#------------------------------------------------------------------------------
#$Date: 2021-09-29 00:59:14 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129010.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_7129010
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            'C32 H37 Gd N8 O10'
_chemical_formula_weight         850.94
_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   geom
_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                 113.3990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1612(12)
_cell_length_b                   25.1081(19)
_cell_length_c                   18.9535(14)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      2.28
_cell_volume                     7058.4(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.917
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.424
_diffrn_reflns_theta_min         1.595
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       prism
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         21394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0380P)²+4.6219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16725
_reflns_number_total             21394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04567a2.cif
_cod_data_source_block           GdLQ
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129010
_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   0.541
_shelx_estimated_absorpt_t_max   0.829
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 0.77739(19) 0.59667(11) 0.79476(16) 0.0186(5) Uani 1 1 d . . . . .
H1A H 0.815039 0.618116 0.839960 0.022 Uiso 1 1 calc R U . . .
H1B H 0.718315 0.590424 0.797628 0.022 Uiso 1 1 calc R U . . .
C2 C 0.76426(18) 0.62602(10) 0.72260(16) 0.0172(5) Uani 1 1 d . . . . .
C3 C 0.78806(18) 0.65914(10) 0.62691(15) 0.0163(5) Uani 1 1 d . . . . .
C4 C 0.8212(2) 0.67616(11) 0.57308(16) 0.0211(6) Uani 1 1 d . . . . .
H4 H 0.878528 0.664875 0.575960 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7678(2) 0.71000(12) 0.51532(17) 0.0239(6) Uani 1 1 d . . . . .
H5 H 0.789424 0.722206 0.478316 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6829(2) 0.72675(12) 0.50986(17) 0.0250(6) Uani 1 1 d . . . . .
H6 H 0.647816 0.749533 0.468885 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6494(2) 0.71077(12) 0.56288(17) 0.0227(6) Uani 1 1 d . . . . .
H7 H 0.592001 0.722210 0.559678 0.027 Uiso 1 1 calc R U . . .
C8 C 0.70363(18) 0.67699(11) 0.62157(16) 0.0181(5) Uani 1 1 d . . . . .
C9 C 0.75663(18) 0.50700(11) 0.74074(16) 0.0200(5) Uani 1 1 d . . . . .
H9A H 0.746189 0.477175 0.770381 0.024 Uiso 1 1 calc R U . . .
H9B H 0.698413 0.525557 0.714081 0.024 Uiso 1 1 calc R U . . .
C10 C 0.78712(18) 0.48486(11) 0.68198(15) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.85920(18) 0.46888(10) 0.60948(15) 0.0173(5) Uani 1 1 d . . . . .
C12 C 0.92026(19) 0.46730(11) 0.57413(16) 0.0197(5) Uani 1 1 d . . . . .
H12 H 0.969625 0.491328 0.588212 0.024 Uiso 1 1 calc R U . . .
C13 C 0.9057(2) 0.42914(11) 0.51760(16) 0.0232(6) Uani 1 1 d . . . . .
H13 H 0.946443 0.426753 0.492839 0.028 Uiso 1 1 calc R U . . .
C14 C 0.8324(2) 0.39396(12) 0.49602(17) 0.0270(7) Uani 1 1 d . . . . .
H14 H 0.824458 0.368462 0.456833 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7714(2) 0.39551(12) 0.53041(18) 0.0286(7) Uani 1 1 d . . . . .
H15 H 0.721874 0.371570 0.516103 0.034 Uiso 1 1 calc R U . . .
C16 C 0.78605(19) 0.43387(11) 0.58700(16) 0.0207(6) Uani 1 1 d . . . . .
C17 C 0.86109(18) 0.52291(11) 0.87424(16) 0.0188(5) Uani 1 1 d . . . . .
H17 H 0.897498 0.551397 0.909967 0.023 Uiso 1 1 calc R U . . .
C18 C 0.8088(3) 0.52182(17) 0.9756(2) 0.0430(9) Uani 1 1 d . . . . .
H18A H 0.866333 0.506648 1.010698 0.065 Uiso 1 1 calc R U . . .
H18B H 0.760013 0.508290 0.988914 0.065 Uiso 1 1 calc R U . . .
H18C H 0.811346 0.560728 0.980025 0.065 Uiso 1 1 calc R U . . .
C19 C 0.92317(19) 0.47719(11) 0.87679(16) 0.0196(5) Uani 1 1 d . . . . .
C20 C 0.9277(2) 0.42961(12) 0.91774(18) 0.0255(6) Uani 1 1 d . . . . .
H20 H 0.889452 0.424261 0.944380 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9882(2) 0.39132(12) 0.91835(18) 0.0279(7) Uani 1 1 d . . . . .
H21 H 0.992084 0.359132 0.945840 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0448(2) 0.39906(12) 0.87868(17) 0.0236(6) Uani 1 1 d . . . . .
C23 C 1.1090(2) 0.36153(13) 0.8759(2) 0.0321(7) Uani 1 1 d . . . . .
H23 H 1.116624 0.328450 0.902097 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1600(2) 0.37357(13) 0.8350(2) 0.0319(7) Uani 1 1 d . . . . .
H24 H 1.203531 0.348504 0.833967 0.038 Uiso 1 1 calc R U . . .
C25 C 1.1502(2) 0.42166(12) 0.79462(18) 0.0257(6) Uani 1 1 d . . . . .
H25 H 1.186722 0.428230 0.766787 0.031 Uiso 1 1 calc R U . . .
C26 C 1.08811(18) 0.45961(11) 0.79467(16) 0.0200(6) Uani 1 1 d . . . . .
C27 C 1.03548(19) 0.44783(11) 0.83823(16) 0.0190(5) Uani 1 1 d . . . . .
C28 C 0.2821(2) 0.60063(12) 0.79319(17) 0.0220(6) Uani 1 1 d . . . . .
H28A H 0.223660 0.607888 0.796727 0.026 Uiso 1 1 calc R U . . .
H28B H 0.321741 0.582536 0.841130 0.026 Uiso 1 1 calc R U . . .
C29 C 0.26723(19) 0.56499(11) 0.72626(17) 0.0200(6) Uani 1 1 d . . . . .
C30 C 0.28899(19) 0.51933(11) 0.63838(16) 0.0193(5) Uani 1 1 d . . . . .
C31 C 0.3174(2) 0.49686(11) 0.58443(17) 0.0231(6) Uani 1 1 d . . . . .
H31 H 0.367518 0.511061 0.576434 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2710(2) 0.45366(12) 0.54330(18) 0.0266(6) Uani 1 1 d . . . . .
H32 H 0.290131 0.437643 0.506914 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1960(2) 0.43239(12) 0.55335(18) 0.0277(7) Uani 1 1 d . . . . .
H33 H 0.165284 0.402622 0.523443 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1661(2) 0.45407(12) 0.60601(18) 0.0257(6) Uani 1 1 d . . . . .
H34 H 0.115527 0.439903 0.613282 0.031 Uiso 1 1 calc R U . . .
C35 C 0.21368(18) 0.49764(11) 0.64785(16) 0.0201(5) Uani 1 1 d . . . . .
C36 C 0.2549(2) 0.68848(12) 0.73341(18) 0.0243(6) Uani 1 1 d . . . . .
H36A H 0.253065 0.720742 0.762776 0.029 Uiso 1 1 calc R U . . .
H36B H 0.195105 0.671120 0.716170 0.029 Uiso 1 1 calc R U . . .
C37 C 0.27098(19) 0.70515(11) 0.66392(17) 0.0209(6) Uani 1 1 d . . . . .
C38 C 0.32773(19) 0.71679(11) 0.57905(17) 0.0211(6) Uani 1 1 d . . . . .
C39 C 0.3802(2) 0.71729(12) 0.53590(18) 0.0262(6) Uani 1 1 d . . . . .
H39 H 0.434972 0.697819 0.551695 0.031 Uiso 1 1 calc R U . . .
C40 C 0.3494(2) 0.74726(14) 0.46910(19) 0.0330(7) Uani 1 1 d . . . . .
H40 H 0.383749 0.748212 0.438442 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2692(3) 0.77609(14) 0.4457(2) 0.0378(8) Uani 1 1 d . . . . .
H41 H 0.250071 0.795910 0.399279 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2166(2) 0.77670(14) 0.4880(2) 0.0334(7) Uani 1 1 d . . . . .
H42 H 0.162055 0.796398 0.472117 0.040 Uiso 1 1 calc R U . . .
C43 C 0.2484(2) 0.74670(12) 0.55557(18) 0.0244(6) Uani 1 1 d . . . . .
C44 C 0.3729(2) 0.67617(13) 0.86233(18) 0.0274(7) Uani 1 1 d . . . . .
H44 H 0.415746 0.649336 0.896727 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3053(3) 0.65630(19) 0.9533(3) 0.0583(12) Uani 1 1 d . . . . .
H45A H 0.260744 0.629184 0.925279 0.087 Uiso 1 1 calc R U . . .
H45B H 0.284685 0.675438 0.988375 0.087 Uiso 1 1 calc R U . . .
H45C H 0.363243 0.639089 0.982862 0.087 Uiso 1 1 calc R U . . .
C46 C 0.4266(2) 0.72247(13) 0.85181(18) 0.0282(7) Uani 1 1 d . . . . .
C47 C 0.4312(2) 0.77266(14) 0.8859(2) 0.0363(8) Uani 1 1 d . . . . .
H47 H 0.400828 0.779148 0.918900 0.044 Uiso 1 1 calc R U . . .
C48 C 0.4803(2) 0.81208(14) 0.8705(2) 0.0364(8) Uani 1 1 d . . . . .
H48 H 0.483023 0.846466 0.892229 0.044 Uiso 1 1 calc R U . . .
C49 C 0.5271(2) 0.80210(13) 0.82255(18) 0.0278(7) Uani 1 1 d . . . . .
C50 C 0.5784(2) 0.84040(13) 0.8040(2) 0.0322(7) Uani 1 1 d . . . . .
H50 H 0.582732 0.875702 0.823165 0.039 Uiso 1 1 calc R U . . .
C51 C 0.6220(2) 0.82644(12) 0.75797(19) 0.0300(7) Uani 1 1 d . . . . .
H51 H 0.657788 0.852244 0.746486 0.036 Uiso 1 1 calc R U . . .
C52 C 0.6152(2) 0.77464(12) 0.72704(18) 0.0248(6) Uani 1 1 d . . . . .
H52 H 0.646083 0.766276 0.695045 0.030 Uiso 1 1 calc R U . . .
C53 C 0.56402(18) 0.73600(11) 0.74281(17) 0.0206(6) Uani 1 1 d . . . . .
C54 C 0.52026(19) 0.75028(12) 0.79255(17) 0.0231(6) Uani 1 1 d . . . . .
C55 C -0.0059(3) 0.77781(18) 0.6091(3) 0.0627(13) Uani 1 1 d . . . . .
H55A H 0.013403 0.753912 0.653599 0.094 Uiso 1 1 calc R U . . .
H55B H -0.040748 0.757645 0.562399 0.094 Uiso 1 1 calc R U . . .
H55C H -0.043512 0.806267 0.616015 0.094 Uiso 1 1 calc R U . . .
C56 C 0.5092(3) 0.4071(2) 0.5961(3) 0.091(2) Uani 1 1 d . . . . .
H56A H 0.481808 0.429697 0.623095 0.136 Uiso 1 1 calc R U . . .
H56B H 0.473884 0.374277 0.579171 0.136 Uiso 1 1 calc R U . . .
H56C H 0.510051 0.426134 0.551305 0.136 Uiso 1 1 calc R U . . .
C57 C 0.1790(4) 0.82901(19) 0.8001(3) 0.0667(14) Uani 1 1 d . . . . .
H57A H 0.146002 0.798353 0.770049 0.100 Uiso 1 1 calc R U . . .
H57B H 0.189780 0.823742 0.854331 0.100 Uiso 1 1 calc R U . . .
H57C H 0.236810 0.832512 0.795159 0.100 Uiso 1 1 calc R U . . .
C58 C 0.1253(3) 0.87776(18) 0.7714(2) 0.0529(11) Uani 1 1 d . . . . .
H58A H 0.064169 0.872987 0.770594 0.063 Uiso 1 1 calc R U . . .
H58B H 0.154403 0.908164 0.805530 0.063 Uiso 1 1 calc R U . . .
C59 C 0.0867(4) 0.94208(19) 0.6691(3) 0.0768(17) Uani 1 1 d . . . . .
H59A H 0.128692 0.968869 0.703036 0.092 Uiso 1 1 calc R U . . .
H59B H 0.026673 0.947439 0.670334 0.092 Uiso 1 1 calc R U . . .
C60 C 0.0807(6) 0.9482(3) 0.5880(3) 0.116(3) Uani 1 1 d . . . . .
H60A H 0.139208 0.939637 0.586568 0.173 Uiso 1 1 calc R U . . .
H60B H 0.064392 0.984982 0.570879 0.173 Uiso 1 1 calc R U . . .
H60C H 0.034699 0.923928 0.553916 0.173 Uiso 1 1 calc R U . . .
C61 C 0.5352(4) 0.2601(2) 0.6796(4) 0.087(2) Uani 1 1 d . . . . .
H61A H 0.487654 0.262110 0.699291 0.131 Uiso 1 1 calc R U . . .
H61B H 0.538491 0.223743 0.662070 0.131 Uiso 1 1 calc R U . . .
H61C H 0.521433 0.284865 0.636421 0.131 Uiso 1 1 calc R U . . .
C62 C 0.6210(4) 0.2743(2) 0.7401(3) 0.0649(14) Uani 1 1 d . . . . .
H62A H 0.669046 0.274214 0.720170 0.078 Uiso 1 1 calc R U . . .
H62B H 0.637248 0.248357 0.782860 0.078 Uiso 1 1 calc R U . . .
C63 C 0.6881(3) 0.3428(3) 0.8340(3) 0.096(2) Uani 1 1 d . . . . .
H63A H 0.741318 0.347390 0.821103 0.116 Uiso 1 1 calc R U . . .
H63B H 0.702125 0.315149 0.874300 0.116 Uiso 1 1 calc R U . . .
C64 C 0.6661(5) 0.3938(3) 0.8620(4) 0.115(3) Uani 1 1 d . . . . .
H64A H 0.649347 0.420407 0.820819 0.173 Uiso 1 1 calc R U . . .
H64B H 0.718734 0.406343 0.906232 0.173 Uiso 1 1 calc R U . . .
H64C H 0.615514 0.388362 0.877378 0.173 Uiso 1 1 calc R U . . .
Gd1 Gd 0.96297(2) 0.56485(2) 0.75583(2) 0.01390(4) Uani 1 1 d . . . . .
Gd2 Gd 0.45328(2) 0.62772(2) 0.73216(2) 0.01865(4) Uani 1 1 d . . . . .
N1 N 0.82223(15) 0.54490(9) 0.79532(13) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.82593(15) 0.62614(9) 0.69186(13) 0.0166(4) Uani 1 1 d . . . . .
N3 N 0.69096(15) 0.65505(9) 0.68308(13) 0.0184(5) Uani 1 1 d . . . . .
H3A H 0.643518 0.659306 0.694316 0.022 Uiso 1 1 calc R U . . .
N4 N 0.85803(15) 0.50104(9) 0.66943(13) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.74163(16) 0.44526(9) 0.63465(14) 0.0221(5) Uani 1 1 d . . . . .
H5A H 0.692711 0.429482 0.634007 0.027 Uiso 1 1 calc R U . . .
N6 N 0.97567(15) 0.48589(9) 0.83912(13) 0.0177(5) Uani 1 1 d . . . . .
N7 N 1.02840(16) 0.62313(9) 0.65647(14) 0.0183(5) Uani 1 1 d . . . . .
N8 N 1.05783(18) 0.62177(10) 0.90079(14) 0.0238(5) Uani 1 1 d . . . . .
N9 N 0.32382(16) 0.65147(10) 0.78554(14) 0.0214(5) Uani 1 1 d . . . . .
N10 N 0.32179(16) 0.56211(9) 0.68917(14) 0.0191(5) Uani 1 1 d . . . . .
N11 N 0.20128(16) 0.52812(9) 0.70339(14) 0.0201(5) Uani 1 1 d . . . . .
H11A H 0.158454 0.524222 0.720601 0.024 Uiso 1 1 calc R U . . .
N12 N 0.34001(16) 0.69019(9) 0.64746(14) 0.0206(5) Uani 1 1 d . . . . .
N13 N 0.21412(17) 0.73855(10) 0.61101(15) 0.0251(5) Uani 1 1 d . . . . .
H13A H 0.164500 0.752535 0.611651 0.030 Uiso 1 1 calc R U . . .
N14 N 0.47058(16) 0.71145(10) 0.80762(14) 0.0232(5) Uani 1 1 d . . . . .
N15 N 0.51906(17) 0.56872(10) 0.63375(15) 0.0245(5) Uani 1 1 d . . . . .
N16 N 0.5627(2) 0.57933(19) 0.87940(19) 0.0587(11) Uani 1 1 d . . . . .
O1 O 0.79239(14) 0.50681(9) 0.89773(12) 0.0250(4) Uani 1 1 d . . . . .
O2 O 1.07338(13) 0.50572(7) 0.75673(11) 0.0187(4) Uani 1 1 d . . . . .
O3 O 0.97538(13) 0.58394(8) 0.63237(11) 0.0203(4) Uani 1 1 d . . . . .
O4 O 1.05263(14) 0.63564(8) 0.72742(12) 0.0235(4) Uani 1 1 d . . . . .
O5 O 1.05506(15) 0.64821(9) 0.61387(12) 0.0276(5) Uani 1 1 d . . . . .
O6 O 1.09844(15) 0.58642(9) 0.87906(12) 0.0288(5) Uani 1 1 d . . . . .
O7 O 0.97335(15) 0.62671(8) 0.85992(12) 0.0265(5) Uani 1 1 d . . . . .
O8 O 1.09590(16) 0.64952(9) 0.95732(12) 0.0339(5) Uani 1 1 d . . . . .
O9 O 0.31632(16) 0.69434(10) 0.89792(14) 0.0380(6) Uani 1 1 d . . . . .
O10 O 0.55281(13) 0.68670(8) 0.71420(12) 0.0224(4) Uani 1 1 d . . . . .
O11 O 0.45387(14) 0.60142(8) 0.60609(12) 0.0241(4) Uani 1 1 d . . . . .
O12 O 0.54841(15) 0.56099(9) 0.70608(13) 0.0288(5) Uani 1 1 d . . . . .
O13 O 0.55221(17) 0.54629(10) 0.59412(14) 0.0380(6) Uani 1 1 d . . . . .
O14 O 0.59580(16) 0.61583(11) 0.85148(14) 0.0411(6) Uani 1 1 d . . . . .
O15 O 0.47894(17) 0.57029(12) 0.84283(15) 0.0457(7) Uani 1 1 d . . . . .
O16 O 0.6077(2) 0.5550(2) 0.9367(2) 0.129(2) Uani 1 1 d . . . . .
O17 O 0.06955(17) 0.79999(10) 0.60228(16) 0.0432(6) Uani 1 1 d . . . . .
H17A H 0.086211 0.826980 0.630638 0.065 Uiso 1 1 calc R U . . .
O18 O 0.59703(17) 0.39434(11) 0.64551(16) 0.0451(7) Uani 1 1 d . . . . .
H18 H 0.596151 0.376882 0.683016 0.068 Uiso 1 1 calc R U . . .
O19 O 0.1197(2) 0.88809(12) 0.69531(17) 0.0576(8) Uani 1 1 d . . . . .
O20 O 0.61127(19) 0.32719(13) 0.76694(16) 0.0529(8) 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'
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 109.3(2) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N3 C2 N2 113.7(2) . . ?
N3 C2 C1 123.6(2) . . ?
N2 C2 C1 122.7(2) . . ?
C4 C3 C8 119.7(2) . . ?
C4 C3 N2 131.4(2) . . ?
C8 C3 N2 108.9(2) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
N3 C8 C7 131.3(3) . . ?
N3 C8 C3 106.2(2) . . ?
C7 C8 C3 122.5(3) . . ?
C10 C9 N1 113.6(2) . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N4 C10 N5 113.0(2) . . ?
N4 C10 C9 125.9(2) . . ?
N5 C10 C9 121.2(2) . . ?
C12 C11 C16 120.6(3) . . ?
C12 C11 N4 130.2(2) . . ?
C16 C11 N4 109.1(2) . . ?
C13 C12 C11 117.1(3) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 116.6(3) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
N5 C16 C15 132.1(3) . . ?
N5 C16 C11 105.4(2) . . ?
C15 C16 C11 122.4(3) . . ?
O1 C17 N1 110.8(2) . . ?
O1 C17 C19 111.6(2) . . ?
N1 C17 C19 109.0(2) . . ?
O1 C17 H17 108.5 . . ?
N1 C17 H17 108.5 . . ?
C19 C17 H17 108.5 . . ?
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 122.1(3) . . ?
N6 C19 C17 114.6(2) . . ?
C20 C19 C17 123.3(3) . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 124.6(3) . . ?
C21 C22 C27 117.0(3) . . ?
C23 C22 C27 118.4(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 122.3(3) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
O2 C26 C25 124.9(3) . . ?
O2 C26 C27 118.1(2) . . ?
C25 C26 C27 117.0(3) . . ?
N6 C27 C22 121.4(3) . . ?
N6 C27 C26 116.6(2) . . ?
C22 C27 C26 121.9(3) . . ?
N9 C28 C29 111.1(2) . . ?
N9 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N9 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N10 C29 N11 113.5(2) . . ?
N10 C29 C28 124.4(2) . . ?
N11 C29 C28 121.7(2) . . ?
C31 C30 N10 132.0(3) . . ?
C31 C30 C35 119.3(3) . . ?
N10 C30 C35 108.6(2) . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C31 C32 C33 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 116.7(3) . . ?
C33 C34 H34 121.7 . . ?
C35 C34 H34 121.7 . . ?
N11 C35 C34 131.1(3) . . ?
N11 C35 C30 106.1(2) . . ?
C34 C35 C30 122.8(3) . . ?
N9 C36 C37 114.4(2) . . ?
N9 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
N9 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N12 C37 N13 112.9(3) . . ?
N12 C37 C36 125.6(3) . . ?
N13 C37 C36 121.4(3) . . ?
C39 C38 C43 120.2(3) . . ?
C39 C38 N12 130.7(3) . . ?
C43 C38 N12 109.0(2) . . ?
C40 C39 C38 117.4(3) . . ?
C40 C39 H39 121.3 . . ?
C38 C39 H39 121.3 . . ?
C39 C40 C41 121.6(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 C43 116.1(3) . . ?
C41 C42 H42 121.9 . . ?
C43 C42 H42 121.9 . . ?
N13 C43 C42 131.6(3) . . ?
N13 C43 C38 105.8(3) . . ?
C42 C43 C38 122.6(3) . . ?
O9 C44 N9 114.1(2) . . ?
O9 C44 C46 109.3(3) . . ?
N9 C44 C46 107.6(2) . . ?
O9 C44 H44 108.6 . . ?
N9 C44 H44 108.6 . . ?
C46 C44 H44 108.6 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N14 C46 C47 122.3(3) . . ?
N14 C46 C44 113.8(3) . . ?
C47 C46 C44 123.9(3) . . ?
C48 C47 C46 118.6(3) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C47 C48 C49 120.7(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C54 119.4(3) . . ?
C50 C49 C48 124.0(3) . . ?
C54 C49 C48 116.6(3) . . ?
C51 C50 C49 119.4(3) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 121.7(3) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
O10 C53 C52 124.0(3) . . ?
O10 C53 C54 118.5(3) . . ?
C52 C53 C54 117.5(3) . . ?
N14 C54 C49 122.3(3) . . ?
N14 C54 C53 116.4(2) . . ?
C49 C54 C53 121.2(3) . . ?
O17 C55 H55A 109.5 . . ?
O17 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O17 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O18 C56 H56A 109.5 . . ?
O18 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O18 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O19 C58 C57 108.4(4) . . ?
O19 C58 H58A 110.0 . . ?
C57 C58 H58A 110.0 . . ?
O19 C58 H58B 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
O19 C59 C60 107.9(4) . . ?
O19 C59 H59A 110.1 . . ?
C60 C59 H59A 110.1 . . ?
O19 C59 H59B 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 O20 107.4(4) . . ?
C61 C62 H62A 110.2 . . ?
O20 C62 H62A 110.2 . . ?
C61 C62 H62B 110.2 . . ?
O20 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
O20 C63 C64 107.9(5) . . ?
O20 C63 H63A 110.1 . . ?
C64 C63 H63A 110.1 . . ?
O20 C63 H63B 110.1 . . ?
C64 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O2 Gd1 N4 84.94(7) . . ?
O2 Gd1 O7 126.23(7) . . ?
N4 Gd1 O7 139.62(7) . . ?
O2 Gd1 O3 77.26(7) . . ?
N4 Gd1 O3 77.73(7) . . ?
O7 Gd1 O3 129.05(7) . . ?
O2 Gd1 O4 86.92(7) . . ?
N4 Gd1 O4 129.50(7) . . ?
O7 Gd1 O4 82.09(7) . . ?
O3 Gd1 O4 51.88(6) . . ?
O2 Gd1 N6 67.41(7) . . ?
N4 Gd1 N6 76.26(7) . . ?
O7 Gd1 N6 91.84(7) . . ?
O3 Gd1 N6 137.42(7) . . ?
O4 Gd1 N6 142.99(7) . . ?
O2 Gd1 O6 75.54(7) . . ?
N4 Gd1 O6 150.84(7) . . ?
O7 Gd1 O6 51.02(7) . . ?
O3 Gd1 O6 117.61(7) . . ?
O4 Gd1 O6 71.55(7) . . ?
N6 Gd1 O6 76.32(7) . . ?
O2 Gd1 N2 154.68(7) . . ?
N4 Gd1 N2 80.63(7) . . ?
O7 Gd1 N2 76.84(7) . . ?
O3 Gd1 N2 79.40(7) . . ?
O4 Gd1 N2 86.38(7) . . ?
N6 Gd1 N2 127.87(7) . . ?
O6 Gd1 N2 124.84(7) . . ?
O2 Gd1 N1 127.47(7) . . ?
N4 Gd1 N1 68.09(7) . . ?
O7 Gd1 N1 72.12(7) . . ?
O3 Gd1 N1 133.61(7) . . ?
O4 Gd1 N1 144.94(7) . . ?
N6 Gd1 N1 62.91(7) . . ?
O6 Gd1 N1 107.24(7) . . ?
N2 Gd1 N1 65.19(7) . . ?
O10 Gd2 O15 127.94(8) . . ?
O10 Gd2 O12 83.07(7) . . ?
O15 Gd2 O12 82.16(8) . . ?
O10 Gd2 N12 82.89(8) . . ?
O15 Gd2 N12 139.96(8) . . ?
O12 Gd2 N12 131.85(7) . . ?
O10 Gd2 O11 76.08(7) . . ?
O15 Gd2 O11 127.27(8) . . ?
O12 Gd2 O11 51.84(7) . . ?
N12 Gd2 O11 80.08(7) . . ?
O10 Gd2 N14 67.55(7) . . ?
O15 Gd2 N14 93.61(9) . . ?
O12 Gd2 N14 138.97(8) . . ?
N12 Gd2 N14 73.86(8) . . ?
O11 Gd2 N14 137.17(8) . . ?
O10 Gd2 O14 76.50(9) . . ?
O15 Gd2 O14 51.48(9) . . ?
O12 Gd2 O14 71.21(8) . . ?
N12 Gd2 O14 146.90(8) . . ?
O11 Gd2 O14 118.68(7) . . ?
N14 Gd2 O14 74.42(8) . . ?
O10 Gd2 N10 155.11(7) . . ?
O15 Gd2 N10 74.27(9) . . ?
O12 Gd2 N10 90.22(7) . . ?
N12 Gd2 N10 83.91(8) . . ?
O11 Gd2 N10 80.92(7) . . ?
N14 Gd2 N10 128.04(7) . . ?
O14 Gd2 N10 123.87(9) . . ?
O10 Gd2 N9 126.62(7) . . ?
O15 Gd2 N9 72.78(8) . . ?
O12 Gd2 N9 149.15(8) . . ?
N12 Gd2 N9 67.74(8) . . ?
O11 Gd2 N9 135.39(7) . . ?
N14 Gd2 N9 62.03(7) . . ?
O14 Gd2 N9 104.77(8) . . ?
N10 Gd2 N9 66.14(7) . . ?
C17 N1 C1 110.1(2) . . ?
C17 N1 C9 111.2(2) . . ?
C1 N1 C9 110.0(2) . . ?
C17 N1 Gd1 106.40(15) . . ?
C1 N1 Gd1 107.27(15) . . ?
C9 N1 Gd1 111.69(15) . . ?
C2 N2 C3 104.0(2) . . ?
C2 N2 Gd1 116.35(17) . . ?
C3 N2 Gd1 139.41(17) . . ?
C2 N3 C8 107.2(2) . . ?
C2 N3 H3A 126.4 . . ?
C8 N3 H3A 126.4 . . ?
C10 N4 C11 105.1(2) . . ?
C10 N4 Gd1 120.20(18) . . ?
C11 N4 Gd1 134.07(17) . . ?
C10 N5 C16 107.4(2) . . ?
C10 N5 H5A 126.3 . . ?
C16 N5 H5A 126.3 . . ?
C19 N6 C27 119.9(2) . . ?
C19 N6 Gd1 124.26(18) . . ?
C27 N6 Gd1 115.48(17) . . ?
O5 N7 O3 121.7(2) . . ?
O5 N7 O4 121.5(2) . . ?
O3 N7 O4 116.8(2) . . ?
O8 N8 O6 122.7(3) . . ?
O8 N8 O7 121.4(3) . . ?
O6 N8 O7 115.9(2) . . ?
C28 N9 C36 110.8(2) . . ?
C28 N9 C44 110.5(2) . . ?
C36 N9 C44 110.9(2) . . ?
C28 N9 Gd2 107.14(16) . . ?
C36 N9 Gd2 111.90(16) . . ?
C44 N9 Gd2 105.34(16) . . ?
C29 N10 C30 104.8(2) . . ?
C29 N10 Gd2 116.02(18) . . ?
C30 N10 Gd2 139.03(18) . . ?
C29 N11 C35 106.9(2) . . ?
C29 N11 H11A 126.5 . . ?
C35 N11 H11A 126.5 . . ?
C37 N12 C38 105.0(2) . . ?
C37 N12 Gd2 120.3(2) . . ?
C38 N12 Gd2 134.68(18) . . ?
C37 N13 C43 107.2(2) . . ?
C37 N13 H13A 126.4 . . ?
C43 N13 H13A 126.4 . . ?
C46 N14 C54 119.4(3) . . ?
C46 N14 Gd2 124.9(2) . . ?
C54 N14 Gd2 115.07(18) . . ?
O13 N15 O11 122.6(3) . . ?
O13 N15 O12 121.7(3) . . ?
O11 N15 O12 115.8(2) . . ?
O16 N16 O15 122.1(4) . . ?
O16 N16 O14 122.3(4) . . ?
O15 N16 O14 115.6(3) . . ?
C17 O1 C18 113.6(2) . . ?
C26 O2 Gd1 122.18(17) . . ?
N7 O3 Gd1 96.14(15) . . ?
N7 O4 Gd1 95.21(15) . . ?
N8 O6 Gd1 94.56(16) . . ?
N8 O7 Gd1 98.08(16) . . ?
C44 O9 C45 114.4(3) . . ?
C53 O10 Gd2 121.68(17) . . ?
N15 O11 Gd2 95.40(16) . . ?
N15 O12 Gd2 96.74(16) . . ?
N16 O14 Gd2 94.2(2) . . ?
N16 O15 Gd2 98.3(2) . . ?
C55 O17 H17A 109.5 . . ?
C56 O18 H18 109.5 . . ?
C58 O19 C59 112.2(3) . . ?
C63 O20 C62 112.6(4) . . ?
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 1.486(3) . ?
C1 C2 1.493(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N3 1.338(3) . ?
C2 N2 1.339(3) . ?
C3 C4 1.394(4) . ?
C3 C8 1.401(4) . ?
C3 N2 1.406(3) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(4) . ?
C7 H7 0.9500 . ?
C8 N3 1.376(3) . ?
C9 C10 1.493(4) . ?
C9 N1 1.493(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.323(3) . ?
C10 N5 1.345(3) . ?
C11 C12 1.396(4) . ?
C11 C16 1.397(4) . ?
C11 N4 1.400(3) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 N5 1.388(4) . ?
C17 O1 1.410(3) . ?
C17 N1 1.480(3) . ?
C17 C19 1.513(4) . ?
C17 H17 1.0000 . ?
C18 O1 1.442(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N6 1.326(4) . ?
C19 C20 1.411(4) . ?
C20 C21 1.368(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.418(4) . ?
C22 C27 1.421(4) . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 O2 1.333(3) . ?
C26 C27 1.432(4) . ?
C27 N6 1.364(3) . ?
C28 N9 1.477(4) . ?
C28 C29 1.492(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N10 1.330(4) . ?
C29 N11 1.347(4) . ?
C30 C31 1.396(4) . ?
C30 N10 1.399(3) . ?
C30 C35 1.408(4) . ?
C31 C32 1.372(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.406(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 N11 1.379(4) . ?
C36 N9 1.485(4) . ?
C36 C37 1.500(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N12 1.327(4) . ?
C37 N13 1.349(4) . ?
C38 C39 1.392(4) . ?
C38 C43 1.398(4) . ?
C38 N12 1.401(4) . ?
C39 C40 1.384(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(5) . ?
C42 H42 0.9500 . ?
C43 N13 1.384(4) . ?
C44 O9 1.410(3) . ?
C44 N9 1.488(4) . ?
C44 C46 1.511(4) . ?
C44 H44 1.0000 . ?
C45 O9 1.481(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N14 1.325(4) . ?
C46 C47 1.404(4) . ?
C47 C48 1.371(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.416(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.403(4) . ?
C49 C54 1.407(4) . ?
C50 C51 1.367(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.413(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(4) . ?
C52 H52 0.9500 . ?
C53 O10 1.335(3) . ?
C53 C54 1.431(4) . ?
C54 N14 1.364(4) . ?
C55 O17 1.393(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O18 1.392(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.474(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O19 1.432(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 O19 1.469(5) . ?
C59 C60 1.508(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.450(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 O20 1.452(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O20 1.434(6) . ?
C63 C64 1.482(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
Gd1 O2 2.3161(19) . ?
Gd1 N4 2.433(2) . ?
Gd1 O7 2.464(2) . ?
Gd1 O3 2.4735(19) . ?
Gd1 O4 2.484(2) . ?
Gd1 N6 2.491(2) . ?
Gd1 O6 2.546(2) . ?
Gd1 N2 2.571(2) . ?
Gd1 N1 2.709(2) . ?
Gd2 O10 2.3090(19) . ?
Gd2 O15 2.441(3) . ?
Gd2 O12 2.454(2) . ?
Gd2 N12 2.460(3) . ?
Gd2 O11 2.483(2) . ?
Gd2 N14 2.495(2) . ?
Gd2 O14 2.524(2) . ?
Gd2 N10 2.553(2) . ?
Gd2 N9 2.727(2) . ?
N3 H3A 0.8800 . ?
N5 H5A 0.8800 . ?
N7 O5 1.229(3) . ?
N7 O3 1.265(3) . ?
N7 O4 1.281(3) . ?
N8 O8 1.220(3) . ?
N8 O6 1.266(3) . ?
N8 O7 1.280(3) . ?
N11 H11A 0.8800 . ?
N13 H13A 0.8800 . ?
N15 O13 1.220(3) . ?
N15 O11 1.273(3) . ?
N15 O12 1.275(3) . ?
N16 O16 1.206(5) . ?
N16 O15 1.272(4) . ?
N16 O14 1.278(5) . ?
O17 H17A 0.8400 . ?
O18 H18 0.8400 . ?
