#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000787.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_7000787
loop_
_publ_author_name
'Liu, Fu-Chen'
'Zeng, Yong-Fei'
'Zhao, Jiong-Peng'
'Hu, Bo-Wen'
'Hu, Xin'
'Ribas, J.'
'Bu, Xian-He'
_publ_section_title
;
 Novel lanthanide--azido complexes: hydrothermal syntheses, structures
 and magnetic properties
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2074
_journal_page_last               2076
_journal_paper_doi               10.1039/b819955h
_journal_year                    2009
_chemical_formula_sum            'C18 H18 Gd2 N6 O10'
_chemical_formula_weight         792.88
_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                108.143(5)
_cell_angle_beta                 104.287(5)
_cell_angle_gamma                98.071(5)
_cell_formula_units_Z            2
_cell_length_a                   8.083(2)
_cell_length_b                   12.578(4)
_cell_length_c                   12.598(4)
_cell_measurement_reflns_used    1278
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.2163
_cell_measurement_theta_min      3.2301
_cell_volume                     1146.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0854
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6158
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.804
_exptl_absorpt_correction_T_max  0.2933
_exptl_absorpt_correction_T_min  0.2226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         3.717
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2820
_reflns_number_total             4163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819955h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000787
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 0.03907(7) 0.85844(5) 0.40761(5) 0.01533(19) Uani 1 1 d . . .
Gd2 Gd 0.42170(7) 1.13027(5) 0.58061(5) 0.0170(2) Uani 1 1 d . . .
O1 O 0.2013(11) 0.7840(8) 0.5370(8) 0.028(2) Uani 1 1 d . B .
O2 O 0.4851(11) 0.7990(8) 0.5534(8) 0.036(3) Uani 1 1 d . . .
O3 O 0.5012(11) 1.0861(8) 0.7523(8) 0.030(2) Uani 1 1 d . . .
O4 O 0.4773(13) 1.2303(9) 0.9005(8) 0.039(3) Uani 1 1 d . . .
O5 O 0.6406(11) 1.2960(8) 0.7024(8) 0.040(3) Uani 1 1 d U A .
O6 O 0.9246(11) 1.3152(8) 0.7159(8) 0.033(2) Uani 1 1 d . . .
O1W O -0.0062(10) 0.8805(8) 0.2187(7) 0.025(2) Uani 1 1 d . . .
O7 O -0.2800(10) 0.7389(7) 0.2868(7) 0.025(2) Uani 1 1 d . . .
O9 O 0.1572(10) 1.0178(7) 0.5871(7) 0.019(2) Uani 1 1 d . . .
O10 O 0.3242(9) 0.9538(7) 0.4164(7) 0.018(2) Uani 1 1 d . . .
N4 N -0.1579(13) 0.8242(10) 0.5256(9) 0.028(3) Uani 1 1 d U . .
N5 N -0.1415(14) 0.7856(11) 0.6023(11) 0.035(3) Uani 1 1 d U . .
N6 N -0.1226(19) 0.7469(16) 0.6730(14) 0.076(5) Uani 1 1 d U . .
N2 N 0.8161(10) 1.0086(8) 1.1024(8) 0.042(3) Uani 1 1 d GU . .
C10 C 0.7524(11) 1.1032(8) 1.1422(7) 0.040(4) Uani 1 1 d GU . .
H10 H 0.7714 1.1390 1.2223 0.040 Uiso 1 1 calc R . .
C11 C 0.6610(11) 1.1454(8) 1.0647(7) 0.033(3) Uani 1 1 d GU . .
H11 H 0.6176 1.2099 1.0918 0.033 Uiso 1 1 calc R . .
C7 C 0.6332(10) 1.0929(8) 0.9473(7) 0.023(3) Uani 1 1 d GU . .
C8 C 0.6968(11) 0.9983(8) 0.9075(7) 0.032(3) Uani 1 1 d GU . .
H8 H 0.6778 0.9626 0.8274 0.032 Uiso 1 1 calc R . .
C9 C 0.7882(11) 0.9562(8) 0.9850(8) 0.038(3) Uani 1 1 d GU . .
H9 H 0.8316 0.8916 0.9579 0.038 Uiso 1 1 calc R . .
C12 C 0.5274(16) 1.1416(12) 0.8605(12) 0.026(3) Uani 1 1 d . . .
N3 N 0.890(3) 1.6747(17) 1.0193(17) 0.032(7) Uani 0.48(2) 1 d PGU A 1
C15 C 0.790(3) 1.5778(17) 1.0213(18) 0.042(9) Uani 0.48(2) 1 d PGU A 1
H15 H 0.7416 1.5831 1.0820 0.042 Uiso 0.48(2) 1 calc PR A 1
C14 C 0.761(3) 1.4730(18) 0.9335(17) 0.025(6) Uani 0.48(2) 1 d PGU A 1
H14 H 0.6936 1.4075 0.9348 0.025 Uiso 0.48(2) 1 calc PR A 1
C13 C 0.833(3) 1.4652(18) 0.8437(17) 0.025(6) Uani 0.48(2) 1 d PGU A 1
C16 C 0.933(3) 1.5621(18) 0.842(2) 0.029(6) Uani 0.48(2) 1 d PGU A 1
H16 H 0.9816 1.5568 0.7810 0.029 Uiso 0.48(2) 1 calc PR A 1
C17 C 0.962(3) 1.6669(18) 0.9295(19) 0.035(7) Uani 0.48(2) 1 d PGU A 1
H17 H 1.0295 1.7324 0.9282 0.035 Uiso 0.48(2) 1 calc PR A 1
N3A N 0.915(3) 1.6856(18) 1.0078(17) 0.046(8) Uani 0.52(2) 1 d PGU A 2
C15A C 0.747(3) 1.620(2) 0.9615(19) 0.060(12) Uani 0.52(2) 1 d PGU A 2
H15A H 0.6581 1.6485 0.9875 0.060 Uiso 0.52(2) 1 calc PR A 2
C14A C 0.710(3) 1.5143(19) 0.877(2) 0.046(8) Uani 0.52(2) 1 d PGU A 2
H14A H 0.5950 1.4698 0.8455 0.046 Uiso 0.52(2) 1 calc PR A 2
C13A C 0.840(2) 1.4734(18) 0.8393(17) 0.026(8) Uani 0.52(2) 1 d PGU A 2
C16A C 1.007(2) 1.5385(18) 0.8856(17) 0.034(7) Uani 0.52(2) 1 d PGU A 2
H16A H 1.0962 1.5104 0.8597 0.034 Uiso 0.52(2) 1 calc PR A 2
C17A C 1.045(3) 1.6446(16) 0.9699(17) 0.034(7) Uani 0.52(2) 1 d PGU A 2
H17A H 1.1593 1.6891 1.0016 0.034 Uiso 0.52(2) 1 calc PR A 2
C18 C 0.8007(17) 1.3503(11) 0.7456(11) 0.024(3) Uani 1 1 d . . .
N1 N 0.322(3) 0.4739(18) 0.6874(19) 0.037(7) Uani 0.440(16) 1 d PGU B 1
C3 C 0.172(3) 0.4864(18) 0.6184(19) 0.024(6) Uani 0.440(16) 1 d PGU B 1
H3 H 0.0672 0.4321 0.5955 0.024 Uiso 0.440(16) 1 calc PR B 1
C2 C 0.177(3) 0.5786(18) 0.5830(18) 0.020(6) Uani 0.440(16) 1 d PGU B 1
H2 H 0.0749 0.5871 0.5360 0.020 Uiso 0.440(16) 1 calc PR B 1
C1 C 0.331(2) 0.6582(18) 0.6166(17) 0.017(6) Uani 0.440(16) 1 d PGU B 1
C4 C 0.481(2) 0.6457(18) 0.6856(19) 0.029(7) Uani 0.440(16) 1 d PGU B 1
H4 H 0.5859 0.7000 0.7084 0.029 Uiso 0.440(16) 1 calc PR B 1
C5 C 0.476(2) 0.5536(18) 0.721(2) 0.036(7) Uani 0.440(16) 1 d PGU B 1
H5 H 0.5781 0.5450 0.7680 0.036 Uiso 0.440(16) 1 calc PR B 1
N1A N 0.332(3) 0.4559(16) 0.6555(17) 0.054(7) Uani 0.560(16) 1 d PGU B 2
C3A C 0.203(3) 0.5162(18) 0.6647(17) 0.048(6) Uani 0.560(16) 1 d PGU B 2
H3A H 0.1130 0.4924 0.6922 0.048 Uiso 0.560(16) 1 calc PR B 2
C2A C 0.207(2) 0.6119(17) 0.6332(17) 0.037(6) Uani 0.560(16) 1 d PGU B 2
H2A H 0.1204 0.6527 0.6394 0.037 Uiso 0.560(16) 1 calc PR B 2
C1A C 0.340(2) 0.6472(16) 0.5924(15) 0.028(6) Uani 0.560(16) 1 d PGU B 2
C4A C 0.469(2) 0.5869(17) 0.5832(17) 0.048(6) Uani 0.560(16) 1 d PGU B 2
H4A H 0.5590 0.6107 0.5557 0.048 Uiso 0.560(16) 1 calc PR B 2
C5A C 0.465(2) 0.4912(17) 0.6147(18) 0.052(7) Uani 0.560(16) 1 d PGU B 2
H5A H 0.5516 0.4505 0.6085 0.052 Uiso 0.560(16) 1 calc PR B 2
C6 C 0.3415(16) 0.7550(11) 0.5632(11) 0.020(3) 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'
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
_geom_angle_publ_flag
O1 Gd1 O6 75.6(3) . 2_676 ?
O1 Gd1 O9 76.0(3) . . ?
O6 Gd1 O9 147.1(3) 2_676 . ?
O1 Gd1 O9 137.2(3) . 2_576 ?
O6 Gd1 O9 140.8(3) 2_676 2_576 ?
O9 Gd1 O9 72.1(3) . 2_576 ?
O1 Gd1 O10 83.7(3) . . ?
O6 Gd1 O10 89.3(3) 2_676 . ?
O9 Gd1 O10 71.4(3) . . ?
O9 Gd1 O10 111.5(3) 2_576 . ?
O1 Gd1 O1W 144.6(3) . . ?
O6 Gd1 O1W 75.7(3) 2_676 . ?
O9 Gd1 O1W 122.1(3) . . ?
O9 Gd1 O1W 77.8(3) 2_576 . ?
O10 Gd1 O1W 75.7(3) . . ?
O1 Gd1 N4 76.0(3) . . ?
O6 Gd1 N4 112.1(3) 2_676 . ?
O9 Gd1 N4 76.4(3) . . ?
O9 Gd1 N4 69.3(3) 2_576 . ?
O10 Gd1 N4 145.2(3) . . ?
O1W Gd1 N4 134.7(3) . . ?
O1 Gd1 O7 115.9(3) . . ?
O6 Gd1 O7 75.6(3) 2_676 . ?
O9 Gd1 O7 132.7(3) . . ?
O9 Gd1 O7 70.2(3) 2_576 . ?
O10 Gd1 O7 150.4(3) . . ?
O1W Gd1 O7 75.9(3) . . ?
N4 Gd1 O7 64.3(3) . . ?
O1 Gd1 Gd2 115.9(2) . 2_576 ?
O6 Gd1 Gd2 117.0(2) 2_676 2_576 ?
O9 Gd1 Gd2 90.37(19) . 2_576 ?
O9 Gd1 Gd2 38.45(18) 2_576 2_576 ?
O10 Gd1 Gd2 149.8(2) . 2_576 ?
O1W Gd1 Gd2 95.5(2) . 2_576 ?
N4 Gd1 Gd2 40.0(3) . 2_576 ?
O7 Gd1 Gd2 42.5(2) . 2_576 ?
O1 Gd1 Gd1 107.7(2) . 2_576 ?
O6 Gd1 Gd1 176.6(2) 2_676 2_576 ?
O9 Gd1 Gd1 36.1(2) . 2_576 ?
O9 Gd1 Gd1 36.03(18) 2_576 2_576 ?
O10 Gd1 Gd1 91.7(2) . 2_576 ?
O1W Gd1 Gd1 101.4(2) . 2_576 ?
N4 Gd1 Gd1 68.7(3) . 2_576 ?
O7 Gd1 Gd1 102.1(2) . 2_576 ?
Gd2 Gd1 Gd1 61.27(2) 2_576 2_576 ?
O1 Gd1 Gd2 82.8(2) . . ?
O6 Gd1 Gd2 122.9(2) 2_676 . ?
O9 Gd1 Gd2 36.45(18) . . ?
O9 Gd1 Gd2 87.99(18) 2_576 . ?
O10 Gd1 Gd2 35.6(2) . . ?
O1W Gd1 Gd2 95.82(19) . . ?
N4 Gd1 Gd2 112.8(2) . . ?
O7 Gd1 Gd2 157.8(2) . . ?
Gd2 Gd1 Gd2 120.01(2) 2_576 . ?
Gd1 Gd1 Gd2 58.75(2) 2_576 . ?
O5 Gd2 O3 80.4(3) . . ?
O5 Gd2 O2 76.6(3) . 2_676 ?
O3 Gd2 O2 147.7(3) . 2_676 ?
O5 Gd2 O10 149.8(3) . . ?
O3 Gd2 O10 107.8(3) . . ?
O2 Gd2 O10 82.7(3) 2_676 . ?
O5 Gd2 O9 138.3(3) . . ?
O3 Gd2 O9 73.3(3) . . ?
O2 Gd2 O9 138.0(3) 2_676 . ?
O10 Gd2 O9 70.7(3) . . ?
O5 Gd2 O10 81.6(3) . 2_676 ?
O3 Gd2 O10 71.1(3) . 2_676 ?
O2 Gd2 O10 83.2(3) 2_676 2_676 ?
O10 Gd2 O10 74.3(3) . 2_676 ?
O9 Gd2 O10 118.0(3) . 2_676 ?
O5 Gd2 N4 112.1(4) . 2_576 ?
O3 Gd2 N4 134.4(3) . 2_576 ?
O2 Gd2 N4 76.1(3) 2_676 2_576 ?
O10 Gd2 N4 83.4(3) . 2_576 ?
O9 Gd2 N4 69.2(3) . 2_576 ?
O10 Gd2 N4 151.3(3) 2_676 2_576 ?
O5 Gd2 O7 73.3(3) . 2_576 ?
O3 Gd2 O7 78.1(3) . 2_576 ?
O2 Gd2 O7 115.8(3) 2_676 2_576 ?
O10 Gd2 O7 136.4(2) . 2_576 ?
O9 Gd2 O7 70.1(3) . 2_576 ?
O10 Gd2 O7 142.9(3) 2_676 2_576 ?
N4 Gd2 O7 65.5(3) 2_576 2_576 ?
O5 Gd2 Gd1 115.7(2) . 2_576 ?
O3 Gd2 Gd1 93.6(2) . 2_576 ?
O2 Gd2 Gd1 116.8(2) 2_676 2_576 ?
O10 Gd2 Gd1 93.24(18) . 2_576 ?
O9 Gd2 Gd1 37.4(2) . 2_576 ?
O10 Gd2 Gd1 155.39(19) 2_676 2_576 ?
N4 Gd2 Gd1 40.9(2) 2_576 2_576 ?
O7 Gd2 Gd1 43.32(17) 2_576 2_576 ?
O5 Gd2 Gd2 116.3(2) . 2_676 ?
O3 Gd2 Gd2 89.1(2) . 2_676 ?
O2 Gd2 Gd2 81.1(3) 2_676 2_676 ?
O10 Gd2 Gd2 37.62(19) . 2_676 ?
O9 Gd2 Gd2 95.4(2) . 2_676 ?
O10 Gd2 Gd2 36.64(18) 2_676 2_676 ?
N4 Gd2 Gd2 119.0(3) 2_576 2_676 ?
O7 Gd2 Gd2 162.78(19) 2_576 2_676 ?
Gd1 Gd2 Gd2 127.71(3) 2_576 2_676 ?
O5 Gd2 Gd1 173.7(2) . . ?
O3 Gd2 Gd1 95.1(2) . . ?
O2 Gd2 Gd1 109.2(2) 2_676 . ?
O10 Gd2 Gd1 35.97(17) . . ?
O9 Gd2 Gd1 35.47(19) . . ?
O10 Gd2 Gd1 101.20(19) 2_676 . ?
N4 Gd2 Gd1 68.1(3) 2_576 . ?
O7 Gd2 Gd1 101.63(17) 2_576 . ?
Gd1 Gd2 Gd1 59.99(2) 2_576 . ?
Gd2 Gd2 Gd1 67.76(3) 2_676 . ?
C6 O1 Gd1 142.4(8) . . ?
C6 O2 Gd2 137.5(9) . 2_676 ?
C12 O3 Gd2 134.1(9) . . ?
C18 O5 Gd2 150.9(9) . . ?
C18 O6 Gd1 136.0(8) . 2_676 ?
Gd2 O7 Gd1 94.2(3) 2_576 . ?
Gd1 O9 Gd1 107.9(3) . 2_576 ?
Gd1 O9 Gd2 108.1(3) . . ?
Gd1 O9 Gd2 104.1(3) 2_576 . ?
Gd2 O10 Gd1 108.4(3) . . ?
Gd2 O10 Gd2 105.7(3) . 2_676 ?
Gd1 O10 Gd2 125.6(4) . 2_676 ?
N5 N4 Gd2 128.4(9) . 2_576 ?
N5 N4 Gd1 132.2(9) . . ?
Gd2 N4 Gd1 99.0(4) 2_576 . ?
N6 N5 N4 177.6(18) . . ?
C9 N2 C10 120.0 . . ?
C11 C10 N2 120.0 . . ?
C11 C10 H10 120.0 . . ?
N2 C10 H10 120.0 . . ?
C10 C11 C7 120.0 . . ?
C10 C11 H11 120.0 . . ?
C7 C11 H11 120.0 . . ?
C8 C7 C11 120.0 . . ?
C8 C7 C12 120.8(8) . . ?
C11 C7 C12 119.2(8) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N2 C9 C8 120.0 . . ?
N2 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
O4 C12 O3 125.4(13) . . ?
O4 C12 C7 118.8(12) . . ?
O3 C12 C7 115.8(12) . . ?
C15 N3 C17 120.0 . . ?
N3 C15 C14 120.0 . . ?
N3 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C13 C14 120.0 . . ?
C16 C13 C18 119.5(13) . . ?
C14 C13 C18 120.5(13) . . ?
C13 C16 C17 120.0 . . ?
C13 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 N3 120.0 . . ?
C16 C17 H17 120.0 . . ?
N3 C17 H17 120.0 . . ?
C15A N3A C17A 120.0 . . ?
C14A C15A N3A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
N3A C15A H15A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A C16A 120.0 . . ?
C14A C13A C18 120.9(13) . . ?
C16A C13A C18 119.1(13) . . ?
C17A C16A C13A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C13A C16A H16A 120.0 . . ?
C16A C17A N3A 120.00(6) . . ?
C16A C17A H17A 120.0 . . ?
N3A C17A H17A 120.0 . . ?
O6 C18 O5 125.5(13) . . ?
O6 C18 C13 120.9(13) . . ?
O5 C18 C13 113.6(13) . . ?
O6 C18 C13A 118.6(12) . . ?
O5 C18 C13A 115.8(13) . . ?
C13 C18 C13A 5.0(12) . . ?
C3 N1 C5 120.0 . . ?
C2 C3 N1 120.0 . . ?
C2 C3 H3 120.0 . . ?
N1 C3 H3 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 C4 120.0 . . ?
C2 C1 C6 119.8(12) . . ?
C4 C1 C6 119.7(12) . . ?
C5 C4 C1 120.0 . . ?
C5 C4 H4 120.0 . . ?
C1 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C3A N1A C5A 120.0 . . ?
N1A C3A C2A 120.0 . . ?
N1A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C1A C2A 120.0 . . ?
C4A C1A C6 122.5(13) . . ?
C2A C1A C6 117.5(13) . . ?
C5A C4A C1A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C1A C4A H4A 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
N1A C5A H5A 120.0 . . ?
O1 C6 O2 125.6(13) . . ?
O1 C6 C1A 118.8(12) . . ?
O2 C6 C1A 114.9(13) . . ?
O1 C6 C1 113.8(12) . . ?
O2 C6 C1 120.6(13) . . ?
C1A C6 C1 11.9(11) . . ?
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 O1 2.345(9) . ?
Gd1 O6 2.359(10) 2_676 ?
Gd1 O9 2.369(8) . ?
Gd1 O9 2.373(9) 2_576 ?
Gd1 O10 2.403(7) . ?
Gd1 O1W 2.426(8) . ?
Gd1 N4 2.511(10) . ?
Gd1 O7 2.603(8) . ?
Gd1 Gd2 3.7845(14) 2_576 ?
Gd1 Gd1 3.8333(15) 2_576 ?
Gd1 Gd2 3.8819(12) . ?
Gd2 O5 2.337(8) . ?
Gd2 O3 2.359(9) . ?
Gd2 O2 2.363(9) 2_676 ?
Gd2 O10 2.382(8) . ?
Gd2 O9 2.426(7) . ?
Gd2 O10 2.436(8) 2_676 ?
Gd2 N4 2.465(11) 2_576 ?
Gd2 O7 2.564(9) 2_576 ?
Gd2 Gd1 3.7845(14) 2_576 ?
Gd2 Gd2 3.8412(15) 2_676 ?
O1 C6 1.238(15) . ?
O2 C6 1.266(13) . ?
O2 Gd2 2.363(9) 2_676 ?
O3 C12 1.270(15) . ?
O4 C12 1.242(17) . ?
O5 C18 1.269(14) . ?
O6 C18 1.242(15) . ?
O6 Gd1 2.359(10) 2_676 ?
O7 Gd2 2.564(9) 2_576 ?
O9 Gd1 2.373(9) 2_576 ?
O10 Gd2 2.436(8) 2_676 ?
N4 N5 1.197(15) . ?
N4 Gd2 2.465(11) 2_576 ?
N5 N6 1.132(17) . ?
N2 C9 1.363(5) . ?
N2 C10 1.364(5) . ?
C10 C11 1.363(5) . ?
C10 H10 0.9300 . ?
C11 C7 1.364(5) . ?
C11 H11 0.9300 . ?
C7 C8 1.363(5) . ?
C7 C12 1.550(16) . ?
C8 C9 1.364(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
N3 C15 1.376(14) . ?
N3 C17 1.376(14) . ?
C15 C14 1.376(14) . ?
C15 H15 0.9300 . ?
C14 C13 1.376(14) . ?
C14 H14 0.9300 . ?
C13 C16 1.376(14) . ?
C13 C18 1.52(2) . ?
C16 C17 1.376(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
N3A C15A 1.358(14) . ?
N3A C17A 1.358(14) . ?
C15A C14A 1.358(14) . ?
C15A H15A 0.9300 . ?
C14A C13A 1.358(14) . ?
C14A H14A 0.9300 . ?
C13A C16A 1.358(14) . ?
C13A C18 1.56(2) . ?
C16A C17A 1.358(14) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
N1 C3 1.365(14) . ?
N1 C5 1.365(14) . ?
C3 C2 1.365(14) . ?
C3 H3 0.9300 . ?
C2 C1 1.365(14) . ?
C2 H2 0.9300 . ?
C1 C4 1.365(14) . ?
C1 C6 1.56(2) . ?
C4 C5 1.365(14) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
N1A C3A 1.378(12) . ?
N1A C5A 1.378(12) . ?
C3A C2A 1.378(12) . ?
C3A H3A 0.9300 . ?
C2A C1A 1.378(12) . ?
C2A H2A 0.9300 . ?
C1A C4A 1.378(12) . ?
C1A C6 1.51(2) . ?
C4A C5A 1.378(12) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?
