#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:00:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230015 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/74/7047441.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_7047441
loop_
_publ_author_name
'Shiga, Takuya'
'Miyamoto, Haruka'
'Newton, Graham N.'
'Oshio, Hiroki'
_publ_section_title
;
 Two-electron redox-active tricyano iron(ii) complex with
 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine as a building block for
 coordination polymers.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13402
_journal_page_last               13407
_journal_paper_doi               10.1039/c8dt02315h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C18 H15 Fe Gd N14 O9), 4(C H4 O), H4 O '
_chemical_formula_sum            'C20 H25 Fe Gd N14 O11.5'
_chemical_formula_weight         858.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-06 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.142(3)
_cell_length_b                   10.635(2)
_cell_length_c                   19.470(4)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.34
_cell_volume                     3135.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17194
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.345
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.002
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+27.5077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2704
_reflns_number_total             3706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02315h2.cif
_cod_data_source_block           Comp4
_cod_depositor_comments
'Adding full bibliography for 7047440--7047443.cif.'
_cod_original_formula_sum        'C20 H25 Fe Gd N14 O11.50'
_cod_database_code               7047441
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.27991(10) 0.750000 0.500000 0.0209(3) Uani 1 2 d S T P
Gd1 Gd 0.29179(3) 0.52988(5) 0.250000 0.01638(15) Uani 1 2 d S T P
N1 N 0.4026(6) 0.750000 0.500000 0.0214(19) Uani 1 2 d S T P
N2 N 0.5357(5) 0.8384(7) 0.4618(3) 0.0320(16) Uani 1 1 d . . .
N3 N 0.3031(4) 0.8940(6) 0.4386(3) 0.0256(14) Uani 1 1 d . . .
N4 N 0.4222(5) 1.0072(8) 0.3847(4) 0.047(2) Uani 1 1 d . . .
N5 N 0.7128(5) 0.8288(7) 0.4557(3) 0.0360(17) Uani 1 1 d . . .
N6 N 0.2694(6) 0.5983(7) 0.3670(4) 0.050(2) Uani 1 1 d . . .
N7 N 0.0808(9) 0.750000 0.500000 0.073(4) Uani 1 2 d S T P
N8 N 0.1759(6) 0.3119(9) 0.250000 0.0228(19) Uani 1 2 d S T P
N9 N 0.4047(6) 0.7521(10) 0.250000 0.031(2) Uani 1 2 d S T P
C1 C 0.4484(5) 0.8346(8) 0.4638(4) 0.0291(18) Uani 1 1 d . . .
C2 C 0.5758(8) 0.750000 0.500000 0.030(3) Uani 1 2 d S T P
C3 C 0.3888(6) 0.9192(8) 0.4261(4) 0.0325(19) Uani 1 1 d . . .
C4 C 0.2446(6) 0.9663(9) 0.4036(4) 0.0359(19) Uani 1 1 d . . .
H1 H 0.183140 0.951888 0.409385 0.043 Uiso 1 1 calc R U .
C5 C 0.2725(7) 1.0606(9) 0.3596(5) 0.049(3) Uani 1 1 d . . .
H2 H 0.231130 1.112879 0.336507 0.059 Uiso 1 1 calc R U .
C6 C 0.3628(7) 1.0764(11) 0.3503(6) 0.056(3) Uani 1 1 d . . .
H3 H 0.383043 1.137857 0.318589 0.067 Uiso 1 1 calc R U .
C7 C 0.6757(8) 0.750000 0.500000 0.030(3) Uani 1 2 d S T P
C8 C 0.8012(6) 0.8293(8) 0.4572(4) 0.0337(19) Uani 1 1 d . . .
H4 H 0.832288 0.885637 0.428095 0.040 Uiso 1 1 calc R U .
C9 C 0.8489(8) 0.750000 0.500000 0.037(3) Uani 1 2 d S T P
H5 H 0.911636 0.750000 0.500001 0.045 Uiso 1 2 calc R U P
C10 C 0.2733(6) 0.6496(8) 0.4188(4) 0.033(2) Uani 1 1 d . . .
C11 C 0.1553(10) 0.750000 0.500000 0.050(4) Uani 1 2 d S T P
O1 O 0.2021(7) 0.3605(9) 0.1981(3) 0.101(4) Uani 1 1 d . . .
O2 O 0.1306(6) 0.2170(8) 0.250000 0.039(2) Uani 1 2 d S T P
O3 O 0.4365(5) 0.6409(9) 0.250000 0.048(3) Uani 1 2 d S T P
O4 O 0.3256(6) 0.7593(8) 0.250000 0.046(3) Uani 1 2 d S T P
O5 O 0.4492(7) 0.8465(10) 0.250000 0.094(5) Uani 1 2 d S T P
O6 O 0.3848(5) 0.4032(10) 0.3225(4) 0.081(3) Uani 1 1 d D . .
H61 H 0.421(8) 0.462(9) 0.326(6) 0.097 Uiso 1 1 d D U .
H62 H 0.372(8) 0.386(11) 0.363(2) 0.097 Uiso 1 1 d D U .
O7 O 0.1498(5) 0.6318(9) 0.250000 0.043(2) Uani 1 2 d DS T P
H71 H 0.104(3) 0.590(4) 0.250000 0.051 Uiso 1 2 d DS U P
H72 H 0.121997 0.710237 0.250000 0.051 Uiso 1 2 d DS U P
O8 O 0.0208(18) 0.000(3) 0.3567(18) 0.39(2) Uani 1 1 d D . .
H9 H 0.051444 -0.010626 0.392212 0.587 Uiso 1 1 calc DR U .
C12 C -0.0390(18) 0.096(3) 0.3681(10) 0.46(5) Uani 1 1 d D . .
H10 H -0.027291 0.165347 0.336020 0.695 Uiso 1 1 calc DR U .
H11 H -0.032912 0.126806 0.415351 0.695 Uiso 1 1 calc R U .
H12 H -0.099080 0.064780 0.360945 0.695 Uiso 1 1 calc DR U .
O9 O 0.2865(12) 0.9729(18) 0.2762(8) 0.013(3) Uiso 0.25 1 d D . P
H91 H 0.331(2) 0.979(10) 0.250000 0.016 Uiso 1 2 d DS U P
H92 H 0.244(3) 0.956(9) 0.250000 0.016 Uiso 1 2 d DS U P
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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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
N1 Fe1 C11 180.0 . .
N1 Fe1 C10 93.0(3) . 3_566
C11 Fe1 C10 87.0(3) . 3_566
N1 Fe1 C10 93.0(3) . .
C11 Fe1 C10 87.0(3) . .
C10 Fe1 C10 174.0(6) 3_566 .
N1 Fe1 N3 79.77(19) . .
C11 Fe1 N3 100.23(19) . .
C10 Fe1 N3 94.4(3) 3_566 .
C10 Fe1 N3 86.7(3) . .
N1 Fe1 N3 79.77(19) . 3_566
C11 Fe1 N3 100.23(19) . 3_566
C10 Fe1 N3 86.7(3) 3_566 3_566
C10 Fe1 N3 94.4(3) . 3_566
N3 Fe1 N3 159.5(4) . 3_566
O6 Gd1 O6 71.8(4) . 6_556
O6 Gd1 O7 140.78(19) . .
O6 Gd1 O7 140.78(19) 6_556 .
O6 Gd1 N6 72.4(3) . .
O6 Gd1 N6 143.5(3) 6_556 .
O7 Gd1 N6 74.9(2) . .
O6 Gd1 N6 143.5(3) . 6_556
O6 Gd1 N6 72.4(3) 6_556 6_556
O7 Gd1 N6 74.9(2) . 6_556
N6 Gd1 N6 141.2(4) . 6_556
O6 Gd1 O1 98.8(4) . .
O6 Gd1 O1 71.0(3) 6_556 .
O7 Gd1 O1 80.7(4) . .
N6 Gd1 O1 121.9(3) . .
N6 Gd1 O1 75.9(3) 6_556 .
O6 Gd1 O1 70.9(3) . 6_556
O6 Gd1 O1 98.8(4) 6_556 6_556
O7 Gd1 O1 80.7(4) . 6_556
N6 Gd1 O1 75.9(3) . 6_556
N6 Gd1 O1 121.9(3) 6_556 6_556
O1 Gd1 O1 48.3(3) . 6_556
O6 Gd1 O3 75.5(3) . .
O6 Gd1 O3 75.5(3) 6_556 .
O7 Gd1 O3 124.9(3) . .
N6 Gd1 O3 88.9(2) . .
N6 Gd1 O3 88.9(2) 6_556 .
O1 Gd1 O3 146.0(3) . .
O1 Gd1 O3 146.0(3) 6_556 .
O6 Gd1 O4 115.3(3) . .
O6 Gd1 O4 115.3(3) 6_556 .
O7 Gd1 O4 75.1(3) . .
N6 Gd1 O4 74.6(2) . .
N6 Gd1 O4 74.6(2) 6_556 .
O1 Gd1 O4 145.7(3) . .
O1 Gd1 O4 145.7(3) 6_556 .
O3 Gd1 O4 49.8(3) . .
O6 Gd1 N8 84.6(3) . .
O6 Gd1 N8 84.6(3) 6_556 .
O7 Gd1 N8 79.6(3) . .
N6 Gd1 N8 98.9(2) . .
N6 Gd1 N8 98.9(2) 6_556 .
O1 Gd1 N8 24.14(16) . .
O1 Gd1 N8 24.14(16) 6_556 .
O3 Gd1 N8 155.4(3) . .
O4 Gd1 N8 154.7(3) . .
O6 Gd1 N9 96.3(3) . .
O6 Gd1 N9 96.3(3) 6_556 .
O7 Gd1 N9 99.1(3) . .
N6 Gd1 N9 80.7(2) . .
N6 Gd1 N9 80.7(2) 6_556 .
O1 Gd1 N9 155.84(16) . .
O1 Gd1 N9 155.84(16) 6_556 .
O3 Gd1 N9 25.8(3) . .
O4 Gd1 N9 24.0(3) . .
N8 Gd1 N9 178.8(3) . .
O6 Gd1 H61 19.1(11) . .
O6 Gd1 H61 75(3) 6_556 .
O7 Gd1 H61 144(3) . .
N6 Gd1 H61 69(3) . .
N6 Gd1 H61 138(2) 6_556 .
O1 Gd1 H61 116.9(16) . .
O1 Gd1 H61 88.7(13) 6_556 .
O3 Gd1 H61 57.4(12) . .
O4 Gd1 H61 96.8(14) . .
N8 Gd1 H61 103.7(11) . .
N9 Gd1 H61 77.3(11) . .
C1 N1 C1 117.5(9) . 3_566
C1 N1 Fe1 121.2(5) . .
C1 N1 Fe1 121.2(5) 3_566 .
C1 N2 C2 114.5(8) . .
C3 N3 C4 115.1(7) . .
C3 N3 Fe1 115.8(5) . .
C4 N3 Fe1 128.9(6) . .
C3 N4 C6 115.6(8) . .
C7 N5 C8 114.3(8) . .
C10 N6 Gd1 164.6(8) . .
O1 N8 O1 114.4(10) . 6_556
O1 N8 O2 122.8(5) . .
O1 N8 O2 122.8(5) 6_556 .
O1 N8 Gd1 57.2(5) . .
O1 N8 Gd1 57.2(5) 6_556 .
O2 N8 Gd1 177.1(7) . .
O4 N9 O5 120.1(12) . .
O4 N9 O3 115.8(10) . .
O5 N9 O3 124.1(10) . .
O4 N9 Gd1 57.8(6) . .
O5 N9 Gd1 177.9(9) . .
O3 N9 Gd1 58.0(5) . .
N2 C1 N1 123.7(7) . .
N2 C1 C3 125.4(7) . .
N1 C1 C3 110.9(7) . .
N2 C2 N2 126.2(11) . 3_566
N2 C2 C7 116.9(6) . .
N2 C2 C7 116.9(6) 3_566 .
N4 C3 N3 127.9(8) . .
N4 C3 C1 119.9(8) . .
N3 C3 C1 112.2(7) . .
N3 C4 C5 121.5(9) . .
N3 C4 H1 119.2 . .
C5 C4 H1 119.2 . .
C4 C5 C6 117.9(9) . .
C4 C5 H2 121.1 . .
C6 C5 H2 121.1 . .
N4 C6 C5 121.9(9) . .
N4 C6 H3 119.0 . .
C5 C6 H3 119.0 . .
N5 C7 N5 129.9(11) . 3_566
N5 C7 C2 115.1(6) . .
N5 C7 C2 115.1(6) 3_566 .
N5 C8 C9 122.1(8) . .
N5 C8 H4 119.0 . .
C9 C8 H4 119.0 . .
C8 C9 C8 117.3(11) . 3_566
C8 C9 H5 121.4 . .
C8 C9 H5 121.4 3_566 .
N6 C10 Fe1 174.3(7) . .
N7 C11 Fe1 180.0 . .
N8 O1 Gd1 98.7(5) . .
N9 O3 Gd1 96.2(6) . .
N9 O4 Gd1 98.2(7) . .
Gd1 O6 H61 90(10) . .
Gd1 O6 H62 123(10) . .
H61 O6 H62 103(5) . .
Gd1 O7 H71 120(4) . .
Gd1 O7 H72 143.6(7) . .
H71 O7 H72 96(4) . .
C12 O8 H9 109.5 . .
O8 C12 H10 109.5 . .
O8 C12 H11 109.5 . .
H10 C12 H11 109.5 . .
O8 C12 H12 109.5 . .
H10 C12 H12 109.5 . .
H11 C12 H12 109.5 . .
O9 O9 H91 52.9(15) 6_556 .
O9 O9 H92 52.9(15) 6_556 .
H91 O9 H92 105(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.858(9) .
Fe1 C11 1.887(15) .
Fe1 C10 1.910(8) 3_566
Fe1 C10 1.910(8) .
Fe1 N3 1.974(6) .
Fe1 N3 1.974(6) 3_566
Gd1 O6 2.407(7) .
Gd1 O6 2.407(7) 6_556
Gd1 O7 2.408(8) .
Gd1 N6 2.416(7) .
Gd1 N6 2.416(7) 6_556
Gd1 O1 2.471(7) .
Gd1 O1 2.472(7) 6_556
Gd1 O3 2.489(8) .
Gd1 O4 2.493(8) .
Gd1 N8 2.907(9) .
Gd1 N9 2.917(10) .
Gd1 H61 2.55(13) .
N1 C1 1.336(9) .
N1 C1 1.336(9) 3_566
N2 C1 1.323(10) .
N2 C2 1.344(8) .
N3 C3 1.348(11) .
N3 C4 1.356(10) .
N4 C3 1.335(11) .
N4 C6 1.342(12) .
N5 C7 1.328(8) .
N5 C8 1.338(10) .
N6 C10 1.149(10) .
N7 C11 1.128(17) .
N8 O1 1.203(8) .
N8 O1 1.203(8) 6_556
N8 O2 1.221(12) .
N9 O4 1.201(12) .
N9 O5 1.208(13) .
N9 O3 1.277(13) .
C1 C3 1.470(11) .
C2 C7 1.513(16) .
C4 C5 1.385(13) .
C4 H1 0.9500 .
C5 C6 1.390(14) .
C5 H2 0.9500 .
C6 H3 0.9500 .
C8 C9 1.388(10) .
C8 H4 0.9500 .
C9 H5 0.9500 .
O6 H61 0.83(2) .
O6 H62 0.83(2) .
O7 H71 0.82(2) .
O7 H72 0.934(9) .
O8 C12 1.381(18) .
O8 H9 0.8400 .
C12 H10 0.9800 .
C12 H11 0.9800 .
C12 H12 0.9800 .
O9 O9 1.02(3) 6_556
O9 H91 0.845(18) .
O9 H92 0.844(18) .
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_4
C10 Fe1 N1 C1 -94.0(5) 3_566 .
C10 Fe1 N1 C1 86.0(5) . .
N3 Fe1 N1 C1 -0.1(5) . .
N3 Fe1 N1 C1 179.9(5) 3_566 .
C10 Fe1 N1 C1 86.0(5) 3_566 3_566
C10 Fe1 N1 C1 -94.0(5) . 3_566
N3 Fe1 N1 C1 179.9(5) . 3_566
N3 Fe1 N1 C1 -0.1(5) 3_566 3_566
C2 N2 C1 N1 -0.6(11) . .
C2 N2 C1 C3 -179.1(7) . .
C1 N1 C1 N2 0.3(6) 3_566 .
Fe1 N1 C1 N2 -179.7(6) . .
C1 N1 C1 C3 179.0(8) 3_566 .
Fe1 N1 C1 C3 -1.0(8) . .
C1 N2 C2 N2 0.3(5) . 3_566
C1 N2 C2 C7 -179.7(5) . .
C6 N4 C3 N3 -1.9(15) . .
C6 N4 C3 C1 177.2(9) . .
C4 N3 C3 N4 1.2(13) . .
Fe1 N3 C3 N4 177.1(8) . .
C4 N3 C3 C1 -178.0(7) . .
Fe1 N3 C3 C1 -2.1(9) . .
N2 C1 C3 N4 1.3(14) . .
N1 C1 C3 N4 -177.3(7) . .
N2 C1 C3 N3 -179.4(8) . .
N1 C1 C3 N3 1.9(10) . .
C3 N3 C4 C5 -1.4(13) . .
Fe1 N3 C4 C5 -176.6(7) . .
N3 C4 C5 C6 2.3(15) . .
C3 N4 C6 C5 2.7(16) . .
C4 C5 C6 N4 -3.0(17) . .
C8 N5 C7 N5 -1.1(6) . 3_566
C8 N5 C7 C2 178.9(6) . .
N2 C2 C7 N5 -7.4(5) . .
N2 C2 C7 N5 172.6(5) 3_566 .
N2 C2 C7 N5 172.6(5) . 3_566
N2 C2 C7 N5 -7.4(5) 3_566 3_566
C7 N5 C8 C9 2.3(11) . .
N5 C8 C9 C8 -1.2(6) . 3_566
O1 N8 O1 Gd1 -0.5(15) 6_556 .
O2 N8 O1 Gd1 -176.5(9) . .
O4 N9 O3 Gd1 0.0 . .
O5 N9 O3 Gd1 180.0 . .
O5 N9 O4 Gd1 180.0 . .
O3 N9 O4 Gd1 0.0 . .
