#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/85/2228511.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_2228511
loop_
_publ_author_name
'Zheng, Junjia'
'Jin, Hongxiao'
'Ge, Hongliang'
_publ_section_title
;
 Bis(2,6-dihydroxybenzoato-κ²O¹,O^1'^)(nitrato-κ²O,O')bis(1,10-phenanthroline-κ²N,N')gadolinium(III)
;
_journal_coeditor_code           PK2280
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1614
_journal_paper_doi               10.1107/S1600536810047124
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Gd (C7 H5 O3)2 (N O3) (C12 H8 N2)2]'
_chemical_formula_moiety         'C38 H26 Gd N5 O11'
_chemical_formula_sum            'C38 H26 Gd N5 O11'
_chemical_formula_weight         885.89
_chemical_name_systematic
;
Bis(2,6-dihydroxybenzoato-κ²O¹,O^1'^)(nitrato-
κ²O,O')bis(1,10-phenanthroline-
κ²N,N')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                 127.4450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1623(2)
_cell_length_b                   26.7666(4)
_cell_length_c                   14.2979(4)
_cell_measurement_reflns_used    11955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.85
_cell_volume                     3391.61(13)
_computing_cell_refinement
;
CrysAlis PRO CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Berndt, 1999)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18394
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0211
_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)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                4815
_reflns_number_total             5979
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2280.cif
_cod_data_source_block           I
_cod_original_cell_volume        3391.60(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228511
_cod_database_fobs_code          2228511
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_disorder_assembly
_atom_site_disorder_group
Gd Gd1 0.930008(14) 0.862284(4) 0.221059(11) 0.03241(5) Uani d . 1 . .
O O1 0.8890(2) 0.91866(6) 0.05856(15) 0.0451(5) Uani d . 1 . .
O O2 0.8450(2) 0.83835(7) 0.02180(15) 0.0443(4) Uani d . 1 . .
O O3 0.7536(2) 0.80218(7) -0.17849(17) 0.0606(5) Uani d . 1 . .
H H3 0.7812 0.8019 -0.1106 0.091 Uiso d R 1 . .
O O4 0.8349(3) 0.97874(7) -0.1046(2) 0.0816(7) Uani d . 1 . .
H H4 0.8533 0.9705 -0.0419 0.122 Uiso d R 1 . .
O O5 0.69658(19) 0.81249(6) 0.13465(16) 0.0434(4) Uani d . 1 . .
O O6 0.66669(19) 0.89321(6) 0.09915(17) 0.0505(5) Uani d . 1 . .
O O7 0.4812(2) 0.75919(7) 0.10366(17) 0.0542(5) Uani d . 1 . .
H H7 0.5652 0.7649 0.1220 0.081 Uiso d R 1 . .
O O8 0.4200(2) 0.93646(8) 0.0290(2) 0.0753(7) Uani d . 1 . .
H H8 0.5060 0.9337 0.0492 0.113 Uiso d R 1 . .
O O9 0.8459(2) 0.87228(7) 0.34724(17) 0.0506(5) Uani d U 1 . .
O O10 0.9519(2) 0.80131(6) 0.37257(17) 0.0492(5) Uani d . 1 . .
O O11 0.8610(3) 0.81841(9) 0.46695(19) 0.0817(7) Uani d . 1 . .
N N1 0.9754(2) 0.95435(7) 0.29187(19) 0.0368(5) Uani d . 1 . .
N N2 1.1640(2) 0.88032(7) 0.43955(18) 0.0357(5) Uani d . 1 . .
N N3 1.1797(2) 0.86803(7) 0.24844(18) 0.0375(5) Uani d . 1 . .
N N4 1.0554(2) 0.77981(7) 0.23851(18) 0.0355(5) Uani d . 1 . .
N N5 0.8865(3) 0.82976(9) 0.3979(2) 0.0470(6) Uani d U 1 . .
C C1 0.8820(3) 0.99069(10) 0.2201(3) 0.0471(7) Uani d . 1 . .
H H1 0.8063 0.9831 0.1414 0.057 Uiso calc R 1 . .
C C2 0.8935(4) 1.03981(10) 0.2589(3) 0.0534(8) Uani d . 1 . .
H H2 0.8261 1.0641 0.2065 0.064 Uiso calc R 1 . .
C C3 1.0030(4) 1.05157(10) 0.3726(3) 0.0517(8) Uani d . 1 . .
H H3A 1.0116 1.0841 0.3989 0.062 Uiso calc R 1 . .
C C4 1.1037(3) 1.01476(9) 0.4510(3) 0.0407(7) Uani d . 1 . .
C C5 1.0847(3) 0.96619(9) 0.4060(2) 0.0343(6) Uani d . 1 . .
C C6 1.2220(3) 1.02442(10) 0.5721(3) 0.0510(8) Uani d . 1 . .
H H6 1.2346 1.0566 0.6013 0.061 Uiso calc R 1 . .
C C7 1.3153(3) 0.98818(11) 0.6447(3) 0.0530(8) Uani d . 1 . .
H H7A 1.3911 0.9957 0.7234 0.064 Uiso calc R 1 . .
C C8 1.3011(3) 0.93797(10) 0.6037(2) 0.0403(6) Uani d . 1 . .
C C9 1.1850(3) 0.92708(9) 0.4844(2) 0.0347(6) Uani d . 1 . .
C C10 1.3956(3) 0.89923(11) 0.6760(3) 0.0496(7) Uani d . 1 . .
H H10 1.4723 0.9051 0.7554 0.060 Uiso calc R 1 . .
C C11 1.3754(3) 0.85270(10) 0.6303(3) 0.0475(7) Uani d . 1 . .
H H11 1.4387 0.8265 0.6774 0.057 Uiso calc R 1 . .
C C12 1.2586(3) 0.84516(10) 0.5121(2) 0.0421(7) Uani d . 1 . .
H H12 1.2458 0.8132 0.4818 0.050 Uiso calc R 1 . .
C C13 1.2402(3) 0.91126(10) 0.2505(2) 0.0475(7) Uani d . 1 . .
H H13 1.1814 0.9400 0.2262 0.057 Uiso calc R 1 . .
C C14 1.3874(3) 0.91551(12) 0.2872(3) 0.0566(8) Uani d . 1 . .
H H14 1.4255 0.9465 0.2875 0.068 Uiso calc R 1 . .
C C15 1.4749(3) 0.87395(12) 0.3226(3) 0.0565(8) Uani d . 1 . .
H H15 1.5739 0.8765 0.3485 0.068 Uiso calc R 1 . .
C C16 1.4167(3) 0.82720(11) 0.3202(2) 0.0436(7) Uani d . 1 . .
C C17 1.2668(3) 0.82630(9) 0.2817(2) 0.0360(6) Uani d . 1 . .
C C18 1.1987(3) 0.77906(9) 0.2718(2) 0.0350(6) Uani d . 1 . .
C C19 1.2788(3) 0.73454(10) 0.2958(2) 0.0412(7) Uani d . 1 . .
C C20 1.4327(3) 0.73749(12) 0.3397(2) 0.0541(8) Uani d . 1 . .
H H20 1.4884 0.7082 0.3602 0.065 Uiso calc R 1 . .
C C21 1.4990(3) 0.78140(12) 0.3522(2) 0.0542(8) Uani d . 1 . .
H H21 1.5998 0.7821 0.3820 0.065 Uiso calc R 1 . .
C C22 1.2026(3) 0.68959(10) 0.2755(2) 0.0482(7) Uani d . 1 . .
H H22 1.2507 0.6593 0.2871 0.058 Uiso calc R 1 . .
C C23 1.0593(3) 0.69013(10) 0.2392(2) 0.0478(7) Uani d . 1 . .
H H23 1.0075 0.6604 0.2246 0.057 Uiso calc R 1 . .
C C24 0.9899(3) 0.73592(10) 0.2237(2) 0.0435(7) Uani d . 1 . .
H H24 0.8926 0.7358 0.2020 0.052 Uiso calc R 1 . .
C C25 0.8459(3) 0.88219(10) -0.0120(2) 0.0375(6) Uani d . 1 . .
C C26 0.7966(3) 0.89003(9) -0.1327(2) 0.0357(6) Uani d . 1 . .
C C27 0.7529(3) 0.84952(10) -0.2109(2) 0.0420(7) Uani d . 1 . .
C C28 0.7051(3) 0.85738(11) -0.3242(3) 0.0534(8) Uani d . 1 . .
H H28 0.6756 0.8305 -0.3752 0.064 Uiso calc R 1 . .
C C29 0.7015(3) 0.90493(13) -0.3609(3) 0.0605(8) Uani d . 1 . .
H H29 0.6690 0.9100 -0.4375 0.073 Uiso calc R 1 . .
C C30 0.7443(4) 0.94522(12) -0.2884(3) 0.0633(9) Uani d . 1 . .
H H30 0.7408 0.9772 -0.3154 0.076 Uiso calc R 1 . .
C C31 0.7930(3) 0.93800(11) -0.1744(3) 0.0512(7) Uani d . 1 . .
C C32 0.6141(3) 0.85113(10) 0.1004(2) 0.0422(7) Uani d . 1 . .
C C33 0.4596(3) 0.84803(9) 0.0660(2) 0.0386(6) Uani d . 1 . .
C C34 0.3692(3) 0.89083(11) 0.0327(2) 0.0508(7) Uani d . 1 . .
C C35 0.2258(3) 0.88797(13) 0.0027(3) 0.0600(8) Uani d . 1 . .
H H35 0.1660 0.9164 -0.0201 0.072 Uiso calc R 1 . .
C C36 0.1739(3) 0.84251(13) 0.0071(3) 0.0583(8) Uani d . 1 . .
H H36 0.0775 0.8406 -0.0132 0.070 Uiso calc R 1 . .
C C37 0.2579(3) 0.79927(12) 0.0404(2) 0.0520(8) Uani d . 1 . .
H H37 0.2190 0.7690 0.0427 0.062 Uiso calc R 1 . .
C C38 0.4019(3) 0.80189(11) 0.0705(2) 0.0426(7) Uani d . 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
_geom_angle_publ_flag
O6 Gd1 O2 . . 79.42(6) ?
O6 Gd1 O5 . . 52.59(6) ?
O2 Gd1 O5 . . 74.76(6) ?
O6 Gd1 O9 . . 70.53(6) ?
O2 Gd1 O9 . . 143.80(6) ?
O5 Gd1 O9 . . 71.11(6) ?
O6 Gd1 N4 . . 134.90(6) ?
O2 Gd1 N4 . . 72.04(6) ?
O5 Gd1 N4 . . 86.06(6) ?
O9 Gd1 N4 . . 116.56(6) ?
O6 Gd1 O1 . . 71.59(6) ?
O2 Gd1 O1 . . 51.57(5) ?
O5 Gd1 O1 . . 108.00(6) ?
O9 Gd1 O1 . . 130.59(6) ?
N4 Gd1 O1 . . 112.56(6) ?
O6 Gd1 N3 . . 143.09(6) ?
O2 Gd1 N3 . . 79.18(6) ?
O5 Gd1 N3 . . 144.99(6) ?
O9 Gd1 N3 . . 136.91(6) ?
N4 Gd1 N3 . . 63.67(6) ?
O1 Gd1 N3 . . 71.53(6) ?
O6 Gd1 N1 . . 79.85(6) ?
O2 Gd1 N1 . . 122.79(6) ?
O5 Gd1 N1 . . 126.90(6) ?
O9 Gd1 N1 . . 71.77(6) ?
N4 Gd1 N1 . . 145.17(7) ?
O1 Gd1 N1 . . 71.33(6) ?
N3 Gd1 N1 . . 86.98(6) ?
O6 Gd1 O10 . . 105.44(6) ?
O2 Gd1 O10 . . 124.86(6) ?
O5 Gd1 O10 . . 67.48(6) ?
O9 Gd1 O10 . . 49.75(6) ?
N4 Gd1 O10 . . 66.82(6) ?
O1 Gd1 O10 . . 175.38(6) ?
N3 Gd1 O10 . . 111.47(6) ?
N1 Gd1 O10 . . 111.94(6) ?
O6 Gd1 N2 . . 132.26(6) ?
O2 Gd1 N2 . . 145.49(6) ?
O5 Gd1 N2 . . 132.37(6) ?
O9 Gd1 N2 . . 70.16(6) ?
N4 Gd1 N2 . . 87.30(6) ?
O1 Gd1 N2 . . 118.02(6) ?
N3 Gd1 N2 . . 66.79(6) ?
N1 Gd1 N2 . . 62.87(7) ?
O10 Gd1 N2 . . 66.59(6) ?
O6 Gd1 C32 . . 26.57(6) ?
O2 Gd1 C32 . . 78.98(6) ?
O5 Gd1 C32 . . 26.43(6) ?
O9 Gd1 C32 . . 65.09(7) ?
N4 Gd1 C32 . . 111.92(7) ?
O1 Gd1 C32 . . 92.26(7) ?
N3 Gd1 C32 . . 157.93(7) ?
N1 Gd1 C32 . . 102.26(7) ?
O10 Gd1 C32 . . 83.90(7) ?
N2 Gd1 C32 . . 135.25(7) ?
O6 Gd1 C25 . . 73.40(6) ?
O2 Gd1 C25 . . 25.73(6) ?
O5 Gd1 C25 . . 91.04(6) ?
O9 Gd1 C25 . . 143.56(7) ?
N4 Gd1 C25 . . 92.66(7) ?
O1 Gd1 C25 . . 25.85(6) ?
N3 Gd1 C25 . . 74.25(6) ?
N1 Gd1 C25 . . 97.09(7) ?
O10 Gd1 C25 . . 150.44(7) ?
N2 Gd1 C25 . . 136.38(6) ?
C32 Gd1 C25 . . 84.65(7) ?
C25 O1 Gd1 . . 92.31(15) ?
C25 O2 Gd1 . . 96.46(15) ?
C27 O3 H3 . . 109.5 ?
C31 O4 H4 . . 109.5 ?
C32 O5 Gd1 . . 92.88(15) ?
C32 O6 Gd1 . . 93.12(15) ?
C38 O7 H7 . . 109.5 ?
C34 O8 H8 . . 109.5 ?
N5 O9 Gd1 . . 98.88(13) ?
N5 O10 Gd1 . . 94.79(14) ?
C1 N1 C5 . . 117.8(2) ?
C1 N1 Gd1 . . 121.05(18) ?
C5 N1 Gd1 . . 120.81(15) ?
C12 N2 C9 . . 117.3(2) ?
C12 N2 Gd1 . . 123.06(17) ?
C9 N2 Gd1 . . 119.48(16) ?
C13 N3 C17 . . 117.4(2) ?
C13 N3 Gd1 . . 122.94(17) ?
C17 N3 Gd1 . . 118.78(15) ?
C24 N4 C18 . . 117.2(2) ?
C24 N4 Gd1 . . 122.31(16) ?
C18 N4 Gd1 . . 120.37(15) ?
O11 N5 O10 . . 123.2(3) ?
O11 N5 O9 . . 120.3(2) ?
O10 N5 O9 . . 116.6(2) ?
O11 N5 Gd1 . . 175.9(2) ?
O10 N5 Gd1 . . 60.47(12) ?
O9 N5 Gd1 . . 56.11(11) ?
N1 C1 C2 . . 122.6(3) ?
N1 C1 H1 . . 118.7 ?
C2 C1 H1 . . 118.7 ?
C3 C2 C1 . . 119.6(3) ?
C3 C2 H2 . . 120.2 ?
C1 C2 H2 . . 120.2 ?
C2 C3 C4 . . 119.9(3) ?
C2 C3 H3A . . 120.0 ?
C4 C3 H3A . . 120.0 ?
C3 C4 C5 . . 117.4(3) ?
C3 C4 C6 . . 123.0(3) ?
C5 C4 C6 . . 119.6(3) ?
N1 C5 C4 . . 122.8(2) ?
N1 C5 C9 . . 118.2(2) ?
C4 C5 C9 . . 119.0(2) ?
C7 C6 C4 . . 121.4(3) ?
C7 C6 H6 . . 119.3 ?
C4 C6 H6 . . 119.3 ?
C6 C7 C8 . . 121.4(3) ?
C6 C7 H7A . . 119.3 ?
C8 C7 H7A . . 119.3 ?
C10 C8 C9 . . 118.0(2) ?
C10 C8 C7 . . 123.3(3) ?
C9 C8 C7 . . 118.7(3) ?
N2 C9 C8 . . 122.0(2) ?
N2 C9 C5 . . 118.1(2) ?
C8 C9 C5 . . 119.9(2) ?
C11 C10 C8 . . 119.8(3) ?
C11 C10 H10 . . 120.1 ?
C8 C10 H10 . . 120.1 ?
C10 C11 C12 . . 118.5(3) ?
C10 C11 H11 . . 120.7 ?
C12 C11 H11 . . 120.7 ?
N2 C12 C11 . . 124.4(2) ?
N2 C12 H12 . . 117.8 ?
C11 C12 H12 . . 117.8 ?
N3 C13 C14 . . 123.1(3) ?
N3 C13 H13 . . 118.5 ?
C14 C13 H13 . . 118.5 ?
C15 C14 C13 . . 119.3(3) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C14 C15 C16 . . 120.3(3) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C15 C16 C17 . . 116.6(3) ?
C15 C16 C21 . . 124.0(3) ?
C17 C16 C21 . . 119.4(3) ?
N3 C17 C16 . . 123.3(2) ?
N3 C17 C18 . . 117.6(2) ?
C16 C17 C18 . . 119.0(2) ?
N4 C18 C19 . . 122.5(2) ?
N4 C18 C17 . . 117.4(2) ?
C19 C18 C17 . . 120.2(2) ?
C22 C19 C18 . . 117.6(2) ?
C22 C19 C20 . . 123.8(3) ?
C18 C19 C20 . . 118.6(3) ?
C21 C20 C19 . . 121.7(3) ?
C21 C20 H20 . . 119.1 ?
C19 C20 H20 . . 119.1 ?
C20 C21 C16 . . 120.8(3) ?
C20 C21 H21 . . 119.6 ?
C16 C21 H21 . . 119.6 ?
C23 C22 C19 . . 120.0(2) ?
C23 C22 H22 . . 120.0 ?
C19 C22 H22 . . 120.0 ?
C22 C23 C24 . . 119.0(3) ?
C22 C23 H23 . . 120.5 ?
C24 C23 H23 . . 120.5 ?
N4 C24 C23 . . 123.6(3) ?
N4 C24 H24 . . 118.2 ?
C23 C24 H24 . . 118.2 ?
O1 C25 O2 . . 119.6(2) ?
O1 C25 C26 . . 120.8(2) ?
O2 C25 C26 . . 119.5(2) ?
O1 C25 Gd1 . . 61.84(13) ?
O2 C25 Gd1 . . 57.80(13) ?
C26 C25 Gd1 . . 176.71(18) ?
C31 C26 C27 . . 117.2(2) ?
C31 C26 C25 . . 121.4(2) ?
C27 C26 C25 . . 121.4(2) ?
O3 C27 C28 . . 117.7(2) ?
O3 C27 C26 . . 121.5(2) ?
C28 C27 C26 . . 120.8(3) ?
C29 C28 C27 . . 119.5(3) ?
C29 C28 H28 . . 120.2 ?
C27 C28 H28 . . 120.2 ?
C30 C29 C28 . . 121.9(3) ?
C30 C29 H29 . . 119.0 ?
C28 C29 H29 . . 119.0 ?
C29 C30 C31 . . 119.3(3) ?
C29 C30 H30 . . 120.3 ?
C31 C30 H30 . . 120.3 ?
O4 C31 C30 . . 117.9(3) ?
O4 C31 C26 . . 121.0(2) ?
C30 C31 C26 . . 121.1(3) ?
O5 C32 O6 . . 119.6(2) ?
O5 C32 C33 . . 120.5(2) ?
O6 C32 C33 . . 119.9(2) ?
O5 C32 Gd1 . . 60.70(13) ?
O6 C32 Gd1 . . 60.30(13) ?
C33 C32 Gd1 . . 166.12(18) ?
C34 C33 C38 . . 118.3(2) ?
C34 C33 C32 . . 121.3(2) ?
C38 C33 C32 . . 120.4(2) ?
O8 C34 C35 . . 117.9(3) ?
O8 C34 C33 . . 120.9(2) ?
C35 C34 C33 . . 121.1(3) ?
C36 C35 C34 . . 118.5(3) ?
C36 C35 H35 . . 120.7 ?
C34 C35 H35 . . 120.7 ?
C35 C36 C37 . . 123.1(3) ?
C35 C36 H36 . . 118.5 ?
C37 C36 H36 . . 118.5 ?
C36 C37 C38 . . 118.7(3) ?
C36 C37 H37 . . 120.7 ?
C38 C37 H37 . . 120.7 ?
O7 C38 C37 . . 117.1(2) ?
O7 C38 C33 . . 122.6(2) ?
C37 C38 C33 . . 120.3(3) ?
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 O6 . 2.4764(17) ?
Gd1 O2 . 2.4781(17) ?
Gd1 O5 . 2.4854(16) ?
Gd1 O9 . 2.5039(17) ?
Gd1 N4 . 2.5433(19) ?
Gd1 O1 . 2.5673(16) ?
Gd1 N3 . 2.5728(19) ?
Gd1 N1 . 2.5943(19) ?
Gd1 O10 . 2.6022(17) ?
Gd1 N2 . 2.625(2) ?
Gd1 C32 . 2.847(3) ?
Gd1 C25 . 2.910(3) ?
O1 C25 . 1.270(3) ?
O2 C25 . 1.271(3) ?
O3 C27 . 1.347(3) ?
O3 H3 . 0.8201 ?
O4 C31 . 1.355(3) ?
O4 H4 . 0.8201 ?
O5 C32 . 1.268(3) ?
O6 C32 . 1.275(3) ?
O7 C38 . 1.343(3) ?
O7 H7 . 0.8199 ?
O8 C34 . 1.361(3) ?
O8 H8 . 0.8201 ?
O9 N5 . 1.275(3) ?
O10 N5 . 1.252(3) ?
O11 N5 . 1.220(3) ?
N1 C1 . 1.336(3) ?
N1 C5 . 1.353(3) ?
N2 C12 . 1.321(3) ?
N2 C9 . 1.360(3) ?
N3 C13 . 1.331(3) ?
N3 C17 . 1.363(3) ?
N4 C24 . 1.331(3) ?
N4 C18 . 1.364(3) ?
C1 C2 . 1.402(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.349(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.400(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.408(3) ?
C4 C6 . 1.424(4) ?
C5 C9 . 1.442(3) ?
C6 C7 . 1.338(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.436(4) ?
C7 H7A . 0.9300 ?
C8 C10 . 1.389(4) ?
C8 C9 . 1.409(4) ?
C10 C11 . 1.360(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.384(4) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.392(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.359(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.401(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.407(3) ?
C16 C21 . 1.430(4) ?
C17 C18 . 1.438(3) ?
C18 C19 . 1.402(3) ?
C19 C22 . 1.399(4) ?
C19 C20 . 1.428(4) ?
C20 C21 . 1.342(4) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.348(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.394(4) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.473(3) ?
C26 C31 . 1.406(3) ?
C26 C27 . 1.414(3) ?
C27 C28 . 1.380(4) ?
C28 C29 . 1.368(4) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.365(4) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.384(4) ?
C30 H30 . 0.9300 ?
C32 C33 . 1.480(3) ?
C33 C34 . 1.405(4) ?
C33 C38 . 1.413(3) ?
C34 C35 . 1.385(4) ?
C35 C36 . 1.366(4) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.379(4) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.390(3) ?
C37 H37 . 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 H7 O5 . 0.82 1.87 2.592(2) 146.9
O8 H8 O6 . 0.82 1.83 2.563(3) 148.2
O4 H4 O1 . 0.82 1.86 2.585(3) 147.2
O3 H3 O2 . 0.82 1.84 2.574(3) 147.5
