#------------------------------------------------------------------------------
#$Date: 2021-09-28 23:59:14 +0200 (Tue 28 de Sep de 2021) $
#$Revision: 269339 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/90/7129009.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_7129009
loop_
_publ_author_name
'Kachi-Terajima, Chihiro'
'Okubo, Miku'
'Ikeda, Mari'
'Habata, Yoichi'
_publ_section_title
;
 Luminescence switch based on the acid/base induced reversibility of
 covalent bonds in lanthanide(III) complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04567A
_journal_year                    2021
_chemical_formula_sum            'C34 H31 Gd N12 O10'
_chemical_formula_weight         924.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.006(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4520(12)
_cell_length_b                   27.477(3)
_cell_length_c                   12.9143(14)
_cell_measurement_reflns_used    4540
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.16
_cell_volume                     3565.1(7)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23668
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.871
_diffrn_reflns_theta_min         1.800
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       prism
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8455
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0400
_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)+(0.0358P)²+1.3749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6402
_reflns_number_total             8455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04567a2.cif
_cod_data_source_block           GdLPhen
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129009
_shelx_shelxl_version_number     2017/1
_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   0.643
_shelx_estimated_absorpt_t_max   0.830
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.4614(4) 0.61548(15) 0.4564(3) 0.0173(9) Uani 1 1 d . . . A 1
H1A H 0.443568 0.644483 0.495785 0.021 Uiso 1 1 calc R U . A 1
H1B H 0.466524 0.586816 0.503856 0.021 Uiso 1 1 calc R U . A 1
C2 C 0.3499(4) 0.60870(14) 0.3567(3) 0.0139(8) Uani 1 1 d . . . A 1
C3 C 0.2287(4) 0.61119(14) 0.1911(3) 0.0142(8) Uani 1 1 d . . . A 1
C4 C 0.1768(4) 0.61576(14) 0.0800(3) 0.0156(9) Uani 1 1 d . . . A 1
H4 H 0.228185 0.629309 0.036904 0.019 Uiso 1 1 calc R U . A 1
C5 C 0.0486(4) 0.60001(15) 0.0349(4) 0.0203(10) Uani 1 1 d . . . A 1
H5 H 0.011212 0.602479 -0.040830 0.024 Uiso 1 1 calc R U . A 1
C6 C -0.0275(4) 0.58047(15) 0.0981(4) 0.0215(10) Uani 1 1 d . . . A 1
H6 H -0.116340 0.570658 0.064222 0.026 Uiso 1 1 calc R U . A 1
C7 C 0.0215(4) 0.57491(15) 0.2079(4) 0.0204(10) Uani 1 1 d . . . A 1
H7 H -0.030590 0.561354 0.250485 0.024 Uiso 1 1 calc R U . A 1
C8 C 0.1523(4) 0.59038(14) 0.2529(3) 0.0161(9) Uani 1 1 d . . . A 1
C9 C 0.6577(4) 0.57387(14) 0.4256(3) 0.0137(8) Uani 1 1 d . . . A 1
H9A H 0.749744 0.575145 0.473286 0.016 Uiso 1 1 calc R U . A 1
H9B H 0.609678 0.547884 0.452662 0.016 Uiso 1 1 calc R U . A 1
C10 C 0.6618(4) 0.56129(14) 0.3136(3) 0.0138(8) Uani 1 1 d . . . A 1
C11 C 0.6349(4) 0.56121(14) 0.1413(3) 0.0142(8) Uani 1 1 d . . . A 1
C12 C 0.5975(4) 0.57077(15) 0.0309(3) 0.0172(9) Uani 1 1 d . . . A 1
H12 H 0.553184 0.600099 0.002937 0.021 Uiso 1 1 calc R U . A 1
C13 C 0.6272(4) 0.53612(16) -0.0362(3) 0.0198(10) Uani 1 1 d . . . A 1
H13 H 0.600129 0.541250 -0.111854 0.024 Uiso 1 1 calc R U . A 1
C14 C 0.6963(5) 0.49365(16) 0.0047(4) 0.0238(10) Uani 1 1 d . . . A 1
H14 H 0.717499 0.471033 -0.043715 0.029 Uiso 1 1 calc R U . A 1
C15 C 0.7343(4) 0.48377(16) 0.1136(4) 0.0211(10) Uani 1 1 d . . . A 1
H15 H 0.782600 0.455128 0.141335 0.025 Uiso 1 1 calc R U . A 1
C16 C 0.6991(4) 0.51746(15) 0.1809(3) 0.0170(9) Uani 1 1 d . . . A 1
C17 C 0.6766(4) 0.65338(15) 0.5146(3) 0.0129(8) Uani 1 1 d . . . A 1
H17 H 0.627752 0.684424 0.517420 0.015 Uiso 1 1 calc R U . A 1
C18 C 0.6922(7) 0.6638(2) 0.7005(4) 0.0463(15) Uani 1 1 d . . . A 1
H18A H 0.741069 0.693977 0.697430 0.069 Uiso 1 1 calc R U . A 1
H18B H 0.728338 0.648297 0.770825 0.069 Uiso 1 1 calc R U . A 1
H18C H 0.597831 0.671311 0.690219 0.069 Uiso 1 1 calc R U . A 1
C19 C 0.8012(4) 0.66528(14) 0.4825(3) 0.0141(8) Uani 1 1 d . . . A 1
C20 C 0.9253(4) 0.66988(15) 0.5593(3) 0.0164(8) Uani 1 1 d . . . A 1
H20 H 0.934466 0.663534 0.633259 0.020 Uiso 1 1 calc R U . A 1
C21 C 1.0326(4) 0.68367(14) 0.5252(3) 0.0163(9) Uani 1 1 d . . . A 1
H21 H 1.116914 0.688013 0.575969 0.020 Uiso 1 1 calc R U . A 1
C22 C 1.0182(4) 0.69142(14) 0.4152(3) 0.0142(8) Uani 1 1 d . . . A 1
C23 C 1.1271(4) 0.70428(15) 0.3742(3) 0.0168(9) Uani 1 1 d . . . A 1
H23 H 1.213195 0.708215 0.422690 0.020 Uiso 1 1 calc R U . A 1
C24 C 1.1099(4) 0.71095(15) 0.2678(3) 0.0169(9) Uani 1 1 d . . . A 1
H24 H 1.183812 0.719691 0.242381 0.020 Uiso 1 1 calc R U . A 1
C25 C 0.9811(4) 0.70498(14) 0.1924(3) 0.0143(8) Uani 1 1 d . . . A 1
C26 C 0.9599(4) 0.71080(14) 0.0808(3) 0.0179(9) Uani 1 1 d . . . A 1
H26 H 1.031893 0.719426 0.052787 0.022 Uiso 1 1 calc R U . A 1
C27 C 0.8356(4) 0.70399(15) 0.0127(3) 0.0186(9) Uani 1 1 d . . . A 1
H27 H 0.820158 0.707060 -0.063060 0.022 Uiso 1 1 calc R U . A 1
C28 C 0.7317(4) 0.69244(15) 0.0569(3) 0.0154(9) Uani 1 1 d . . . A 1
H28 H 0.645174 0.688507 0.009198 0.018 Uiso 1 1 calc R U . A 1
C29 C 0.8705(4) 0.69248(14) 0.2296(3) 0.0116(8) Uani 1 1 d . . . A 1
C30 C 0.8895(4) 0.68572(13) 0.3429(3) 0.0111(8) Uani 1 1 d . . . A 1
C31 C 0.6860(5) 0.52437(17) 0.7034(4) 0.0270(11) Uani 1 1 d . . . B 1
C32 C 0.8200(5) 0.53854(19) 0.7622(4) 0.0371(13) Uani 1 1 d . . . B 1
H32A H 0.818999 0.571825 0.789225 0.056 Uiso 1 1 calc R U . B 1
H32B H 0.877908 0.537082 0.714102 0.056 Uiso 1 1 calc R U . B 1
H32C H 0.853687 0.516304 0.822918 0.056 Uiso 1 1 calc R U . B 1
C33 C 0.6586(9) 0.3489(4) 0.3055(11) 0.125(5) Uani 1 1 d . U . C 1
C34 C 0.6944(9) 0.3646(3) 0.2182(6) 0.082(3) Uani 1 1 d D U . C 1
H34A H 0.618155 0.380309 0.167799 0.123 Uiso 1 1 calc R U . C 1
H34B H 0.723413 0.336776 0.182840 0.123 Uiso 1 1 calc R U . C 1
H34C H 0.767596 0.387954 0.240840 0.123 Uiso 1 1 calc R U . C 1
Gd1 Gd 0.55397(2) 0.67158(2) 0.24816(2) 0.01036(6) Uani 1 1 d . . . A 1
H3A H 0.209(5) 0.5737(18) 0.417(4) 0.038(15) Uiso 1 1 d . . . D 1
H5A H 0.737(5) 0.4973(17) 0.344(4) 0.028(14) Uiso 1 1 d . . . E 1
N1 N 0.5905(3) 0.62174(12) 0.4310(3) 0.0114(7) Uani 1 1 d . . . A 1
N2 N 0.3543(3) 0.62387(11) 0.2602(3) 0.0121(7) Uani 1 1 d . . . A 1
N3 N 0.2326(3) 0.58927(13) 0.3579(3) 0.0165(8) Uani 1 1 d . . . A 1
N4 N 0.6155(3) 0.58852(12) 0.2265(3) 0.0134(7) Uani 1 1 d . . . A 1
N5 N 0.7139(3) 0.51890(13) 0.2911(3) 0.0166(8) Uani 1 1 d . . . A 1
N6 N 0.7835(3) 0.67336(11) 0.3782(2) 0.0115(7) Uani 1 1 d . . . A 1
N7 N 0.7464(3) 0.68657(12) 0.1622(3) 0.0131(7) Uani 1 1 d . . . A 1
N8 N 0.3604(3) 0.70693(12) 0.0552(3) 0.0164(8) Uani 1 1 d . . . A 1
N9 N 0.5412(3) 0.76911(12) 0.3227(3) 0.0154(7) Uani 1 1 d . . . A 1
N10 N 0.0677(4) 0.55812(13) 0.5457(3) 0.0235(9) Uani 1 1 d . . . F 1
N11 N 0.5813(5) 0.51322(16) 0.6575(4) 0.0404(11) Uani 1 1 d . . . B 1
N12 N 0.6302(8) 0.3185(3) 0.3524(9) 0.138(4) Uani 1 1 d D . . C 1
O1 O 0.7058(3) 0.63140(10) 0.6170(2) 0.0177(6) Uani 1 1 d . . . A 1
O2 O 0.4482(3) 0.67402(10) 0.0553(2) 0.0187(6) Uani 1 1 d . . . A 1
O3 O 0.3560(3) 0.72176(10) 0.1469(2) 0.0169(6) Uani 1 1 d . . . A 1
O4 O 0.2873(3) 0.72206(11) -0.0288(2) 0.0262(8) Uani 1 1 d . . . A 1
O5 O 0.6084(3) 0.75909(10) 0.2576(2) 0.0149(6) Uani 1 1 d . . . A 1
O6 O 0.4984(3) 0.73230(10) 0.3664(2) 0.0161(6) Uani 1 1 d . . . A 1
O7 O 0.5157(3) 0.81069(10) 0.3434(2) 0.0209(7) Uani 1 1 d . . . A 1
O8 O -0.0136(3) 0.56442(12) 0.4575(3) 0.0338(8) Uani 1 1 d . . . F 1
O9 O 0.0370(4) 0.55664(13) 0.6313(3) 0.0393(9) Uani 1 1 d . . . F 1
O10 O 0.1918(3) 0.55399(11) 0.5497(2) 0.0255(7) Uani 1 1 d . . . F 1
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
N1 C1 C2 111.4(3) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 N3 113.9(3) . . ?
N2 C2 C1 123.4(4) . . ?
N3 C2 C1 122.6(4) . . ?
C4 C3 C8 120.3(4) . . ?
C4 C3 N2 131.2(4) . . ?
C8 C3 N2 108.5(3) . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 122.4(4) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 116.0(4) . . ?
C6 C7 H7 122.0 . . ?
C8 C7 H7 122.0 . . ?
N3 C8 C7 131.4(4) . . ?
N3 C8 C3 106.3(4) . . ?
C7 C8 C3 122.3(4) . . ?
C10 C9 N1 112.6(3) . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N4 C10 N5 112.2(4) . . ?
N4 C10 C9 126.0(4) . . ?
N5 C10 C9 121.8(4) . . ?
N4 C11 C12 130.2(4) . . ?
N4 C11 C16 109.4(3) . . ?
C12 C11 C16 120.4(4) . . ?
C13 C12 C11 117.6(4) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 121.5(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 117.1(4) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C15 C16 N5 133.4(4) . . ?
C15 C16 C11 121.7(4) . . ?
N5 C16 C11 104.9(4) . . ?
O1 C17 N1 111.3(3) . . ?
O1 C17 C19 111.8(3) . . ?
N1 C17 C19 108.9(3) . . ?
O1 C17 H17 108.2 . . ?
N1 C17 H17 108.2 . . ?
C19 C17 H17 108.2 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 123.0(4) . . ?
N6 C19 C17 115.2(3) . . ?
C20 C19 C17 121.6(4) . . ?
C21 C20 C19 118.5(4) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C30 117.9(4) . . ?
C21 C22 C23 122.7(4) . . ?
C30 C22 C23 119.5(4) . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C29 117.7(4) . . ?
C26 C25 C24 122.3(4) . . ?
C29 C25 C24 119.9(4) . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 118.5(4) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N7 C28 C27 124.1(4) . . ?
N7 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
N7 C29 C25 122.5(4) . . ?
N7 C29 C30 118.6(4) . . ?
C25 C29 C30 118.9(3) . . ?
N6 C30 C22 121.5(4) . . ?
N6 C30 C29 118.7(3) . . ?
C22 C30 C29 119.8(4) . . ?
N11 C31 C32 179.9(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N12 C33 C34 149.8(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 Gd1 O2 88.15(10) . . ?
N4 Gd1 O6 147.00(10) . . ?
O2 Gd1 O6 120.22(9) . . ?
N4 Gd1 O5 149.81(11) . . ?
O2 Gd1 O5 93.29(9) . . ?
O6 Gd1 O5 52.65(9) . . ?
N4 Gd1 N2 76.40(11) . . ?
O2 Gd1 N2 85.81(10) . . ?
O6 Gd1 N2 88.44(10) . . ?
O5 Gd1 N2 133.78(10) . . ?
N4 Gd1 N6 81.96(11) . . ?
O2 Gd1 N6 139.65(10) . . ?
O6 Gd1 N6 85.23(10) . . ?
O5 Gd1 N6 77.52(10) . . ?
N2 Gd1 N6 128.66(10) . . ?
N4 Gd1 O3 131.54(10) . . ?
O2 Gd1 O3 51.66(9) . . ?
O6 Gd1 O3 69.42(9) . . ?
O5 Gd1 O3 68.83(9) . . ?
N2 Gd1 O3 74.97(10) . . ?
N6 Gd1 O3 145.71(9) . . ?
N4 Gd1 N7 80.61(11) . . ?
O2 Gd1 N7 75.11(10) . . ?
O6 Gd1 N7 120.55(10) . . ?
O5 Gd1 N7 70.71(10) . . ?
N2 Gd1 N7 150.48(10) . . ?
N6 Gd1 N7 64.72(10) . . ?
O3 Gd1 N7 108.27(10) . . ?
N4 Gd1 N1 68.77(11) . . ?
O2 Gd1 N1 146.67(10) . . ?
O6 Gd1 N1 78.31(10) . . ?
O5 Gd1 N1 118.86(9) . . ?
N2 Gd1 N1 66.07(10) . . ?
N6 Gd1 N1 62.75(10) . . ?
O3 Gd1 N1 129.43(10) . . ?
N7 Gd1 N1 121.62(10) . . ?
C17 N1 C1 108.2(3) . . ?
C17 N1 C9 110.5(3) . . ?
C1 N1 C9 112.0(3) . . ?
C17 N1 Gd1 104.7(2) . . ?
C1 N1 Gd1 109.8(2) . . ?
C9 N1 Gd1 111.3(2) . . ?
C2 N2 C3 104.4(3) . . ?
C2 N2 Gd1 117.9(2) . . ?
C3 N2 Gd1 137.3(3) . . ?
C2 N3 C8 106.8(4) . . ?
C2 N3 H3A 128(3) . . ?
C8 N3 H3A 125(3) . . ?
C10 N4 C11 105.5(3) . . ?
C10 N4 Gd1 118.9(3) . . ?
C11 N4 Gd1 134.8(3) . . ?
C10 N5 C16 107.9(3) . . ?
C10 N5 H5A 117(3) . . ?
C16 N5 H5A 134(3) . . ?
C19 N6 C30 119.1(3) . . ?
C19 N6 Gd1 120.9(3) . . ?
C30 N6 Gd1 119.9(2) . . ?
C28 N7 C29 117.4(4) . . ?
C28 N7 Gd1 124.9(3) . . ?
C29 N7 Gd1 117.5(3) . . ?
O4 N8 O3 123.3(4) . . ?
O4 N8 O2 120.9(4) . . ?
O3 N8 O2 115.8(3) . . ?
O7 N9 O5 123.0(3) . . ?
O7 N9 O6 120.8(4) . . ?
O5 N9 O6 116.2(3) . . ?
O8 N10 O9 123.3(4) . . ?
O8 N10 O10 118.7(4) . . ?
O9 N10 O10 118.0(4) . . ?
C17 O1 C18 113.5(3) . . ?
N8 O2 Gd1 98.2(2) . . ?
N8 O3 Gd1 94.2(2) . . ?
N9 O5 Gd1 94.7(2) . . ?
N9 O6 Gd1 95.2(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
C1 N1 1.485(5) . ?
C1 C2 1.491(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.327(5) . ?
C2 N3 1.340(5) . ?
C3 C4 1.392(6) . ?
C3 C8 1.398(6) . ?
C3 N2 1.413(5) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(6) . ?
C7 H7 0.9500 . ?
C8 N3 1.384(5) . ?
C9 C10 1.499(5) . ?
C9 N1 1.502(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.326(5) . ?
C10 N5 1.351(5) . ?
C11 N4 1.393(5) . ?
C11 C12 1.395(6) . ?
C11 C16 1.403(6) . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 N5 1.388(5) . ?
C17 O1 1.408(5) . ?
C17 N1 1.482(5) . ?
C17 C19 1.508(6) . ?
C17 H17 1.0000 . ?
C18 O1 1.436(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N6 1.327(5) . ?
C19 C20 1.404(6) . ?
C20 C21 1.366(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(6) . ?
C21 H21 0.9500 . ?
C22 C30 1.419(5) . ?
C22 C23 1.426(6) . ?
C23 C24 1.349(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.437(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(6) . ?
C25 C29 1.412(6) . ?
C26 C27 1.367(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(6) . ?
C27 H27 0.9500 . ?
C28 N7 1.334(5) . ?
C28 H28 0.9500 . ?
C29 N7 1.358(5) . ?
C29 C30 1.433(5) . ?
C30 N6 1.353(5) . ?
C31 N11 1.134(6) . ?
C31 C32 1.450(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N12 1.118(11) . ?
C33 C34 1.353(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Gd1 N4 2.408(3) . ?
Gd1 O2 2.432(3) . ?
Gd1 O6 2.438(3) . ?
Gd1 O5 2.466(3) . ?
Gd1 N2 2.505(3) . ?
Gd1 N6 2.521(3) . ?
Gd1 O3 2.530(3) . ?
Gd1 N7 2.584(4) . ?
Gd1 N1 2.664(3) . ?
N3 H3A 0.97(5) . ?
N5 H5A 0.88(5) . ?
N8 O4 1.215(4) . ?
N8 O3 1.266(4) . ?
N8 O2 1.288(4) . ?
N9 O7 1.219(4) . ?
N9 O5 1.266(4) . ?
N9 O6 1.297(4) . ?
N10 O8 1.231(5) . ?
N10 O9 1.235(5) . ?
N10 O10 1.288(5) . ?
