#------------------------------------------------------------------------------
#$Date: 2021-09-07 11:31:01 +0300 (Tue, 07 Sep 2021) $
#$Revision: 269017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564574.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_1564574
loop_
_publ_author_name
'Lan, Hai-Ming'
'Yang, Ru-Xia'
'Yang, Li-Zhen'
'Zhu, Peng-Yin'
'Wang, Lu-Lu'
'Yu, Yu-Ming'
'Wang, Duo-Zhi'
_publ_section_title
;
 Lanthanide complexes based on the linear bifunctional ligand: Synthesis,
 structure regulation and magnetic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119593
_journal_paper_doi               10.1016/j.ica.2020.119593
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         '1(C153 H105 Gd7 N36 O32), 6(H2 O), 2(Cl)'
_chemical_formula_sum            'C153 H117 Cl2 Gd7 N36 O38'
_chemical_formula_weight         4239.38
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   21.9624(4)
_cell_length_b                   21.9624(4)
_cell_length_c                   20.8625(11)
_cell_measurement_reflns_used    9362
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.348
_cell_measurement_theta_min      2.353
_cell_volume                     8714.8(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.05
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            110964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.227
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.3623.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       block
_exptl_crystal_F_000             4146
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.071
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+44.7831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4793
_reflns_number_total             6117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            6.cif
_cod_data_source_block           222_sq
_cod_original_cell_volume        8714.8(6)
_cod_database_code               1564574
_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_max   0.753
_shelx_estimated_absorpt_t_min   0.515
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C16-C17
 2.1 with sigma of 0.02
 C17-C15
 2.1 with sigma of 0.02
 H7B-H6A
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim C5 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
N3 \\sim C17 \\sim N4: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O1 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34B) = Uanis(C34A) = Uanis(C33A) = Uanis(C33B)
4. Others
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=1-FVAR(1)
 Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=FVAR(1)
 Fixed Sof: C3(0.5) C4(0.5)
5.a Free rotating group:
 O7(H7A,H7B)
5.b Rotating group:
 O6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 N6(H6), C28(H28), C21(H21), C27(H27), C15(H15), N1(H1), C20(H20), C24(H24),
 C7(H7), C32(H32), C16(H16), C13(H13), C14(H14), C30(H30), C31(H31), C11(H11),
 C10(H10), C17(H17), C33B(H33B), C34B(H34B), C33A(H33A), C34A(H34A)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.44382(2) 0.75606(2) 0.60217(2) 0.02833(9) Uani 1 1 d . . . . .
Gd2 Gd 0.333333 0.666667 0.750000 0.03188(15) Uani 1 6 d S T P . .
O5 O 0.40058(18) 0.65544(18) 0.66982(18) 0.0334(8) Uani 1 1 d . . . . .
O4 O 0.333333 0.666667 0.5576(3) 0.0272(12) Uani 1 3 d S T P . .
O6 O 0.45681(19) 0.76307(19) 0.4840(2) 0.0392(9) Uani 1 1 d . . . . .
H6A H 0.448228 0.720420 0.465934 0.059 Uiso 1 1 d DGR . . . .
H6B H 0.503274 0.793652 0.471134 0.059 Uiso 1 1 d GR . . . .
O3 O 0.42146(18) 0.84503(18) 0.5707(2) 0.0379(9) Uani 1 1 d . . . . .
O2 O 0.50222(18) 0.69288(18) 0.5744(2) 0.0361(8) Uani 1 1 d . . . . .
N5 N 0.7095(2) 0.5729(3) 0.5785(3) 0.0484(13) Uani 1 1 d . . . . .
N7 N 1.0498(2) 0.7230(3) 0.5854(3) 0.0470(13) Uani 1 1 d . . . . .
N6 N 0.7368(2) 0.6850(3) 0.5811(4) 0.067(2) Uani 1 1 d . . . . .
H6 H 0.762565 0.731147 0.582416 0.080 Uiso 1 1 calc R . . . .
O7 O 0.4279(3) 0.6405(3) 0.4230(3) 0.0640(13) Uani 1 1 d . . . . .
H7A H 0.420375 0.640871 0.382102 0.096 Uiso 1 1 d G . . . .
H7B H 0.466988 0.639499 0.425409 0.096 Uiso 1 1 d DG . . . .
C28 C 0.9272(3) 0.6306(3) 0.5857(3) 0.0435(14) Uani 1 1 d . . . . .
H28 H 0.941086 0.596044 0.588225 0.052 Uiso 1 1 calc R . . . .
C22 C 0.6482(3) 0.5760(3) 0.5781(3) 0.0410(13) Uani 1 1 d . . . . .
N8 N 1.1501(3) 0.7219(3) 0.5855(3) 0.0587(17) Uani 1 1 d . . . . .
C21 C 0.5783(3) 0.5227(3) 0.5757(3) 0.0458(15) Uani 1 1 d . . . . .
H21 H 0.566034 0.474613 0.575341 0.055 Uiso 1 1 calc R . . . .
N3 N 1.0372(4) 1.3617(4) 0.750000 0.057(2) Uani 1 2 d S TU P . .
C25 C 0.7610(3) 0.6391(4) 0.5795(4) 0.061(2) Uani 1 1 d . . . . .
C27 C 0.8560(3) 0.6103(3) 0.5850(4) 0.0516(17) Uani 1 1 d . . . . .
H27 H 0.821301 0.561965 0.588021 0.062 Uiso 1 1 calc R . . . .
C15 C 1.0964(6) 1.3613(5) 0.750000 0.097(5) Uani 1 2 d DS T P . .
H15 H 1.101773 1.320935 0.750000 0.116 Uiso 1 2 calc RS T P . .
C2 C 0.5586(4) 0.9180(4) 0.750000 0.053(2) Uani 1 2 d S T P . .
C8 C 0.7605(5) 1.1259(5) 0.750000 0.057(3) Uani 1 2 d S T P . .
N1 N 0.7451(4) 1.0591(4) 0.750000 0.057(2) Uani 1 2 d S T P . .
H1 H 0.775945 1.044622 0.750000 0.069 Uiso 1 2 calc RS T P . .
C19 C 0.5442(3) 0.6124(3) 0.5745(3) 0.0344(11) Uani 1 1 d . . . . .
O1 O 0.4890(4) 0.8108(3) 0.6998(3) 0.0916(18) Uani 1 1 d . U . . .
C20 C 0.5273(3) 0.5417(3) 0.5738(3) 0.0417(14) Uani 1 1 d . . . . .
H20 H 0.479231 0.505962 0.571851 0.050 Uiso 1 1 calc R . . . .
C12 C 0.9673(5) 1.3026(5) 0.750000 0.056(2) Uani 1 2 d S T P . .
C23 C 0.6645(3) 0.6462(3) 0.5801(3) 0.0471(15) Uani 1 1 d . . . . .
C24 C 0.6130(3) 0.6653(3) 0.5778(4) 0.0476(16) Uani 1 1 d . . . . .
H24 H 0.625008 0.713251 0.578385 0.057 Uiso 1 1 calc R . . . .
C7 C 0.6291(4) 0.9444(5) 0.750000 0.051(2) Uani 1 2 d S T P . .
H7 H 0.647897 0.913708 0.750000 0.061 Uiso 1 2 calc RS T P . .
C26 C 0.8361(3) 0.6609(4) 0.5800(4) 0.063(2) Uani 1 1 d . . . . .
N4 N 1.1256(4) 1.4722(4) 0.750000 0.076(3) Uani 1 2 d S TU P . .
C1 C 0.5084(4) 0.8411(5) 0.750000 0.0424(18) Uani 1 2 d S TU P . .
C18 C 0.4864(3) 0.6295(3) 0.5732(3) 0.0353(12) Uani 1 1 d . . . . .
C6 C 0.6732(4) 1.0163(4) 0.750000 0.047(2) Uani 1 2 d S TU P . .
C32 C 1.0823(3) 0.6850(3) 0.5808(3) 0.0458(15) Uani 1 1 d . . . . .
H32 H 1.057634 0.635454 0.574775 0.055 Uiso 1 1 calc R . . . .
C9 C 0.8327(5) 1.1871(5) 0.750000 0.058(3) Uani 1 2 d S T P . .
C29 C 0.9773(3) 0.7006(3) 0.5827(3) 0.0452(15) Uani 1 1 d . . . . .
C16 C 1.1490(5) 1.4295(5) 0.750000 0.078(4) Uani 1 2 d DS T P . .
H16 H 1.197548 1.443663 0.750000 0.094 Uiso 1 2 calc RS T P . .
C13 C 0.9095(5) 1.3110(5) 0.750000 0.064(3) Uani 1 2 d S T P . .
H13 H 0.915765 1.356994 0.750000 0.077 Uiso 1 2 calc RS T P . .
C14 C 0.8423(5) 1.2535(5) 0.750000 0.065(3) Uani 1 2 d S T P . .
H14 H 0.802800 1.260244 0.750000 0.078 Uiso 1 2 calc RS T P . .
C30 C 0.9575(4) 0.7505(4) 0.5773(6) 0.085(3) Uani 1 1 d . . . . .
H30 H 0.992232 0.798900 0.575374 0.102 Uiso 1 1 calc R . . . .
C5 C 0.6476(5) 1.0626(6) 0.750000 0.074(3) Uani 1 2 d S TU P . .
C31 C 0.8870(4) 0.7303(4) 0.5746(7) 0.111(4) Uani 1 1 d . . . . .
H31 H 0.873684 0.764934 0.568974 0.133 Uiso 1 1 calc R . . . .
C11 C 0.9578(6) 1.2366(6) 0.750000 0.119(7) Uani 1 2 d S T P . .
H11 H 0.997230 1.229827 0.750000 0.143 Uiso 1 2 calc RS T P . .
C10 C 0.8899(6) 1.1788(6) 0.750000 0.108(6) Uani 1 2 d S T P . .
H10 H 0.883618 1.132740 0.750000 0.130 Uiso 1 2 calc RS T P . .
N2 N 0.7033(5) 1.1303(5) 0.750000 0.091(3) Uani 1 2 d S TU P . .
C17 C 1.0555(5) 1.4295(6) 0.750000 0.088(3) Uani 1 2 d DS TU P . .
H17 H 1.022752 1.445707 0.750000 0.106 Uiso 1 2 calc RS T P . .
Cl1 Cl 1.000000 1.000000 0.60841(17) 0.0559(8) Uani 1 3 d S T P . .
C3 C 0.5326(6) 0.9613(6) 0.7210(6) 0.047(3) Uani 0.5 1 d . . . . .
C4 C 0.5756(7) 1.0343(7) 0.7194(8) 0.063(3) Uani 0.5 1 d . U . . .
C33B C 1.1618(5) 0.7860(5) 0.6146(6) 0.0516(18) Uani 0.645(8) 1 d . . . A 1
H33B H 1.204859 0.821136 0.632626 0.062 Uiso 0.645(8) 1 calc R . . A 1
C34B C 1.1019(5) 0.7885(5) 0.6121(6) 0.0516(18) Uani 0.645(8) 1 d . . . A 1
H34B H 1.095417 0.826262 0.625469 0.062 Uiso 0.645(8) 1 calc R . . A 1
C33A C 1.1614(9) 0.7854(9) 0.5603(11) 0.0516(18) Uani 0.355(8) 1 d . . . A 2
H33A H 1.205742 0.822284 0.546165 0.062 Uiso 0.355(8) 1 calc R . . A 2
C34A C 1.0998(9) 0.7880(9) 0.5586(11) 0.0516(18) Uani 0.355(8) 1 d . . . A 2
H34A H 1.092887 0.824740 0.543044 0.062 Uiso 0.355(8) 1 calc R . . A 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'
Cl Cl 0.1484 0.1585 '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
Gd1 Gd1 Gd1 59.999(1) 3_665 5_565
Gd2 Gd1 Gd1 59.493(3) . 5_565
Gd2 Gd1 Gd1 59.493(3) . 3_665
O5 Gd1 Gd1 38.90(8) . 5_565
O5 Gd1 Gd1 77.96(8) . 3_665
O5 Gd1 Gd1 36.66(8) 3_665 3_665
O5 Gd1 Gd1 76.74(8) 3_665 5_565
O5 Gd1 Gd2 36.35(8) 3_665 .
O5 Gd1 Gd2 35.53(8) . .
O5 Gd1 O5 69.72(16) . 3_665
O5 Gd1 O4 72.65(14) . .
O5 Gd1 O6 128.83(12) . .
O5 Gd1 O2 71.66(12) . .
O5 Gd1 N8 126.78(16) . 5_675
O5 Gd1 N8 135.25(16) 3_665 5_675
O4 Gd1 Gd1 36.92(7) . 5_565
O4 Gd1 Gd1 36.92(7) . 3_665
O4 Gd1 Gd2 76.73(13) . .
O4 Gd1 O5 70.54(14) . 3_665
O4 Gd1 O6 72.87(16) . .
O4 Gd1 N8 149.2(2) . 5_675
O6 Gd1 Gd1 93.90(9) . 5_565
O6 Gd1 Gd1 95.59(9) . 3_665
O6 Gd1 Gd2 149.56(9) . .
O6 Gd1 O5 129.35(12) . 3_665
O6 Gd1 N8 76.55(18) . 5_675
O3 Gd1 Gd1 126.87(9) . 5_565
O3 Gd1 Gd1 69.60(9) . 3_665
O3 Gd1 Gd2 108.22(9) . .
O3 Gd1 O5 142.14(12) . .
O3 Gd1 O5 72.62(12) . 3_665
O3 Gd1 O4 91.49(10) . .
O3 Gd1 O6 74.60(13) . .
O3 Gd1 O2 144.91(14) . .
O3 Gd1 N8 83.86(15) . 5_675
O2 Gd1 Gd1 127.68(8) . 3_665
O2 Gd1 Gd1 69.72(8) . 5_565
O2 Gd1 Gd2 106.65(9) . .
O2 Gd1 O5 140.95(12) . 3_665
O2 Gd1 O4 92.72(10) . .
O2 Gd1 O6 73.47(13) . .
O2 Gd1 N8 74.96(14) . 5_675
N8 Gd1 Gd1 144.66(11) 5_675 5_565
N8 Gd1 Gd1 153.45(12) 5_675 3_665
N8 Gd1 Gd2 133.60(16) 5_675 .
O1 Gd1 Gd1 118.12(17) . 5_565
O1 Gd1 Gd1 108.04(18) . 3_665
O1 Gd1 Gd2 63.45(19) . .
O1 Gd1 O5 71.4(2) . 3_665
O1 Gd1 O5 80.16(18) . .
O1 Gd1 O4 138.9(2) . .
O1 Gd1 O6 146.6(2) . .
O1 Gd1 O3 91.59(18) . .
O1 Gd1 O2 107.42(18) . .
O1 Gd1 N8 71.8(2) . 5_675
Gd1 Gd2 Gd1 61.011(6) 12_667 10_557
Gd1 Gd2 Gd1 108.231(8) 5_565 8_567
Gd1 Gd2 Gd1 145.916(3) 3_665 8_567
Gd1 Gd2 Gd1 61.011(7) 3_665 5_565
Gd1 Gd2 Gd1 108.231(8) 10_557 .
Gd1 Gd2 Gd1 145.916(3) 10_557 5_565
Gd1 Gd2 Gd1 145.916(3) 12_667 5_565
Gd1 Gd2 Gd1 61.011(7) 5_565 .
Gd1 Gd2 Gd1 145.916(3) 12_667 .
Gd1 Gd2 Gd1 61.011(6) 3_665 .
Gd1 Gd2 Gd1 61.011(6) 12_667 8_567
Gd1 Gd2 Gd1 61.011(6) 10_557 8_567
Gd1 Gd2 Gd1 145.916(4) 3_665 10_557
Gd1 Gd2 Gd1 145.916(3) 8_567 .
Gd1 Gd2 Gd1 108.231(8) 3_665 12_667
O5 Gd2 Gd1 171.71(9) 5_565 10_557
O5 Gd2 Gd1 171.71(9) 3_665 8_567
O5 Gd2 Gd1 113.37(9) 8_567 3_665
O5 Gd2 Gd1 79.84(9) 8_567 10_557
O5 Gd2 Gd1 113.37(9) . 8_567
O5 Gd2 Gd1 36.56(9) 10_557 10_557
O5 Gd2 Gd1 171.71(9) 8_567 .
O5 Gd2 Gd1 111.27(9) . 10_557
O5 Gd2 Gd1 36.56(9) 8_567 8_567
O5 Gd2 Gd1 111.27(8) 12_667 3_665
O5 Gd2 Gd1 36.56(9) 3_665 3_665
O5 Gd2 Gd1 79.84(9) . 3_665
O5 Gd2 Gd1 39.71(8) 3_665 .
O5 Gd2 Gd1 171.71(9) 12_667 5_565
O5 Gd2 Gd1 36.56(9) . .
O5 Gd2 Gd1 79.84(9) 3_665 5_565
O5 Gd2 Gd1 111.27(8) 5_565 8_567
O5 Gd2 Gd1 36.56(9) 5_565 5_565
O5 Gd2 Gd1 39.71(8) 10_557 8_567
O5 Gd2 Gd1 111.27(8) 8_567 5_565
O5 Gd2 Gd1 79.84(9) 10_557 12_667
O5 Gd2 Gd1 113.37(9) 10_557 5_565
O5 Gd2 Gd1 39.71(8) 5_565 3_665
O5 Gd2 Gd1 39.71(8) . 5_565
O5 Gd2 Gd1 113.37(9) 12_667 .
O5 Gd2 Gd1 36.56(9) 12_667 12_667
O5 Gd2 Gd1 79.84(9) 5_565 .
O5 Gd2 Gd1 111.27(8) 3_665 12_667
O5 Gd2 Gd1 111.27(9) 10_557 .
O5 Gd2 Gd1 113.37(9) 5_565 12_667
O5 Gd2 Gd1 113.37(9) 3_665 10_557
O5 Gd2 Gd1 39.71(8) 8_567 12_667
O5 Gd2 Gd1 79.84(9) 12_667 8_567
O5 Gd2 Gd1 39.71(8) 12_667 10_557
O5 Gd2 Gd1 171.71(9) . 12_667
O5 Gd2 Gd1 171.71(9) 10_557 3_665
O5 Gd2 O5 73.94(14) 8_567 10_557
O5 Gd2 O5 73.94(14) 12_667 8_567
O5 Gd2 O5 139.36(7) 3_665 10_557
O5 Gd2 O5 139.37(7) 12_667 .
O5 Gd2 O5 92.03(18) 5_565 8_567
O5 Gd2 O5 73.94(14) 3_665 .
O5 Gd2 O5 73.94(14) 3_665 5_565
O5 Gd2 O5 139.36(7) 8_567 .
O5 Gd2 O5 139.36(7) 3_665 8_567
O5 Gd2 O5 92.03(17) 10_557 .
O5 Gd2 O5 73.94(14) 12_667 10_557
O5 Gd2 O5 92.03(17) 12_667 3_665
O5 Gd2 O5 139.36(7) 5_565 10_557
O5 Gd2 O5 139.36(7) 12_667 5_565
O5 Gd2 O5 73.94(14) 5_565 .
Gd1 O5 Gd1 104.44(14) . 5_565
Gd2 O5 Gd1 103.94(13) . 5_565
Gd2 O5 Gd1 107.91(13) . .
Gd1 O4 Gd1 106.15(15) 3_665 5_565
Gd1 O4 Gd1 106.15(15) . 5_565
Gd1 O4 Gd1 106.15(15) 3_665 .
Gd1 O6 H6A 112.3 . .
Gd1 O6 H6B 112.3 . .
H6A O6 H6B 101.7 . .
C18 O3 Gd1 137.3(3) 3_665 .
C18 O2 Gd1 136.0(3) . .
C25 N5 C22 105.4(5) . .
C32 N7 C29 129.4(5) . .
C32 N7 C34B 104.3(5) . .
C32 N7 C34A 102.3(8) . .
C29 N7 C34B 124.1(6) . .
C34A N7 C29 120.6(8) . .
C25 N6 H6 126.3 . .
C25 N6 C23 107.4(5) . .
C23 N6 H6 126.3 . .
H7A O7 H7B 104.6 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C29 C28 C27 119.9(5) . .
N5 C22 C21 130.7(5) . .
N5 C22 C23 109.6(5) . .
C21 C22 C23 119.8(5) . .
C32 N8 Gd1 132.3(4) . 3_765
C32 N8 C33B 103.4(5) . .
C32 N8 C33A 99.9(8) . .
C33B N8 Gd1 117.3(5) . 3_765
C22 C21 H21 121.1 . .
C20 C21 C22 117.9(5) . .
C20 C21 H21 121.1 . .
C15 N3 C12 127.9(9) . .
C15 N3 C17 105.2(8) . .
C17 N3 C12 126.9(9) . .
N5 C25 N6 112.3(5) . .
N5 C25 C26 124.3(6) . .
N6 C25 C26 123.4(6) . .
C28 C27 H27 120.1 . .
C26 C27 C28 119.8(6) . .
C26 C27 H27 120.1 . .
N3 C15 H15 126.5 . .
N3 C15 C16 107.0(9) . .
C16 C15 H15 126.5 . .
C7 C2 C1 121.7(8) . .
C7 C2 C3 117.1(8) . .
C7 C2 C3 117.1(8) . 10_557
C3 C2 C1 115.5(8) . .
C3 C2 C1 115.5(8) 10_557 .
C3 C2 C3 48.9(11) . 10_557
N1 C8 C9 124.6(9) . .
N2 C8 N1 111.0(8) . .
N2 C8 C9 124.4(9) . .
C8 N1 H1 125.5 . .
C8 N1 C6 109.0(8) . .
C6 N1 H1 125.5 . .
C20 C19 C18 119.4(5) . .
C24 C19 C20 120.4(5) . .
C24 C19 C18 120.2(5) . .
C1 O1 Gd1 174.4(6) . .
C21 C20 C19 122.0(5) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C13 C12 N3 121.7(9) . .
C11 C12 N3 119.4(9) . .
C11 C12 C13 118.9(9) . .
N6 C23 C22 105.3(5) . .
N6 C23 C24 132.4(6) . .
C24 C23 C22 122.2(5) . .
C19 C24 C23 117.7(5) . .
C19 C24 H24 121.1 . .
C23 C24 H24 121.1 . .
C2 C7 H7 120.4 . .
C2 C7 C6 119.2(8) . .
C6 C7 H7 120.4 . .
C27 C26 C25 119.4(6) . .
C31 C26 C25 121.4(6) . .
C31 C26 C27 119.2(6) . .
C16 N4 C17 103.1(8) . .
O1 C1 C2 119.1(5) 10_557 .
O1 C1 C2 119.1(5) . .
O1 C1 O1 121.7(10) . 10_557
O3 C18 C19 117.6(5) 5_565 .
O2 C18 O3 123.7(5) . 5_565
O2 C18 C19 118.7(5) . .
N1 C6 C7 133.7(8) . .
N1 C6 C5 104.3(8) . .
C7 C6 C5 122.0(8) . .
N7 C32 H32 123.0 . .
N8 C32 N7 114.0(5) . .
N8 C32 H32 123.0 . .
C14 C9 C8 119.6(9) . .
C10 C9 C8 121.4(9) . .
C10 C9 C14 119.0(9) . .
C28 C29 N7 121.3(5) . .
C30 C29 N7 118.5(6) . .
C30 C29 C28 120.2(5) . .
C15 C16 H16 123.9 . .
N4 C16 C15 112.3(9) . .
N4 C16 H16 123.9 . .
C12 C13 H13 119.4 . .
C12 C13 C14 121.1(9) . .
C14 C13 H13 119.4 . .
C9 C14 C13 119.9(10) . .
C9 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C29 C30 H30 120.1 . .
C29 C30 C31 119.9(7) . .
C31 C30 H30 120.1 . .
C6 C5 C4 114.9(9) . 10_557
C6 C5 C4 114.9(9) . .
N2 C5 C6 109.0(9) . .
N2 C5 C4 128.5(10) . .
N2 C5 C4 128.5(10) . 10_557
C4 C5 C4 49.7(12) . 10_557
C26 C31 C30 121.0(7) . .
C26 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C12 C11 H11 120.1 . .
C12 C11 C10 119.8(12) . .
C10 C11 H11 120.1 . .
C9 C10 C11 121.2(11) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C8 N2 C5 106.7(9) . .
N3 C17 N4 112.4(9) . .
N3 C17 H17 123.8 . .
N4 C17 H17 123.8 . .
C2 C3 C4 95.1(8) . 10_557
C3 C3 C2 65.6(5) 10_557 .
C3 C3 C4 48.3(6) 10_557 10_557
C3 C3 C4 91.4(9) 10_557 .
C4 C3 C2 119.8(10) . .
C4 C3 C4 43.1(11) . 10_557
C5 C4 C3 92.7(9) . 10_557
C3 C4 C5 115.2(11) . .
C3 C4 C3 40.3(9) . 10_557
C4 C4 C5 65.2(6) 10_557 .
C4 C4 C3 48.3(6) 10_557 10_557
C4 C4 C3 88.6(9) 10_557 .
N8 C33B H33B 125.5 . .
C34B C33B N8 109.0(8) . .
C34B C33B H33B 125.5 . .
N7 C34B H34B 126.8 . .
C33B C34B N7 106.3(8) . .
C33B C34B H34B 126.8 . .
N8 C33A H33A 124.3 . .
C34A C33A N8 111.3(15) . .
C34A C33A H33A 124.3 . .
N7 C34A H34A 128.3 . .
C33A C34A N7 103.4(14) . .
C33A C34A H34A 128.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd1 3.8646(4) 3_665
Gd1 Gd1 3.8646(4) 5_565
Gd1 Gd2 3.8066(3) .
Gd1 O5 2.383(4) .
Gd1 O5 2.506(3) 3_665
Gd1 O4 2.417(2) .
Gd1 O6 2.477(4) .
Gd1 O3 2.334(3) .
Gd1 O2 2.385(3) .
Gd1 N8 2.544(5) 5_675
Gd1 O1 2.321(5) .
Gd2 O5 2.325(4) 10_557
Gd2 O5 2.325(4) 8_567
Gd2 O5 2.325(4) 12_667
Gd2 O5 2.325(4) .
Gd2 O5 2.325(4) 5_565
Gd2 O5 2.325(4) 3_665
O6 H6A 0.9374 .
O6 H6B 0.9377 .
O3 C18 1.271(6) 3_665
O2 C18 1.254(6) .
N5 C22 1.383(6) .
N5 C25 1.322(8) .
N7 C32 1.346(7) .
N7 C29 1.414(7) .
N7 C34B 1.429(11) .
N7 C34A 1.410(19) .
N6 H6 0.8800 .
N6 C25 1.356(8) .
N6 C23 1.377(7) .
O7 H7A 0.8701 .
O7 H7B 0.8706 .
C28 H28 0.9500 .
C28 C27 1.396(8) .
C28 C29 1.373(8) .
C22 C21 1.391(8) .
C22 C23 1.397(8) .
N8 C32 1.296(7) .
N8 C33B 1.435(11) .
N8 C33A 1.392(19) .
C21 H21 0.9500 .
C21 C20 1.379(8) .
N3 C15 1.306(13) .
N3 C12 1.431(11) .
N3 C17 1.334(13) .
C25 C26 1.469(8) .
C27 H27 0.9500 .
C27 C26 1.388(8) .
C15 H15 0.9500 .
C15 C16 1.359(14) .
C2 C7 1.354(12) .
C2 C1 1.486(12) .
C2 C3 1.462(14) .
C2 C3 1.462(14) 10_557
C8 N1 1.330(11) .
C8 C9 1.480(12) .
C8 N2 1.307(13) .
N1 H1 0.8800 .
N1 C6 1.376(10) .
C19 C20 1.404(7) .
C19 C24 1.372(7) .
C19 C18 1.493(7) .
O1 C1 1.198(7) .
C20 H20 0.9500 .
C12 C13 1.370(14) .
C12 C11 1.358(15) .
C23 C24 1.390(7) .
C24 H24 0.9500 .
C7 H7 0.9500 .
C7 C6 1.380(12) .
C26 C31 1.371(10) .
N4 C16 1.276(13) .
N4 C17 1.344(13) .
C6 C5 1.385(14) .
C32 H32 0.9500 .
C9 C14 1.366(13) .
C9 C10 1.357(15) .
C29 C30 1.370(9) .
C16 H16 0.9500 .
C13 H13 0.9500 .
C13 C14 1.381(12) .
C14 H14 0.9500 .
C30 H30 0.9500 .
C30 C31 1.382(10) .
C5 N2 1.375(13) .
C5 C4 1.520(16) .
C5 C4 1.520(16) 10_557
C31 H31 0.9500 .
C11 H11 0.9500 .
C11 C10 1.392(15) .
C10 H10 0.9500 .
C17 H17 0.9500 .
C3 C3 1.21(3) 10_557
C3 C4 1.396(17) .
C3 C4 1.869(18) 10_557
C4 C4 1.28(3) 10_557
C33B H33B 0.9500 .
C33B C34B 1.345(12) .
C34B H34B 0.9500 .
C33A H33A 0.9500 .
C33A C34A 1.38(2) .
C34A H34A 0.9500 .
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
Gd1 O2 C18 O3 21.4(9) . . . 5_565
Gd1 O2 C18 C19 -158.9(4) . . . .
Gd1 N8 C32 N7 166.9(5) 3_765 . . .
Gd1 N8 C33B C34B -167.6(8) 3_765 . . .
Gd1 N8 C33A C34A -178.9(12) 3_765 . . .
N5 C22 C21 C20 -178.0(7) . . . .
N5 C22 C23 N6 0.7(8) . . . .
N5 C22 C23 C24 177.5(7) . . . .
N5 C25 C26 C27 -5.6(14) . . . .
N5 C25 C26 C31 173.5(10) . . . .
N7 C29 C30 C31 -179.9(10) . . . .
N6 C25 C26 C27 173.3(8) . . . .
N6 C25 C26 C31 -7.6(15) . . . .
N6 C23 C24 C19 177.1(8) . . . .
C28 C27 C26 C25 -179.8(7) . . . .
C28 C27 C26 C31 1.1(14) . . . .
C28 C29 C30 C31 -0.3(15) . . . .
C22 N5 C25 N6 1.3(9) . . . .
C22 N5 C25 C26 -179.7(8) . . . .
C22 C21 C20 C19 -0.3(10) . . . .
C22 C23 C24 C19 1.2(11) . . . .
N8 C33B C34B N7 4.1(13) . . . .
N8 C33A C34A N7 1(2) . . . .
C21 C22 C23 N6 -179.0(7) . . . .
C21 C22 C23 C24 -2.1(11) . . . .
N3 C15 C16 N4 0.000(0) . . . .
N3 C12 C13 C14 180.000(0) . . . .
N3 C12 C11 C10 180.000(0) . . . .
C25 N5 C22 C21 178.4(8) . . . .
C25 N5 C22 C23 -1.2(8) . . . .
C25 N6 C23 C22 0.1(9) . . . .
C25 N6 C23 C24 -176.3(8) . . . .
C25 C26 C31 C30 177.8(11) . . . .
C27 C28 C29 N7 177.9(7) . . . .
C27 C28 C29 C30 -1.7(12) . . . .
C27 C26 C31 C30 -3.1(18) . . . .
C15 N3 C12 C13 180.000(0) . . . .
C15 N3 C12 C11 0.000(0) . . . .
C15 N3 C17 N4 0.000(0) . . . .
C2 C7 C6 N1 180.000(0) . . . .
C2 C7 C6 C5 0.000(0) . . . .
C2 C3 C4 C5 -0.8(18) . . . .
C2 C3 C4 C3 -62.4(10) . . . 10_557
C2 C3 C4 C4 -62.4(10) . . . 10_557
C8 N1 C6 C7 180.000(0) . . . .
C8 N1 C6 C5 0.000(0) . . . .
C8 C9 C14 C13 180.000(0) . . . .
C8 C9 C10 C11 180.000(0) . . . .
N1 C8 C9 C14 180.000(0) . . . .
N1 C8 C9 C10 0.000(0) . . . .
N1 C8 N2 C5 0.000(0) . . . .
N1 C6 C5 N2 0.000(0) . . . .
N1 C6 C5 C4 152.4(7) . . . .
N1 C6 C5 C4 -152.4(7) . . . 10_557
C20 C19 C24 C23 0.1(10) . . . .
C20 C19 C18 O3 -0.8(9) . . . 5_565
C20 C19 C18 O2 179.5(6) . . . .
C12 N3 C15 C16 180.000(0) . . . .
C12 N3 C17 N4 180.000(0) . . . .
C12 C13 C14 C9 0.000(0) . . . .
C12 C11 C10 C9 0.000(0) . . . .
C23 N6 C25 N5 -0.9(10) . . . .
C23 N6 C25 C26 -179.9(8) . . . .
C23 C22 C21 C20 1.6(10) . . . .
C24 C19 C20 C21 -0.5(10) . . . .
C24 C19 C18 O3 -179.4(6) . . . 5_565
C24 C19 C18 O2 0.9(9) . . . .
C7 C2 C1 O1 -89.6(7) . . . .
C7 C2 C1 O1 89.5(7) . . . 10_557
C7 C2 C3 C3 -103.4(6) . . . 10_557
C7 C2 C3 C4 -26.7(15) . . . .
C7 C2 C3 C4 -64.2(8) . . . 10_557
C7 C6 C5 N2 180.000(0) . . . .
C7 C6 C5 C4 27.6(7) . . . 10_557
C7 C6 C5 C4 -27.6(7) . . . .
C1 C2 C7 C6 180.000(0) . . . .
C1 C2 C3 C3 102.5(5) . . . 10_557
C1 C2 C3 C4 179.2(10) . . . .
C1 C2 C3 C4 141.8(6) . . . 10_557
C18 C19 C20 C21 -179.2(6) . . . .
C18 C19 C24 C23 178.7(6) . . . .
C6 C5 N2 C8 0.000(0) . . . .
C6 C5 C4 C3 26.8(15) . . . .
C6 C5 C4 C3 61.5(9) . . . 10_557
C6 C5 C4 C4 102.4(6) . . . 10_557
C32 N7 C29 C28 11.6(12) . . . .
C32 N7 C29 C30 -168.8(8) . . . .
C32 N7 C34B C33B 6.3(11) . . . .
C32 N7 C34A C33A -17.6(17) . . . .
C32 N8 C33B C34B -13.3(11) . . . .
C32 N8 C33A C34A 16.2(19) . . . .
C9 C8 N1 C6 180.000(0) . . . .
C9 C8 N2 C5 180.000(0) . . . .
C29 N7 C32 N8 -179.8(7) . . . .
C29 N7 C34B C33B 171.1(8) . . . .
C29 N7 C34A C33A -169.8(12) . . . .
C29 C28 C27 C26 1.3(11) . . . .
C29 C30 C31 C26 2.7(19) . . . .
C16 N4 C17 N3 0.000(0) . . . .
C13 C12 C11 C10 0.000(0) . . . .
C14 C9 C10 C11 0.000(0) . . . .
C11 C12 C13 C14 0.000(0) . . . .
C10 C9 C14 C13 0.000(0) . . . .
N2 C8 N1 C6 0.000(0) . . . .
N2 C8 C9 C14 0.000(0) . . . .
N2 C8 C9 C10 180.000(0) . . . .
N2 C5 C4 C3 -152.6(7) . . . 10_557
N2 C5 C4 C3 172.7(10) . . . .
N2 C5 C4 C4 -111.6(10) . . . 10_557
C17 N3 C15 C16 0.000(0) . . . .
C17 N3 C12 C13 0.000(0) . . . .
C17 N3 C12 C11 180.000(0) . . . .
C17 N4 C16 C15 0.000(0) . . . .
C3 C2 C7 C6 -27.7(7) 10_557 . . .
C3 C2 C7 C6 27.7(7) . . . .
C3 C2 C1 O1 63.2(11) . . . .
C3 C2 C1 O1 117.7(9) 10_557 . . .
C3 C2 C1 O1 -117.7(9) . . . 10_557
C3 C2 C1 O1 -63.2(11) 10_557 . . 10_557
C3 C2 C3 C4 76.7(13) 10_557 . . .
C3 C2 C3 C4 39.3(7) 10_557 . . 10_557
C3 C3 C4 C5 61.6(10) 10_557 . . .
C3 C3 C4 C4 -0.003(7) 10_557 . . 10_557
C4 C5 N2 C8 147.5(9) 10_557 . . .
C4 C5 N2 C8 -147.5(9) . . . .
C4 C5 C4 C3 -40.9(8) 10_557 . . 10_557
C4 C5 C4 C3 -75.7(13) 10_557 . . .
C4 C3 C4 C5 61.6(10) 10_557 . . .
C4 C3 C4 C3 0.003(13) 10_557 . . 10_557
C33B N8 C32 N7 18.4(9) . . . .
C34B N7 C32 N8 -16.2(9) . . . .
C34B N7 C29 C28 -149.1(8) . . . .
C34B N7 C29 C30 30.5(12) . . . .
C33A N8 C32 N7 -29.7(12) . . . .
C34A N7 C32 N8 31.5(12) . . . .
C34A N7 C29 C28 155.5(12) . . . .
C34A N7 C29 C30 -24.9(14) . . . .
