#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:58:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180204 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/98/7109856.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_7109856
loop_
_publ_author_name
'Ross McLellan'
'Maria A. Palacios'
'Christine M. Beavers'
'Simon J. Teat'
'Euan K. Brechin'
'Scott J. Dalgarno'
_publ_section_title
;
 A bis-phenolate for the construction of linear lanthanide trimers
;
_journal_name_full               Chem.Commun.
_journal_page_first              9552
_journal_paper_doi               10.1039/c3cc44996c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C26.44 H34.38 Gd0.75 N1.06 O5.38'
_chemical_formula_weight         570.99
_chemical_name_common            ROM2219
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           48
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2bc'
_symmetry_space_group_name_H-M   'P n n n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9607(9)
_cell_length_b                   17.0196(10)
_cell_length_c                   19.2424(11)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.56
_cell_measurement_theta_min      2.99
_cell_volume                     5227.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73454
_diffrn_reflns_theta_full        33.61
_diffrn_reflns_theta_max         33.61
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.7585
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Madison, WI'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.102
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         7930
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+9.2143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                5162
_reflns_number_total             7930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44996c.txt
_cod_data_source_block           rom2219
_cod_original_sg_symbol_H-M      Pnnn
_cod_database_code               7109856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.2500 0.031251(13) 0.2500 0.02058(8) Uani 1 2 d S . .
Gd2 Gd 0.2500 0.2500 0.2500 0.01836(8) Uani 1 4 d S . .
O1 O 0.30117(15) 0.36271(13) 0.30775(13) 0.0215(5) Uani 1 1 d . . .
O2 O 0.36028(14) 0.20730(14) 0.32456(13) 0.0233(5) Uani 1 1 d . . .
O3 O 0.35896(14) 0.06473(14) 0.33010(13) 0.0242(5) Uani 1 1 d . . .
O4 O 0.29079(16) -0.08761(16) 0.31735(16) 0.0332(6) Uani 1 1 d . . .
O5 O 0.12807(18) -0.02453(19) 0.30819(17) 0.0406(5) Uani 1 1 d D . .
O6 O 0.2033(9) -0.2187(7) 0.2911(7) 0.056(3) Uani 0.25 1 d P . .
N1 N -0.0091(4) -0.0504(4) 0.3103(3) 0.0406(5) Uani 0.67 1 d PD A 1
N2 N 0.0117(6) -0.0939(8) 0.3063(7) 0.0406(5) Uani 0.33 1 d PD B 2
N3 N 0.7500 0.4090(11) 0.2500 0.039(3) Uani 0.06 1 d PD C 1
C1 C 0.3246(2) 0.35527(19) 0.37817(19) 0.0209(7) Uani 1 1 d . . .
H1A H 0.2822 0.3231 0.4027 0.025 Uiso 1 1 calc R . .
H1B H 0.3252 0.4080 0.3999 0.025 Uiso 1 1 calc R . .
C2 C 0.4095(2) 0.3178(2) 0.38701(18) 0.0211(6) Uani 1 1 d . . .
C3 C 0.4735(2) 0.35365(19) 0.4249(2) 0.0235(7) Uani 1 1 d . . .
H3 H 0.4636 0.4035 0.4456 0.028 Uiso 1 1 calc R . .
C4 C 0.5521(2) 0.3180(2) 0.43315(19) 0.0242(7) Uani 1 1 d . . .
C5 C 0.5655(2) 0.2469(2) 0.3985(2) 0.0245(7) Uani 1 1 d . . .
H5 H 0.6191 0.2231 0.4018 0.029 Uiso 1 1 calc R . .
C6 C 0.5039(2) 0.2095(2) 0.35950(19) 0.0229(7) Uani 1 1 d . . .
C7 C 0.4244(2) 0.2446(2) 0.35665(18) 0.0214(6) Uani 1 1 d . . .
C8 C 0.5234(2) 0.1364(2) 0.3171(2) 0.0252(7) Uani 1 1 d . . .
H8A H 0.4901 0.1390 0.2738 0.030 Uiso 1 1 calc R . .
H8B H 0.5832 0.1387 0.3036 0.030 Uiso 1 1 calc R . .
C9 C 0.5078(2) 0.0570(2) 0.35008(19) 0.0232(7) Uani 1 1 d . . .
C10 C 0.5741(2) 0.0112(2) 0.3733(2) 0.0252(7) Uani 1 1 d . . .
H10 H 0.6290 0.0326 0.3711 0.030 Uiso 1 1 calc R . .
C11 C 0.5646(2) -0.0648(2) 0.3997(2) 0.0273(7) Uani 1 1 d . . .
C12 C 0.4839(2) -0.0941(2) 0.4027(2) 0.0284(8) Uani 1 1 d . . .
H12 H 0.4750 -0.1456 0.4204 0.034 Uiso 1 1 calc R . .
C13 C 0.4155(2) -0.0505(2) 0.3807(2) 0.0269(7) Uani 1 1 d . . .
C14 C 0.4266(2) 0.0250(2) 0.35340(19) 0.0230(7) Uani 1 1 d . . .
C15 C 0.3282(2) -0.0828(2) 0.3844(2) 0.0308(8) Uani 1 1 d . . .
H15A H 0.3298 -0.1358 0.4055 0.037 Uiso 1 1 calc R . .
H15B H 0.2936 -0.0487 0.4145 0.037 Uiso 1 1 calc R . .
C16 C 0.6214(2) 0.3533(2) 0.4782(2) 0.0279(8) Uani 1 1 d . . .
C17 C 0.5966(2) 0.4331(2) 0.5085(2) 0.0328(9) Uani 1 1 d . . .
H17A H 0.5884 0.4709 0.4707 0.049 Uiso 1 1 calc R . .
H17B H 0.6411 0.4519 0.5395 0.049 Uiso 1 1 calc R . .
H17C H 0.5444 0.4276 0.5349 0.049 Uiso 1 1 calc R . .
C18 C 0.7020(2) 0.3635(2) 0.4361(2) 0.0327(9) Uani 1 1 d . . .
H18A H 0.6923 0.4010 0.3982 0.049 Uiso 1 1 calc R . .
H18B H 0.7189 0.3127 0.4166 0.049 Uiso 1 1 calc R . .
H18C H 0.7466 0.3834 0.4664 0.049 Uiso 1 1 calc R . .
C19 C 0.6389(2) 0.2967(2) 0.5381(2) 0.0346(9) Uani 1 1 d . . .
H19A H 0.6824 0.3188 0.5683 0.052 Uiso 1 1 calc R . .
H19B H 0.6580 0.2462 0.5195 0.052 Uiso 1 1 calc R . .
H19C H 0.5874 0.2887 0.5650 0.052 Uiso 1 1 calc R . .
C20 C 0.6414(2) -0.1140(2) 0.4211(2) 0.0312(8) Uani 1 1 d . . .
C21 C 0.6938(4) -0.0698(3) 0.4730(3) 0.0611(16) Uani 1 1 d . . .
H21A H 0.6616 -0.0621 0.5158 0.092 Uiso 1 1 calc R . .
H21B H 0.7094 -0.0186 0.4537 0.092 Uiso 1 1 calc R . .
H21C H 0.7446 -0.0999 0.4834 0.092 Uiso 1 1 calc R . .
C22 C 0.6953(3) -0.1302(4) 0.3563(3) 0.0590(15) Uani 1 1 d . . .
H22A H 0.7494 -0.1521 0.3705 0.089 Uiso 1 1 calc R . .
H22B H 0.7045 -0.0810 0.3309 0.089 Uiso 1 1 calc R . .
H22C H 0.6664 -0.1678 0.3261 0.089 Uiso 1 1 calc R . .
C23 C 0.6180(3) -0.1920(3) 0.4537(4) 0.0620(16) Uani 1 1 d . . .
H23A H 0.6686 -0.2177 0.4717 0.093 Uiso 1 1 calc R . .
H23B H 0.5918 -0.2258 0.4186 0.093 Uiso 1 1 calc R . .
H23C H 0.5786 -0.1831 0.4919 0.093 Uiso 1 1 calc R . .
C24 C 0.0573(4) -0.0051(4) 0.3101(4) 0.0406(5) Uani 0.67 1 d PD A 1
H24 H 0.0472 0.0498 0.3117 0.049 Uiso 0.67 1 calc PR A 1
C25 C -0.0024(4) -0.1326(5) 0.3017(4) 0.0406(5) Uani 0.67 1 d PD A 1
H25A H 0.0560 -0.1486 0.3084 0.061 Uiso 0.67 1 calc PR A 1
H25B H -0.0206 -0.1470 0.2548 0.061 Uiso 0.67 1 calc PR A 1
H25C H -0.0379 -0.1591 0.3360 0.061 Uiso 0.67 1 calc PR A 1
C26 C -0.0927(4) -0.0156(4) 0.3124(4) 0.0406(5) Uani 0.67 1 d PD A 1
H26A H -0.0878 0.0416 0.3170 0.061 Uiso 0.67 1 calc PR A 1
H26B H -0.1236 -0.0367 0.3523 0.061 Uiso 0.67 1 calc PR A 1
H26C H -0.1226 -0.0283 0.2694 0.061 Uiso 0.67 1 calc PR A 1
C27 C 0.0920(7) -0.0820(8) 0.3035(7) 0.0406(5) Uani 0.33 1 d PD B 2
H27 H 0.1253 -0.1276 0.2965 0.049 Uiso 0.33 1 calc PR B 2
C28 C -0.0153(8) -0.1776(8) 0.2944(8) 0.0406(5) Uani 0.33 1 d PD B 2
H28A H 0.0340 -0.2100 0.2839 0.061 Uiso 0.33 1 calc PR B 2
H28B H -0.0545 -0.1797 0.2553 0.061 Uiso 0.33 1 calc PR B 2
H28C H -0.0428 -0.1977 0.3363 0.061 Uiso 0.33 1 calc PR B 2
C29 C -0.0501(9) -0.0371(8) 0.3150(8) 0.0406(5) Uani 0.33 1 d PD B 2
H29A H -0.0290 0.0048 0.3452 0.061 Uiso 0.33 1 calc PR B 2
H29B H -0.0997 -0.0611 0.3363 0.061 Uiso 0.33 1 calc PR B 2
H29C H -0.0653 -0.0150 0.2697 0.061 Uiso 0.33 1 calc PR B 2
C30 C 0.7500 0.2500 0.2500 0.039(3) Uani 0.50 4 d SPD . 1
C32 C 0.2500 -0.2500 0.2500 0.056(3) Uani 1 4 d S . .
C31 C 0.7500 0.3395(8) 0.2500 0.039(3) Uani 0.06 1 d PD C 1
O7 O 0.7500 0.3602(10) 0.2500 0.039(3) Uani 0.13 1 d P D 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Gd1 O1 74.77(12) 2 3
O1 Gd1 O3 75.94(9) 2 .
O1 Gd1 O3 82.22(9) 3 .
O1 Gd1 O3 82.22(9) 2 4
O1 Gd1 O3 75.94(9) 3 4
O3 Gd1 O3 152.45(12) . 4
O1 Gd1 O5 78.32(10) 2 .
O1 Gd1 O5 145.21(10) 3 .
O3 Gd1 O5 112.15(10) . .
O3 Gd1 O5 78.95(10) 4 .
O1 Gd1 O5 145.21(10) 2 4
O1 Gd1 O5 78.32(10) 3 4
O3 Gd1 O5 78.95(10) . 4
O3 Gd1 O5 112.16(10) 4 4
O5 Gd1 O5 134.16(15) . 4
O1 Gd1 O4 119.02(10) 2 .
O1 Gd1 O4 143.75(9) 3 .
O3 Gd1 O4 70.61(9) . .
O3 Gd1 O4 135.97(9) 4 .
O5 Gd1 O4 69.71(10) . .
O5 Gd1 O4 73.37(10) 4 .
O1 Gd1 O4 143.75(9) 2 4
O1 Gd1 O4 119.02(10) 3 4
O3 Gd1 O4 135.98(8) . 4
O3 Gd1 O4 70.61(9) 4 4
O5 Gd1 O4 73.37(10) . 4
O5 Gd1 O4 69.71(10) 4 4
O4 Gd1 O4 71.28(14) . 4
O1 Gd2 O1 71.43(12) 3 2
O1 Gd2 O1 123.89(12) 3 4
O1 Gd2 O1 139.55(11) 2 4
O1 Gd2 O1 139.55(11) 3 .
O1 Gd2 O1 123.89(12) 2 .
O1 Gd2 O1 71.43(12) 4 .
O1 Gd2 O2 77.31(8) 3 .
O1 Gd2 O2 74.02(8) 2 .
O1 Gd2 O2 141.79(8) 4 .
O1 Gd2 O2 73.10(8) . .
O1 Gd2 O2 74.02(8) 3 4
O1 Gd2 O2 77.31(8) 2 4
O1 Gd2 O2 73.10(8) 4 4
O1 Gd2 O2 141.79(8) . 4
O2 Gd2 O2 144.51(11) . 4
O1 Gd2 O2 73.10(8) 3 3
O1 Gd2 O2 141.79(8) 2 3
O1 Gd2 O2 74.02(8) 4 3
O1 Gd2 O2 77.31(8) . 3
O2 Gd2 O2 84.84(12) . 3
O2 Gd2 O2 106.01(12) 4 3
O1 Gd2 O2 141.79(8) 3 2
O1 Gd2 O2 73.10(8) 2 2
O1 Gd2 O2 77.31(8) 4 2
O1 Gd2 O2 74.02(8) . 2
O2 Gd2 O2 106.01(12) . 2
O2 Gd2 O2 84.84(12) 4 2
O2 Gd2 O2 144.51(11) 3 2
O1 Gd2 Gd1 144.29(6) 3 2
O1 Gd2 Gd1 144.29(6) 2 2
O1 Gd2 Gd1 35.71(6) 4 2
O1 Gd2 Gd1 35.71(6) . 2
O2 Gd2 Gd1 107.75(6) . 2
O2 Gd2 Gd1 107.75(6) 4 2
O2 Gd2 Gd1 72.25(6) 3 2
O2 Gd2 Gd1 72.25(6) 2 2
C1 O1 Gd1 129.51(19) . 2
C1 O1 Gd2 118.05(19) . .
Gd1 O1 Gd2 106.90(10) 2 .
C7 O2 Gd2 133.6(2) . .
C14 O3 Gd1 132.5(2) . .
C15 O4 Gd1 122.3(2) . .
C27 O5 C24 76.0(8) . .
C27 O5 Gd1 134.6(7) . .
C24 O5 Gd1 132.2(4) . .
C24 N1 C25 121.3(7) . .
C24 N1 C26 120.1(6) . .
C25 N1 C26 118.3(5) . .
C27 N2 C29 126.6(14) . .
C27 N2 C28 115.1(12) . .
C29 N2 C28 118.2(11) . .
O1 C1 C2 112.6(3) . .
O1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
O1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
C7 C2 C3 118.9(3) . .
C7 C2 C1 118.9(3) . .
C3 C2 C1 122.1(3) . .
C2 C3 C4 121.6(3) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 117.2(3) . .
C5 C4 C16 120.0(3) . .
C3 C4 C16 122.8(3) . .
C6 C5 C4 123.1(3) . .
C6 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C5 C6 C7 117.7(3) . .
C5 C6 C8 121.4(3) . .
C7 C6 C8 120.8(3) . .
O2 C7 C2 118.7(3) . .
O2 C7 C6 120.1(3) . .
C2 C7 C6 121.2(3) . .
C9 C8 C6 118.2(3) . .
C9 C8 H8A 107.8 . .
C6 C8 H8A 107.8 . .
C9 C8 H8B 107.8 . .
C6 C8 H8B 107.8 . .
H8A C8 H8B 107.1 . .
C10 C9 C14 118.1(3) . .
C10 C9 C8 120.7(3) . .
C14 C9 C8 121.1(3) . .
C9 C10 C11 123.5(3) . .
C9 C10 H10 118.2 . .
C11 C10 H10 118.2 . .
C12 C11 C10 116.9(3) . .
C12 C11 C20 122.2(3) . .
C10 C11 C20 120.9(3) . .
C11 C12 C13 121.8(3) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C12 C13 C14 120.4(3) . .
C12 C13 C15 121.4(3) . .
C14 C13 C15 118.2(3) . .
O3 C14 C13 118.9(3) . .
O3 C14 C9 121.8(3) . .
C13 C14 C9 119.3(3) . .
O4 C15 C13 111.6(3) . .
O4 C15 H15A 109.3 . .
C13 C15 H15A 109.3 . .
O4 C15 H15B 109.3 . .
C13 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C4 C16 C19 108.1(3) . .
C4 C16 C18 110.7(3) . .
C19 C16 C18 108.5(3) . .
C4 C16 C17 112.2(3) . .
C19 C16 C17 108.6(4) . .
C18 C16 C17 108.6(3) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C23 107.5(4) . .
C21 C20 C22 108.5(4) . .
C23 C20 C22 108.4(4) . .
C21 C20 C11 110.4(4) . .
C23 C20 C11 113.0(3) . .
C22 C20 C11 108.9(3) . .
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 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O5 C24 N1 127.7(7) . .
O5 C24 H24 116.1 . .
N1 C24 H24 116.1 . .
O5 C27 N2 129.1(14) . .
O5 C27 H27 115.5 . .
N2 C27 H27 115.5 . .
N2 C28 H28A 109.5 . .
N2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N2 C29 H29A 109.5 . .
N2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C31 180.000(1) 2_655 .
O6 C32 O6 127.8(10) 3_545 2_545
O6 C32 O6 98.4(17) 3_545 4
O6 C32 O6 104.0(14) 2_545 4
O6 C32 O6 104.0(14) 3_545 .
O6 C32 O6 98.4(17) 2_545 .
O6 C32 O6 127.8(10) 4 .
N3 C31 C30 180.000(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.271(2) 2
Gd1 O1 2.271(2) 3
Gd1 O3 2.393(2) .
Gd1 O3 2.393(2) 4
Gd1 O5 2.438(3) .
Gd1 O5 2.438(3) 4
Gd1 O4 2.489(3) .
Gd1 O4 2.489(3) 4
Gd2 O1 2.363(2) 3
Gd2 O1 2.363(2) 2
Gd2 O1 2.363(2) 4
Gd2 O1 2.363(2) .
Gd2 O2 2.384(2) .
Gd2 O2 2.384(2) 4
Gd2 O2 2.384(2) 3
Gd2 O2 2.384(2) 2
Gd2 Gd1 3.7230(3) 2
O1 C1 1.411(4) .
O1 Gd1 2.271(2) 2
O2 C7 1.353(4) .
O3 C14 1.350(4) .
O4 C15 1.424(5) .
O5 C27 1.139(11) .
O5 C24 1.177(7) .
O6 C32 1.210(11) .
N1 C24 1.311(7) .
N1 C25 1.413(8) .
N1 C26 1.459(8) .
N2 C27 1.298(12) .
N2 C29 1.392(14) .
N2 C28 1.505(14) .
N3 C31 1.183(14) .
C1 C2 1.507(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.396(5) .
C2 C3 1.396(5) .
C3 C4 1.402(5) .
C3 H3 0.9500 .
C4 C5 1.397(5) .
C4 C16 1.528(5) .
C5 C6 1.390(5) .
C5 H5 0.9500 .
C6 C7 1.404(5) .
C6 C8 1.520(5) .
C8 C9 1.514(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.389(5) .
C9 C14 1.406(5) .
C10 C11 1.396(5) .
C10 H10 0.9500 .
C11 C12 1.383(5) .
C11 C20 1.542(5) .
C12 C13 1.386(5) .
C12 H12 0.9500 .
C13 C14 1.400(5) .
C13 C15 1.498(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C19 1.529(6) .
C16 C18 1.530(6) .
C16 C17 1.530(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.504(6) .
C20 C23 1.515(6) .
C20 C22 1.541(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.522(14) 2_655
C30 C31 1.522(14) .
C32 O6 1.210(11) 3_545
C32 O6 1.210(11) 2_545
C32 O6 1.210(11) 4
