#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306611.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_4306611
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            'C27 H60 Gd N9'
_chemical_formula_weight         668.09
_chemical_name_common            'Gd(ⁱPrN)₂CNMe₂ (1b)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.602(2)
_cell_angle_beta                 95.622(2)
_cell_angle_gamma                115.210(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7314(2)
_cell_length_b                   11.2394(2)
_cell_length_c                   16.0701(3)
_cell_measurement_reflns_used    17332
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.547
_cell_volume                     1740.00(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       'omega scan'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28558
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0226
_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)+(0.0306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                5316
_reflns_number_total             6104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801432b_si_001_2.cif
_cod_data_source_block           cvd224c
_cod_database_code               4306611
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.687679(14) 0.878836(13) 0.244943(9) 0.01598(5) Uani 1 1 d . . .
N1 N 0.5561(2) 0.7838(2) 0.11082(13) 0.0176(5) Uani 1 1 d . . .
N2 N 0.4376(2) 0.7806(2) 0.21995(14) 0.0178(5) Uani 1 1 d . . .
N3 N 0.3070(2) 0.6874(2) 0.08674(15) 0.0231(5) Uani 1 1 d . . .
N4 N 0.7432(2) 1.1106(2) 0.26172(14) 0.0167(5) Uani 1 1 d . . .
N5 N 0.8977(2) 1.0527(2) 0.20700(14) 0.0174(5) Uani 1 1 d . . .
N6 N 0.9503(2) 1.2822(2) 0.22486(15) 0.0247(6) Uani 1 1 d . . .
N7 N 0.7189(2) 0.8270(2) 0.38706(13) 0.0167(5) Uani 1 1 d . . .
N8 N 0.7644(2) 0.7137(2) 0.28582(14) 0.0179(5) Uani 1 1 d . . .
N9 N 0.7864(2) 0.6581(2) 0.42784(14) 0.0227(5) Uani 1 1 d . . .
C2 C 0.8647(3) 1.1484(2) 0.23171(17) 0.0166(6) Uani 1 1 d . . .
C3 C 0.7569(3) 0.7329(2) 0.36757(17) 0.0169(6) Uani 1 1 d . . .
C10 C 0.5770(3) 0.8120(3) 0.02311(17) 0.0217(6) Uani 1 1 d . . .
H10A H 0.4844 0.7837 -0.0107 0.026 Uiso 1 1 calc R . .
C11 C 0.6613(3) 0.9589(3) 0.01724(18) 0.0260(7) Uani 1 1 d . . .
H11A H 0.6133 1.0072 0.0402 0.039 Uiso 1 1 calc R . .
H11B H 0.6719 0.9768 -0.0416 0.039 Uiso 1 1 calc R . .
H11C H 0.7530 0.9875 0.0494 0.039 Uiso 1 1 calc R . .
C12 C 0.6496(3) 0.7350(3) -0.01151(19) 0.0325(7) Uani 1 1 d . . .
H12A H 0.5937 0.6405 -0.0075 0.049 Uiso 1 1 calc R . .
H12B H 0.7408 0.7625 0.0210 0.049 Uiso 1 1 calc R . .
H12C H 0.6611 0.7523 -0.0704 0.049 Uiso 1 1 calc R . .
C20 C 0.3223(3) 0.7097(3) 0.26819(17) 0.0205(6) Uani 1 1 d . . .
H20A H 0.2389 0.6519 0.2285 0.025 Uiso 1 1 calc R . .
C21 C 0.2888(3) 0.8084(3) 0.3169(2) 0.0372(8) Uani 1 1 d . . .
H21A H 0.2636 0.8620 0.2777 0.056 Uiso 1 1 calc R . .
H21B H 0.3703 0.8658 0.3558 0.056 Uiso 1 1 calc R . .
H21C H 0.2111 0.7609 0.3486 0.056 Uiso 1 1 calc R . .
C22 C 0.3598(3) 0.6245(3) 0.32762(19) 0.0302(7) Uani 1 1 d . . .
H22A H 0.3806 0.5612 0.2954 0.045 Uiso 1 1 calc R . .
H22B H 0.2817 0.5767 0.3590 0.045 Uiso 1 1 calc R . .
H22C H 0.4414 0.6804 0.3669 0.045 Uiso 1 1 calc R . .
C30 C 0.1967(3) 0.7289(3) 0.08904(19) 0.0273(7) Uani 1 1 d . . .
H30A H 0.2206 0.7953 0.1360 0.041 Uiso 1 1 calc R . .
H30B H 0.1101 0.6526 0.0963 0.041 Uiso 1 1 calc R . .
H30C H 0.1847 0.7668 0.0364 0.041 Uiso 1 1 calc R . .
C31 C 0.2847(3) 0.5888(3) 0.02000(19) 0.0312(7) Uani 1 1 d . . .
H31A H 0.3641 0.5669 0.0234 0.047 Uiso 1 1 calc R . .
H31B H 0.2748 0.6235 -0.0343 0.047 Uiso 1 1 calc R . .
H31C H 0.2001 0.5094 0.0257 0.047 Uiso 1 1 calc R . .
C40 C 0.6698(3) 1.1946(3) 0.26229(18) 0.0204(6) Uani 1 1 d . . .
H40A H 0.7309 1.2829 0.2440 0.024 Uiso 1 1 calc R . .
C41 C 0.6370(3) 1.2134(3) 0.3505(2) 0.0324(7) Uani 1 1 d . . .
H41A H 0.7234 1.2532 0.3889 0.049 Uiso 1 1 calc R . .
H41B H 0.5765 1.1276 0.3690 0.049 Uiso 1 1 calc R . .
H41C H 0.5900 1.2714 0.3503 0.049 Uiso 1 1 calc R . .
C42 C 0.5378(3) 1.1340(3) 0.2015(2) 0.0317(8) Uani 1 1 d . . .
H42A H 0.5607 1.1225 0.1452 0.048 Uiso 1 1 calc R . .
H42B H 0.4910 1.1923 0.2007 0.048 Uiso 1 1 calc R . .
H42C H 0.4763 1.0481 0.2193 0.048 Uiso 1 1 calc R . .
C50 C 1.0422(3) 1.0749(3) 0.20653(19) 0.0234(7) Uani 1 1 d . . .
H50A H 1.0991 1.1690 0.1959 0.028 Uiso 1 1 calc R . .
C51 C 1.0523(4) 0.9873(4) 0.1387(3) 0.0578(12) Uani 1 1 d . . .
H51A H 1.0192 1.0074 0.0843 0.087 Uiso 1 1 calc R . .
H51B H 0.9952 0.8950 0.1481 0.087 Uiso 1 1 calc R . .
H51C H 1.1491 1.0020 0.1392 0.087 Uiso 1 1 calc R . .
C52 C 1.0977(4) 1.0473(5) 0.2906(2) 0.0686(14) Uani 1 1 d . . .
H52A H 1.0909 1.1050 0.3350 0.103 Uiso 1 1 calc R . .
H52B H 1.1950 1.0641 0.2899 0.103 Uiso 1 1 calc R . .
H52C H 1.0431 0.9550 0.3011 0.103 Uiso 1 1 calc R . .
C60 C 1.0239(3) 1.3300(3) 0.1539(2) 0.0323(8) Uani 1 1 d . . .
H60A H 1.0770 1.4260 0.1622 0.048 Uiso 1 1 calc R . .
H60B H 0.9575 1.3073 0.1030 0.048 Uiso 1 1 calc R . .
H60C H 1.0874 1.2892 0.1480 0.048 Uiso 1 1 calc R . .
C61 C 0.9864(3) 1.3729(3) 0.2962(2) 0.0360(8) Uani 1 1 d . . .
H61A H 0.9297 1.3298 0.3403 0.054 Uiso 1 1 calc R . .
H61B H 0.9696 1.4490 0.2806 0.054 Uiso 1 1 calc R . .
H61C H 1.0847 1.4026 0.3168 0.054 Uiso 1 1 calc R . .
C70 C 0.7553(3) 0.8953(3) 0.47145(17) 0.0204(6) Uani 1 1 d . . .
H70A H 0.8007 0.8517 0.5088 0.025 Uiso 1 1 calc R . .
C71 C 0.6261(3) 0.8871(3) 0.5077(2) 0.0330(8) Uani 1 1 d . . .
H71A H 0.5613 0.7943 0.5097 0.050 Uiso 1 1 calc R . .
H71B H 0.5814 0.9308 0.4721 0.050 Uiso 1 1 calc R . .
H71C H 0.6524 0.9308 0.5645 0.050 Uiso 1 1 calc R . .
C72 C 0.8570(3) 1.0389(3) 0.46847(19) 0.0278(7) Uani 1 1 d . . .
H72A H 0.9400 1.0434 0.4454 0.042 Uiso 1 1 calc R . .
H72B H 0.8833 1.0825 0.5253 0.042 Uiso 1 1 calc R . .
H72C H 0.8132 1.0833 0.4328 0.042 Uiso 1 1 calc R . .
C80 C 0.7473(3) 0.5857(3) 0.24940(17) 0.0204(6) Uani 1 1 d . . .
H80A H 0.7598 0.5327 0.2958 0.024 Uiso 1 1 calc R . .
C81 C 0.8587(3) 0.6084(3) 0.19160(19) 0.0299(7) Uani 1 1 d . . .
H81A H 0.9507 0.6566 0.2235 0.045 Uiso 1 1 calc R . .
H81B H 0.8472 0.6599 0.1458 0.045 Uiso 1 1 calc R . .
H81C H 0.8498 0.5232 0.1684 0.045 Uiso 1 1 calc R . .
C82 C 0.6034(3) 0.5101(3) 0.2015(2) 0.0332(8) Uani 1 1 d . . .
H82A H 0.5333 0.4961 0.2396 0.050 Uiso 1 1 calc R . .
H82B H 0.5939 0.4246 0.1784 0.050 Uiso 1 1 calc R . .
H82C H 0.5903 0.5609 0.1557 0.050 Uiso 1 1 calc R . .
C90 C 0.6990(3) 0.6046(3) 0.49262(19) 0.0326(8) Uani 1 1 d . . .
H90A H 0.6226 0.6309 0.4869 0.049 Uiso 1 1 calc R . .
H90B H 0.7535 0.6384 0.5477 0.049 Uiso 1 1 calc R . .
H90C H 0.6612 0.5082 0.4873 0.049 Uiso 1 1 calc R . .
C91 C 0.9050(3) 0.6283(3) 0.4281(2) 0.0297(7) Uani 1 1 d . . .
H91A H 0.9573 0.6691 0.3818 0.044 Uiso 1 1 calc R . .
H91B H 0.8731 0.5325 0.4213 0.044 Uiso 1 1 calc R . .
H91C H 0.9650 0.6630 0.4814 0.044 Uiso 1 1 calc R . .
C1 C 0.4320(3) 0.7504(2) 0.13821(17) 0.0172(6) Uani 1 1 d . . .
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
N7 Gd1 N1 142.13(7) . . ?
N7 Gd1 N8 55.83(7) . . ?
N1 Gd1 N8 101.60(7) . . ?
N7 Gd1 N4 102.27(7) . . ?
N1 Gd1 N4 110.61(7) . . ?
N8 Gd1 N4 143.92(7) . . ?
N7 Gd1 N2 99.98(7) . . ?
N1 Gd1 N2 55.90(7) . . ?
N8 Gd1 N2 109.61(7) . . ?
N4 Gd1 N2 101.86(7) . . ?
N7 Gd1 N5 111.36(7) . . ?
N1 Gd1 N5 102.56(7) . . ?
N8 Gd1 N5 102.26(7) . . ?
N4 Gd1 N5 55.82(7) . . ?
N2 Gd1 N5 144.22(7) . . ?
N7 Gd1 C2 108.78(7) . . ?
N1 Gd1 C2 109.08(7) . . ?
N8 Gd1 C2 125.08(7) . . ?
N4 Gd1 C2 27.93(7) . . ?
N2 Gd1 C2 125.30(7) . . ?
N5 Gd1 C2 27.90(7) . . ?
N7 Gd1 C3 27.72(7) . . ?
N1 Gd1 C3 123.89(7) . . ?
N8 Gd1 C3 28.12(7) . . ?
N4 Gd1 C3 125.45(7) . . ?
N2 Gd1 C3 106.18(7) . . ?
N5 Gd1 C3 109.60(7) . . ?
C2 Gd1 C3 120.93(7) . . ?
N7 Gd1 C1 123.11(7) . . ?
N1 Gd1 C1 28.03(7) . . ?
N8 Gd1 C1 107.94(7) . . ?
N4 Gd1 C1 108.13(7) . . ?
N2 Gd1 C1 27.87(7) . . ?
N5 Gd1 C1 125.52(7) . . ?
C2 Gd1 C1 120.59(7) . . ?
C3 Gd1 C1 118.46(7) . . ?
C1 N1 C10 121.6(2) . . ?
C1 N1 Gd1 94.83(16) . . ?
C10 N1 Gd1 135.11(16) . . ?
C1 N2 C20 122.4(2) . . ?
C1 N2 Gd1 94.57(16) . . ?
C20 N2 Gd1 136.51(17) . . ?
C1 N3 C31 122.5(2) . . ?
C1 N3 C30 121.7(2) . . ?
C31 N3 C30 115.2(2) . . ?
C2 N4 C40 122.1(2) . . ?
C2 N4 Gd1 94.06(16) . . ?
C40 N4 Gd1 138.29(16) . . ?
C2 N5 C50 121.6(2) . . ?
C2 N5 Gd1 93.79(16) . . ?
C50 N5 Gd1 136.24(17) . . ?
C2 N6 C61 119.2(2) . . ?
C2 N6 C60 123.2(2) . . ?
C61 N6 C60 116.7(2) . . ?
C3 N7 C70 121.9(2) . . ?
C3 N7 Gd1 94.89(16) . . ?
C70 N7 Gd1 137.67(17) . . ?
C3 N8 C80 121.3(2) . . ?
C3 N8 Gd1 93.91(15) . . ?
C80 N8 Gd1 136.10(17) . . ?
C3 N9 C90 121.7(2) . . ?
C3 N9 C91 122.2(2) . . ?
C90 N9 C91 116.1(2) . . ?
N5 C2 N4 116.3(2) . . ?
N5 C2 N6 122.5(2) . . ?
N4 C2 N6 121.2(2) . . ?
N5 C2 Gd1 58.32(13) . . ?
N4 C2 Gd1 58.01(13) . . ?
N6 C2 Gd1 179.0(2) . . ?
N7 C3 N8 115.3(2) . . ?
N7 C3 N9 122.5(2) . . ?
N8 C3 N9 122.2(2) . . ?
N7 C3 Gd1 57.38(13) . . ?
N8 C3 Gd1 57.97(13) . . ?
N9 C3 Gd1 178.15(18) . . ?
N1 C10 C12 109.7(2) . . ?
N1 C10 C11 110.2(2) . . ?
C12 C10 C11 110.5(2) . . ?
N1 C10 H10A 108.8 . . ?
C12 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
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 . . ?
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 . . ?
N2 C20 C22 110.1(2) . . ?
N2 C20 C21 109.6(2) . . ?
C22 C20 C21 110.3(3) . . ?
N2 C20 H20A 108.9 . . ?
C22 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
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 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C40 C42 109.9(2) . . ?
N4 C40 C41 110.3(2) . . ?
C42 C40 C41 110.5(3) . . ?
N4 C40 H40A 108.7 . . ?
C42 C40 H40A 108.7 . . ?
C41 C40 H40A 108.7 . . ?
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 . . ?
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 . . ?
N5 C50 C51 109.9(2) . . ?
N5 C50 C52 110.1(3) . . ?
C51 C50 C52 109.7(3) . . ?
N5 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
C52 C50 H50A 109.0 . . ?
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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C70 C72 110.2(2) . . ?
N7 C70 C71 110.8(2) . . ?
C72 C70 C71 109.9(2) . . ?
N7 C70 H70A 108.6 . . ?
C72 C70 H70A 108.6 . . ?
C71 C70 H70A 108.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 C80 C82 110.9(2) . . ?
N8 C80 C81 109.0(2) . . ?
C82 C80 C81 110.6(2) . . ?
N8 C80 H80A 108.8 . . ?
C82 C80 H80A 108.8 . . ?
C81 C80 H80A 108.8 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N9 C90 H90A 109.5 . . ?
N9 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N9 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N9 C91 H91A 109.5 . . ?
N9 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N9 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N2 C1 N1 114.7(2) . . ?
N2 C1 N3 122.1(2) . . ?
N1 C1 N3 123.2(2) . . ?
N2 C1 Gd1 57.56(13) . . ?
N1 C1 Gd1 57.14(13) . . ?
N3 C1 Gd1 179.6(2) . . ?
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 N7 2.400(2) . ?
Gd1 N1 2.402(2) . ?
Gd1 N8 2.412(2) . ?
Gd1 N4 2.412(2) . ?
Gd1 N2 2.413(2) . ?
Gd1 N5 2.419(2) . ?
Gd1 C2 2.837(3) . ?
Gd1 C3 2.839(3) . ?
Gd1 C1 2.850(3) . ?
N1 C1 1.344(3) . ?
N1 C10 1.471(3) . ?
N2 C1 1.336(3) . ?
N2 C20 1.466(3) . ?
N3 C1 1.387(3) . ?
N3 C31 1.447(4) . ?
N3 C30 1.448(4) . ?
N4 C2 1.332(3) . ?
N4 C40 1.466(3) . ?
N5 C2 1.330(3) . ?
N5 C50 1.463(3) . ?
N6 C2 1.403(3) . ?
N6 C61 1.419(4) . ?
N6 C60 1.436(4) . ?
N7 C3 1.325(3) . ?
N7 C70 1.471(3) . ?
N8 C3 1.341(3) . ?
N8 C80 1.468(3) . ?
N9 C3 1.399(3) . ?
N9 C90 1.440(4) . ?
N9 C91 1.447(4) . ?
C10 C12 1.515(4) . ?
C10 C11 1.519(4) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 C22 1.516(4) . ?
C20 C21 1.523(4) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 C42 1.515(4) . ?
C40 C41 1.524(4) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C50 C51 1.491(4) . ?
C50 C52 1.516(5) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C70 C72 1.521(4) . ?
C70 C71 1.524(4) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C80 C82 1.521(4) . ?
C80 C81 1.526(4) . ?
C80 H80A 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 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
N7 Gd1 N1 C1 58.5(2) . . . . ?
N8 Gd1 N1 C1 106.48(15) . . . . ?
N4 Gd1 N1 C1 -90.07(15) . . . . ?
N2 Gd1 N1 C1 0.53(14) . . . . ?
N5 Gd1 N1 C1 -147.99(14) . . . . ?
C2 Gd1 N1 C1 -119.75(15) . . . . ?
C3 Gd1 N1 C1 87.70(16) . . . . ?
N7 Gd1 N1 C10 -155.4(2) . . . . ?
N8 Gd1 N1 C10 -107.5(2) . . . . ?
N4 Gd1 N1 C10 56.0(2) . . . . ?
N2 Gd1 N1 C10 146.6(3) . . . . ?
N5 Gd1 N1 C10 -2.0(2) . . . . ?
C2 Gd1 N1 C10 26.3(3) . . . . ?
C3 Gd1 N1 C10 -126.3(2) . . . . ?
C1 Gd1 N1 C10 146.0(3) . . . . ?
N7 Gd1 N2 C1 -148.62(15) . . . . ?
N1 Gd1 N2 C1 -0.53(14) . . . . ?
N8 Gd1 N2 C1 -91.48(15) . . . . ?
N4 Gd1 N2 C1 106.46(15) . . . . ?
N5 Gd1 N2 C1 60.1(2) . . . . ?
C2 Gd1 N2 C1 89.70(16) . . . . ?
C3 Gd1 N2 C1 -120.85(15) . . . . ?
N7 Gd1 N2 C20 1.2(3) . . . . ?
N1 Gd1 N2 C20 149.3(3) . . . . ?
N8 Gd1 N2 C20 58.4(3) . . . . ?
N4 Gd1 N2 C20 -103.7(2) . . . . ?
N5 Gd1 N2 C20 -150.0(2) . . . . ?
C2 Gd1 N2 C20 -120.4(2) . . . . ?
C3 Gd1 N2 C20 29.0(3) . . . . ?
C1 Gd1 N2 C20 149.9(3) . . . . ?
N7 Gd1 N4 C2 107.03(16) . . . . ?
N1 Gd1 N4 C2 -92.06(16) . . . . ?
N8 Gd1 N4 C2 59.7(2) . . . . ?
N2 Gd1 N4 C2 -149.85(16) . . . . ?
N5 Gd1 N4 C2 -0.60(15) . . . . ?
C3 Gd1 N4 C2 90.21(17) . . . . ?
C1 Gd1 N4 C2 -121.70(16) . . . . ?
N7 Gd1 N4 C40 -101.4(3) . . . . ?
N1 Gd1 N4 C40 59.6(3) . . . . ?
N8 Gd1 N4 C40 -148.7(2) . . . . ?
N2 Gd1 N4 C40 1.8(3) . . . . ?
N5 Gd1 N4 C40 151.0(3) . . . . ?
C2 Gd1 N4 C40 151.6(3) . . . . ?
C3 Gd1 N4 C40 -118.2(3) . . . . ?
C1 Gd1 N4 C40 29.9(3) . . . . ?
N7 Gd1 N5 C2 -89.99(16) . . . . ?
N1 Gd1 N5 C2 107.14(16) . . . . ?
N8 Gd1 N5 C2 -147.84(15) . . . . ?
N4 Gd1 N5 C2 0.60(15) . . . . ?
N2 Gd1 N5 C2 59.4(2) . . . . ?
C3 Gd1 N5 C2 -119.56(15) . . . . ?
C1 Gd1 N5 C2 89.31(17) . . . . ?
N7 Gd1 N5 C50 55.9(3) . . . . ?
N1 Gd1 N5 C50 -107.0(3) . . . . ?
N8 Gd1 N5 C50 -1.9(3) . . . . ?
N4 Gd1 N5 C50 146.5(3) . . . . ?
N2 Gd1 N5 C50 -154.7(2) . . . . ?
C2 Gd1 N5 C50 145.9(3) . . . . ?
C3 Gd1 N5 C50 26.3(3) . . . . ?
C1 Gd1 N5 C50 -124.8(2) . . . . ?
N1 Gd1 N7 C3 60.4(2) . . . . ?
N8 Gd1 N7 C3 -1.14(14) . . . . ?
N4 Gd1 N7 C3 -149.56(15) . . . . ?
N2 Gd1 N7 C3 105.86(15) . . . . ?
N5 Gd1 N7 C3 -91.71(15) . . . . ?
C2 Gd1 N7 C3 -121.33(15) . . . . ?
C1 Gd1 N7 C3 88.96(16) . . . . ?
N1 Gd1 N7 C70 -147.8(2) . . . . ?
N8 Gd1 N7 C70 150.7(3) . . . . ?
N4 Gd1 N7 C70 2.2(3) . . . . ?
N2 Gd1 N7 C70 -102.3(2) . . . . ?
N5 Gd1 N7 C70 60.1(3) . . . . ?
C2 Gd1 N7 C70 30.5(3) . . . . ?
C3 Gd1 N7 C70 151.8(3) . . . . ?
C1 Gd1 N7 C70 -119.2(2) . . . . ?
N7 Gd1 N8 C3 1.12(14) . . . . ?
N1 Gd1 N8 C3 -145.46(15) . . . . ?
N4 Gd1 N8 C3 61.4(2) . . . . ?
N2 Gd1 N8 C3 -87.77(16) . . . . ?
N5 Gd1 N8 C3 108.76(15) . . . . ?
C2 Gd1 N8 C3 91.05(16) . . . . ?
C1 Gd1 N8 C3 -117.19(15) . . . . ?
N7 Gd1 N8 C80 146.3(3) . . . . ?
N1 Gd1 N8 C80 -0.3(3) . . . . ?
N4 Gd1 N8 C80 -153.4(2) . . . . ?
N2 Gd1 N8 C80 57.4(3) . . . . ?
N5 Gd1 N8 C80 -106.0(2) . . . . ?
C2 Gd1 N8 C80 -123.8(2) . . . . ?
C3 Gd1 N8 C80 145.2(3) . . . . ?
C1 Gd1 N8 C80 28.0(3) . . . . ?
C50 N5 C2 N4 -153.9(2) . . . . ?
Gd1 N5 C2 N4 -1.0(2) . . . . ?
C50 N5 C2 N6 27.7(4) . . . . ?
Gd1 N5 C2 N6 -179.3(2) . . . . ?
C50 N5 C2 Gd1 -152.9(3) . . . . ?
C40 N4 C2 N5 -157.1(2) . . . . ?
Gd1 N4 C2 N5 1.0(2) . . . . ?
C40 N4 C2 N6 21.3(4) . . . . ?
Gd1 N4 C2 N6 179.4(2) . . . . ?
C40 N4 C2 Gd1 -158.1(3) . . . . ?
C61 N6 C2 N5 -129.1(3) . . . . ?
C60 N6 C2 N5 39.6(4) . . . . ?
C61 N6 C2 N4 52.7(4) . . . . ?
C60 N6 C2 N4 -138.6(3) . . . . ?
C61 N6 C2 Gd1 87(12) . . . . ?
C60 N6 C2 Gd1 -104(12) . . . . ?
N7 Gd1 C2 N5 100.38(16) . . . . ?
N1 Gd1 C2 N5 -80.72(16) . . . . ?
N8 Gd1 C2 N5 39.46(18) . . . . ?
N4 Gd1 C2 N5 -178.9(3) . . . . ?
N2 Gd1 C2 N5 -141.90(15) . . . . ?
C3 Gd1 C2 N5 72.79(17) . . . . ?
C1 Gd1 C2 N5 -109.01(16) . . . . ?
N7 Gd1 C2 N4 -80.68(16) . . . . ?
N1 Gd1 C2 N4 98.22(16) . . . . ?
N8 Gd1 C2 N4 -141.60(15) . . . . ?
N2 Gd1 C2 N4 37.03(19) . . . . ?
N5 Gd1 C2 N4 178.9(3) . . . . ?
C3 Gd1 C2 N4 -108.27(16) . . . . ?
C1 Gd1 C2 N4 69.93(17) . . . . ?
N7 Gd1 C2 N6 -115(12) . . . . ?
N1 Gd1 C2 N6 63(12) . . . . ?
N8 Gd1 C2 N6 -176(100) . . . . ?
N4 Gd1 C2 N6 -35(12) . . . . ?
N2 Gd1 C2 N6 2(12) . . . . ?
N5 Gd1 C2 N6 144(12) . . . . ?
C3 Gd1 C2 N6 -143(12) . . . . ?
C1 Gd1 C2 N6 35(12) . . . . ?
C70 N7 C3 N8 -156.1(2) . . . . ?
Gd1 N7 C3 N8 1.9(2) . . . . ?
C70 N7 C3 N9 24.2(4) . . . . ?
Gd1 N7 C3 N9 -177.8(2) . . . . ?
C70 N7 C3 Gd1 -158.0(3) . . . . ?
C80 N8 C3 N7 -154.3(2) . . . . ?
Gd1 N8 C3 N7 -1.9(2) . . . . ?
C80 N8 C3 N9 25.4(4) . . . . ?
Gd1 N8 C3 N9 177.8(2) . . . . ?
C80 N8 C3 Gd1 -152.4(3) . . . . ?
C90 N9 C3 N7 44.6(4) . . . . ?
C91 N9 C3 N7 -136.4(3) . . . . ?
C90 N9 C3 N8 -135.0(3) . . . . ?
C91 N9 C3 N8 44.0(4) . . . . ?
C90 N9 C3 Gd1 -41(6) . . . . ?
C91 N9 C3 Gd1 138(6) . . . . ?
N1 Gd1 C3 N7 -140.00(15) . . . . ?
N8 Gd1 C3 N7 178.0(2) . . . . ?
N4 Gd1 C3 N7 37.43(18) . . . . ?
N2 Gd1 C3 N7 -80.55(16) . . . . ?
N5 Gd1 C3 N7 98.84(15) . . . . ?
C2 Gd1 C3 N7 70.52(17) . . . . ?
C1 Gd1 C3 N7 -107.72(15) . . . . ?
N7 Gd1 C3 N8 -178.0(2) . . . . ?
N1 Gd1 C3 N8 42.00(18) . . . . ?
N4 Gd1 C3 N8 -140.57(15) . . . . ?
N2 Gd1 C3 N8 101.44(15) . . . . ?
N5 Gd1 C3 N8 -79.16(16) . . . . ?
C2 Gd1 C3 N8 -107.48(16) . . . . ?
C1 Gd1 C3 N8 74.28(17) . . . . ?
N7 Gd1 C3 N9 86(6) . . . . ?
N1 Gd1 C3 N9 -54(6) . . . . ?
N8 Gd1 C3 N9 -96(6) . . . . ?
N4 Gd1 C3 N9 124(6) . . . . ?
N2 Gd1 C3 N9 6(6) . . . . ?
N5 Gd1 C3 N9 -175(100) . . . . ?
C2 Gd1 C3 N9 157(6) . . . . ?
C1 Gd1 C3 N9 -21(6) . . . . ?
C1 N1 C10 C12 -130.7(3) . . . . ?
Gd1 N1 C10 C12 90.1(3) . . . . ?
C1 N1 C10 C11 107.4(3) . . . . ?
Gd1 N1 C10 C11 -31.8(3) . . . . ?
C1 N2 C20 C22 108.7(3) . . . . ?
Gd1 N2 C20 C22 -34.9(3) . . . . ?
C1 N2 C20 C21 -129.7(3) . . . . ?
Gd1 N2 C20 C21 86.6(3) . . . . ?
C2 N4 C40 C42 112.1(3) . . . . ?
Gd1 N4 C40 C42 -33.9(4) . . . . ?
C2 N4 C40 C41 -125.8(3) . . . . ?
Gd1 N4 C40 C41 88.2(3) . . . . ?
C2 N5 C50 C51 -149.9(3) . . . . ?
Gd1 N5 C50 C51 71.2(4) . . . . ?
C2 N5 C50 C52 89.2(3) . . . . ?
Gd1 N5 C50 C52 -49.7(4) . . . . ?
C3 N7 C70 C72 112.7(3) . . . . ?
Gd1 N7 C70 C72 -33.6(3) . . . . ?
C3 N7 C70 C71 -125.4(3) . . . . ?
Gd1 N7 C70 C71 88.3(3) . . . . ?
C3 N8 C80 C82 102.5(3) . . . . ?
Gd1 N8 C80 C82 -35.8(4) . . . . ?
C3 N8 C80 C81 -135.6(3) . . . . ?
Gd1 N8 C80 C81 86.2(3) . . . . ?
C20 N2 C1 N1 -155.0(2) . . . . ?
Gd1 N2 C1 N1 0.9(2) . . . . ?
C20 N2 C1 N3 23.9(4) . . . . ?
Gd1 N2 C1 N3 179.8(2) . . . . ?
C20 N2 C1 Gd1 -155.8(3) . . . . ?
C10 N1 C1 N2 -153.3(2) . . . . ?
Gd1 N1 C1 N2 -0.9(2) . . . . ?
C10 N1 C1 N3 27.8(4) . . . . ?
Gd1 N1 C1 N3 -179.8(2) . . . . ?
C10 N1 C1 Gd1 -152.4(3) . . . . ?
C31 N3 C1 N2 -142.5(3) . . . . ?
C30 N3 C1 N2 46.0(4) . . . . ?
C31 N3 C1 N1 36.3(4) . . . . ?
C30 N3 C1 N1 -135.2(3) . . . . ?
C31 N3 C1 Gd1 -115(28) . . . . ?
C30 N3 C1 Gd1 73(29) . . . . ?
N7 Gd1 C1 N2 37.75(17) . . . . ?
N1 Gd1 C1 N2 179.1(2) . . . . ?
N8 Gd1 C1 N2 98.18(15) . . . . ?
N4 Gd1 C1 N2 -80.98(16) . . . . ?
N5 Gd1 C1 N2 -141.47(14) . . . . ?
C2 Gd1 C1 N2 -108.55(15) . . . . ?
C3 Gd1 C1 N2 69.69(16) . . . . ?
N7 Gd1 C1 N1 -141.31(14) . . . . ?
N8 Gd1 C1 N1 -80.88(16) . . . . ?
N4 Gd1 C1 N1 99.96(15) . . . . ?
N2 Gd1 C1 N1 -179.1(2) . . . . ?
N5 Gd1 C1 N1 39.47(17) . . . . ?
C2 Gd1 C1 N1 72.39(17) . . . . ?
C3 Gd1 C1 N1 -109.37(15) . . . . ?
N7 Gd1 C1 N3 10(29) . . . . ?
N1 Gd1 C1 N3 152(29) . . . . ?
N8 Gd1 C1 N3 71(29) . . . . ?
N4 Gd1 C1 N3 -109(29) . . . . ?
N2 Gd1 C1 N3 -28(28) . . . . ?
N5 Gd1 C1 N3 -169(100) . . . . ?
C2 Gd1 C1 N3 -136(29) . . . . ?
C3 Gd1 C1 N3 42(29) . . . . ?
