#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306614.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_4306614
loop_
_publ_author_name
'Andrian P. Milanov'
'Roland A. Fischer'
'Anjana Devi'
_publ_contact_author
;
        Anjana Devi
        Department of Inorganic Chemistry II
        Ruhr-University Bochum
        Universitaetsstr. 150
        44801 Bochum
        Germany
;
_publ_contact_author_email       anjana.devi@ruhr-uni-bochum.de
_publ_contact_author_fax         '049 234 321-4174'
_publ_contact_author_phone       '049 234 32-24150'
_publ_section_title
;
Synthesis, Characterization, and Thermal Properties of Homoleptic
Rare-Earth Guanidinates: Promising Precursors for MOCVD and ALD of
Rare-Earth Oxide Thin Films
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11405
_journal_page_last               11416
_journal_paper_doi               10.1021/ic801432b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C33 H72 Gd N9'
_chemical_formula_weight         752.25
_chemical_name_common            'Gd(ⁱPrN)₂CNEt₂ (2b)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.313(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2187(14)
_cell_length_b                   13.1041(5)
_cell_length_c                   17.3788(8)
_cell_measurement_reflns_used    12966
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.567
_cell_volume                     4611.2(5)
_computing_cell_refinement       'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '1109 images at 1.0 deg. in ω and 20 sec.'
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.8101
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.065
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0560
_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)+(0.1070P)²+2.0865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                3014
_reflns_number_total             4062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801432b_si_001_5.cif
_cod_data_source_block           cvd255
_cod_original_cell_volume        4611.2(4)
_cod_database_code               4306614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.0000 0.24540(3) -0.2500 0.0423(2) Uani 1 2 d S . .
N1 N -0.0967(3) 0.3500(4) -0.3203(3) 0.0523(13) Uani 1 1 d . . .
N3 N -0.1670(3) 0.4077(4) -0.2562(4) 0.0597(15) Uani 1 1 d . . .
N2 N -0.0715(3) 0.3025(4) -0.1865(3) 0.0511(13) Uani 1 1 d . . .
N4 N -0.0377(2) 0.0830(3) -0.3177(3) 0.0452(12) Uani 1 1 d . . .
N5 N 0.0000 -0.0789(5) -0.2500 0.0549(19) Uani 1 2 d S . .
C1 C -0.1117(3) 0.3527(4) -0.2545(4) 0.0477(15) Uani 1 1 d . . .
C2 C 0.0000 0.0272(6) -0.2500 0.046(2) Uani 1 2 d S . .
C40 C -0.0984(3) 0.0418(5) -0.3830(4) 0.0519(16) Uani 1 1 d . . .
H40A H -0.0986 -0.0339 -0.3755 0.062 Uiso 1 1 calc R . .
C20 C -0.0935(4) 0.2641(5) -0.1227(5) 0.0580(18) Uani 1 1 d . . .
H20A H -0.1349 0.3007 -0.1298 0.070 Uiso 1 1 calc R . .
C10 C -0.1159(4) 0.4301(5) -0.3844(5) 0.0620(19) Uani 1 1 d . . .
H10A H -0.1521 0.4710 -0.3793 0.074 Uiso 1 1 calc R . .
C11 C -0.0578(4) 0.5024(6) -0.3713(5) 0.086(3) Uani 1 1 d . . .
H11A H -0.0415 0.5321 -0.3146 0.129 Uiso 1 1 calc R . .
H11B H -0.0728 0.5570 -0.4135 0.129 Uiso 1 1 calc R . .
H11C H -0.0222 0.4640 -0.3775 0.129 Uiso 1 1 calc R . .
C41 C -0.1591(4) 0.0869(5) -0.3737(5) 0.074(2) Uani 1 1 d . . .
H41A H -0.1570 0.0706 -0.3176 0.111 Uiso 1 1 calc R . .
H41B H -0.1995 0.0577 -0.4170 0.111 Uiso 1 1 calc R . .
H41C H -0.1596 0.1612 -0.3807 0.111 Uiso 1 1 calc R . .
C22 C -0.0411(5) 0.2879(8) -0.0363(5) 0.085(2) Uani 1 1 d . . .
H22A H -0.0330 0.3616 -0.0311 0.128 Uiso 1 1 calc R . .
H22B H -0.0002 0.2523 -0.0284 0.128 Uiso 1 1 calc R . .
H22C H -0.0560 0.2653 0.0067 0.128 Uiso 1 1 calc R . .
C12 C -0.1432(5) 0.3804(6) -0.4722(5) 0.091(3) Uani 1 1 d . . .
H12A H -0.1799 0.3349 -0.4781 0.137 Uiso 1 1 calc R . .
H12B H -0.1082 0.3411 -0.4790 0.137 Uiso 1 1 calc R . .
H12C H -0.1591 0.4336 -0.5156 0.137 Uiso 1 1 calc R . .
C42 C -0.0999(4) 0.0636(6) -0.4690(5) 0.080(2) Uani 1 1 d . . .
H42A H -0.0608 0.0337 -0.4728 0.120 Uiso 1 1 calc R . .
H42B H -0.1000 0.1376 -0.4774 0.120 Uiso 1 1 calc R . .
H42C H -0.1398 0.0338 -0.5126 0.120 Uiso 1 1 calc R . .
C30 C -0.2315(4) 0.3996(6) -0.3279(5) 0.072(2) Uani 1 1 d . . .
H30A H -0.2293 0.3476 -0.3680 0.087 Uiso 1 1 calc R . .
H30B H -0.2431 0.4658 -0.3578 0.087 Uiso 1 1 calc R . .
C31 C -0.2847(6) 0.3696(9) -0.2975(7) 0.120(4) Uani 1 1 d . . .
H31A H -0.3274 0.3639 -0.3462 0.180 Uiso 1 1 calc R . .
H31B H -0.2875 0.4219 -0.2589 0.180 Uiso 1 1 calc R . .
H31C H -0.2733 0.3039 -0.2682 0.180 Uiso 1 1 calc R . .
C32 C -0.1611(4) 0.4755(5) -0.1883(5) 0.070(2) Uani 1 1 d . . .
H32A H -0.1153 0.4718 -0.1444 0.084 Uiso 1 1 calc R . .
H32B H -0.1908 0.4513 -0.1626 0.084 Uiso 1 1 calc R . .
C33 C -0.1773(6) 0.5864(7) -0.2140(7) 0.117(4) Uani 1 1 d . . .
H33A H -0.1720 0.6271 -0.1643 0.175 Uiso 1 1 calc R . .
H33B H -0.2230 0.5915 -0.2562 0.175 Uiso 1 1 calc R . .
H33C H -0.1474 0.6120 -0.2381 0.175 Uiso 1 1 calc R . .
C50 C 0.0026(3) -0.1363(5) -0.3195(5) 0.069(2) Uani 1 1 d . . .
H50A H 0.0079 -0.0883 -0.3603 0.082 Uiso 1 1 calc R . .
H50B H -0.0399 -0.1726 -0.3489 0.082 Uiso 1 1 calc R . .
C51 C 0.0583(6) -0.2132(9) -0.2920(7) 0.117(4) Uani 1 1 d . . .
H51A H 0.0574 -0.2501 -0.3415 0.175 Uiso 1 1 calc R . .
H51B H 0.0530 -0.2616 -0.2523 0.175 Uiso 1 1 calc R . .
H51C H 0.1006 -0.1776 -0.2645 0.175 Uiso 1 1 calc R . .
C21 C -0.1081(5) 0.1519(5) -0.1345(5) 0.081(3) Uani 1 1 d . . .
H21A H -0.1423 0.1395 -0.1913 0.122 Uiso 1 1 calc R . .
H21B H -0.1236 0.1280 -0.0924 0.122 Uiso 1 1 calc R . .
H21C H -0.0678 0.1148 -0.1274 0.122 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
N2 Gd1 N2 143.6(2) . 2_554 ?
N2 Gd1 N4 109.73(17) . . ?
N2 Gd1 N4 102.35(17) 2_554 . ?
N2 Gd1 N4 102.35(17) . 2_554 ?
N2 Gd1 N4 109.73(17) 2_554 2_554 ?
N4 Gd1 N4 55.9(2) . 2_554 ?
N2 Gd1 N1 102.13(18) . 2_554 ?
N2 Gd1 N1 55.62(17) 2_554 2_554 ?
N4 Gd1 N1 143.80(17) . 2_554 ?
N4 Gd1 N1 101.34(17) 2_554 2_554 ?
N2 Gd1 N1 55.62(17) . . ?
N2 Gd1 N1 102.13(18) 2_554 . ?
N4 Gd1 N1 101.34(17) . . ?
N4 Gd1 N1 143.80(17) 2_554 . ?
N1 Gd1 N1 110.8(2) 2_554 . ?
N2 Gd1 C1 27.91(16) . . ?
N2 Gd1 C1 124.97(17) 2_554 . ?
N4 Gd1 C1 107.53(17) . . ?
N4 Gd1 C1 125.30(16) 2_554 . ?
N1 Gd1 C1 108.67(17) 2_554 . ?
N1 Gd1 C1 27.71(17) . . ?
N2 Gd1 C1 124.97(17) . 2_554 ?
N2 Gd1 C1 27.91(16) 2_554 2_554 ?
N4 Gd1 C1 125.30(16) . 2_554 ?
N4 Gd1 C1 107.53(17) 2_554 2_554 ?
N1 Gd1 C1 27.71(17) 2_554 2_554 ?
N1 Gd1 C1 108.67(17) . 2_554 ?
C1 Gd1 C1 120.3(2) . 2_554 ?
N2 Gd1 C2 108.19(12) . . ?
N2 Gd1 C2 108.19(12) 2_554 . ?
N4 Gd1 C2 27.94(11) . . ?
N4 Gd1 C2 27.94(11) 2_554 . ?
N1 Gd1 C2 124.61(12) 2_554 . ?
N1 Gd1 C2 124.61(12) . . ?
C1 Gd1 C2 119.84(11) . . ?
C1 Gd1 C2 119.84(11) 2_554 . ?
C1 N1 C10 123.0(5) . . ?
C1 N1 Gd1 93.8(4) . . ?
C10 N1 Gd1 135.6(5) . . ?
C1 N3 C32 120.8(6) . . ?
C1 N3 C30 121.1(6) . . ?
C32 N3 C30 118.0(6) . . ?
C1 N2 C20 122.0(6) . . ?
C1 N2 Gd1 94.4(4) . . ?
C20 N2 Gd1 136.8(4) . . ?
C2 N4 C40 121.4(5) . . ?
C2 N4 Gd1 95.0(4) . . ?
C40 N4 Gd1 136.8(4) . . ?
C2 N5 C50 121.4(4) . 2_554 ?
C2 N5 C50 121.4(4) . . ?
C50 N5 C50 117.2(8) 2_554 . ?
N1 C1 N2 116.2(5) . . ?
N1 C1 N3 121.7(6) . . ?
N2 C1 N3 122.2(6) . . ?
N1 C1 Gd1 58.5(3) . . ?
N2 C1 Gd1 57.7(3) . . ?
N3 C1 Gd1 179.1(5) . . ?
N4 C2 N4 114.1(7) 2_554 . ?
N4 C2 N5 122.9(3) 2_554 . ?
N4 C2 N5 122.9(3) . . ?
N4 C2 Gd1 57.1(3) 2_554 . ?
N4 C2 Gd1 57.1(3) . . ?
N5 C2 Gd1 180.0 . . ?
N4 C40 C42 109.6(6) . . ?
N4 C40 C41 110.2(5) . . ?
C42 C40 C41 111.6(6) . . ?
N4 C40 H40A 108.5 . . ?
C42 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
N2 C20 C21 110.6(5) . . ?
N2 C20 C22 108.7(6) . . ?
C21 C20 C22 111.9(7) . . ?
N2 C20 H20A 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C22 C20 H20A 108.5 . . ?
N1 C10 C12 109.0(6) . . ?
N1 C10 C11 111.4(6) . . ?
C12 C10 C11 111.8(7) . . ?
N1 C10 H10A 108.2 . . ?
C12 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C30 C31 110.4(7) . . ?
N3 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
N3 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 114.8(7) . . ?
N3 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
N3 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C50 C51 113.1(7) . . ?
N5 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
N5 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 N2 2.396(5) . ?
Gd1 N2 2.396(5) 2_554 ?
Gd1 N4 2.409(4) . ?
Gd1 N4 2.409(4) 2_554 ?
Gd1 N1 2.414(5) 2_554 ?
Gd1 N1 2.414(5) . ?
Gd1 C1 2.825(6) . ?
Gd1 C1 2.825(6) 2_554 ?
Gd1 C2 2.860(8) . ?
N1 C1 1.317(8) . ?
N1 C10 1.460(7) . ?
N3 C1 1.415(8) . ?
N3 C32 1.439(9) . ?
N3 C30 1.464(9) . ?
N2 C1 1.326(7) . ?
N2 C20 1.472(8) . ?
N4 C2 1.345(6) . ?
N4 C40 1.462(7) . ?
N5 C2 1.390(10) . ?
N5 C50 1.444(8) 2_554 ?
N5 C50 1.444(8) . ?
C2 N4 1.345(6) 2_554 ?
C40 C42 1.509(10) . ?
C40 C41 1.541(10) . ?
C40 H40A 1.0000 . ?
C20 C21 1.502(8) . ?
C20 C22 1.506(12) . ?
C20 H20A 1.0000 . ?
C10 C12 1.535(11) . ?
C10 C11 1.540(11) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C30 C31 1.531(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.518(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C50 C51 1.513(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Gd1 N1 C1 -0.1(3) . . . . ?
N2 Gd1 N1 C1 -148.4(4) 2_554 . . . ?
N4 Gd1 N1 C1 106.2(4) . . . . ?
N4 Gd1 N1 C1 60.2(5) 2_554 . . . ?
N1 Gd1 N1 C1 -90.8(4) 2_554 . . . ?
C1 Gd1 N1 C1 -120.2(4) 2_554 . . . ?
C2 Gd1 N1 C1 89.2(4) . . . . ?
N2 Gd1 N1 C10 147.8(7) . . . . ?
N2 Gd1 N1 C10 -0.5(7) 2_554 . . . ?
N4 Gd1 N1 C10 -105.9(6) . . . . ?
N4 Gd1 N1 C10 -151.9(6) 2_554 . . . ?
N1 Gd1 N1 C10 57.1(6) 2_554 . . . ?
C1 Gd1 N1 C10 147.9(8) . . . . ?
C1 Gd1 N1 C10 27.7(7) 2_554 . . . ?
C2 Gd1 N1 C10 -122.9(6) . . . . ?
N2 Gd1 N2 C1 60.1(3) 2_554 . . . ?
N4 Gd1 N2 C1 -90.4(4) . . . . ?
N4 Gd1 N2 C1 -148.3(4) 2_554 . . . ?
N1 Gd1 N2 C1 107.1(4) 2_554 . . . ?
N1 Gd1 N2 C1 0.1(3) . . . . ?
C1 Gd1 N2 C1 89.8(5) 2_554 . . . ?
C2 Gd1 N2 C1 -119.9(3) . . . . ?
N2 Gd1 N2 C20 -151.0(7) 2_554 . . . ?
N4 Gd1 N2 C20 58.5(7) . . . . ?
N4 Gd1 N2 C20 0.6(7) 2_554 . . . ?
N1 Gd1 N2 C20 -104.0(7) 2_554 . . . ?
N1 Gd1 N2 C20 149.0(7) . . . . ?
C1 Gd1 N2 C20 148.9(9) . . . . ?
C1 Gd1 N2 C20 -121.3(7) 2_554 . . . ?
C2 Gd1 N2 C20 29.0(7) . . . . ?
N2 Gd1 N4 C2 -91.8(3) . . . . ?
N2 Gd1 N4 C2 105.6(3) 2_554 . . . ?
N4 Gd1 N4 C2 0.0 2_554 . . . ?
N1 Gd1 N4 C2 58.4(4) 2_554 . . . ?
N1 Gd1 N4 C2 -149.1(2) . . . . ?
C1 Gd1 N4 C2 -121.2(2) . . . . ?
C1 Gd1 N4 C2 88.1(3) 2_554 . . . ?
N2 Gd1 N4 C40 57.2(6) . . . . ?
N2 Gd1 N4 C40 -105.3(6) 2_554 . . . ?
N4 Gd1 N4 C40 149.0(8) 2_554 . . . ?
N1 Gd1 N4 C40 -152.5(5) 2_554 . . . ?
N1 Gd1 N4 C40 -0.1(6) . . . . ?
C1 Gd1 N4 C40 27.8(6) . . . . ?
C1 Gd1 N4 C40 -122.9(6) 2_554 . . . ?
C2 Gd1 N4 C40 149.0(8) . . . . ?
C10 N1 C1 N2 -153.6(6) . . . . ?
Gd1 N1 C1 N2 0.1(6) . . . . ?
C10 N1 C1 N3 25.3(10) . . . . ?
Gd1 N1 C1 N3 179.0(5) . . . . ?
C10 N1 C1 Gd1 -153.7(7) . . . . ?
C20 N2 C1 N1 -155.5(6) . . . . ?
Gd1 N2 C1 N1 -0.1(6) . . . . ?
C20 N2 C1 N3 25.7(9) . . . . ?
Gd1 N2 C1 N3 -179.0(5) . . . . ?
C20 N2 C1 Gd1 -155.4(7) . . . . ?
C32 N3 C1 N1 -131.9(6) . . . . ?
C30 N3 C1 N1 46.3(8) . . . . ?
C32 N3 C1 N2 46.8(8) . . . . ?
C30 N3 C1 N2 -134.9(6) . . . . ?
C32 N3 C1 Gd1 -34(30) . . . . ?
C30 N3 C1 Gd1 144(30) . . . . ?
N2 Gd1 C1 N1 179.9(6) . . . . ?
N2 Gd1 C1 N1 38.7(4) 2_554 . . . ?
N4 Gd1 C1 N1 -80.9(4) . . . . ?
N4 Gd1 C1 N1 -141.1(3) 2_554 . . . ?
N1 Gd1 C1 N1 99.3(4) 2_554 . . . ?
C1 Gd1 C1 N1 71.6(3) 2_554 . . . ?
C2 Gd1 C1 N1 -108.4(3) . . . . ?
N2 Gd1 C1 N2 -141.1(3) 2_554 . . . ?
N4 Gd1 C1 N2 99.2(4) . . . . ?
N4 Gd1 C1 N2 39.0(4) 2_554 . . . ?
N1 Gd1 C1 N2 -80.6(4) 2_554 . . . ?
N1 Gd1 C1 N2 -179.9(6) . . . . ?
C1 Gd1 C1 N2 -108.3(4) 2_554 . . . ?
C2 Gd1 C1 N2 71.7(4) . . . . ?
N2 Gd1 C1 N3 82(30) . . . . ?
N2 Gd1 C1 N3 -59(30) 2_554 . . . ?
N4 Gd1 C1 N3 -179(100) . . . . ?
N4 Gd1 C1 N3 121(30) 2_554 . . . ?
N1 Gd1 C1 N3 1(30) 2_554 . . . ?
N1 Gd1 C1 N3 -98(30) . . . . ?
C1 Gd1 C1 N3 -27(30) 2_554 . . . ?
C2 Gd1 C1 N3 153(30) . . . . ?
C40 N4 C2 N4 -155.6(6) . . . 2_554 ?
Gd1 N4 C2 N4 0.0 . . . 2_554 ?
C40 N4 C2 N5 24.4(6) . . . . ?
Gd1 N4 C2 N5 180.0 . . . . ?
C40 N4 C2 Gd1 -155.6(6) . . . . ?
C50 N5 C2 N4 44.9(4) 2_554 . . 2_554 ?
C50 N5 C2 N4 -135.1(4) . . . 2_554 ?
C50 N5 C2 N4 -135.1(4) 2_554 . . . ?
C50 N5 C2 N4 44.9(4) . . . . ?
C50 N5 C2 Gd1 -63(100) 2_554 . . . ?
C50 N5 C2 Gd1 117(100) . . . . ?
N2 Gd1 C2 N4 -82.0(3) . . . 2_554 ?
N2 Gd1 C2 N4 98.0(3) 2_554 . . 2_554 ?
N4 Gd1 C2 N4 180.0 . . . 2_554 ?
N1 Gd1 C2 N4 37.7(3) 2_554 . . 2_554 ?
N1 Gd1 C2 N4 -142.3(3) . . . 2_554 ?
C1 Gd1 C2 N4 -109.9(3) . . . 2_554 ?
C1 Gd1 C2 N4 70.1(3) 2_554 . . 2_554 ?
N2 Gd1 C2 N4 98.0(3) . . . . ?
N2 Gd1 C2 N4 -82.0(3) 2_554 . . . ?
N4 Gd1 C2 N4 180.0 2_554 . . . ?
N1 Gd1 C2 N4 -142.3(3) 2_554 . . . ?
N1 Gd1 C2 N4 37.7(3) . . . . ?
C1 Gd1 C2 N4 70.1(3) . . . . ?
C1 Gd1 C2 N4 -109.9(3) 2_554 . . . ?
N2 Gd1 C2 N5 26(100) . . . . ?
N2 Gd1 C2 N5 -154(100) 2_554 . . . ?
N4 Gd1 C2 N5 -72(100) . . . . ?
N4 Gd1 C2 N5 108(100) 2_554 . . . ?
N1 Gd1 C2 N5 146(100) 2_554 . . . ?
N1 Gd1 C2 N5 -34(100) . . . . ?
C1 Gd1 C2 N5 -2(100) . . . . ?
C1 Gd1 C2 N5 178(100) 2_554 . . . ?
C2 N4 C40 C42 -132.8(6) . . . . ?
Gd1 N4 C40 C42 84.1(7) . . . . ?
C2 N4 C40 C41 104.0(6) . . . . ?
Gd1 N4 C40 C41 -39.1(9) . . . . ?
C1 N2 C20 C21 100.9(8) . . . . ?
Gd1 N2 C20 C21 -41.8(10) . . . . ?
C1 N2 C20 C22 -135.9(7) . . . . ?
Gd1 N2 C20 C22 81.5(8) . . . . ?
C1 N1 C10 C12 -134.8(7) . . . . ?
Gd1 N1 C10 C12 84.4(8) . . . . ?
C1 N1 C10 C11 101.3(8) . . . . ?
Gd1 N1 C10 C11 -39.5(9) . . . . ?
C1 N3 C30 C31 125.8(8) . . . . ?
C32 N3 C30 C31 -55.8(9) . . . . ?
C1 N3 C32 C33 119.0(8) . . . . ?
C30 N3 C32 C33 -59.4(9) . . . . ?
C2 N5 C50 C51 126.0(7) . . . . ?
C50 N5 C50 C51 -54.0(7) 2_554 . . . ?
