#------------------------------------------------------------------------------
#$Date: 2021-07-16 07:34:01 +0300 (Fri, 16 Jul 2021) $
#$Revision: 267580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243213.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_7243213
loop_
_publ_author_name
'Theppitak, Chatphorn'
'Kielar, Filip'
'Dungkaew, Winya'
'Sukwattanasinitt, Mongkol'
'Kangkaew, Laongdao'
'Sahasithiwat, Somboon'
'Zenno, Hikaru'
'Hayami, Shinya'
'Chainok, Kittipong'
_publ_section_title
;
 The coordination chemistry of benzhydrazide with lanthanide(iii) ions:
 hydrothermal in situ ligand formation, structures, magnetic and
 photoluminescence sensing properties
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              24709
_journal_page_last               24721
_journal_paper_doi               10.1039/D1RA03106F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C28 H32 Gd N9 O7, 3(N O3)'
_chemical_formula_sum            'C28 H32 Gd N12 O16'
_chemical_formula_weight         949.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6998(8)
_cell_length_b                   15.3676(5)
_cell_length_c                   10.4550(4)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.383
_cell_measurement_theta_min      3.136
_cell_volume                     3906.3(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            77093
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         3.200
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0742 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.8350. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.856
_refine_diff_density_min         -2.498
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+9.7077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3750
_reflns_number_total             4500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra03106f2.cif
_cod_data_source_block           3gd
_cod_database_code               7243213
_shelx_shelxl_version_number     2018/3
_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   0.789
_shelx_estimated_absorpt_t_min   0.674
_olex2_refinement_description
;
1. Restrained distances
 N4-H4 = N2-H2
 0.86 with sigma of 0.01
 N3-H3A = N3-H3B = N1-H1B = N1-H1A
 0.89 with sigma of 0.01
 N5-O3 \\sim N5-O5 \\sim N5-O4
 with sigma of 0.02
 O10-O11 \\sim O10-O9
 with sigma of 0.01
 O11-O9 \\sim O11-O10
 with sigma of 0.01
 N7-O9 \\sim N7-O10 \\sim N7-O11
 with sigma of 0.02
 O9-O10 \\sim O9-O11
 with sigma of 0.01
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O8-N6 \\sim O8A-N6A
 with sigma of 0.02
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-N6 \\sim O7A-N6A
 with sigma of 0.02
 O6-N6 \\sim O6A-N6A
 with sigma of 0.02
2. Restrained planarity
 O9, O10, O11, N7
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O9, O10, O11, N7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, O7, O8, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6A, O7A, O8A, N6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(C4A)=Sof(H4AA)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(N6A)=1-FVAR(2)
 Sof(O6)=Sof(O7)=Sof(O8)=Sof(N6)=FVAR(2)
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O9(0.5) O10(0.5) O11(0.5) N5(0.5) N7(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3AA), C4(H4A), C4A(H4AA), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.500000 0.32121(2) 0.750000 0.05106(10) Uani 1 2 d S T P . .
O1 O 0.50893(10) 0.22499(17) 0.5779(3) 0.0553(6) Uani 1 1 d . . . . .
O2 O 0.41319(10) 0.24728(17) 0.6967(3) 0.0574(6) Uani 1 1 d . . . . .
O3 O 0.5052(2) 0.4790(3) 0.6921(4) 0.0477(10) Uani 0.5 1 d D . P A -1
O4 O 0.5129(2) 0.6181(3) 0.7084(5) 0.0603(13) Uani 0.5 1 d D . P A -1
O5 O 0.4968(2) 0.5424(3) 0.8722(5) 0.0524(11) Uani 0.5 1 d D . P A -1
O6 O 0.3647(9) 0.3507(6) 0.2293(14) 0.071(3) Uani 0.44(4) 1 d D U P B 1
O6A O 0.3422(10) 0.3675(12) 0.2488(12) 0.089(4) Uani 0.56(4) 1 d D U P B 2
O7 O 0.3562(9) 0.4762(10) 0.3115(15) 0.071(4) Uani 0.44(4) 1 d D U P B 1
O7A O 0.3538(10) 0.5013(14) 0.2951(19) 0.110(5) Uani 0.56(4) 1 d D U P B 2
O8 O 0.3784(12) 0.4564(13) 0.1189(19) 0.066(4) Uani 0.44(4) 1 d D U P B 1
O8A O 0.3683(12) 0.4605(13) 0.1159(18) 0.088(4) Uani 0.56(4) 1 d D U P B 2
O9 O 0.8090(5) 0.1888(8) 0.4687(14) 0.166(4) Uani 0.5 1 d D U P C -1
O10 O 0.7628(6) 0.3305(9) 0.486(3) 0.221(6) Uani 0.5 1 d D U P C -1
O11 O 0.7095(6) 0.1906(9) 0.479(2) 0.208(6) Uani 0.5 1 d D U P C -1
N1 N 0.56348(16) 0.3731(3) 0.5924(6) 0.0821(13) Uani 1 1 d D . . . .
H1A H 0.5496(19) 0.414(2) 0.536(4) 0.079(15) Uiso 1 1 d D . . . .
H1B H 0.5944(13) 0.395(3) 0.636(4) 0.090(17) Uiso 1 1 d D . . . .
N2 N 0.57572(15) 0.3034(3) 0.5145(5) 0.0805(12) Uani 1 1 d D . . . .
H2 H 0.597(2) 0.312(4) 0.459(5) 0.10(2) Uiso 1 1 d D . . . .
N3 N 0.43010(13) 0.3803(2) 0.5517(4) 0.0572(8) Uani 1 1 d D . . . .
H3A H 0.4148(18) 0.4308(16) 0.567(4) 0.070(13) Uiso 1 1 d D . . . .
H3B H 0.4455(17) 0.390(3) 0.482(3) 0.070(14) Uiso 1 1 d D . . . .
N4 N 0.38583(13) 0.32195(19) 0.5142(3) 0.0533(7) Uani 1 1 d D . . . .
H4 H 0.3641(15) 0.333(3) 0.443(2) 0.060(12) Uiso 1 1 d D . . . .
N5 N 0.4939(13) 0.5481(3) 0.7492(16) 0.037(4) Uani 0.5 1 d D . P A -1
N6 N 0.3645(9) 0.4318(7) 0.2204(15) 0.044(3) Uani 0.44(4) 1 d D U P B 1
N6A N 0.3569(9) 0.4422(10) 0.2219(15) 0.067(3) Uani 0.56(4) 1 d D U P B 2
N7 N 0.7592(5) 0.2372(9) 0.4628(16) 0.179(4) Uani 0.5 1 d D U P C -1
C1 C 0.54567(15) 0.2321(3) 0.5110(4) 0.0597(8) Uani 1 1 d D . . . .
C2 C 0.5576(13) 0.1550(8) 0.4299(17) 0.071(3) Uani 0.54(2) 1 d D U P D 1
C2A C 0.5605(14) 0.1670(8) 0.426(2) 0.064(3) Uani 0.46(2) 1 d D U P D 2
C3 C 0.5425(6) 0.0715(7) 0.4620(12) 0.082(3) Uani 0.54(2) 1 d D U P D 1
H3 H 0.523266 0.064883 0.530328 0.098 Uiso 0.54(2) 1 calc R U P D 1
C3A C 0.5660(7) 0.0834(8) 0.4729(13) 0.075(3) Uani 0.46(2) 1 d D U P D 2
H3AA H 0.558573 0.070057 0.554855 0.090 Uiso 0.46(2) 1 calc R U P D 2
C4 C 0.5549(7) -0.0018(8) 0.3965(12) 0.095(3) Uani 0.54(2) 1 d D U P D 1
H4A H 0.546624 -0.056667 0.425409 0.114 Uiso 0.54(2) 1 calc R U P D 1
C4A C 0.5826(8) 0.0196(9) 0.3957(12) 0.090(4) Uani 0.46(2) 1 d D U P D 2
H4AA H 0.585272 -0.037977 0.423316 0.108 Uiso 0.46(2) 1 calc R U P D 2
C5 C 0.5790(6) 0.0058(12) 0.2903(13) 0.099(3) Uani 0.54(2) 1 d D U P D 1
H5 H 0.587771 -0.043631 0.246875 0.118 Uiso 0.54(2) 1 calc R U P D 1
C5A C 0.5951(7) 0.0422(12) 0.2788(13) 0.084(4) Uani 0.46(2) 1 d D U P D 2
H5A H 0.609367 0.000512 0.229545 0.101 Uiso 0.46(2) 1 calc R U P D 2
C6 C 0.5903(7) 0.0872(13) 0.2473(15) 0.105(4) Uani 0.54(2) 1 d D U P D 1
H6 H 0.605181 0.093029 0.172089 0.126 Uiso 0.54(2) 1 calc R U P D 1
C6A C 0.5870(6) 0.1259(11) 0.2317(13) 0.084(3) Uani 0.46(2) 1 d D U P D 2
H6A H 0.592048 0.138294 0.147547 0.100 Uiso 0.46(2) 1 calc R U P D 2
C7 C 0.5795(7) 0.1610(10) 0.3160(13) 0.091(3) Uani 0.54(2) 1 d D U P D 1
H7 H 0.587038 0.215563 0.285039 0.110 Uiso 0.54(2) 1 calc R U P D 1
C7A C 0.5717(7) 0.1903(9) 0.3064(13) 0.073(3) Uani 0.46(2) 1 d D U P D 2
H7A H 0.568982 0.247769 0.278042 0.088 Uiso 0.46(2) 1 calc R U P D 2
C8 C 0.38004(13) 0.2572(2) 0.5936(3) 0.0454(7) Uani 1 1 d . . . . .
C9 C 0.33272(14) 0.1972(2) 0.5579(4) 0.0489(8) Uani 1 1 d . . . . .
C10 C 0.30415(18) 0.1887(3) 0.4326(5) 0.0665(11) Uani 1 1 d . . . . .
H10 H 0.313787 0.222099 0.365905 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2611(2) 0.1300(4) 0.4067(6) 0.0837(15) Uani 1 1 d . . . . .
H11 H 0.242042 0.123643 0.322186 0.100 Uiso 1 1 calc R U . . .
C12 C 0.2463(2) 0.0817(3) 0.5041(7) 0.0908(17) Uani 1 1 d . . . . .
H12 H 0.217379 0.042418 0.485641 0.109 Uiso 1 1 calc R U . . .
C13 C 0.2738(2) 0.0904(3) 0.6287(6) 0.0849(15) Uani 1 1 d . . . . .
H13 H 0.263314 0.057657 0.695008 0.102 Uiso 1 1 calc R U . . .
C14 C 0.31744(17) 0.1484(3) 0.6563(5) 0.0654(10) Uani 1 1 d . . . . .
H14 H 0.336331 0.154252 0.741023 0.079 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
O1 Gd1 O1 102.77(12) . 2_656 ?
O1 Gd1 O2 71.48(9) . 2_656 ?
O1 Gd1 O2 74.19(9) 2_656 2_656 ?
O1 Gd1 O2 74.19(9) . . ?
O1 Gd1 O2 71.49(9) 2_656 . ?
O1 Gd1 O3 113.85(12) . . ?
O1 Gd1 O3 143.36(12) 2_656 . ?
O1 Gd1 N1 64.00(12) . . ?
O1 Gd1 N1 145.34(11) 2_656 . ?
O1 Gd1 N1 145.34(11) . 2_656 ?
O1 Gd1 N1 64.00(12) 2_656 2_656 ?
O1 Gd1 N3 75.60(11) . . ?
O1 Gd1 N3 132.98(9) . 2_656 ?
O1 Gd1 N3 132.98(9) 2_656 . ?
O1 Gd1 N3 75.60(11) 2_656 2_656 ?
O2 Gd1 O2 123.59(13) 2_656 . ?
O2 Gd1 O3 118.85(13) . . ?
O2 Gd1 O3 115.56(13) 2_656 . ?
O2 Gd1 N1 127.80(13) . . ?
O2 Gd1 N1 127.80(13) 2_656 2_656 ?
O2 Gd1 N1 71.22(11) 2_656 . ?
O2 Gd1 N1 71.22(11) . 2_656 ?
O2 Gd1 N3 62.80(9) 2_656 2_656 ?
O2 Gd1 N3 62.80(9) . . ?
O2 Gd1 N3 141.72(11) 2_656 . ?
O2 Gd1 N3 141.72(11) . 2_656 ?
O3 Gd1 N1 59.10(14) . . ?
O3 Gd1 N1 85.31(15) . 2_656 ?
O3 Gd1 N3 78.54(13) . 2_656 ?
O3 Gd1 N3 61.83(13) . . ?
N1 Gd1 N1 144.14(19) 2_656 . ?
N1 Gd1 N3 77.19(12) 2_656 2_656 ?
N1 Gd1 N3 90.47(14) . 2_656 ?
N1 Gd1 N3 90.47(14) 2_656 . ?
N1 Gd1 N3 77.19(12) . . ?
N3 Gd1 N3 139.40(15) 2_656 . ?
C1 O1 Gd1 123.1(3) . . ?
C8 O2 Gd1 124.6(2) . . ?
N5 O3 Gd1 131.9(6) . . ?
Gd1 N1 H1A 116(3) . . ?
Gd1 N1 H1B 111(4) . . ?
H1A N1 H1B 105(5) . . ?
N2 N1 Gd1 110.4(2) . . ?
N2 N1 H1A 105(3) . . ?
N2 N1 H1B 110(4) . . ?
N1 N2 H2 119(4) . . ?
C1 N2 N1 118.0(4) . . ?
C1 N2 H2 122(4) . . ?
Gd1 N3 H3A 114(3) . . ?
Gd1 N3 H3B 113(3) . . ?
H3A N3 H3B 105(4) . . ?
N4 N3 Gd1 111.7(2) . . ?
N4 N3 H3A 106(3) . . ?
N4 N3 H3B 108(3) . . ?
N3 N4 H4 117(3) . . ?
C8 N4 N3 117.9(3) . . ?
C8 N4 H4 125(3) . . ?
O3 N5 O4 114.9(13) . . ?
O3 N5 O5 115.9(11) . . ?
O4 N5 O5 115.8(14) . . ?
O7 N6 O6 120.0(11) . . ?
O7 N6 O8 127.7(14) . . ?
O8 N6 O6 111.9(12) . . ?
O7A N6A O6A 119.9(11) . . ?
O7A N6A O8A 117.0(14) . . ?
O8A N6A O6A 122.5(14) . . ?
O9 N7 O10 118.7(9) . . ?
O9 N7 O11 118.5(9) . . ?
O10 N7 O11 119.4(8) . . ?
O1 C1 N2 121.3(4) . . ?
O1 C1 C2 118.6(9) . . ?
O1 C1 C2A 125.4(10) . . ?
N2 C1 C2 120.0(10) . . ?
N2 C1 C2A 113.2(10) . . ?
C3 C2 C1 119.9(10) . . ?
C3 C2 C7 115.2(10) . . ?
C7 C2 C1 124.7(10) . . ?
C3A C2A C1 117.0(10) . . ?
C3A C2A C7A 123.0(10) . . ?
C7A C2A C1 119.8(10) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(10) . . ?
C4 C3 H3 118.7 . . ?
C2A C3A H3AA 120.7 . . ?
C2A C3A C4A 118.5(10) . . ?
C4A C3A H3AA 120.7 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.3(11) . . ?
C5 C4 H4A 119.8 . . ?
C3A C4A H4AA 120.5 . . ?
C5A C4A C3A 119.0(12) . . ?
C5A C4A H4AA 120.5 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(11) . . ?
C6 C5 H5 120.3 . . ?
C4A C5A H5A 119.4 . . ?
C4A C5A C6A 121.2(11) . . ?
C6A C5A H5A 119.4 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(11) . . ?
C7 C6 H6 119.9 . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A C5A 120.9(11) . . ?
C7A C6A H6A 119.6 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.7(11) . . ?
C6 C7 H7 119.2 . . ?
C2A C7A H7A 121.5 . . ?
C6A C7A C2A 117.0(10) . . ?
C6A C7A H7A 121.5 . . ?
O2 C8 N4 120.7(3) . . ?
O2 C8 C9 120.8(3) . . ?
N4 C8 C9 118.6(3) . . ?
C10 C9 C8 123.1(4) . . ?
C14 C9 C8 117.2(4) . . ?
C14 C9 C10 119.7(4) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(5) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 119.9(5) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
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 2.369(3) . ?
Gd1 O1 2.369(3) 2_656 ?
Gd1 O2 2.404(2) 2_656 ?
Gd1 O2 2.404(2) . ?
Gd1 O3 2.508(5) . ?
Gd1 N1 2.592(4) . ?
Gd1 N1 2.592(4) 2_656 ?
Gd1 N3 2.615(3) . ?
Gd1 N3 2.615(3) 2_656 ?
O1 C1 1.244(5) . ?
O2 C8 1.243(4) . ?
O3 N5 1.274(9) . ?
O4 N5 1.277(12) . ?
O5 N5 1.278(14) . ?
O6 N6 1.249(10) . ?
O6A N6A 1.251(10) . ?
O7 N6 1.217(10) . ?
O7A N6A 1.199(10) . ?
O8 N6 1.231(10) . ?
O8A N6A 1.223(10) . ?
O9 N7 1.428(13) . ?
O10 N7 1.456(14) . ?
O11 N7 1.457(14) . ?
N1 H1A 0.887(10) . ?
N1 H1B 0.888(10) . ?
N1 N2 1.410(7) . ?
N2 H2 0.856(10) . ?
N2 C1 1.320(6) . ?
N3 H3A 0.889(10) . ?
N3 H3B 0.889(10) . ?
N3 N4 1.414(4) . ?
N4 H4 0.855(10) . ?
N4 C8 1.320(5) . ?
C1 C2 1.516(10) . ?
C1 C2A 1.428(11) . ?
C2 C3 1.395(13) . ?
C2 C7 1.395(12) . ?
C2A C3A 1.373(14) . ?
C2A C7A 1.376(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(12) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.376(13) . ?
C4 H4A 0.9300 . ?
C4 C5 1.354(14) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.358(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(16) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.379(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(14) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.354(14) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.484(4) . ?
C9 C10 1.381(6) . ?
C9 C14 1.379(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O5 0.887(10) 2.07(2) 2.891(7) 153(5) 6_565 yes
N1 H1B O7A 0.888(10) 2.08(3) 2.904(18) 153(5) 5_666 yes
N2 H2 O8A 0.856(10) 2.60(5) 3.20(2) 128(5) 2_655 yes
N3 H3A O8 0.889(10) 2.07(2) 2.96(2) 174(4) 6_566 yes
N3 H3B O5 0.889(10) 2.13(2) 2.957(6) 155(4) 6_565 yes
N4 H4 O6 0.855(10) 2.25(3) 2.966(15) 141(4) . yes
N4 H4 O6A 0.855(10) 2.08(2) 2.880(10) 157(4) . yes
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
Gd1 O1 C1 N2 -13.4(5) . . . . ?
Gd1 O1 C1 C2 163.3(12) . . . . ?
Gd1 O1 C1 C2A 165.7(15) . . . . ?
Gd1 O2 C8 N4 -12.6(5) . . . . ?
Gd1 O2 C8 C9 168.2(2) . . . . ?
Gd1 O3 N5 O4 164.7(10) . . . . ?
Gd1 O3 N5 O5 25(4) . . . . ?
Gd1 N1 N2 C1 14.4(5) . . . . ?
Gd1 N3 N4 C8 11.9(4) . . . . ?
O1 C1 C2 C3 -22(3) . . . . ?
O1 C1 C2 C7 153(2) . . . . ?
O1 C1 C2A C3A -45(3) . . . . ?
O1 C1 C2A C7A 138.5(19) . . . . ?
O2 C8 C9 C10 -161.0(4) . . . . ?
O2 C8 C9 C14 19.0(5) . . . . ?
N1 N2 C1 O1 -2.6(6) . . . . ?
N1 N2 C1 C2 -179.3(12) . . . . ?
N1 N2 C1 C2A 178.2(14) . . . . ?
N2 C1 C2 C3 155.2(19) . . . . ?
N2 C1 C2 C7 -30(3) . . . . ?
N2 C1 C2A C3A 134(2) . . . . ?
N2 C1 C2A C7A -42(3) . . . . ?
N3 N4 C8 O2 -1.3(5) . . . . ?
N3 N4 C8 C9 178.0(3) . . . . ?
N4 C8 C9 C10 19.7(5) . . . . ?
N4 C8 C9 C14 -160.3(4) . . . . ?
C1 C2 C3 C4 -176.4(16) . . . . ?
C1 C2 C7 C6 179(2) . . . . ?
C1 C2A C3A C4A -177.2(19) . . . . ?
C1 C2A C7A C6A 178(2) . . . . ?
C2 C3 C4 C5 -5(3) . . . . ?
C2A C3A C4A C5A 3(3) . . . . ?
C3 C2 C7 C6 -6(3) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C3A C2A C7A C6A 2(4) . . . . ?
C3A C4A C5A C6A -5(2) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C4A C5A C6A C7A 7(2) . . . . ?
C5 C6 C7 C2 1(3) . . . . ?
C5A C6A C7A C2A -5(3) . . . . ?
C7 C2 C3 C4 8(3) . . . . ?
C7A C2A C3A C4A -1(4) . . . . ?
C8 C9 C10 C11 178.8(4) . . . . ?
C8 C9 C14 C13 -179.4(4) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C9 C14 C13 0.6(6) . . . . ?
C10 C11 C12 C13 0.1(8) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C12 C13 C14 C9 0.3(8) . . . . ?
C14 C9 C10 C11 -1.1(6) . . . . ?
