#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/53/2215344.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_2215344
loop_
_publ_author_name
'Liu, Yu-Fen'
'Xia, Hai-Tao'
'Wang, Da-Qi'
'Yang, Shu-Ping'
_publ_section_title
;
 Hexakis(μ-naphthalene-1-acetato)bis[(1,10-phenanthroline)gadolinium(III)]
 N,N-dimethylformamide disolvate
;
_journal_coeditor_code           AT2408
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2625
_journal_page_last               m2626
_journal_paper_doi               10.1107/S1600536807047101
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Gd2 (C12 H9 O2)6 (C12 H8 N2)2] , 2C3 H7 N O'
_chemical_formula_moiety         'C96 H70 Gd2 N4 O12 , 2C3 H7 N O'
_chemical_formula_sum            'C102 H84 Gd2 N6 O14'
_chemical_formula_weight         1932.25
_chemical_name_systematic
;
Hexakis(μ-naphthalene-1-acetato)bis[(1,10-phenanthroline)gadolinium(III)]
N,N-dimethylformamide disolvate
;
_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                 103.698(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4762(19)
_cell_length_b                   15.103(2)
_cell_length_c                   22.178(2)
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.299
_cell_measurement_theta_min      2.414
_cell_volume                     4385.5(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20263
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.796
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0408
_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)+(0.0215P)²+3.2792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                4921
_reflns_number_total             7696
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2408.cif
_cod_data_source_block           I
_cod_original_cell_volume        4385.4(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215344
_cod_database_fobs_code          2215344
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
Gd Gd1 0.882546(19) 0.429745(18) 0.511490(12) 0.03439(9) Uani d . 1
N N1 0.7300(3) 0.4440(3) 0.5645(2) 0.0422(11) Uani d . 1
N N2 0.7124(3) 0.3633(3) 0.4537(2) 0.0505(12) Uani d . 1
N N3 0.1327(6) 0.8355(5) 0.7469(3) 0.0839(19) Uani d . 1
O O1 0.9404(2) 0.5795(2) 0.47896(14) 0.0378(8) Uani d . 1
O O2 0.7765(2) 0.5557(2) 0.46141(15) 0.0457(10) Uani d . 1
O O3 0.9045(2) 0.4248(2) 0.40872(14) 0.0407(8) Uani d . 1
O O4 1.0488(3) 0.4869(2) 0.39721(15) 0.0432(9) Uani d . 1
O O5 0.9128(3) 0.2727(3) 0.48857(18) 0.0554(11) Uani d . 1
O O6 0.9031(3) 0.3045(3) 0.58324(17) 0.0555(11) Uani d . 1
O O7 0.2671(5) 0.7448(5) 0.7639(3) 0.167(3) Uani d . 1
C C1 0.8487(4) 0.5984(3) 0.4517(2) 0.0375(13) Uani d . 1
C C2 0.8341(4) 0.6733(4) 0.4055(3) 0.0562(17) Uani d . 1
H H2A 0.8592 0.7273 0.4275 0.067 Uiso calc R 1
H H2B 0.8760 0.6617 0.3763 0.067 Uiso calc R 1
C C3 0.7266(4) 0.6887(4) 0.3695(3) 0.0501(16) Uani d . 1
C C4 0.6767(5) 0.7631(5) 0.3803(3) 0.070(2) Uani d . 1
H H4 0.7099 0.8027 0.4106 0.084 Uiso calc R 1
C C5 0.5768(6) 0.7819(5) 0.3473(4) 0.086(2) Uani d . 1
H H5 0.5448 0.8336 0.3555 0.103 Uiso calc R 1
C C6 0.5272(5) 0.7250(6) 0.3038(4) 0.082(2) Uani d . 1
H H6 0.4603 0.7371 0.2827 0.099 Uiso calc R 1
C C7 0.5746(5) 0.6482(5) 0.2899(3) 0.0670(19) Uani d . 1
C C8 0.6755(5) 0.6291(5) 0.3233(3) 0.0557(17) Uani d . 1
C C9 0.7209(6) 0.5511(5) 0.3087(3) 0.081(2) Uani d . 1
H H9 0.7874 0.5379 0.3300 0.097 Uiso calc R 1
C C10 0.6713(8) 0.4947(6) 0.2646(4) 0.121(3) Uani d U 1
H H10 0.7031 0.4433 0.2558 0.145 Uiso calc R 1
C C11 0.5716(9) 0.5142(7) 0.2324(4) 0.126(4) Uani d U 1
H H11 0.5369 0.4753 0.2021 0.151 Uiso calc R 1
C C12 0.5251(6) 0.5889(6) 0.2445(4) 0.101(3) Uani d . 1
H H12 0.4588 0.6011 0.2223 0.121 Uiso calc R 1
C C13 0.9738(4) 0.4363(4) 0.3807(2) 0.0372(12) Uani d . 1
C C14 0.9632(4) 0.3856(4) 0.3204(2) 0.0565(17) Uani d . 1
H H14A 0.9148 0.3379 0.3197 0.068 Uiso calc R 1
H H14B 0.9340 0.4253 0.2864 0.068 Uiso calc R 1
C C15 1.0584(5) 0.3468(4) 0.3082(3) 0.0538(16) Uani d . 1
C C16 1.0911(6) 0.3718(5) 0.2565(3) 0.076(2) Uani d . 1
H H16 1.0543 0.4146 0.2304 0.092 Uiso calc R 1
C C17 1.1773(7) 0.3353(6) 0.2419(4) 0.097(3) Uani d . 1
H H17 1.1981 0.3548 0.2071 0.116 Uiso calc R 1
C C18 1.2305(6) 0.2718(6) 0.2783(4) 0.093(3) Uani d . 1
H H18 1.2883 0.2483 0.2683 0.112 Uiso calc R 1
C C19 1.2010(5) 0.2402(5) 0.3310(4) 0.074(2) Uani d . 1
C C20 1.1143(5) 0.2798(4) 0.3467(3) 0.0571(17) Uani d . 1
C C21 1.0848(6) 0.2471(5) 0.3991(3) 0.075(2) Uani d . 1
H H21 1.0292 0.2721 0.4109 0.090 Uiso calc R 1
C C22 1.1363(7) 0.1797(5) 0.4324(4) 0.095(3) Uani d . 1
H H22 1.1152 0.1591 0.4669 0.114 Uiso calc R 1
C C23 1.2197(7) 0.1402(6) 0.4169(5) 0.108(3) Uani d . 1
H H23 1.2534 0.0935 0.4405 0.129 Uiso calc R 1
C C24 1.2515(6) 0.1704(6) 0.3673(5) 0.100(3) Uani d . 1
H H24 1.3079 0.1443 0.3570 0.120 Uiso calc R 1
C C25 0.9101(4) 0.2498(4) 0.5422(3) 0.0506(15) Uani d . 1
C C26 0.9136(5) 0.1503(4) 0.5563(3) 0.0678(18) Uani d . 1
H H26A 0.9808 0.1276 0.5560 0.081 Uiso calc R 1
H H26B 0.9026 0.1412 0.5975 0.081 Uiso calc R 1
C C27 0.8354(6) 0.1001(4) 0.5107(3) 0.072(2) Uani d . 1
C C28 0.8583(8) 0.0475(5) 0.4667(4) 0.098(3) Uani d . 1
H H28 0.9264 0.0398 0.4658 0.117 Uiso calc R 1
C C29 0.7823(10) 0.0038(7) 0.4221(5) 0.133(4) Uani d U 1
H H29 0.8010 -0.0330 0.3930 0.160 Uiso calc R 1
C C30 0.6834(10) 0.0148(8) 0.4211(5) 0.134(4) Uani d U 1
H H30 0.6338 -0.0128 0.3906 0.161 Uiso calc R 1
C C31 0.6544(8) 0.0675(6) 0.4657(5) 0.105(3) Uani d U 1
C C32 0.7308(7) 0.1103(5) 0.5116(4) 0.076(2) Uani d U 1
C C33 0.6992(6) 0.1631(5) 0.5555(4) 0.095(3) Uani d . 1
H H33 0.7479 0.1917 0.5861 0.114 Uiso calc R 1
C C34 0.5973(8) 0.1733(6) 0.5541(5) 0.126(4) Uani d . 1
H H34 0.5767 0.2077 0.5836 0.151 Uiso calc R 1
C C35 0.5259(10) 0.1311(8) 0.5075(7) 0.161(6) Uani d U 1
H H35 0.4571 0.1390 0.5065 0.194 Uiso calc R 1
C C36 0.5502(11) 0.0801(8) 0.4644(6) 0.151(5) Uani d U 1
H H36 0.4996 0.0533 0.4340 0.182 Uiso calc R 1
C C37 0.7367(5) 0.4833(4) 0.6186(3) 0.0583(17) Uani d . 1
H H37 0.7996 0.5059 0.6396 0.070 Uiso calc R 1
C C38 0.6537(5) 0.4923(5) 0.6458(3) 0.072(2) Uani d . 1
H H38 0.6620 0.5195 0.6842 0.086 Uiso calc R 1
C C39 0.5613(5) 0.4611(4) 0.6156(3) 0.070(2) Uani d . 1
H H39 0.5054 0.4678 0.6331 0.085 Uiso calc R 1
C C40 0.5494(4) 0.4195(4) 0.5590(3) 0.0590(17) Uani d . 1
C C41 0.6369(4) 0.4123(3) 0.5345(2) 0.0414(14) Uani d . 1
C C42 0.6274(4) 0.3709(4) 0.4755(3) 0.0451(15) Uani d . 1
C C43 0.5323(4) 0.3381(4) 0.4424(3) 0.0611(18) Uani d . 1
C C44 0.5275(6) 0.2987(5) 0.3857(3) 0.084(2) Uani d . 1
H H44 0.4654 0.2772 0.3626 0.101 Uiso calc R 1
C C45 0.6120(5) 0.2912(5) 0.3634(3) 0.087(2) Uani d . 1
H H45 0.6091 0.2646 0.3252 0.104 Uiso calc R 1
C C46 0.7043(5) 0.3246(4) 0.3993(3) 0.0676(19) Uani d . 1
H H46 0.7627 0.3192 0.3841 0.081 Uiso calc R 1
C C47 0.4541(5) 0.3857(5) 0.5243(4) 0.073(2) Uani d . 1
H H47 0.3967 0.3905 0.5405 0.088 Uiso calc R 1
C C48 0.4457(5) 0.3476(5) 0.4695(4) 0.079(2) Uani d . 1
H H48 0.3824 0.3265 0.4480 0.094 Uiso calc R 1
C C49 0.1908(8) 0.7742(7) 0.7788(4) 0.111(3) Uani d . 1
H H49 0.1740 0.7518 0.8142 0.134 Uiso calc R 1
C C50 0.0442(6) 0.8672(5) 0.7663(3) 0.103(3) Uani d . 1
H H50A 0.0352 0.8331 0.8011 0.154 Uiso calc R 1
H H50B -0.0151 0.8613 0.7326 0.154 Uiso calc R 1
H H50C 0.0538 0.9284 0.7779 0.154 Uiso calc R 1
C C51 0.1579(8) 0.8747(7) 0.6936(4) 0.169(5) Uani d . 1
H H51A 0.1766 0.9356 0.7022 0.254 Uiso calc R 1
H H51B 0.0998 0.8716 0.6589 0.254 Uiso calc R 1
H H51C 0.2141 0.8434 0.6839 0.254 Uiso calc R 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
O1 Gd1 O3 3_766 . 74.30(10)
O1 Gd1 O4 3_766 3_766 76.87(11)
O3 Gd1 O4 . 3_766 136.41(12)
O1 Gd1 O6 3_766 . 86.51(12)
O3 Gd1 O6 . . 125.56(13)
O4 Gd1 O6 3_766 . 83.91(13)
O1 Gd1 O2 3_766 . 123.47(12)
O3 Gd1 O2 . . 77.45(11)
O4 Gd1 O2 3_766 . 92.41(12)
O6 Gd1 O2 . . 148.21(12)
O1 Gd1 O5 3_766 . 75.45(12)
O3 Gd1 O5 . . 73.07(13)
O4 Gd1 O5 3_766 . 129.15(13)
O6 Gd1 O5 . . 52.75(12)
O2 Gd1 O5 . . 138.38(12)
O1 Gd1 O1 3_766 . 72.92(13)
O3 Gd1 O1 . . 68.86(11)
O4 Gd1 O1 3_766 . 71.83(11)
O6 Gd1 O1 . . 150.99(11)
O2 Gd1 O1 . . 51.34(10)
O5 Gd1 O1 . . 135.55(12)
O1 Gd1 N2 3_766 . 142.61(13)
O3 Gd1 N2 . . 78.84(13)
O4 Gd1 N2 3_766 . 139.25(13)
O6 Gd1 N2 . . 88.45(14)
O2 Gd1 N2 . . 73.88(13)
O5 Gd1 N2 . . 72.12(14)
O1 Gd1 N2 . . 120.31(13)
O1 Gd1 N1 3_766 . 148.94(12)
O3 Gd1 N1 . . 136.73(12)
O4 Gd1 N1 3_766 . 76.19(13)
O6 Gd1 N1 . . 75.55(13)
O2 Gd1 N1 . . 72.92(12)
O5 Gd1 N1 . . 110.92(13)
O1 Gd1 N1 . . 112.36(12)
N2 Gd1 N1 . . 63.16(14)
O1 Gd1 Gd1 3_766 3_766 38.20(8)
O3 Gd1 Gd1 . 3_766 66.76(8)
O4 Gd1 Gd1 3_766 3_766 70.30(8)
O6 Gd1 Gd1 . 3_766 121.98(9)
O2 Gd1 Gd1 . 3_766 85.67(8)
O5 Gd1 Gd1 . 3_766 108.19(9)
O1 Gd1 Gd1 . 3_766 34.72(7)
N2 Gd1 Gd1 . 3_766 143.12(10)
N1 Gd1 Gd1 . 3_766 139.16(10)
C37 N1 C41 . . 117.3(5)
C37 N1 Gd1 . . 123.7(4)
C41 N1 Gd1 . . 119.0(3)
C46 N2 C42 . . 118.1(5)
C46 N2 Gd1 . . 120.2(4)
C42 N2 Gd1 . . 121.7(4)
C49 N3 C51 . . 120.8(9)
C49 N3 C50 . . 120.4(8)
C51 N3 C50 . . 118.8(8)
C1 O1 Gd1 . 3_766 155.1(3)
C1 O1 Gd1 . . 90.3(3)
Gd1 O1 Gd1 3_766 . 107.08(13)
C1 O2 Gd1 . . 94.9(3)
C13 O3 Gd1 . . 138.8(3)
C13 O4 Gd1 . 3_766 134.1(3)
C25 O5 Gd1 . . 91.5(4)
C25 O6 Gd1 . . 93.1(4)
O2 C1 O1 . . 121.3(5)
O2 C1 C2 . . 122.2(5)
O1 C1 C2 . . 116.5(5)
C3 C2 C1 . . 115.7(5)
C3 C2 H2A . . 108.4
C1 C2 H2A . . 108.4
C3 C2 H2B . . 108.4
C1 C2 H2B . . 108.4
H2A C2 H2B . . 107.4
C4 C3 C8 . . 118.6(6)
C4 C3 C2 . . 119.4(6)
C8 C3 C2 . . 122.0(6)
C3 C4 C5 . . 121.9(7)
C3 C4 H4 . . 119.0
C5 C4 H4 . . 119.0
C6 C5 C4 . . 119.9(7)
C6 C5 H5 . . 120.1
C4 C5 H5 . . 120.1
C5 C6 C7 . . 120.9(7)
C5 C6 H6 . . 119.5
C7 C6 H6 . . 119.5
C6 C7 C12 . . 121.9(7)
C6 C7 C8 . . 119.2(7)
C12 C7 C8 . . 118.9(8)
C9 C8 C3 . . 122.6(6)
C9 C8 C7 . . 118.0(7)
C3 C8 C7 . . 119.4(7)
C10 C9 C8 . . 122.0(7)
C10 C9 H9 . . 119.0
C8 C9 H9 . . 119.0
C9 C10 C11 . . 119.3(9)
C9 C10 H10 . . 120.3
C11 C10 H10 . . 120.3
C12 C11 C10 . . 120.7(9)
C12 C11 H11 . . 119.6
C10 C11 H11 . . 119.6
C11 C12 C7 . . 121.0(8)
C11 C12 H12 . . 119.5
C7 C12 H12 . . 119.5
O3 C13 O4 . . 125.9(5)
O3 C13 C14 . . 116.3(5)
O4 C13 C14 . . 117.7(5)
C15 C14 C13 . . 116.9(5)
C15 C14 H14A . . 108.1
C13 C14 H14A . . 108.1
C15 C14 H14B . . 108.1
C13 C14 H14B . . 108.1
H14A C14 H14B . . 107.3
C16 C15 C20 . . 117.9(6)
C16 C15 C14 . . 120.2(6)
C20 C15 C14 . . 121.8(5)
C15 C16 C17 . . 122.4(7)
C15 C16 H16 . . 118.8
C17 C16 H16 . . 118.8
C18 C17 C16 . . 119.9(8)
C18 C17 H17 . . 120.1
C16 C17 H17 . . 120.1
C17 C18 C19 . . 121.7(8)
C17 C18 H18 . . 119.2
C19 C18 H18 . . 119.2
C24 C19 C18 . . 122.6(8)
C24 C19 C20 . . 119.3(8)
C18 C19 C20 . . 118.1(8)
C21 C20 C15 . . 122.4(6)
C21 C20 C19 . . 117.6(7)
C15 C20 C19 . . 120.0(7)
C22 C21 C20 . . 120.6(7)
C22 C21 H21 . . 119.7
C20 C21 H21 . . 119.7
C21 C22 C23 . . 122.0(8)
C21 C22 H22 . . 119.0
C23 C22 H22 . . 119.0
C24 C23 C22 . . 119.3(9)
C24 C23 H23 . . 120.3
C22 C23 H23 . . 120.3
C23 C24 C19 . . 121.1(9)
C23 C24 H24 . . 119.5
C19 C24 H24 . . 119.5
O5 C25 O6 . . 122.4(6)
O5 C25 C26 . . 117.4(6)
O6 C25 C26 . . 120.2(6)
C27 C26 C25 . . 112.3(5)
C27 C26 H26A . . 109.1
C25 C26 H26A . . 109.1
C27 C26 H26B . . 109.1
C25 C26 H26B . . 109.1
H26A C26 H26B . . 107.9
C28 C27 C32 . . 118.1(8)
C28 C27 C26 . . 123.2(8)
C32 C27 C26 . . 118.7(7)
C27 C28 C29 . . 122.1(10)
C27 C28 H28 . . 119.0
C29 C28 H28 . . 119.0
C30 C29 C28 . . 120.6(12)
C30 C29 H29 . . 119.7
C28 C29 H29 . . 119.7
C29 C30 C31 . . 120.3(12)
C29 C30 H30 . . 119.8
C31 C30 H30 . . 119.8
C30 C31 C36 . . 120.5(12)
C30 C31 C32 . . 119.4(10)
C36 C31 C32 . . 120.1(11)
C33 C32 C31 . . 118.1(9)
C33 C32 C27 . . 122.4(7)
C31 C32 C27 . . 119.5(9)
C34 C33 C32 . . 120.9(9)
C34 C33 H33 . . 119.6
C32 C33 H33 . . 119.6
C33 C34 C35 . . 118.6(11)
C33 C34 H34 . . 120.7
C35 C34 H34 . . 120.7
C36 C35 C34 . . 123.8(15)
C36 C35 H35 . . 118.1
C34 C35 H35 . . 118.1
C35 C36 C31 . . 118.6(14)
C35 C36 H36 . . 120.7
C31 C36 H36 . . 120.7
N1 C37 C38 . . 123.0(6)
N1 C37 H37 . . 118.5
C38 C37 H37 . . 118.5
C39 C38 C37 . . 119.4(6)
C39 C38 H38 . . 120.3
C37 C38 H38 . . 120.3
C38 C39 C40 . . 120.3(6)
C38 C39 H39 . . 119.9
C40 C39 H39 . . 119.9
C39 C40 C41 . . 117.2(6)
C39 C40 C47 . . 123.4(6)
C41 C40 C47 . . 119.4(6)
N1 C41 C40 . . 122.8(5)
N1 C41 C42 . . 118.3(5)
C40 C41 C42 . . 118.9(5)
N2 C42 C43 . . 122.0(6)
N2 C42 C41 . . 117.8(5)
C43 C42 C41 . . 120.3(5)
C44 C43 C42 . . 117.9(6)
C44 C43 C48 . . 123.7(7)
C42 C43 C48 . . 118.4(6)
C45 C44 C43 . . 120.6(6)
C45 C44 H44 . . 119.7
C43 C44 H44 . . 119.7
C44 C45 C46 . . 118.3(7)
C44 C45 H45 . . 120.8
C46 C45 H45 . . 120.8
N2 C46 C45 . . 123.2(6)
N2 C46 H46 . . 118.4
C45 C46 H46 . . 118.4
C48 C47 C40 . . 121.4(6)
C48 C47 H47 . . 119.3
C40 C47 H47 . . 119.3
C47 C48 C43 . . 121.6(7)
C47 C48 H48 . . 119.2
C43 C48 H48 . . 119.2
O7 C49 N3 . . 122.6(11)
O7 C49 H49 . . 118.7
N3 C49 H49 . . 118.7
N3 C50 H50A . . 109.5
N3 C50 H50B . . 109.5
H50A C50 H50B . . 109.5
N3 C50 H50C . . 109.5
H50A C50 H50C . . 109.5
H50B C50 H50C . . 109.5
N3 C51 H51A . . 109.5
N3 C51 H51B . . 109.5
H51A C51 H51B . . 109.5
N3 C51 H51C . . 109.5
H51A C51 H51C . . 109.5
H51B C51 H51C . . 109.5
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 O1 3_766 2.349(3) y
Gd1 O3 . 2.368(3) y
Gd1 O4 3_766 2.378(3) y
Gd1 O6 . 2.445(4) y
Gd1 O2 . 2.478(3) y
Gd1 O5 . 2.480(4) y
Gd1 O1 . 2.551(3) y
Gd1 N2 . 2.552(4) y
Gd1 N1 . 2.608(4) y
Gd1 Gd1 3_766 3.9431(7) n
N1 C37 . 1.322(6) ?
N1 C41 . 1.360(6) ?
N2 C46 . 1.323(6) ?
N2 C42 . 1.349(6) ?
N3 C49 . 1.308(10) ?
N3 C51 . 1.433(9) ?
N3 C50 . 1.442(9) ?
O1 C1 . 1.273(5) ?
O1 Gd1 3_766 2.349(3) ?
O2 C1 . 1.228(6) ?
O3 C13 . 1.250(5) ?
O4 C13 . 1.252(6) ?
O4 Gd1 3_766 2.378(3) ?
O5 C25 . 1.246(7) ?
O6 C25 . 1.250(7) ?
O7 C49 . 1.235(10) ?
C1 C2 . 1.508(7) ?
C2 C3 . 1.498(7) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.360(8) ?
C3 C8 . 1.414(8) ?
C4 C5 . 1.400(8) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.346(9) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.394(9) ?
C6 H6 . 0.9300 ?
C7 C12 . 1.393(9) ?
C7 C8 . 1.416(8) ?
C8 C9 . 1.400(8) ?
C9 C10 . 1.349(9) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.395(11) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.349(11) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.519(7) ?
C14 C15 . 1.492(7) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.373(8) ?
C15 C20 . 1.420(8) ?
C16 C17 . 1.391(9) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.345(10) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.404(10) ?
C18 H18 . 0.9300 ?
C19 C24 . 1.402(10) ?
C19 C20 . 1.427(8) ?
C20 C21 . 1.403(8) ?
C21 C22 . 1.350(9) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.385(10) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.352(10) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.533(7) ?
C26 C27 . 1.484(9) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.349(9) ?
C27 C32 . 1.424(10) ?
C28 C29 . 1.408(12) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.338(13) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.395(13) ?
C30 H30 . 0.9300 ?
C31 C36 . 1.411(15) ?
C31 C32 . 1.421(10) ?
C32 C33 . 1.400(10) ?
C33 C34 . 1.375(10) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.388(14) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.327(15) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 C38 . 1.397(8) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.351(8) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.378(8) ?
C39 H39 . 0.9300 ?
C40 C41 . 1.414(7) ?
C40 C47 . 1.426(8) ?
C41 C42 . 1.430(7) ?
C42 C43 . 1.408(7) ?
C43 C44 . 1.379(8) ?
C43 C48 . 1.440(9) ?
C44 C45 . 1.350(9) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.402(8) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C47 C48 . 1.325(9) ?
C47 H47 . 0.9300 ?
C48 H48 . 0.9300 ?
C49 H49 . 0.9300 ?
C50 H50A . 0.9600 ?
C50 H50B . 0.9600 ?
C50 H50C . 0.9600 ?
C51 H51A . 0.9600 ?
C51 H51B . 0.9600 ?
C51 H51C . 0.9600 ?
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
C50 H50A O6 2_656 0.96 2.54 3.379(9) 146.2
C47 H47 O2 3_666 0.93 2.46 3.319(7) 153.1
C6 H6 O7 4_575 0.93 2.55 3.436(10) 158.9
C51 H51C O7 . 0.96 2.30 2.713(13) 105.4
C46 H46 O3 . 0.93 2.45 3.057(7) 123.0
C37 H37 O4 3_766 0.93 2.37 3.027(7) 127.0
C21 H21 O5 . 0.93 2.59 3.412(8) 147.6
C18 H18 Cg1 2_745 0.93 2.88 3.66(2) 142.1
C39 H39 Cg2 3_666 0.93 2.99 3.858(18) 155.5
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Gd1 N1 C37 3_766 . 27.8(6)
O3 Gd1 N1 C37 . . -148.5(4)
O4 Gd1 N1 C37 3_766 . -2.8(4)
O6 Gd1 N1 C37 . . 84.4(4)
O2 Gd1 N1 C37 . . -99.7(4)
O5 Gd1 N1 C37 . . 124.3(4)
O1 Gd1 N1 C37 . . -66.1(4)
N2 Gd1 N1 C37 . . -179.9(5)
Gd1 Gd1 N1 C37 3_766 . -38.1(5)
O1 Gd1 N1 C41 3_766 . -154.6(3)
O3 Gd1 N1 C41 . . 29.1(5)
O4 Gd1 N1 C41 3_766 . 174.9(4)
O6 Gd1 N1 C41 . . -97.9(4)
O2 Gd1 N1 C41 . . 78.0(4)
O5 Gd1 N1 C41 . . -58.1(4)
O1 Gd1 N1 C41 . . 111.6(4)
N2 Gd1 N1 C41 . . -2.2(3)
Gd1 Gd1 N1 C41 3_766 . 139.5(3)
O1 Gd1 N2 C46 3_766 . -23.8(6)
O3 Gd1 N2 C46 . . 20.8(5)
O4 Gd1 N2 C46 3_766 . 175.2(4)
O6 Gd1 N2 C46 . . -105.9(5)
O2 Gd1 N2 C46 . . 100.8(5)
O5 Gd1 N2 C46 . . -54.8(5)
O1 Gd1 N2 C46 . . 78.1(5)
N1 Gd1 N2 C46 . . 179.5(5)
Gd1 Gd1 N2 C46 3_766 . 41.9(6)
O1 Gd1 N2 C42 3_766 . 160.1(4)
O3 Gd1 N2 C42 . . -155.3(4)
O4 Gd1 N2 C42 3_766 . -0.9(5)
O6 Gd1 N2 C42 . . 77.9(4)
O2 Gd1 N2 C42 . . -75.3(4)
O5 Gd1 N2 C42 . . 129.1(4)
O1 Gd1 N2 C42 . . -98.1(4)
N1 Gd1 N2 C42 . . 3.4(4)
Gd1 Gd1 N2 C42 3_766 . -134.2(4)
O1 Gd1 O1 C1 3_766 . 162.0(3)
O3 Gd1 O1 C1 . . 82.6(3)
O4 Gd1 O1 C1 3_766 . -116.6(3)
O6 Gd1 O1 C1 . . -151.3(3)
O2 Gd1 O1 C1 . . -8.0(3)
O5 Gd1 O1 C1 . . 115.5(3)
N2 Gd1 O1 C1 . . 20.4(3)
N1 Gd1 O1 C1 . . -50.6(3)
Gd1 Gd1 O1 C1 3_766 . 162.0(3)
O1 Gd1 O1 Gd1 3_766 3_766 0.0
O3 Gd1 O1 Gd1 . 3_766 -79.35(13)
O4 Gd1 O1 Gd1 3_766 3_766 81.41(13)
O6 Gd1 O1 Gd1 . 3_766 46.7(3)
O2 Gd1 O1 Gd1 . 3_766 -169.97(18)
O5 Gd1 O1 Gd1 . 3_766 -46.5(2)
N2 Gd1 O1 Gd1 . 3_766 -141.55(14)
N1 Gd1 O1 Gd1 . 3_766 147.41(13)
O1 Gd1 O2 C1 3_766 . -3.2(3)
O3 Gd1 O2 C1 . . -64.5(3)
O4 Gd1 O2 C1 3_766 . 72.7(3)
O6 Gd1 O2 C1 . . 155.0(3)
O5 Gd1 O2 C1 . . -110.1(3)
O1 Gd1 O2 C1 . . 8.3(3)
N2 Gd1 O2 C1 . . -146.3(3)
N1 Gd1 O2 C1 . . 147.4(3)
Gd1 Gd1 O2 C1 3_766 . 2.6(3)
O1 Gd1 O3 C13 3_766 . -17.2(5)
O4 Gd1 O3 C13 3_766 . 33.2(6)
O6 Gd1 O3 C13 . . -91.0(6)
O2 Gd1 O3 C13 . . 113.3(6)
O5 Gd1 O3 C13 . . -96.4(6)
O1 Gd1 O3 C13 . . 60.2(5)
N2 Gd1 O3 C13 . . -170.9(6)
N1 Gd1 O3 C13 . . 160.8(5)
Gd1 Gd1 O3 C13 3_766 . 22.6(5)
O1 Gd1 O5 C25 3_766 . 99.7(3)
O3 Gd1 O5 C25 . . 177.3(4)
O4 Gd1 O5 C25 3_766 . 40.6(4)
O6 Gd1 O5 C25 . . 2.9(3)
O2 Gd1 O5 C25 . . -135.9(3)
O1 Gd1 O5 C25 . . 145.4(3)
N2 Gd1 O5 C25 . . -99.2(4)
N1 Gd1 O5 C25 . . -48.4(4)
Gd1 Gd1 O5 C25 3_766 . 119.6(3)
O1 Gd1 O6 C25 3_766 . -77.2(3)
O3 Gd1 O6 C25 . . -9.4(4)
O4 Gd1 O6 C25 3_766 . -154.4(3)
O2 Gd1 O6 C25 . . 120.9(4)
O5 Gd1 O6 C25 . . -2.9(3)
O1 Gd1 O6 C25 . . -121.4(4)
N2 Gd1 O6 C25 . . 65.7(3)
N1 Gd1 O6 C25 . . 128.4(3)
Gd1 Gd1 O6 C25 3_766 . -92.2(3)
Gd1 O2 C1 O1 . . -15.4(5)
Gd1 O2 C1 C2 . . 162.3(5)
Gd1 O1 C1 O2 3_766 . 150.2(6)
Gd1 O1 C1 O2 . . 14.9(5)
Gd1 O1 C1 C2 3_766 . -27.7(11)
Gd1 O1 C1 C2 . . -163.0(4)
O2 C1 C2 C3 . . -3.5(8)
O1 C1 C2 C3 . . 174.3(5)
C1 C2 C3 C4 . . 110.7(6)
C1 C2 C3 C8 . . -70.7(7)
C8 C3 C4 C5 . . 0.1(9)
C2 C3 C4 C5 . . 178.8(6)
C3 C4 C5 C6 . . 0.6(11)
C4 C5 C6 C7 . . -1.5(11)
C5 C6 C7 C12 . . -179.3(7)
C5 C6 C7 C8 . . 1.7(11)
C4 C3 C8 C9 . . 179.6(6)
C2 C3 C8 C9 . . 0.9(9)
C4 C3 C8 C7 . . 0.1(8)
C2 C3 C8 C7 . . -178.6(5)
C6 C7 C8 C9 . . 179.5(6)
C12 C7 C8 C9 . . 0.5(9)
C6 C7 C8 C3 . . -0.9(9)
C12 C7 C8 C3 . . -180.0(6)
C3 C8 C9 C10 . . 179.9(7)
C7 C8 C9 C10 . . -0.6(10)
C8 C9 C10 C11 . . 0.1(13)
C9 C10 C11 C12 . . 0.4(15)
C10 C11 C12 C7 . . -0.5(15)
C6 C7 C12 C11 . . -178.9(8)
C8 C7 C12 C11 . . 0.1(12)
Gd1 O3 C13 O4 . . -29.4(9)
Gd1 O3 C13 C14 . . 152.4(4)
Gd1 O4 C13 O3 3_766 . 9.6(8)
Gd1 O4 C13 C14 3_766 . -172.3(3)
O3 C13 C14 C15 . . -139.9(5)
O4 C13 C14 C15 . . 41.9(8)
C13 C14 C15 C16 . . -120.2(6)
C13 C14 C15 C20 . . 63.7(8)
C20 C15 C16 C17 . . -1.4(10)
C14 C15 C16 C17 . . -177.7(6)
C15 C16 C17 C18 . . 1.5(12)
C16 C17 C18 C19 . . 0.6(13)
C17 C18 C19 C24 . . 175.9(8)
C17 C18 C19 C20 . . -2.4(11)
C16 C15 C20 C21 . . -177.3(6)
C14 C15 C20 C21 . . -1.1(9)
C16 C15 C20 C19 . . -0.5(9)
C14 C15 C20 C19 . . 175.7(5)
C24 C19 C20 C21 . . 1.0(9)
C18 C19 C20 C21 . . 179.3(6)
C24 C19 C20 C15 . . -176.0(6)
C18 C19 C20 C15 . . 2.4(9)
C15 C20 C21 C22 . . 176.0(6)
C19 C20 C21 C22 . . -0.9(10)
C20 C21 C22 C23 . . 0.1(12)
C21 C22 C23 C24 . . 0.7(13)
C22 C23 C24 C19 . . -0.6(14)
C18 C19 C24 C23 . . -178.5(8)
C20 C19 C24 C23 . . -0.2(12)
Gd1 O5 C25 O6 . . -5.3(6)
Gd1 O5 C25 C26 . . 173.5(5)
Gd1 O6 C25 O5 . . 5.4(6)
Gd1 O6 C25 C26 . . -173.4(5)
O5 C25 C26 C27 . . -51.9(8)
O6 C25 C26 C27 . . 126.9(7)
C25 C26 C27 C28 . . 106.7(7)
C25 C26 C27 C32 . . -70.7(8)
C32 C27 C28 C29 . . 0.6(11)
C26 C27 C28 C29 . . -176.9(7)
C27 C28 C29 C30 . . 1.4(15)
C28 C29 C30 C31 . . -2.1(17)
C29 C30 C31 C36 . . 179.3(10)
C29 C30 C31 C32 . . 0.8(15)
C30 C31 C32 C33 . . 179.7(8)
C36 C31 C32 C33 . . 1.3(12)
C30 C31 C32 C27 . . 1.1(11)
C36 C31 C32 C27 . . -177.3(8)
C28 C27 C32 C33 . . 179.7(7)
C26 C27 C32 C33 . . -2.7(10)
C28 C27 C32 C31 . . -1.8(10)
C26 C27 C32 C31 . . 175.8(6)
C31 C32 C33 C34 . . -0.2(11)
C27 C32 C33 C34 . . 178.4(7)
C32 C33 C34 C35 . . -0.9(13)
C33 C34 C35 C36 . . 0.9(18)
C34 C35 C36 C31 . . 0(2)
C30 C31 C36 C35 . . -179.7(11)
C32 C31 C36 C35 . . -1.3(17)
C41 N1 C37 C38 . . 0.7(9)
Gd1 N1 C37 C38 . . 178.4(5)
N1 C37 C38 C39 . . -1.0(10)
C37 C38 C39 C40 . . 1.1(10)
C38 C39 C40 C41 . . -0.8(9)
C38 C39 C40 C47 . . -179.4(6)
C37 N1 C41 C40 . . -0.4(8)
Gd1 N1 C41 C40 . . -178.2(4)
C37 N1 C41 C42 . . 179.0(5)
Gd1 N1 C41 C42 . . 1.2(6)
C39 C40 C41 N1 . . 0.4(9)
C47 C40 C41 N1 . . 179.1(5)
C39 C40 C41 C42 . . -179.0(5)
C47 C40 C41 C42 . . -0.3(8)
C46 N2 C42 C43 . . 0.7(9)
Gd1 N2 C42 C43 . . 176.9(4)
C46 N2 C42 C41 . . 179.6(5)
Gd1 N2 C42 C41 . . -4.2(7)
N1 C41 C42 N2 . . 1.9(7)
C40 C41 C42 N2 . . -178.7(5)
N1 C41 C42 C43 . . -179.2(5)
C40 C41 C42 C43 . . 0.2(8)
N2 C42 C43 C44 . . -1.1(9)
C41 C42 C43 C44 . . -180.0(6)
N2 C42 C43 C48 . . 178.9(6)
C41 C42 C43 C48 . . 0.1(9)
C42 C43 C44 C45 . . 0.8(11)
C48 C43 C44 C45 . . -179.2(7)
C43 C44 C45 C46 . . -0.1(12)
C42 N2 C46 C45 . . 0.0(10)
Gd1 N2 C46 C45 . . -176.3(5)
C44 C45 C46 N2 . . -0.3(12)
C39 C40 C47 C48 . . 178.7(7)
C41 C40 C47 C48 . . 0.1(10)
C40 C47 C48 C43 . . 0.2(11)
C44 C43 C48 C47 . . 179.7(7)
C42 C43 C48 C47 . . -0.3(10)
C51 N3 C49 O7 . . -2.7(14)
C50 N3 C49 O7 . . 179.8(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139073044
