8(4)
C7 C8 C9 C4 . . -1.5(5)
Gd1 O4 C10 O5 . . 13.8(4)
Gd1 O4 C10 C11 . . -166.83(17)
C13 O6 C11 C12 . . -155.8(2)
C13 O6 C11 C10 . . 81.0(3)
O5 C10 C11 O6 . . -3.0(3)
O4 C10 C11 O6 . . 177.6(2)
O5 C10 C11 C12 . . -124.5(2)
O4 C10 C11 C12 . . 56.0(3)
C11 O6 C13 C18 . . -22.0(4)
C11 O6 C13 C14 . . 161.6(2)
C18 C13 C14 C15 . . -0.4(5)
O6 C13 C14 C15 . . 176.3(3)
C13 C14 C15 C16 . . -0.2(6)
C14 C15 C16 C17 . . 0.5(7)
C15 C16 C17 C18 . . -0.2(6)
O6 C13 C18 C17 . . -175.5(3)
C14 C13 C18 C17 . . 0.7(4)
C16 C17 C18 C13 . . -0.4(5)
Gd1 O8 C19 O7 . . 0.8(2)
Gd1 O8 C19 C20 . . 178.39(17)
Gd1 O7 C19 O8 3_556 . 158.6(3)
Gd1 O7 C19 O8 . . -0.8(2)
Gd1 O7 C19 C20 3_556 . -19.1(6)
Gd1 O7 C19 C20 . . -178.41(17)
Gd1 O7 C19 Gd1 3_556 . 159.3(5)
O7 Gd1 C19 O8 3_556 . 172.92(12)
O4 Gd1 C19 O8 . . -115.80(13)
O5 Gd1 C19 O8 3_556 . 98.83(13)
O2 Gd1 C19 O8 . . -79.2(2)
O1 Gd1 C19 O8 . . 94.06(15)
N2 Gd1 C19 O8 . . 23.01(13)
N1 Gd1 C19 O8 . . -39.45(13)
O7 Gd1 C19 O8 . . 179.2(2)
Gd1 Gd1 C19 O8 3_556 . 175.00(14)
O7 Gd1 C19 O7 3_556 . -6.32(15)
O4 Gd1 C19 O7 . . 64.96(12)
O5 Gd1 C19 O7 3_556 . -80.41(12)
O2 Gd1 C19 O7 . . 101.55(19)
O8 Gd1 C19 O7 . . -179.2(2)
O1 Gd1 C19 O7 . . -85.18(15)
N2 Gd1 C19 O7 . . -156.23(12)
N1 Gd1 C19 O7 . . 141.31(12)
Gd1 Gd1 C19 O7 3_556 . -4.24(10)
C22 O9 C20 C21 . . -174.0(2)
C22 O9 C20 C19 . . 65.8(3)
O8 C19 C20 O9 . . 30.7(3)
O7 C19 C20 O9 . . -151.64(19)
O8 C19 C20 C21 . . -87.6(3)
O7 C19 C20 C21 . . 90.1(2)
C20 O9 C22 C27 . . 10.8(4)
C20 O9 C22 C23 . . -170.1(2)
C27 C22 C23 C24 . . 0.3(5)
O9 C22 C23 C24 . . -178.9(3)
C22 C23 C24 C25 . . 0.4(6)
C23 C24 C25 C26 . . -0.5(7)
C24 C25 C26 C27 . . -0.1(8)
C23 C22 C27 C26 . . -0.8(6)
O9 C22 C27 C26 . . 178.2(4)
C25 C26 C27 C22 . . 0.8(7)
C37 N2 C28 C29 . . 1.0(4)
Gd1 N2 C28 C29 . . -170.91(18)
N2 C28 C29 C30 . . 0.9(4)
C28 C29 C30 C36 . . -1.6(4)
C36 C31 C32 C38 . . -0.4(4)
C38 C33 C34 C35 . . 0.9(4)
C39 N1 C35 C34 . . -0.5(4)
Gd1 N1 C35 C34 . . 168.7(2)
C33 C34 C35 N1 . . -0.5(4)
C29 C30 C36 C37 . . 0.6(4)
C29 C30 C36 C31 . . 179.4(2)
C32 C31 C36 C30 . . 178.9(2)
C32 C31 C36 C37 . . -2.3(4)
C28 N2 C37 C36 . . -2.0(3)
Gd1 N2 C37 C36 . . 169.90(16)
C28 N2 C37 C39 . . 177.3(2)
Gd1 N2 C37 C39 . . -10.7(3)
C30 C36 C37 N2 . . 1.3(3)
C31 C36 C37 N2 . . -177.6(2)
C30 C36 C37 C39 . . -178.1(2)
C31 C36 C37 C39 . . 3.1(3)
C34 C33 C38 C39 . . -0.3(4)
C34 C33 C38 C32 . . -179.9(3)
C31 C32 C38 C33 . . -178.1(3)
C31 C32 C38 C39 . . 2.3(4)
C35 N1 C39 C38 . . 1.1(3)
Gd1 N1 C39 C38 . . -168.80(16)
C35 N1 C39 C37 . . -178.6(2)
Gd1 N1 C39 C37 . . 11.5(2)
C33 C38 C39 N1 . . -0.7(3)
C32 C38 C39 N1 . . 178.9(2)
C33 C38 C39 C37 . . 178.9(2)
C32 C38 C39 C37 . . -1.5(3)
N2 C37 C39 N1 . . -0.9(3)
C36 C37 C39 N1 . . 178.46(19)
N2 C37 C39 C38 . . 179.4(2)
C36 C37 C39 C38 . . -1.2(3)
O4 C10 O5 Gd1 . 3_556 8.9(4)
C11 C10 O5 Gd1 . 3_556 -170.47(15)
