# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PHC
_database_code_depnum_ccdc_archive 'CCDC 2053436'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;



# start Validation Reply Form

_vrf_PLAT430_PHC                 
; 
PROBLEM:  Short Inter D...A Contact                                   2.7 Ang.
RESPONSE: Water molecules are coordinated to Gd complexes. Several of them are
          disordered with partial occupancies, therefore their hydrogens 
          couldn't be located and modeled. The missing hydrogens prevent the
          proper identification of these hydrogen bonds.
;

_vrf_PLAT043_PHC                 
; 
PROBLEM:  Calculated and Reported Mol. Weight Differ by ..         36.26 Check
RESPONSE: Water molecules are coordinated to Gd complexes. Several of them are
          disordered with partial occupancies, therefore their hydrogens 
          couldn't be located and modeled. The missing hydrogens have been
          included into the unit cell content description.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H32 Gd N4 O10 Na, 10.5 (H2 O)'
_chemical_formula_sum            'C23 H53 Gd N4 Na O20.50'
_chemical_formula_weight         893.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1160 3.8222 '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'
Na Na 0.0360 0.0243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.550(4)
_cell_length_b                   17.234(3)
_cell_length_c                   24.922(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.01(3)
_cell_angle_gamma                90
_cell_volume                     7245(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10183
_cell_measurement_theta_min      2.039
_cell_measurement_theta_max      29.999

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.844
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700

_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111879
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.039
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             22004
_reflns_number_gt                21919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for methyl groups and water molecules).
Geometric restrains have been used for disordered (PHC and solvent) 
fragments. Anisotropic thermal motion modeling has been applied to 
all atoms and water molecules with occupancies greater than 50%.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+10.3402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00287(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         22004
_refine_ls_number_parameters     1268
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

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
Gd_11 Gd 0.89753(2) 0.76552(2) 0.42107(2) 0.01832(3) Uani 1 1 d . . . . .
CA_12 C 0.83915(15) 1.09064(15) 0.28307(12) 0.0376(5) Uani 1 1 d . . . . .
OA2_12 O 0.86190(15) 1.15565(13) 0.27172(12) 0.0587(6) Uani 1 1 d . . . . .
OA_12 O 0.83591(14) 1.03158(13) 0.25249(9) 0.0476(5) Uani 1 1 d . . . . .
O3_12 O 0.81932(8) 0.68573(8) 0.34699(6) 0.0203(2) Uani 1 1 d . . . . .
O1_12 O 0.83105(10) 0.87476(8) 0.36629(7) 0.0291(3) Uani 1 1 d . . . . .
H1_12 H 0.785846 0.870525 0.343682 0.044 Uiso 1 1 calc R U . . .
O4_12 O 0.77033(9) 0.66453(9) 0.25533(6) 0.0276(3) Uani 1 1 d . . . . .
O5_12 O 0.87713(9) 0.66598(9) 0.48110(7) 0.0277(3) Uani 1 1 d . . . . .
O6_12 O 0.87606(11) 0.54070(10) 0.50423(7) 0.0336(3) Uani 1 1 d . . . . .
C12_12 C 0.82068(11) 0.69254(11) 0.29638(8) 0.0204(3) Uani 1 1 d . . . . .
C5_12 C 0.77196(15) 1.14994(14) 0.34979(13) 0.0403(6) Uani 1 1 d . . . . .
H5_12 H 0.770600 1.196997 0.329690 0.048 Uiso 1 1 calc R U . . .
C2_12 C 0.86411(14) 0.94866(12) 0.35904(9) 0.0289(4) Uani 1 1 d . . . . .
H2_12 H 0.874155 0.951490 0.321498 0.035 Uiso 1 1 calc R U . A 1
C3_12 C 0.81319(13) 1.01662(12) 0.36680(9) 0.0282(4) Uani 1 1 d . . . . .
C4_12 C 0.80863(13) 1.08456(12) 0.33456(10) 0.0312(4) Uani 1 1 d . . . . .
C8_12 C 0.77854(15) 1.01419(16) 0.41060(10) 0.0356(5) Uani 1 1 d . . . . .
H8_12 H 0.781322 0.967924 0.431772 0.043 Uiso 1 1 calc R U . . .
C6_12 C 0.73790(15) 1.14732(17) 0.39327(14) 0.0474(7) Uani 1 1 d . . . . .
H6_12 H 0.712950 1.192264 0.402635 0.057 Uiso 1 1 calc R U . . .
C16_12 C 0.89527(12) 0.59520(13) 0.47784(9) 0.0275(4) Uani 1 1 d . . . . .
C7_12 C 0.73975(15) 1.07893(19) 0.42377(12) 0.0448(6) Uani 1 1 d . . . . .
H7_12 H 0.714874 1.076657 0.453101 0.054 Uiso 1 1 calc R U . . .
C20A_12 C 0.9382(4) 0.8468(4) 0.5427(2) 0.0260(14) Uani 0.65(2) 1 d D . P B 1
O7A_12 O 0.88830(10) 0.84611(10) 0.49480(7) 0.0314(3) Uani 0.65(2) 1 d D . P B
1
O8A_12 O 0.9323(3) 0.8873(2) 0.58266(16) 0.0314(12) Uani 0.65(2) 1 d D . P B 1
N4A_12 N 1.02572(19) 0.7580(2) 0.50477(13) 0.0251(6) Uani 0.595(4) 1 d D . P B
1
N2A_12 N 0.9517(2) 0.7635(2) 0.33071(15) 0.0232(8) Uani 0.595(4) 1 d D . P B 1
N1A_12 N 0.9943(2) 0.8829(2) 0.41732(19) 0.0267(9) Uani 0.595(4) 1 d D . P B 1
N3A_12 N 0.9819(2) 0.63928(19) 0.41633(17) 0.0247(6) Uani 0.595(4) 1 d D . P B
1
C22A_12 C 1.0530(2) 0.8897(3) 0.4722(2) 0.0292(8) Uani 0.595(4) 1 d D . P B 1
H22A_12 H 1.027729 0.914209 0.498834 0.035 Uiso 0.595(4) 1 calc R U P B 1
H22B_12 H 1.096808 0.923790 0.468723 0.035 Uiso 0.595(4) 1 calc R U P B 1
C21A_12 C 1.0865(2) 0.8119(2) 0.49483(15) 0.0293(8) Uani 0.595(4) 1 d D . P B 1
H21A_12 H 1.111847 0.787582 0.468103 0.035 Uiso 0.595(4) 1 calc R U P B 1
H21B_12 H 1.128069 0.819957 0.530383 0.035 Uiso 0.595(4) 1 calc R U P B 1
C11A_12 C 0.88591(13) 0.74074(13) 0.28388(9) 0.0269(4) Uani 0.595(4) 1 d D . P
B 1
H11A_12 H 0.907669 0.711221 0.257375 0.032 Uiso 0.595(4) 1 calc R U P B 1
H11B_12 H 0.861592 0.788537 0.264507 0.032 Uiso 0.595(4) 1 calc R U P B 1
C10A_12 C 0.9850(2) 0.8382(2) 0.31975(15) 0.0268(7) Uani 0.595(4) 1 d D . P B 1
H10A_12 H 0.941380 0.873981 0.301716 0.032 Uiso 0.595(4) 1 calc R U P B 1
H10B_12 H 1.017964 0.830050 0.293750 0.032 Uiso 0.595(4) 1 calc R U P B 1
C17A_12 C 1.0620(2) 0.6423(2) 0.45710(15) 0.0286(7) Uani 0.595(4) 1 d D . P B 1
H17A_12 H 1.097974 0.672785 0.440787 0.034 Uiso 0.595(4) 1 calc R U P B 1
H17B_12 H 1.083524 0.589007 0.463858 0.034 Uiso 0.595(4) 1 calc R U P B 1
C9A_12 C 1.0350(2) 0.8742(2) 0.37308(18) 0.0307(8) Uani 0.595(4) 1 d D . P B 1
H9A1_12 H 1.082866 0.841847 0.387668 0.037 Uiso 0.595(4) 1 calc R U P B 1
H9A2_12 H 1.052805 0.926035 0.364339 0.037 Uiso 0.595(4) 1 calc R U P B 1
C18A_12 C 1.0607(3) 0.6785(3) 0.5125(2) 0.0282(10) Uani 0.595(4) 1 d D . P B 1
H18A_12 H 1.029367 0.645159 0.530812 0.034 Uiso 0.595(4) 1 calc R U P B 1
H18B_12 H 1.115512 0.681256 0.537252 0.034 Uiso 0.595(4) 1 calc R U P B 1
C1A_12 C 0.94225(14) 0.95371(13) 0.40487(13) 0.0386(6) Uani 0.595(4) 1 d D . P
B 1
H1A1_12 H 0.973743 0.996281 0.394948 0.046 Uiso 0.595(4) 1 calc R U P B 1
H1A2_12 H 0.929886 0.969118 0.439807 0.046 Uiso 0.595(4) 1 calc R U P B 1
C19A_12 C 1.00254(15) 0.78590(18) 0.55548(10) 0.0383(5) Uani 0.595(4) 1 d D . P
B 1
H19A_12 H 0.984232 0.740923 0.573304 0.046 Uiso 0.595(4) 1 calc R U P B 1
H19B_12 H 1.050019 0.807492 0.582646 0.046 Uiso 0.595(4) 1 calc R U P B 1
C14A_12 C 0.9920(2) 0.6266(2) 0.35991(17) 0.0266(7) Uani 0.595(4) 1 d D . P B 1
H14A_12 H 0.942296 0.605699 0.334889 0.032 Uiso 0.595(4) 1 calc R U P B 1
H14B_12 H 1.034619 0.588032 0.362002 0.032 Uiso 0.595(4) 1 calc R U P B 1
C13A_12 C 1.01301(19) 0.7017(2) 0.33658(14) 0.0268(7) Uani 0.595(4) 1 d D . P B
1
H13A_12 H 1.063729 0.721024 0.361308 0.032 Uiso 0.595(4) 1 calc R U P B 1
H13B_12 H 1.021226 0.691537 0.299479 0.032 Uiso 0.595(4) 1 calc R U P B 1
C15A_12 C 0.94194(17) 0.57550(14) 0.43660(13) 0.0412(6) Uani 0.595(4) 1 d D . P
B 1
H15A_12 H 0.982579 0.536544 0.454278 0.049 Uiso 0.595(4) 1 calc R U P B 1
H15B_12 H 0.905252 0.550380 0.403797 0.049 Uiso 0.595(4) 1 calc R U P B 1
C20B_12 C 0.9262(8) 0.8342(11) 0.5464(3) 0.037(4) Uani 0.35(2) 1 d D . P B 2
O7B_12 O 0.88830(10) 0.84611(10) 0.49480(7) 0.0314(3) Uani 0.35(2) 1 d D . P B
2
O8B_12 O 0.9096(15) 0.865(2) 0.5872(5) 0.113(8) Uani 0.35(2) 1 d D . P B 2
N4B_12 N 1.0309(3) 0.7950(4) 0.5042(2) 0.0335(12) Uani 0.405(4) 1 d D . P B 2
N2B_12 N 0.9577(3) 0.7349(3) 0.3359(2) 0.0248(13) Uani 0.405(4) 1 d D . P B 2
N1B_12 N 0.9863(4) 0.8814(3) 0.3977(3) 0.036(2) Uani 0.405(4) 1 d D . P B 2
N3B_12 N 1.0010(3) 0.6460(2) 0.4428(2) 0.0250(9) Uani 0.405(4) 1 d D . P B 2
C22B_12 C 1.0657(3) 0.8890(4) 0.4391(3) 0.0416(17) Uani 0.405(4) 1 d D . P B 2
H22C_12 H 1.086654 0.941962 0.437270 0.050 Uiso 0.405(4) 1 calc R U P B 2
H22D_12 H 1.103113 0.851620 0.429965 0.050 Uiso 0.405(4) 1 calc R U P B 2
C21B_12 C 1.0595(4) 0.8735(4) 0.4972(3) 0.0442(19) Uani 0.405(4) 1 d D . P B 2
H21C_12 H 1.112353 0.880789 0.524062 0.053 Uiso 0.405(4) 1 calc R U P B 2
H21D_12 H 1.023040 0.911907 0.506329 0.053 Uiso 0.405(4) 1 calc R U P B 2
C11B_12 C 0.88591(13) 0.74074(13) 0.28388(9) 0.0269(4) Uani 0.405(4) 1 d D . P
B 2
H11C_12 H 0.868812 0.795417 0.276756 0.032 Uiso 0.405(4) 1 calc R U P B 2
H11D_12 H 0.899656 0.720318 0.250605 0.032 Uiso 0.405(4) 1 calc R U P B 2
C10B_12 C 1.0224(3) 0.7881(3) 0.3311(3) 0.0335(12) Uani 0.405(4) 1 d D . P B 2
H10C_12 H 1.029517 0.783983 0.293096 0.040 Uiso 0.405(4) 1 calc R U P B 2
H10D_12 H 1.072746 0.772498 0.358201 0.040 Uiso 0.405(4) 1 calc R U P B 2
C17B_12 C 1.0580(5) 0.6550(4) 0.4988(3) 0.0305(16) Uani 0.405(4) 1 d D . P B 2
H17C_12 H 1.101430 0.616851 0.502797 0.037 Uiso 0.405(4) 1 calc R U P B 2
H17D_12 H 1.030659 0.643195 0.527699 0.037 Uiso 0.405(4) 1 calc R U P B 2
C9B_12 C 1.0031(4) 0.8712(3) 0.3421(3) 0.0353(14) Uani 0.405(4) 1 d D . P B 2
H9B1_12 H 1.048344 0.904817 0.340739 0.042 Uiso 0.405(4) 1 calc R U P B 2
H9B2_12 H 0.956360 0.888374 0.312164 0.042 Uiso 0.405(4) 1 calc R U P B 2
C18B_12 C 1.0936(3) 0.7365(3) 0.5090(3) 0.0339(13) Uani 0.405(4) 1 d D . P B 2
H18C_12 H 1.131237 0.739130 0.546690 0.041 Uiso 0.405(4) 1 calc R U P B 2
H18D_12 H 1.123190 0.747784 0.481334 0.041 Uiso 0.405(4) 1 calc R U P B 2
C1B_12 C 0.94225(14) 0.95371(13) 0.40487(13) 0.0386(6) Uani 0.405(4) 1 d D . P
B 2
H1B1_12 H 0.972261 1.000689 0.400202 0.046 Uiso 0.405(4) 1 calc R U P B 2
H1B2_12 H 0.932808 0.955038 0.442227 0.046 Uiso 0.405(4) 1 calc R U P B 2
C19B_12 C 1.00254(15) 0.78590(18) 0.55548(10) 0.0383(5) Uani 0.405(4) 1 d D . P
B 2
H19C_12 H 1.043427 0.804667 0.588787 0.046 Uiso 0.405(4) 1 calc R U P B 2
H19D_12 H 0.991622 0.730614 0.561224 0.046 Uiso 0.405(4) 1 calc R U P B 2
C14B_12 C 1.0449(3) 0.6372(3) 0.4009(2) 0.0279(11) Uani 0.405(4) 1 d D . P B 2
H14C_12 H 1.065440 0.583495 0.402206 0.033 Uiso 0.405(4) 1 calc R U P B 2
H14D_12 H 1.090802 0.672979 0.409721 0.033 Uiso 0.405(4) 1 calc R U P B 2
C13B_12 C 0.9926(3) 0.6543(3) 0.3425(2) 0.0243(11) Uani 0.405(4) 1 d D . P B 2
H13C_12 H 1.024301 0.647497 0.315550 0.029 Uiso 0.405(4) 1 calc R U P B 2
H13D_12 H 0.948856 0.616032 0.333041 0.029 Uiso 0.405(4) 1 calc R U P B 2
C15B_12 C 0.94194(17) 0.57550(14) 0.43660(13) 0.0412(6) Uani 0.405(4) 1 d D . P
B 2
H15C_12 H 0.906732 0.571895 0.398082 0.049 Uiso 0.405(4) 1 calc R U P B 2
H15D_12 H 0.970966 0.525948 0.446467 0.049 Uiso 0.405(4) 1 calc R U P B 2
O_13 O 0.75931(8) 0.77075(8) 0.42035(6) 0.0227(3) Uani 1 1 d D . . . .
H1_13 H 0.7207(12) 0.7620(18) 0.3906(8) 0.043(9) Uiso 1 1 d D . . . .
H2_13 H 0.7439(17) 0.8035(17) 0.4418(10) 0.054(10) Uiso 1 1 d D . . . .
NaA_14 Na 0.77206(8) 0.66158(7) 0.62428(5) 0.0371(2) Uani 0.7 1 d . . P C 1
NaB_14 Na 0.9977(9) 0.7916(9) 0.6901(6) 0.164(5) Uiso 0.3 1 d . . P B 2
OA_15 O 0.97376(18) 0.8387(2) 0.68961(11) 0.0438(7) Uani 0.7 1 d . . P D 1
OB_15 O 0.77206(8) 0.66158(7) 0.62428(5) 0.0371(2) Uani 0.3 1 d . . P E 2
Gd_21 Gd 0.55835(2) 0.62978(2) 0.31198(2) 0.01658(3) Uani 1 1 d . . . . .
CA_22 C 0.7031(2) 0.43872(17) 0.13581(16) 0.0537(8) Uani 1 1 d . . . . .
OA2_22 O 0.7551(3) 0.4272(2) 0.11080(18) 0.1100(16) Uani 1 1 d . . . . .
OA_22 O 0.63331(17) 0.46035(13) 0.11184(9) 0.0543(6) Uani 1 1 d . . . . .
O7_22 O 0.56532(8) 0.50032(8) 0.34564(6) 0.0225(3) Uani 1 1 d . . . . .
O1_22 O 0.64835(8) 0.58727(8) 0.26098(6) 0.0213(2) Uani 1 1 d . . . . .
H1_22 H 0.692254 0.608914 0.264123 0.032 Uiso 1 1 calc R U . . .
O8_22 O 0.51627(10) 0.40192(10) 0.38387(8) 0.0351(4) Uani 1 1 d . . . . .
O3_22 O 0.63753(8) 0.74533(8) 0.32256(6) 0.0196(2) Uani 1 1 d . . . . .
O4_22 O 0.69870(9) 0.83745(9) 0.28694(6) 0.0266(3) Uani 1 1 d . . . . .
C2_22 C 0.63528(12) 0.52928(11) 0.21817(8) 0.0221(3) Uani 1 1 d . . . . .
H2_22 H 0.640245 0.553193 0.182733 0.027 Uiso 1 1 calc R U . F 1
C8_22 C 0.71753(15) 0.44086(14) 0.29108(12) 0.0385(5) Uani 1 1 d . . . . .
H8_22 H 0.695784 0.467290 0.316901 0.046 Uiso 1 1 calc R U . . .
C4_22 C 0.72635(15) 0.42350(14) 0.19689(13) 0.0389(6) Uani 1 1 d . . . . .
C5_22 C 0.78246(18) 0.36377(16) 0.21758(18) 0.0524(9) Uani 1 1 d . . . . .
H5_22 H 0.805509 0.337443 0.192425 0.063 Uiso 1 1 calc R U . . .
C7_22 C 0.77170(19) 0.38092(17) 0.31020(16) 0.0524(8) Uani 1 1 d . . . . .
H7_22 H 0.785822 0.366488 0.348468 0.063 Uiso 1 1 calc R U . . .
C12_22 C 0.64795(11) 0.78563(10) 0.28232(8) 0.0197(3) Uani 1 1 d . . . . .
C6_22 C 0.80463(18) 0.34274(17) 0.27349(17) 0.0538(8) Uani 1 1 d . . . . .
H6_22 H 0.842137 0.302414 0.286311 0.065 Uiso 1 1 calc R U . . .
C3_22 C 0.69448(12) 0.46297(11) 0.23513(10) 0.0285(4) Uani 1 1 d . . . . .
C20_22 C 0.51070(12) 0.46753(11) 0.36190(8) 0.0228(3) Uani 1 1 d . . . . .
C16_22 C 0.52746(15) 0.72296(14) 0.41776(10) 0.0328(4) Uani 1 1 d . . . . .
O5_22 O 0.55126(9) 0.65865(9) 0.40324(6) 0.0260(3) Uani 1 1 d . . . . .
O6_22 O 0.53648(18) 0.74344(15) 0.46665(9) 0.0639(7) Uani 1 1 d . . . . .
N1A_22 N 0.49707(15) 0.56881(14) 0.20999(11) 0.0179(5) Uani 0.814(3) 1 d D . P
G 1
N2A_22 N 0.51803(15) 0.73618(17) 0.22873(12) 0.0168(5) Uani 0.814(3) 1 d D . P
G 1
N4A_22 N 0.42093(15) 0.55955(14) 0.30210(10) 0.0195(5) Uani 0.814(3) 1 d D U P
G 1
N3A_22 N 0.44377(19) 0.72788(19) 0.32115(11) 0.0211(5) Uani 0.814(3) 1 d D . P
G 1
C11A_22 C 0.59458(11) 0.76737(10) 0.22411(8) 0.0199(3) Uani 0.814(3) 1 d D . P
G 1
H11A_22 H 0.585293 0.815111 0.201120 0.024 Uiso 0.814(3) 1 calc R U P G 1
H11B_22 H 0.620701 0.728781 0.205655 0.024 Uiso 0.814(3) 1 calc R U P G 1
C19A_22 C 0.43398(12) 0.51233(12) 0.35387(9) 0.0242(3) Uani 0.814(3) 1 d D . P
G 1
H19A_22 H 0.389238 0.475946 0.350464 0.029 Uiso 0.814(3) 1 calc R U P G 1
H19B_22 H 0.437448 0.546553 0.386358 0.029 Uiso 0.814(3) 1 calc R U P G 1
C1A_22 C 0.55071(11) 0.50102(11) 0.21013(9) 0.0236(3) Uani 0.814(3) 1 d D . P G
1
H1A1_22 H 0.532535 0.472616 0.174340 0.028 Uiso 0.814(3) 1 calc R U P G 1
H1A2_22 H 0.548875 0.464976 0.240686 0.028 Uiso 0.814(3) 1 calc R U P G 1
C15A_22 C 0.48329(14) 0.77616(13) 0.37056(10) 0.0296(4) Uani 0.814(3) 1 d D . P
G 1
H15A_22 H 0.443197 0.806826 0.382563 0.036 Uiso 0.814(3) 1 calc R U P G 1
H15B_22 H 0.520929 0.812612 0.360740 0.036 Uiso 0.814(3) 1 calc R U P G 1
C21A_22 C 0.40208(15) 0.50481(13) 0.25377(11) 0.0214(4) Uani 0.814(3) 1 d D . P
G 1
H21A_22 H 0.346110 0.488187 0.246101 0.026 Uiso 0.814(3) 1 calc R U P G 1
H21B_22 H 0.435815 0.458081 0.263830 0.026 Uiso 0.814(3) 1 calc R U P G 1
C13A_22 C 0.47466(14) 0.80267(13) 0.24486(11) 0.0215(5) Uani 0.814(3) 1 d D . P
G 1
H13A_22 H 0.450366 0.834246 0.211312 0.026 Uiso 0.814(3) 1 calc R U P G 1
H13B_22 H 0.512838 0.835976 0.271763 0.026 Uiso 0.814(3) 1 calc R U P G 1
C9A_22 C 0.49722(16) 0.62397(15) 0.16390(10) 0.0213(5) Uani 0.814(3) 1 d D . P
G 1
H9A1_22 H 0.461987 0.603792 0.128520 0.026 Uiso 0.814(3) 1 calc R U P G 1
H9A2_22 H 0.551513 0.627424 0.159561 0.026 Uiso 0.814(3) 1 calc R U P G 1
C18A_22 C 0.35322(14) 0.61363(14) 0.29650(11) 0.0237(5) Uani 0.814(3) 1 d D . P
G 1
H18A_22 H 0.309682 0.586273 0.306795 0.028 Uiso 0.814(3) 1 calc R U P G 1
H18B_22 H 0.333254 0.630400 0.257111 0.028 Uiso 0.814(3) 1 calc R U P G 1
C10A_22 C 0.46973(14) 0.70417(13) 0.17476(10) 0.0222(5) Uani 0.814(3) 1 d D . P
G 1
H10A_22 H 0.473288 0.739315 0.144123 0.027 Uiso 0.814(3) 1 calc R U P G 1
H10B_22 H 0.413505 0.701696 0.175097 0.027 Uiso 0.814(3) 1 calc R U P G 1
C22A_22 C 0.41484(13) 0.54007(14) 0.20159(10) 0.0211(4) Uani 0.814(3) 1 d D . P
G 1
H22A_22 H 0.403077 0.500669 0.171517 0.025 Uiso 0.814(3) 1 calc R U P G 1
H22B_22 H 0.377377 0.583709 0.189391 0.025 Uiso 0.814(3) 1 calc R U P G 1
C17A_22 C 0.37731(14) 0.68434(19) 0.33347(12) 0.0242(5) Uani 0.814(3) 1 d D . P
G 1
H17A_22 H 0.331042 0.719259 0.328215 0.029 Uiso 0.814(3) 1 calc R U P G 1
H17B_22 H 0.393400 0.667675 0.373018 0.029 Uiso 0.814(3) 1 calc R U P G 1
C14A_22 C 0.41055(14) 0.77636(14) 0.27083(11) 0.0239(5) Uani 0.814(3) 1 d D . P
G 1
H14A_22 H 0.384049 0.822368 0.281309 0.029 Uiso 0.814(3) 1 calc R U P G 1
H14B_22 H 0.370246 0.746100 0.243107 0.029 Uiso 0.814(3) 1 calc R U P G 1
N1B_22 N 0.4904(5) 0.5512(5) 0.2236(4) 0.019(2) Uani 0.186(3) 1 d D . P G 2
N2B_22 N 0.5269(5) 0.7165(5) 0.2227(5) 0.023(3) Uani 0.186(3) 1 d D . P G 2
N4B_22 N 0.4210(6) 0.5789(4) 0.3175(4) 0.024(2) Uani 0.186(3) 1 d D U P G 2
N3B_22 N 0.4585(7) 0.7421(6) 0.3158(3) 0.034(5) Uani 0.186(3) 1 d D . P G 2
C11B_22 C 0.59458(11) 0.76737(10) 0.22411(8) 0.0199(3) Uani 0.186(3) 1 d D . P
G 2
H11C_22 H 0.574109 0.816844 0.205448 0.024 Uiso 0.186(3) 1 calc R U P G 2
H11D_22 H 0.627194 0.742700 0.202160 0.024 Uiso 0.186(3) 1 calc R U P G 2
C19B_22 C 0.43398(12) 0.51233(12) 0.35387(9) 0.0242(3) Uani 0.186(3) 1 d D . P
G 2
H19C_22 H 0.389526 0.475782 0.339400 0.029 Uiso 0.186(3) 1 calc R U P G 2
H19D_22 H 0.430985 0.529831 0.391067 0.029 Uiso 0.186(3) 1 calc R U P G 2
C1B_22 C 0.55071(11) 0.50102(11) 0.21013(9) 0.0236(3) Uani 0.186(3) 1 d D . P G
2
H1B1_22 H 0.529968 0.485771 0.170472 0.028 Uiso 0.186(3) 1 calc R U P G 2
H1B2_22 H 0.553806 0.453054 0.232496 0.028 Uiso 0.186(3) 1 calc R U P G 2
C15B_22 C 0.48329(14) 0.77616(13) 0.37056(10) 0.0296(4) Uani 0.186(3) 1 d D . P
G 2
H15C_22 H 0.435692 0.796344 0.379890 0.036 Uiso 0.186(3) 1 calc R U P G 2
H15D_22 H 0.517814 0.821085 0.369102 0.036 Uiso 0.186(3) 1 calc R U P G 2
C21B_22 C 0.3748(5) 0.5524(6) 0.2616(4) 0.027(2) Uani 0.186(3) 1 d D . P G 2
H21C_22 H 0.352286 0.598208 0.238766 0.033 Uiso 0.186(3) 1 calc R U P G 2
H21D_22 H 0.329938 0.520176 0.265637 0.033 Uiso 0.186(3) 1 calc R U P G 2
C13B_22 C 0.4561(5) 0.7654(5) 0.2196(4) 0.024(2) Uani 0.186(3) 1 d D . P G 2
H13C_22 H 0.407942 0.732810 0.207594 0.028 Uiso 0.186(3) 1 calc R U P G 2
H13D_22 H 0.452566 0.806239 0.191140 0.028 Uiso 0.186(3) 1 calc R U P G 2
C9B_22 C 0.4600(6) 0.6006(5) 0.1731(4) 0.025(2) Uani 0.186(3) 1 d D . P G 2
H9B1_22 H 0.406198 0.619047 0.171925 0.030 Uiso 0.186(3) 1 calc R U P G 2
H9B2_22 H 0.455604 0.568510 0.139382 0.030 Uiso 0.186(3) 1 calc R U P G 2
C18B_22 C 0.3760(6) 0.6380(5) 0.3394(5) 0.034(3) Uani 0.186(3) 1 d D . P G 2
H18C_22 H 0.399660 0.644264 0.380062 0.041 Uiso 0.186(3) 1 calc R U P G 2
H18D_22 H 0.320457 0.620542 0.333152 0.041 Uiso 0.186(3) 1 calc R U P G 2
C10B_22 C 0.5114(6) 0.6694(5) 0.1712(3) 0.023(2) Uani 0.186(3) 1 d D . P G 2
H10C_22 H 0.562469 0.651335 0.165996 0.028 Uiso 0.186(3) 1 calc R U P G 2
H10D_22 H 0.485166 0.702212 0.138718 0.028 Uiso 0.186(3) 1 calc R U P G 2
C22B_22 C 0.4225(5) 0.5061(5) 0.2312(4) 0.021(2) Uani 0.186(3) 1 d D . P G 2
H22C_22 H 0.442231 0.458300 0.252557 0.025 Uiso 0.186(3) 1 calc R U P G 2
H22D_22 H 0.387976 0.490466 0.194202 0.025 Uiso 0.186(3) 1 calc R U P G 2
C17B_22 C 0.3772(5) 0.7148(6) 0.3106(6) 0.031(3) Uani 0.186(3) 1 d D . P G 2
H17C_22 H 0.348596 0.709489 0.270510 0.038 Uiso 0.186(3) 1 calc R U P G 2
H17D_22 H 0.348967 0.754056 0.326930 0.038 Uiso 0.186(3) 1 calc R U P G 2
C14B_22 C 0.4584(6) 0.8028(5) 0.2743(4) 0.023(2) Uani 0.186(3) 1 d D . P G 2
H14C_22 H 0.506712 0.835130 0.287079 0.028 Uiso 0.186(3) 1 calc R U P G 2
H14D_22 H 0.411616 0.836831 0.269893 0.028 Uiso 0.186(3) 1 calc R U P G 2
O_23 O 0.69043(9) 0.60813(9) 0.37636(6) 0.0253(3) Uani 1 1 d D . . . .
H1_23 H 0.703(2) 0.5606(9) 0.3870(18) 0.078(14) Uiso 1 1 d D . . . .
H2_23 H 0.7309(13) 0.6305(17) 0.3691(17) 0.060(12) Uiso 1 1 d D . . . .
NaA_24 Na 0.64537(8) 0.77914(7) 0.54429(5) 0.0346(2) Uani 0.7 1 d . . P C 1
NaB_24 Na 0.6087(6) 0.6041(6) 0.4972(4) 0.102(2) Uiso 0.3 1 d . . P C 2
OA_25 O 0.6264(2) 0.5676(2) 0.49102(11) 0.0554(9) Uani 0.7 1 d . . P H 1
OB_25 O 0.64537(8) 0.77914(7) 0.54429(5) 0.0346(2) Uani 0.3 1 d . . P I 2
O_41 O 0.74167(13) 0.68810(12) 0.52625(9) 0.0418(4) Uani 1 1 d D . . . .
H1_41 H 0.7095(16) 0.659(2) 0.5014(12) 0.063 Uiso 1 1 d D U . . .
H2_41 H 0.7859(11) 0.694(2) 0.5173(14) 0.063 Uiso 1 1 d D U . . .
O_42 O 0.74822(15) 0.80004(14) 0.63774(9) 0.0499(5) Uani 1 1 d D . . . .
H1_42 H 0.753(3) 0.801(2) 0.6735(4) 0.075 Uiso 1 1 d D U . . .
H2_42 H 0.765(3) 0.8438(13) 0.6279(14) 0.075 Uiso 1 1 d D U . . .
O_43 O 0.62021(12) 0.65694(12) 0.58515(8) 0.0383(4) Uani 1 1 d D . . . .
H1_43 H 0.6187(18) 0.6234(17) 0.5589(12) 0.057 Uiso 1 1 d D U . . .
H2_43 H 0.5732(9) 0.663(2) 0.5894(14) 0.057 Uiso 1 1 d D U . . .
O_44 O 0.82291(17) 0.53742(17) 0.59949(11) 0.0618(6) Uani 1 1 d D . . . .
H1_44 H 0.7761(14) 0.519(3) 0.5827(15) 0.093 Uiso 1 1 d D U . . .
H2_44 H 0.844(2) 0.558(3) 0.5745(12) 0.093 Uiso 1 1 d D U . . .
O_45 O 0.91148(17) 0.68339(19) 0.65350(13) 0.0680(7) Uani 1 1 d D . . . .
H1_45 H 0.944(2) 0.6440(17) 0.659(2) 0.102 Uiso 1 1 d D U . . .
H2_45 H 0.933(3) 0.7208(19) 0.6763(18) 0.102 Uiso 1 1 d D U . . .
O_46 O 0.75879(15) 0.60430(13) 0.70387(10) 0.0481(5) Uani 1 1 d D . . . .
H1_46 H 0.780(2) 0.5609(13) 0.7184(14) 0.072 Uiso 1 1 d D U . . .
H2_46 H 0.734(2) 0.6252(19) 0.7258(13) 0.072 Uiso 1 1 d D U . . .
OA_47 O 0.68807(13) 0.86194(12) 0.47975(9) 0.0355(6) Uani 0.900(6) 1 d . . P C
1
OB_47 O 0.7256(10) 0.8905(10) 0.5147(7) 0.030(4) Uiso 0.100(6) 1 d . . P C 2
O_48 O 0.57944(14) 0.88706(13) 0.56316(9) 0.0457(5) Uani 1 1 d D . . . .
H1_48 H 0.6086(18) 0.9228(15) 0.5838(14) 0.069 Uiso 1 1 d D U . . .
H2_48 H 0.5392(15) 0.9092(18) 0.5395(13) 0.069 Uiso 1 1 d D U . . .
OA_51 O 0.73056(16) 0.48340(14) 0.44688(12) 0.0501(10) Uani 0.841(8) 1 d . . P
J 1
OB_51 O 0.7633(9) 0.4633(9) 0.4193(7) 0.051(4) Uiso 0.159(8) 1 d . . P J 2
OA_52 O 0.78023(18) 0.92583(17) 0.57440(11) 0.0459(8) Uani 0.752(7) 1 d . . P K
1
OB_52 O 0.7903(7) 0.9773(7) 0.5411(5) 0.064(3) Uiso 0.248(7) 1 d . . P K 2
O_53 O 0.55741(14) 0.95577(14) 0.42931(9) 0.0501(5) Uani 1 1 d D . . . .
H1_53 H 0.6007(13) 0.928(2) 0.4355(17) 0.075 Uiso 1 1 d D U . . .
H2_53 H 0.565(2) 0.9939(17) 0.4532(14) 0.075 Uiso 1 1 d D U . . .
O_54 O 0.67086(14) 0.34054(14) 0.41153(13) 0.0618(7) Uani 1 1 d D . . . .
H1_54 H 0.6234(11) 0.358(3) 0.3955(17) 0.093 Uiso 1 1 d D U . . .
H2_54 H 0.669(2) 0.311(3) 0.4396(14) 0.093 Uiso 1 1 d D U . . .
O_55 O 1.05514(17) 1.0304(2) 0.79837(13) 0.0704(8) Uani 1 1 d D . . . .
H1_55 H 1.049(2) 1.004(3) 0.7674(13) 0.106 Uiso 1 1 d D U . . .
H2_55 H 1.0084(11) 1.036(2) 0.8043(19) 0.106 Uiso 1 1 d D U . . .
OA_56 O 0.9131(2) 0.9716(2) 0.7314(3) 0.0800(19) Uani 0.818(15) 1 d . . P L 1
OB_56 O 0.9038(13) 0.9913(15) 0.7638(12) 0.087(8) Uiso 0.182(15) 1 d . . P L 2
OA_57 O 0.4344(3) 0.6304(5) 0.4924(2) 0.084(2) Uani 0.5 1 d . . P . .
O_58 O 0.41713(15) 0.91762(15) 0.50027(12) 0.0575(6) Uani 1 1 d D . . . .
H1_58 H 0.408(3) 0.930(2) 0.4652(5) 0.086 Uiso 1 1 d D U . . .
H2_58 H 0.408(3) 0.8685(8) 0.5031(16) 0.086 Uiso 1 1 d D U . . .
OA_59 O 0.81163(17) 0.1802(2) 0.15706(15) 0.0457(11) Uani 0.651(8) 1 d . . P M
1
OB_59 O 0.8043(4) 0.1282(4) 0.1427(3) 0.0461(19) Uiso 0.349(8) 1 d . . P M 2
OA_60 O 0.3787(7) 0.7644(3) 0.5044(2) 0.068(2) Uani 0.61(2) 1 d . . P N 1
OB_60 O 0.3447(5) 0.7657(4) 0.5125(3) 0.039(2) Uiso 0.39(2) 1 d . . P N 2
O_61 O 0.7760(2) 0.2796(3) 0.07511(12) 0.0811(10) Uani 1 1 d D . . . .
H1_61 H 0.782(4) 0.243(2) 0.0999(19) 0.122 Uiso 1 1 d D U . . .
H2_61 H 0.747(3) 0.317(2) 0.083(2) 0.122 Uiso 1 1 d D U . . .
OA_62 O 0.7106(3) 0.4236(3) 0.5892(2) 0.0568(11) Uani 0.5 1 d . . P O 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Gd_11 O7B_12 2.3442(16) . ?
Gd_11 O7A_12 2.3442(16) . ?
Gd_11 O5_12 2.3675(15) . ?
Gd_11 O3_12 2.4053(15) . ?
Gd_11 O_13 2.4226(15) . ?
Gd_11 N4A_12 2.616(3) . ?
Gd_11 N3A_12 2.653(3) . ?
Gd_11 N1A_12 2.659(5) . ?
Gd_11 N2B_12 2.671(6) . ?
Gd_11 N2A_12 2.675(4) . ?
Gd_11 N1B_12 2.694(7) . ?
Gd_11 N3B_12 2.700(4) . ?
CA_12 OA2_12 1.248(3) . ?
CA_12 OA_12 1.263(4) . ?
CA_12 C4_12 1.524(4) . ?
OA2_12 NaB_14 2.551(15) 3_776 ?
O3_12 C12_12 1.273(2) . ?
O1_12 C2_12 1.432(2) . ?
O1_12 H1_12 0.8400 . ?
O4_12 C12_12 1.250(2) . ?
O5_12 C16_12 1.269(3) . ?
O6_12 C16_12 1.245(3) . ?
C12_12 C11B_12 1.515(3) . ?
C12_12 C11A_12 1.515(3) . ?
C5_12 C6_12 1.375(5) . ?
C5_12 C4_12 1.401(4) . ?
C5_12 H5_12 0.9500 . ?
C2_12 C3_12 1.518(3) . ?
C2_12 C1B_12 1.526(3) . ?
C2_12 C1A_12 1.526(3) . ?
C2_12 H2_12 1.0000 . ?
C3_12 C8_12 1.389(4) . ?
C3_12 C4_12 1.410(3) . ?
C8_12 C7_12 1.393(4) . ?
C8_12 H8_12 0.9500 . ?
C6_12 C7_12 1.398(5) . ?
C6_12 H6_12 0.9500 . ?
C16_12 C15B_12 1.519(3) . ?
C16_12 C15A_12 1.519(3) . ?
C7_12 H7_12 0.9500 . ?
C20A_12 O8A_12 1.243(5) . ?
C20A_12 O7A_12 1.272(5) . ?
C20A_12 C19A_12 1.510(5) . ?
N4A_12 C21A_12 1.486(5) . ?
N4A_12 C18A_12 1.492(6) . ?
N4A_12 C19A_12 1.509(4) . ?
N2A_12 C11A_12 1.451(4) . ?
N2A_12 C10A_12 1.471(5) . ?
N2A_12 C13A_12 1.492(6) . ?
N1A_12 C22A_12 1.472(6) . ?
N1A_12 C9A_12 1.478(6) . ?
N1A_12 C1A_12 1.504(5) . ?
N3A_12 C15A_12 1.467(4) . ?
N3A_12 C14A_12 1.481(5) . ?
N3A_12 C17A_12 1.491(5) . ?
C22A_12 C21A_12 1.510(5) . ?
C22A_12 H22A_12 0.9900 . ?
C22A_12 H22B_12 0.9900 . ?
C21A_12 H21A_12 0.9900 . ?
C21A_12 H21B_12 0.9900 . ?
C11A_12 H11A_12 0.9900 . ?
C11A_12 H11B_12 0.9900 . ?
C10A_12 C9A_12 1.510(5) . ?
C10A_12 H10A_12 0.9900 . ?
C10A_12 H10B_12 0.9900 . ?
C17A_12 C18A_12 1.520(5) . ?
C17A_12 H17A_12 0.9900 . ?
C17A_12 H17B_12 0.9900 . ?
C9A_12 H9A1_12 0.9900 . ?
C9A_12 H9A2_12 0.9900 . ?
C18A_12 H18A_12 0.9900 . ?
C18A_12 H18B_12 0.9900 . ?
C1A_12 H1A1_12 0.9900 . ?
C1A_12 H1A2_12 0.9900 . ?
C19A_12 H19A_12 0.9900 . ?
C19A_12 H19B_12 0.9900 . ?
C14A_12 C13A_12 1.507(5) . ?
C14A_12 H14A_12 0.9900 . ?
C14A_12 H14B_12 0.9900 . ?
C13A_12 H13A_12 0.9900 . ?
C13A_12 H13B_12 0.9900 . ?
C15A_12 H15A_12 0.9900 . ?
C15A_12 H15B_12 0.9900 . ?
C20B_12 O8B_12 1.251(8) . ?
C20B_12 O7B_12 1.292(7) . ?
C20B_12 C19B_12 1.541(7) . ?
O8B_12 NaB_14 2.90(2) . ?
N4B_12 C21B_12 1.471(8) . ?
N4B_12 C18B_12 1.472(7) . ?
N4B_12 C19B_12 1.502(6) . ?
N2B_12 C10B_12 1.490(6) . ?
N2B_12 C13B_12 1.509(7) . ?
N2B_12 C11B_12 1.543(5) . ?
N1B_12 C22B_12 1.495(7) . ?
N1B_12 C1B_12 1.502(6) . ?
N1B_12 C9B_12 1.505(8) . ?
N3B_12 C14B_12 1.468(6) . ?
N3B_12 C17B_12 1.484(8) . ?
N3B_12 C15B_12 1.577(5) . ?
C22B_12 C21B_12 1.505(8) . ?
C22B_12 H22C_12 0.9900 . ?
C22B_12 H22D_12 0.9900 . ?
C21B_12 H21C_12 0.9900 . ?
C21B_12 H21D_12 0.9900 . ?
C11B_12 H11C_12 0.9900 . ?
C11B_12 H11D_12 0.9900 . ?
C10B_12 C9B_12 1.515(7) . ?
C10B_12 H10C_12 0.9900 . ?
C10B_12 H10D_12 0.9900 . ?
C17B_12 C18B_12 1.530(7) . ?
C17B_12 H17C_12 0.9900 . ?
C17B_12 H17D_12 0.9900 . ?
C9B_12 H9B1_12 0.9900 . ?
C9B_12 H9B2_12 0.9900 . ?
C18B_12 H18C_12 0.9900 . ?
C18B_12 H18D_12 0.9900 . ?
C1B_12 H1B1_12 0.9900 . ?
C1B_12 H1B2_12 0.9900 . ?
C19B_12 H19C_12 0.9900 . ?
C19B_12 H19D_12 0.9900 . ?
C14B_12 C13B_12 1.520(6) . ?
C14B_12 H14C_12 0.9900 . ?
C14B_12 H14D_12 0.9900 . ?
C13B_12 H13C_12 0.9900 . ?
C13B_12 H13D_12 0.9900 . ?
C15B_12 H15C_12 0.9900 . ?
C15B_12 H15D_12 0.9900 . ?
O_13 H1_13 0.868(5) . ?
O_13 H2_13 0.870(5) . ?
NaA_14 O_46 2.284(2) . ?
NaA_14 O_45 2.382(3) . ?
NaA_14 O_41 2.396(2) . ?
NaA_14 O_42 2.461(3) . ?
NaA_14 O_44 2.462(3) . ?
NaA_14 O_43 2.574(3) . ?
NaA_14 NaA_24 3.2522(19) . ?
NaA_14 H2_44 2.68(5) . ?
NaB_14 O_45 2.417(16) . ?
NaB_14 H2_45 1.63(3) . ?
Gd_21 O5_22 2.3646(15) . ?
Gd_21 O7_22 2.3749(14) . ?
Gd_21 O3_22 2.4009(14) . ?
Gd_21 O_23 2.4566(17) . ?
Gd_21 N1B_22 2.581(10) . ?
Gd_21 N4B_22 2.604(10) . ?
Gd_21 N2B_22 2.610(12) . ?
Gd_21 N3B_22 2.630(12) . ?
Gd_21 N4A_22 2.648(3) . ?
Gd_21 N3A_22 2.685(3) . ?
Gd_21 N1A_22 2.686(3) . ?
Gd_21 N2A_22 2.713(3) . ?
CA_22 OA2_22 1.255(4) . ?
CA_22 OA_22 1.261(5) . ?
CA_22 C4_22 1.486(5) . ?
O7_22 C20_22 1.271(2) . ?
O1_22 C2_22 1.433(2) . ?
O1_22 H1_22 0.8400 . ?
O8_22 C20_22 1.249(2) . ?
O3_22 C12_22 1.274(2) . ?
O4_22 C12_22 1.244(2) . ?
C2_22 C1B_22 1.522(3) . ?
C2_22 C1A_22 1.522(3) . ?
C2_22 C3_22 1.524(3) . ?
C2_22 H2_22 1.0000 . ?
C8_22 C3_22 1.394(4) . ?
C8_22 C7_22 1.396(3) . ?
C8_22 H8_22 0.9500 . ?
C4_22 C3_22 1.406(3) . ?
C4_22 C5_22 1.420(4) . ?
C5_22 C6_22 1.388(6) . ?
C5_22 H5_22 0.9500 . ?
C7_22 C6_22 1.377(5) . ?
C7_22 H7_22 0.9500 . ?
C12_22 C11B_22 1.527(3) . ?
C12_22 C11A_22 1.527(3) . ?
C6_22 H6_22 0.9500 . ?
C20_22 C19B_22 1.517(3) . ?
C20_22 C19A_22 1.517(3) . ?
C16_22 O6_22 1.236(3) . ?
C16_22 O5_22 1.272(3) . ?
C16_22 C15B_22 1.524(3) . ?
C16_22 C15A_22 1.524(3) . ?
C16_22 NaB_24 2.931(10) . ?
O5_22 NaB_24 2.466(9) . ?
O6_22 NaA_24 2.395(3) . ?
O6_22 NaB_24 2.724(10) . ?
N1A_22 C22A_22 1.485(3) . ?
N1A_22 C9A_22 1.492(4) . ?
N1A_22 C1A_22 1.500(3) . ?
N2A_22 C11A_22 1.481(3) . ?
N2A_22 C10A_22 1.484(4) . ?
N2A_22 C13A_22 1.491(4) . ?
N4A_22 C18A_22 1.486(3) . ?
N4A_22 C19A_22 1.489(3) . ?
N4A_22 C21A_22 1.493(4) . ?
N3A_22 C14A_22 1.486(4) . ?
N3A_22 C17A_22 1.488(5) . ?
N3A_22 C15A_22 1.489(3) . ?
C11A_22 H11A_22 0.9900 . ?
C11A_22 H11B_22 0.9900 . ?
C19A_22 H19A_22 0.9900 . ?
C19A_22 H19B_22 0.9900 . ?
C1A_22 H1A1_22 0.9900 . ?
C1A_22 H1A2_22 0.9900 . ?
C15A_22 H15A_22 0.9900 . ?
C15A_22 H15B_22 0.9900 . ?
C21A_22 C22A_22 1.507(3) . ?
C21A_22 H21A_22 0.9900 . ?
C21A_22 H21B_22 0.9900 . ?
C13A_22 C14A_22 1.514(3) . ?
C13A_22 H13A_22 0.9900 . ?
C13A_22 H13B_22 0.9900 . ?
C9A_22 C10A_22 1.513(3) . ?
C9A_22 H9A1_22 0.9900 . ?
C9A_22 H9A2_22 0.9900 . ?
C18A_22 C17A_22 1.516(4) . ?
C18A_22 H18A_22 0.9900 . ?
C18A_22 H18B_22 0.9900 . ?
C10A_22 H10A_22 0.9900 . ?
C10A_22 H10B_22 0.9900 . ?
C22A_22 H22A_22 0.9900 . ?
C22A_22 H22B_22 0.9900 . ?
C17A_22 H17A_22 0.9900 . ?
C17A_22 H17B_22 0.9900 . ?
C14A_22 H14A_22 0.9900 . ?
C14A_22 H14B_22 0.9900 . ?
N1B_22 C1B_22 1.475(7) . ?
N1B_22 C22B_22 1.479(8) . ?
N1B_22 C9B_22 1.491(9) . ?
N2B_22 C11B_22 1.469(7) . ?
N2B_22 C10B_22 1.479(8) . ?
N2B_22 C13B_22 1.486(9) . ?
N4B_22 C19B_22 1.441(7) . ?
N4B_22 C21B_22 1.479(9) . ?
N4B_22 C18B_22 1.482(8) . ?
N3B_22 C15B_22 1.438(8) . ?
N3B_22 C14B_22 1.471(9) . ?
N3B_22 C17B_22 1.474(10) . ?
C11B_22 H11C_22 0.9900 . ?
C11B_22 H11D_22 0.9900 . ?
C19B_22 H19C_22 0.9900 . ?
C19B_22 H19D_22 0.9900 . ?
C1B_22 H1B1_22 0.9900 . ?
C1B_22 H1B2_22 0.9900 . ?
C15B_22 H15C_22 0.9900 . ?
C15B_22 H15D_22 0.9900 . ?
C21B_22 C22B_22 1.504(8) . ?
C21B_22 H21C_22 0.9900 . ?
C21B_22 H21D_22 0.9900 . ?
C13B_22 C14B_22 1.499(9) . ?
C13B_22 H13C_22 0.9900 . ?
C13B_22 H13D_22 0.9900 . ?
C9B_22 C10B_22 1.498(8) . ?
C9B_22 H9B1_22 0.9900 . ?
C9B_22 H9B2_22 0.9900 . ?
C18B_22 C17B_22 1.509(9) . ?
C18B_22 H18C_22 0.9900 . ?
C18B_22 H18D_22 0.9900 . ?
C10B_22 H10C_22 0.9900 . ?
C10B_22 H10D_22 0.9900 . ?
C22B_22 H22C_22 0.9900 . ?
C22B_22 H22D_22 0.9900 . ?
C17B_22 H17C_22 0.9900 . ?
C17B_22 H17D_22 0.9900 . ?
C14B_22 H14C_22 0.9900 . ?
C14B_22 H14D_22 0.9900 . ?
O_23 H1_23 0.870(5) . ?
O_23 H2_23 0.870(5) . ?
NaA_24 O_48 2.306(2) . ?
NaA_24 OA_47 2.419(2) . ?
NaA_24 O_43 2.432(2) . ?
NaA_24 O_41 2.437(2) . ?
NaA_24 O_42 2.548(3) . ?
NaB_24 O_43 2.331(10) . ?
NaB_24 O_41 2.671(10) . ?
NaB_24 H1_41 1.99(2) . ?
NaB_24 H1_43 1.54(2) . ?
O_41 H1_41 0.870(5) . ?
O_41 H2_41 0.870(5) . ?
O_42 H1_42 0.872(5) . ?
O_42 H2_42 0.870(5) . ?
O_43 H1_43 0.867(5) . ?
O_43 H2_43 0.868(5) . ?
O_44 H1_44 0.874(5) . ?
O_44 H2_44 0.874(5) . ?
O_45 H1_45 0.876(5) . ?
O_45 H2_45 0.876(5) . ?
O_46 H1_46 0.871(5) . ?
O_46 H2_46 0.870(5) . ?
O_48 H1_48 0.872(5) . ?
O_48 H2_48 0.873(5) . ?
O_53 H1_53 0.873(5) . ?
O_53 H2_53 0.872(5) . ?
O_54 H1_54 0.871(5) . ?
O_54 H2_54 0.870(5) . ?
O_55 H1_55 0.876(5) . ?
O_55 H2_55 0.878(5) . ?
O_58 H1_58 0.870(5) . ?
O_58 H2_58 0.870(5) . ?
O_61 H1_61 0.869(5) . ?
O_61 H2_61 0.868(5) . ?

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
O7B_12 Gd_11 O5_12 83.04(6) . . ?
O7A_12 Gd_11 O5_12 83.04(6) . . ?
O7B_12 Gd_11 O3_12 142.39(5) . . ?
O7A_12 Gd_11 O3_12 142.39(5) . . ?
O5_12 Gd_11 O3_12 85.24(5) . . ?
O7B_12 Gd_11 O_13 72.44(6) . . ?
O7A_12 Gd_11 O_13 72.44(6) . . ?
O5_12 Gd_11 O_13 72.90(5) . . ?
O3_12 Gd_11 O_13 69.96(5) . . ?
O7A_12 Gd_11 N4A_12 68.56(9) . . ?
O5_12 Gd_11 N4A_12 72.95(10) . . ?
O3_12 Gd_11 N4A_12 140.09(10) . . ?
O_13 Gd_11 N4A_12 130.32(8) . . ?
O7A_12 Gd_11 N3A_12 132.91(10) . . ?
O5_12 Gd_11 N3A_12 67.51(8) . . ?
O3_12 Gd_11 N3A_12 72.80(10) . . ?
O_13 Gd_11 N3A_12 126.90(8) . . ?
N4A_12 Gd_11 N3A_12 68.09(12) . . ?
O7A_12 Gd_11 N1A_12 76.09(11) . . ?
O5_12 Gd_11 N1A_12 141.52(10) . . ?
O3_12 Gd_11 N1A_12 129.99(10) . . ?
O_13 Gd_11 N1A_12 128.24(9) . . ?
N4A_12 Gd_11 N1A_12 69.44(12) . . ?
N3A_12 Gd_11 N1A_12 104.64(11) . . ?
O7B_12 Gd_11 N2B_12 150.20(12) . . ?
O5_12 Gd_11 N2B_12 121.38(13) . . ?
O3_12 Gd_11 N2B_12 62.88(11) . . ?
O_13 Gd_11 N2B_12 128.03(11) . . ?
O7A_12 Gd_11 N2A_12 141.73(9) . . ?
O5_12 Gd_11 N2A_12 132.31(10) . . ?
O3_12 Gd_11 N2A_12 66.81(8) . . ?
O_13 Gd_11 N2A_12 125.57(9) . . ?
N4A_12 Gd_11 N2A_12 104.10(11) . . ?
N3A_12 Gd_11 N2A_12 67.63(12) . . ?
N1A_12 Gd_11 N2A_12 66.55(12) . . ?
O7B_12 Gd_11 N1B_12 84.22(14) . . ?
O5_12 Gd_11 N1B_12 150.61(14) . . ?
O3_12 Gd_11 N1B_12 119.97(15) . . ?
O_13 Gd_11 N1B_12 127.47(12) . . ?
N2B_12 Gd_11 N1B_12 66.16(17) . . ?
O7B_12 Gd_11 N3B_12 118.85(13) . . ?
O5_12 Gd_11 N3B_12 62.03(10) . . ?
O3_12 Gd_11 N3B_12 85.87(12) . . ?
O_13 Gd_11 N3B_12 130.28(10) . . ?
N2B_12 Gd_11 N3B_12 67.50(16) . . ?
N1B_12 Gd_11 N3B_12 102.24(14) . . ?
OA2_12 CA_12 OA_12 123.4(3) . . ?
OA2_12 CA_12 C4_12 117.5(3) . . ?
OA_12 CA_12 C4_12 119.0(2) . . ?
CA_12 OA2_12 NaB_14 124.9(4) . 3_776 ?
C12_12 O3_12 Gd_11 123.02(12) . . ?
C2_12 O1_12 H1_12 109.5 . . ?
C16_12 O5_12 Gd_11 124.87(14) . . ?
O4_12 C12_12 O3_12 124.95(18) . . ?
O4_12 C12_12 C11B_12 116.58(17) . . ?
O3_12 C12_12 C11B_12 118.42(17) . . ?
O4_12 C12_12 C11A_12 116.58(17) . . ?
O3_12 C12_12 C11A_12 118.42(17) . . ?
C6_12 C5_12 C4_12 121.3(3) . . ?
C6_12 C5_12 H5_12 119.4 . . ?
C4_12 C5_12 H5_12 119.4 . . ?
O1_12 C2_12 C3_12 113.40(19) . . ?
O1_12 C2_12 C1B_12 105.56(17) . . ?
C3_12 C2_12 C1B_12 107.45(19) . . ?
O1_12 C2_12 C1A_12 105.56(17) . . ?
C3_12 C2_12 C1A_12 107.45(19) . . ?
O1_12 C2_12 H2_12 110.1 . . ?
C3_12 C2_12 H2_12 110.1 . . ?
C1A_12 C2_12 H2_12 110.1 . . ?
C8_12 C3_12 C4_12 120.3(2) . . ?
C8_12 C3_12 C2_12 118.5(2) . . ?
C4_12 C3_12 C2_12 120.7(2) . . ?
C5_12 C4_12 C3_12 118.1(3) . . ?
C5_12 C4_12 CA_12 117.8(2) . . ?
C3_12 C4_12 CA_12 124.0(2) . . ?
C3_12 C8_12 C7_12 120.6(3) . . ?
C3_12 C8_12 H8_12 119.7 . . ?
C7_12 C8_12 H8_12 119.7 . . ?
C5_12 C6_12 C7_12 120.4(3) . . ?
C5_12 C6_12 H6_12 119.8 . . ?
C7_12 C6_12 H6_12 119.8 . . ?
O6_12 C16_12 O5_12 125.6(2) . . ?
O6_12 C16_12 C15B_12 117.6(2) . . ?
O5_12 C16_12 C15B_12 116.74(19) . . ?
O6_12 C16_12 C15A_12 117.6(2) . . ?
O5_12 C16_12 C15A_12 116.74(19) . . ?
C8_12 C7_12 C6_12 119.1(3) . . ?
C8_12 C7_12 H7_12 120.4 . . ?
C6_12 C7_12 H7_12 120.4 . . ?
O8A_12 C20A_12 O7A_12 124.8(4) . . ?
O8A_12 C20A_12 C19A_12 116.4(4) . . ?
O7A_12 C20A_12 C19A_12 118.1(4) . . ?
C20A_12 O7A_12 Gd_11 124.3(2) . . ?
C21A_12 N4A_12 C18A_12 107.8(3) . . ?
C21A_12 N4A_12 C19A_12 108.2(3) . . ?
C18A_12 N4A_12 C19A_12 112.4(3) . . ?
C21A_12 N4A_12 Gd_11 109.6(2) . . ?
C18A_12 N4A_12 Gd_11 112.4(3) . . ?
C19A_12 N4A_12 Gd_11 106.30(18) . . ?
C11A_12 N2A_12 C10A_12 110.9(3) . . ?
C11A_12 N2A_12 C13A_12 106.2(3) . . ?
C10A_12 N2A_12 C13A_12 109.2(3) . . ?
C11A_12 N2A_12 Gd_11 107.0(2) . . ?
C10A_12 N2A_12 Gd_11 113.4(3) . . ?
C13A_12 N2A_12 Gd_11 109.9(2) . . ?
C22A_12 N1A_12 C9A_12 110.0(4) . . ?
C22A_12 N1A_12 C1A_12 110.9(3) . . ?
C9A_12 N1A_12 C1A_12 108.6(4) . . ?
C22A_12 N1A_12 Gd_11 108.5(3) . . ?
C9A_12 N1A_12 Gd_11 113.2(3) . . ?
C1A_12 N1A_12 Gd_11 105.5(2) . . ?
C15A_12 N3A_12 C14A_12 114.2(3) . . ?
C15A_12 N3A_12 C17A_12 104.0(3) . . ?
C14A_12 N3A_12 C17A_12 108.3(3) . . ?
C15A_12 N3A_12 Gd_11 105.86(18) . . ?
C14A_12 N3A_12 Gd_11 112.2(2) . . ?
C17A_12 N3A_12 Gd_11 111.9(2) . . ?
N1A_12 C22A_12 C21A_12 112.2(3) . . ?
N1A_12 C22A_12 H22A_12 109.2 . . ?
C21A_12 C22A_12 H22A_12 109.2 . . ?
N1A_12 C22A_12 H22B_12 109.2 . . ?
C21A_12 C22A_12 H22B_12 109.2 . . ?
H22A_12 C22A_12 H22B_12 107.9 . . ?
N4A_12 C21A_12 C22A_12 113.2(3) . . ?
N4A_12 C21A_12 H21A_12 108.9 . . ?
C22A_12 C21A_12 H21A_12 108.9 . . ?
N4A_12 C21A_12 H21B_12 108.9 . . ?
C22A_12 C21A_12 H21B_12 108.9 . . ?
H21A_12 C21A_12 H21B_12 107.7 . . ?
N2A_12 C11A_12 C12_12 117.5(2) . . ?
N2A_12 C11A_12 H11A_12 107.9 . . ?
C12_12 C11A_12 H11A_12 107.9 . . ?
N2A_12 C11A_12 H11B_12 107.9 . . ?
C12_12 C11A_12 H11B_12 107.9 . . ?
H11A_12 C11A_12 H11B_12 107.2 . . ?
N2A_12 C10A_12 C9A_12 111.2(3) . . ?
N2A_12 C10A_12 H10A_12 109.4 . . ?
C9A_12 C10A_12 H10A_12 109.4 . . ?
N2A_12 C10A_12 H10B_12 109.4 . . ?
C9A_12 C10A_12 H10B_12 109.4 . . ?
H10A_12 C10A_12 H10B_12 108.0 . . ?
N3A_12 C17A_12 C18A_12 112.7(3) . . ?
N3A_12 C17A_12 H17A_12 109.1 . . ?
C18A_12 C17A_12 H17A_12 109.1 . . ?
N3A_12 C17A_12 H17B_12 109.1 . . ?
C18A_12 C17A_12 H17B_12 109.1 . . ?
H17A_12 C17A_12 H17B_12 107.8 . . ?
N1A_12 C9A_12 C10A_12 114.5(3) . . ?
N1A_12 C9A_12 H9A1_12 108.6 . . ?
C10A_12 C9A_12 H9A1_12 108.6 . . ?
N1A_12 C9A_12 H9A2_12 108.6 . . ?
C10A_12 C9A_12 H9A2_12 108.6 . . ?
H9A1_12 C9A_12 H9A2_12 107.6 . . ?
N4A_12 C18A_12 C17A_12 111.6(4) . . ?
N4A_12 C18A_12 H18A_12 109.3 . . ?
C17A_12 C18A_12 H18A_12 109.3 . . ?
N4A_12 C18A_12 H18B_12 109.3 . . ?
C17A_12 C18A_12 H18B_12 109.3 . . ?
H18A_12 C18A_12 H18B_12 108.0 . . ?
N1A_12 C1A_12 C2_12 118.5(2) . . ?
N1A_12 C1A_12 H1A1_12 107.7 . . ?
C2_12 C1A_12 H1A1_12 107.7 . . ?
N1A_12 C1A_12 H1A2_12 107.7 . . ?
C2_12 C1A_12 H1A2_12 107.7 . . ?
H1A1_12 C1A_12 H1A2_12 107.1 . . ?
C20A_12 C19A_12 N4A_12 113.9(3) . . ?
C20A_12 C19A_12 H19A_12 108.8 . . ?
N4A_12 C19A_12 H19A_12 108.8 . . ?
C20A_12 C19A_12 H19B_12 108.8 . . ?
N4A_12 C19A_12 H19B_12 108.8 . . ?
H19A_12 C19A_12 H19B_12 107.7 . . ?
N3A_12 C14A_12 C13A_12 110.2(3) . . ?
N3A_12 C14A_12 H14A_12 109.6 . . ?
C13A_12 C14A_12 H14A_12 109.6 . . ?
N3A_12 C14A_12 H14B_12 109.6 . . ?
C13A_12 C14A_12 H14B_12 109.6 . . ?
H14A_12 C14A_12 H14B_12 108.1 . . ?
N2A_12 C13A_12 C14A_12 113.9(3) . . ?
N2A_12 C13A_12 H13A_12 108.8 . . ?
C14A_12 C13A_12 H13A_12 108.8 . . ?
N2A_12 C13A_12 H13B_12 108.8 . . ?
C14A_12 C13A_12 H13B_12 108.8 . . ?
H13A_12 C13A_12 H13B_12 107.7 . . ?
N3A_12 C15A_12 C16_12 117.7(2) . . ?
N3A_12 C15A_12 H15A_12 107.9 . . ?
C16_12 C15A_12 H15A_12 107.9 . . ?
N3A_12 C15A_12 H15B_12 107.9 . . ?
C16_12 C15A_12 H15B_12 107.9 . . ?
H15A_12 C15A_12 H15B_12 107.2 . . ?
O8B_12 C20B_12 O7B_12 124.7(8) . . ?
O8B_12 C20B_12 C19B_12 120.1(7) . . ?
O7B_12 C20B_12 C19B_12 114.8(5) . . ?
C20B_12 O7B_12 Gd_11 124.0(4) . . ?
C20B_12 O8B_12 NaB_14 110.1(9) . . ?
C21B_12 N4B_12 C18B_12 111.5(5) . . ?
C21B_12 N4B_12 C19B_12 113.6(5) . . ?
C18B_12 N4B_12 C19B_12 106.0(4) . . ?
C21B_12 N4B_12 Gd_11 109.5(4) . . ?
C18B_12 N4B_12 Gd_11 113.7(4) . . ?
C19B_12 N4B_12 Gd_11 102.3(3) . . ?
C10B_12 N2B_12 C13B_12 106.2(4) . . ?
C10B_12 N2B_12 C11B_12 110.8(4) . . ?
C13B_12 N2B_12 C11B_12 111.4(4) . . ?
C10B_12 N2B_12 Gd_11 114.9(4) . . ?
C13B_12 N2B_12 Gd_11 109.5(4) . . ?
C11B_12 N2B_12 Gd_11 104.2(3) . . ?
C22B_12 N1B_12 C1B_12 105.0(5) . . ?
C22B_12 N1B_12 C9B_12 105.3(6) . . ?
C1B_12 N1B_12 C9B_12 116.4(5) . . ?
C22B_12 N1B_12 Gd_11 113.6(4) . . ?
C1B_12 N1B_12 Gd_11 104.0(3) . . ?
C9B_12 N1B_12 Gd_11 112.6(4) . . ?
C14B_12 N3B_12 C17B_12 109.3(5) . . ?
C14B_12 N3B_12 C15B_12 108.0(4) . . ?
C17B_12 N3B_12 C15B_12 115.3(4) . . ?
C14B_12 N3B_12 Gd_11 113.1(3) . . ?
C17B_12 N3B_12 Gd_11 110.6(4) . . ?
C15B_12 N3B_12 Gd_11 100.4(2) . . ?
N1B_12 C22B_12 C21B_12 110.4(5) . . ?
N1B_12 C22B_12 H22C_12 109.6 . . ?
C21B_12 C22B_12 H22C_12 109.6 . . ?
N1B_12 C22B_12 H22D_12 109.6 . . ?
C21B_12 C22B_12 H22D_12 109.6 . . ?
H22C_12 C22B_12 H22D_12 108.1 . . ?
N4B_12 C21B_12 C22B_12 113.2(5) . . ?
N4B_12 C21B_12 H21C_12 108.9 . . ?
C22B_12 C21B_12 H21C_12 108.9 . . ?
N4B_12 C21B_12 H21D_12 108.9 . . ?
C22B_12 C21B_12 H21D_12 108.9 . . ?
H21C_12 C21B_12 H21D_12 107.7 . . ?
C12_12 C11B_12 N2B_12 106.2(3) . . ?
C12_12 C11B_12 H11C_12 110.5 . . ?
N2B_12 C11B_12 H11C_12 110.5 . . ?
C12_12 C11B_12 H11D_12 110.5 . . ?
N2B_12 C11B_12 H11D_12 110.5 . . ?
H11C_12 C11B_12 H11D_12 108.7 . . ?
N2B_12 C10B_12 C9B_12 110.7(4) . . ?
N2B_12 C10B_12 H10C_12 109.5 . . ?
C9B_12 C10B_12 H10C_12 109.5 . . ?
N2B_12 C10B_12 H10D_12 109.5 . . ?
C9B_12 C10B_12 H10D_12 109.5 . . ?
H10C_12 C10B_12 H10D_12 108.1 . . ?
N3B_12 C17B_12 C18B_12 112.9(5) . . ?
N3B_12 C17B_12 H17C_12 109.0 . . ?
C18B_12 C17B_12 H17C_12 109.0 . . ?
N3B_12 C17B_12 H17D_12 109.0 . . ?
C18B_12 C17B_12 H17D_12 109.0 . . ?
H17C_12 C17B_12 H17D_12 107.8 . . ?
N1B_12 C9B_12 C10B_12 112.9(5) . . ?
N1B_12 C9B_12 H9B1_12 109.0 . . ?
C10B_12 C9B_12 H9B1_12 109.0 . . ?
N1B_12 C9B_12 H9B2_12 109.0 . . ?
C10B_12 C9B_12 H9B2_12 109.0 . . ?
H9B1_12 C9B_12 H9B2_12 107.8 . . ?
N4B_12 C18B_12 C17B_12 110.7(5) . . ?
N4B_12 C18B_12 H18C_12 109.5 . . ?
C17B_12 C18B_12 H18C_12 109.5 . . ?
N4B_12 C18B_12 H18D_12 109.5 . . ?
C17B_12 C18B_12 H18D_12 109.5 . . ?
H18C_12 C18B_12 H18D_12 108.1 . . ?
N1B_12 C1B_12 C2_12 104.4(3) . . ?
N1B_12 C1B_12 H1B1_12 110.9 . . ?
C2_12 C1B_12 H1B1_12 110.9 . . ?
N1B_12 C1B_12 H1B2_12 110.9 . . ?
C2_12 C1B_12 H1B2_12 110.9 . . ?
H1B1_12 C1B_12 H1B2_12 108.9 . . ?
N4B_12 C19B_12 C20B_12 107.4(6) . . ?
N4B_12 C19B_12 H19C_12 110.2 . . ?
C20B_12 C19B_12 H19C_12 110.2 . . ?
N4B_12 C19B_12 H19D_12 110.2 . . ?
C20B_12 C19B_12 H19D_12 110.2 . . ?
H19C_12 C19B_12 H19D_12 108.5 . . ?
N3B_12 C14B_12 C13B_12 111.4(4) . . ?
N3B_12 C14B_12 H14C_12 109.4 . . ?
C13B_12 C14B_12 H14C_12 109.4 . . ?
N3B_12 C14B_12 H14D_12 109.4 . . ?
C13B_12 C14B_12 H14D_12 109.4 . . ?
H14C_12 C14B_12 H14D_12 108.0 . . ?
N2B_12 C13B_12 C14B_12 113.7(4) . . ?
N2B_12 C13B_12 H13C_12 108.8 . . ?
C14B_12 C13B_12 H13C_12 108.8 . . ?
N2B_12 C13B_12 H13D_12 108.8 . . ?
C14B_12 C13B_12 H13D_12 108.8 . . ?
H13C_12 C13B_12 H13D_12 107.7 . . ?
C16_12 C15B_12 N3B_12 102.9(3) . . ?
C16_12 C15B_12 H15C_12 111.2 . . ?
N3B_12 C15B_12 H15C_12 111.2 . . ?
C16_12 C15B_12 H15D_12 111.2 . . ?
N3B_12 C15B_12 H15D_12 111.2 . . ?
H15C_12 C15B_12 H15D_12 109.1 . . ?
Gd_11 O_13 H1_13 123(2) . . ?
Gd_11 O_13 H2_13 120(2) . . ?
H1_13 O_13 H2_13 109.6(9) . . ?
O_46 NaA_14 O_45 98.33(11) . . ?
O_46 NaA_14 O_41 156.97(11) . . ?
O_45 NaA_14 O_41 101.69(11) . . ?
O_46 NaA_14 O_42 103.81(9) . . ?
O_45 NaA_14 O_42 90.24(11) . . ?
O_41 NaA_14 O_42 87.46(8) . . ?
O_46 NaA_14 O_44 88.46(9) . . ?
O_45 NaA_14 O_44 78.52(11) . . ?
O_41 NaA_14 O_44 84.50(9) . . ?
O_42 NaA_14 O_44 164.53(11) . . ?
O_46 NaA_14 O_43 88.43(9) . . ?
O_45 NaA_14 O_43 171.66(11) . . ?
O_41 NaA_14 O_43 72.76(8) . . ?
O_42 NaA_14 O_43 83.37(8) . . ?
O_44 NaA_14 O_43 106.68(10) . . ?
O_46 NaA_14 NaA_24 125.82(8) . . ?
O_45 NaA_14 NaA_24 124.05(10) . . ?
O_41 NaA_14 NaA_24 48.24(6) . . ?
O_42 NaA_14 NaA_24 50.69(6) . . ?
O_44 NaA_14 NaA_24 128.43(8) . . ?
O_43 NaA_14 NaA_24 47.61(5) . . ?
O_46 NaA_14 H2_44 106.6(5) . . ?
O_45 NaA_14 H2_44 71.0(8) . . ?
O_41 NaA_14 H2_44 69.9(7) . . ?
O_42 NaA_14 H2_44 146.1(5) . . ?
O_44 NaA_14 H2_44 19.0(5) . . ?
O_43 NaA_14 H2_44 111.8(8) . . ?
NaA_24 NaA_14 H2_44 117.5(7) . . ?
O_45 NaB_14 OA2_12 148.8(7) . 3_776 ?
O_45 NaB_14 O8B_12 83.0(9) . . ?
OA2_12 NaB_14 O8B_12 113.5(10) 3_776 . ?
O_45 NaB_14 H2_45 11.3(17) . . ?
OA2_12 NaB_14 H2_45 152.3(18) 3_776 . ?
O8B_12 NaB_14 H2_45 88(2) . . ?
O5_22 Gd_21 O7_22 82.49(5) . . ?
O5_22 Gd_21 O3_22 84.39(5) . . ?
O7_22 Gd_21 O3_22 140.23(5) . . ?
O5_22 Gd_21 O_23 72.20(6) . . ?
O7_22 Gd_21 O_23 71.29(5) . . ?
O3_22 Gd_21 O_23 68.96(5) . . ?
O5_22 Gd_21 N1B_22 142.84(18) . . ?
O7_22 Gd_21 N1B_22 77.01(19) . . ?
O3_22 Gd_21 N1B_22 130.25(19) . . ?
O_23 Gd_21 N1B_22 127.47(17) . . ?
O5_22 Gd_21 N4B_22 74.0(2) . . ?
O7_22 Gd_21 N4B_22 67.87(16) . . ?
O3_22 Gd_21 N4B_22 142.15(17) . . ?
O_23 Gd_21 N4B_22 129.40(18) . . ?
N1B_22 Gd_21 N4B_22 69.6(2) . . ?
O5_22 Gd_21 N2B_22 130.15(19) . . ?
O7_22 Gd_21 N2B_22 144.80(18) . . ?
O3_22 Gd_21 N2B_22 66.33(17) . . ?
O_23 Gd_21 N2B_22 125.67(18) . . ?
N1B_22 Gd_21 N2B_22 68.5(2) . . ?
N4B_22 Gd_21 N2B_22 104.9(3) . . ?
O5_22 Gd_21 N3B_22 66.30(18) . . ?
O7_22 Gd_21 N3B_22 130.4(2) . . ?
O3_22 Gd_21 N3B_22 75.9(2) . . ?
O_23 Gd_21 N3B_22 127.3(2) . . ?
N1B_22 Gd_21 N3B_22 105.2(3) . . ?
N4B_22 Gd_21 N3B_22 67.1(2) . . ?
N2B_22 Gd_21 N3B_22 67.9(2) . . ?
O5_22 Gd_21 N4A_22 84.12(7) . . ?
O7_22 Gd_21 N4A_22 63.92(6) . . ?
O3_22 Gd_21 N4A_22 150.92(7) . . ?
O_23 Gd_21 N4A_22 131.48(6) . . ?
O5_22 Gd_21 N3A_22 63.02(7) . . ?
O7_22 Gd_21 N3A_22 121.90(9) . . ?
O3_22 Gd_21 N3A_22 83.84(8) . . ?
O_23 Gd_21 N3A_22 129.35(7) . . ?
N4A_22 Gd_21 N3A_22 67.14(9) . . ?
O5_22 Gd_21 N1A_22 151.52(7) . . ?
O7_22 Gd_21 N1A_22 86.27(7) . . ?
O3_22 Gd_21 N1A_22 119.80(7) . . ?
O_23 Gd_21 N1A_22 128.17(7) . . ?
N4A_22 Gd_21 N1A_22 67.45(8) . . ?
N3A_22 Gd_21 N1A_22 102.30(8) . . ?
O5_22 Gd_21 N2A_22 121.44(8) . . ?
O7_22 Gd_21 N2A_22 151.93(7) . . ?
O3_22 Gd_21 N2A_22 62.89(7) . . ?
O_23 Gd_21 N2A_22 127.03(6) . . ?
N4A_22 Gd_21 N2A_22 101.48(7) . . ?
N3A_22 Gd_21 N2A_22 66.16(9) . . ?
N1A_22 Gd_21 N2A_22 65.71(8) . . ?
OA2_22 CA_22 OA_22 123.7(4) . . ?
OA2_22 CA_22 C4_22 116.6(4) . . ?
OA_22 CA_22 C4_22 119.6(2) . . ?
C20_22 O7_22 Gd_21 124.06(13) . . ?
C2_22 O1_22 H1_22 109.5 . . ?
C12_22 O3_22 Gd_21 124.76(12) . . ?
O1_22 C2_22 C1B_22 105.74(15) . . ?
O1_22 C2_22 C1A_22 105.74(15) . . ?
O1_22 C2_22 C3_22 111.07(17) . . ?
C1B_22 C2_22 C3_22 111.23(16) . . ?
C1A_22 C2_22 C3_22 111.23(16) . . ?
O1_22 C2_22 H2_22 109.6 . . ?
C1A_22 C2_22 H2_22 109.6 . . ?
C3_22 C2_22 H2_22 109.6 . . ?
C3_22 C8_22 C7_22 121.8(3) . . ?
C3_22 C8_22 H8_22 119.1 . . ?
C7_22 C8_22 H8_22 119.1 . . ?
C3_22 C4_22 C5_22 118.0(3) . . ?
C3_22 C4_22 CA_22 124.1(2) . . ?
C5_22 C4_22 CA_22 117.9(3) . . ?
C6_22 C5_22 C4_22 121.9(3) . . ?
C6_22 C5_22 H5_22 119.0 . . ?
C4_22 C5_22 H5_22 119.0 . . ?
C6_22 C7_22 C8_22 119.9(3) . . ?
C6_22 C7_22 H7_22 120.1 . . ?
C8_22 C7_22 H7_22 120.1 . . ?
O4_22 C12_22 O3_22 124.97(18) . . ?
O4_22 C12_22 C11B_22 118.14(17) . . ?
O3_22 C12_22 C11B_22 116.88(16) . . ?
O4_22 C12_22 C11A_22 118.14(17) . . ?
O3_22 C12_22 C11A_22 116.88(16) . . ?
C7_22 C6_22 C5_22 119.3(3) . . ?
C7_22 C6_22 H6_22 120.3 . . ?
C5_22 C6_22 H6_22 120.3 . . ?
C8_22 C3_22 C4_22 119.1(2) . . ?
C8_22 C3_22 C2_22 118.0(2) . . ?
C4_22 C3_22 C2_22 122.9(2) . . ?
O8_22 C20_22 O7_22 124.58(19) . . ?
O8_22 C20_22 C19B_22 118.56(18) . . ?
O7_22 C20_22 C19B_22 116.85(17) . . ?
O8_22 C20_22 C19A_22 118.56(18) . . ?
O7_22 C20_22 C19A_22 116.85(17) . . ?
O6_22 C16_22 O5_22 124.5(2) . . ?
O6_22 C16_22 C15B_22 119.3(2) . . ?
O5_22 C16_22 C15B_22 116.2(2) . . ?
O6_22 C16_22 C15A_22 119.3(2) . . ?
O5_22 C16_22 C15A_22 116.2(2) . . ?
O6_22 C16_22 NaB_24 68.1(2) . . ?
O5_22 C16_22 NaB_24 56.4(2) . . ?
C15B_22 C16_22 NaB_24 172.3(2) . . ?
C16_22 O5_22 Gd_21 124.45(15) . . ?
C16_22 O5_22 NaB_24 98.2(3) . . ?
Gd_21 O5_22 NaB_24 135.8(2) . . ?
C16_22 O6_22 NaA_24 136.6(2) . . ?
C16_22 O6_22 NaB_24 87.0(3) . . ?
C22A_22 N1A_22 C9A_22 108.2(2) . . ?
C22A_22 N1A_22 C1A_22 109.0(2) . . ?
C9A_22 N1A_22 C1A_22 111.3(2) . . ?
C22A_22 N1A_22 Gd_21 112.57(16) . . ?
C9A_22 N1A_22 Gd_21 113.21(16) . . ?
C1A_22 N1A_22 Gd_21 102.43(14) . . ?
C11A_22 N2A_22 C10A_22 111.6(2) . . ?
C11A_22 N2A_22 C13A_22 106.5(2) . . ?
C10A_22 N2A_22 C13A_22 108.9(2) . . ?
C11A_22 N2A_22 Gd_21 104.72(15) . . ?
C10A_22 N2A_22 Gd_21 113.90(16) . . ?
C13A_22 N2A_22 Gd_21 110.99(18) . . ?
C18A_22 N4A_22 C19A_22 110.6(2) . . ?
C18A_22 N4A_22 C21A_22 109.1(2) . . ?
C19A_22 N4A_22 C21A_22 107.5(2) . . ?
C18A_22 N4A_22 Gd_21 113.96(16) . . ?
C19A_22 N4A_22 Gd_21 104.52(14) . . ?
C21A_22 N4A_22 Gd_21 110.92(17) . . ?
C14A_22 N3A_22 C17A_22 108.1(2) . . ?
C14A_22 N3A_22 C15A_22 111.6(2) . . ?
C17A_22 N3A_22 C15A_22 108.9(2) . . ?
C14A_22 N3A_22 Gd_21 114.28(18) . . ?
C17A_22 N3A_22 Gd_21 110.37(19) . . ?
C15A_22 N3A_22 Gd_21 103.49(17) . . ?
N2A_22 C11A_22 C12_22 109.44(18) . . ?
N2A_22 C11A_22 H11A_22 109.8 . . ?
C12_22 C11A_22 H11A_22 109.8 . . ?
N2A_22 C11A_22 H11B_22 109.8 . . ?
C12_22 C11A_22 H11B_22 109.8 . . ?
H11A_22 C11A_22 H11B_22 108.2 . . ?
N4A_22 C19A_22 C20_22 108.14(18) . . ?
N4A_22 C19A_22 H19A_22 110.1 . . ?
C20_22 C19A_22 H19A_22 110.1 . . ?
N4A_22 C19A_22 H19B_22 110.1 . . ?
C20_22 C19A_22 H19B_22 110.1 . . ?
H19A_22 C19A_22 H19B_22 108.4 . . ?
N1A_22 C1A_22 C2_22 109.86(17) . . ?
N1A_22 C1A_22 H1A1_22 109.7 . . ?
C2_22 C1A_22 H1A1_22 109.7 . . ?
N1A_22 C1A_22 H1A2_22 109.7 . . ?
C2_22 C1A_22 H1A2_22 109.7 . . ?
H1A1_22 C1A_22 H1A2_22 108.2 . . ?
N3A_22 C15A_22 C16_22 108.9(2) . . ?
N3A_22 C15A_22 H15A_22 109.9 . . ?
C16_22 C15A_22 H15A_22 109.9 . . ?
N3A_22 C15A_22 H15B_22 109.9 . . ?
C16_22 C15A_22 H15B_22 109.9 . . ?
H15A_22 C15A_22 H15B_22 108.3 . . ?
N4A_22 C21A_22 C22A_22 112.87(19) . . ?
N4A_22 C21A_22 H21A_22 109.0 . . ?
C22A_22 C21A_22 H21A_22 109.0 . . ?
N4A_22 C21A_22 H21B_22 109.0 . . ?
C22A_22 C21A_22 H21B_22 109.0 . . ?
H21A_22 C21A_22 H21B_22 107.8 . . ?
N2A_22 C13A_22 C14A_22 112.3(2) . . ?
N2A_22 C13A_22 H13A_22 109.1 . . ?
C14A_22 C13A_22 H13A_22 109.1 . . ?
N2A_22 C13A_22 H13B_22 109.1 . . ?
C14A_22 C13A_22 H13B_22 109.1 . . ?
H13A_22 C13A_22 H13B_22 107.9 . . ?
N1A_22 C9A_22 C10A_22 112.1(2) . . ?
N1A_22 C9A_22 H9A1_22 109.2 . . ?
C10A_22 C9A_22 H9A1_22 109.2 . . ?
N1A_22 C9A_22 H9A2_22 109.2 . . ?
C10A_22 C9A_22 H9A2_22 109.2 . . ?
H9A1_22 C9A_22 H9A2_22 107.9 . . ?
N4A_22 C18A_22 C17A_22 111.4(2) . . ?
N4A_22 C18A_22 H18A_22 109.3 . . ?
C17A_22 C18A_22 H18A_22 109.3 . . ?
N4A_22 C18A_22 H18B_22 109.3 . . ?
C17A_22 C18A_22 H18B_22 109.3 . . ?
H18A_22 C18A_22 H18B_22 108.0 . . ?
N2A_22 C10A_22 C9A_22 111.8(2) . . ?
N2A_22 C10A_22 H10A_22 109.3 . . ?
C9A_22 C10A_22 H10A_22 109.3 . . ?
N2A_22 C10A_22 H10B_22 109.3 . . ?
C9A_22 C10A_22 H10B_22 109.3 . . ?
H10A_22 C10A_22 H10B_22 107.9 . . ?
N1A_22 C22A_22 C21A_22 112.50(19) . . ?
N1A_22 C22A_22 H22A_22 109.1 . . ?
C21A_22 C22A_22 H22A_22 109.1 . . ?
N1A_22 C22A_22 H22B_22 109.1 . . ?
C21A_22 C22A_22 H22B_22 109.1 . . ?
H22A_22 C22A_22 H22B_22 107.8 . . ?
N3A_22 C17A_22 C18A_22 112.5(2) . . ?
N3A_22 C17A_22 H17A_22 109.1 . . ?
C18A_22 C17A_22 H17A_22 109.1 . . ?
N3A_22 C17A_22 H17B_22 109.1 . . ?
C18A_22 C17A_22 H17B_22 109.1 . . ?
H17A_22 C17A_22 H17B_22 107.8 . . ?
N3A_22 C14A_22 C13A_22 111.4(2) . . ?
N3A_22 C14A_22 H14A_22 109.4 . . ?
C13A_22 C14A_22 H14A_22 109.4 . . ?
N3A_22 C14A_22 H14B_22 109.4 . . ?
C13A_22 C14A_22 H14B_22 109.4 . . ?
H14A_22 C14A_22 H14B_22 108.0 . . ?
C1B_22 N1B_22 C22B_22 112.0(6) . . ?
C1B_22 N1B_22 C9B_22 104.7(7) . . ?
C22B_22 N1B_22 C9B_22 107.2(8) . . ?
C1B_22 N1B_22 Gd_21 108.1(5) . . ?
C22B_22 N1B_22 Gd_21 111.5(6) . . ?
C9B_22 N1B_22 Gd_21 113.2(5) . . ?
C11B_22 N2B_22 C10B_22 107.6(6) . . ?
C11B_22 N2B_22 C13B_22 108.8(7) . . ?
C10B_22 N2B_22 C13B_22 108.4(8) . . ?
C11B_22 N2B_22 Gd_21 110.0(6) . . ?
C10B_22 N2B_22 Gd_21 111.8(6) . . ?
C13B_22 N2B_22 Gd_21 110.2(6) . . ?
C19B_22 N4B_22 C21B_22 107.2(7) . . ?
C19B_22 N4B_22 C18B_22 108.9(7) . . ?
C21B_22 N4B_22 C18B_22 110.4(8) . . ?
C19B_22 N4B_22 Gd_21 108.3(5) . . ?
C21B_22 N4B_22 Gd_21 109.2(5) . . ?
C18B_22 N4B_22 Gd_21 112.6(6) . . ?
C15B_22 N3B_22 C14B_22 108.5(7) . . ?
C15B_22 N3B_22 C17B_22 104.3(8) . . ?
C14B_22 N3B_22 C17B_22 110.6(9) . . ?
C15B_22 N3B_22 Gd_21 107.7(6) . . ?
C14B_22 N3B_22 Gd_21 111.7(6) . . ?
C17B_22 N3B_22 Gd_21 113.6(6) . . ?
N2B_22 C11B_22 C12_22 115.2(5) . . ?
N2B_22 C11B_22 H11C_22 108.5 . . ?
C12_22 C11B_22 H11C_22 108.5 . . ?
N2B_22 C11B_22 H11D_22 108.5 . . ?
C12_22 C11B_22 H11D_22 108.5 . . ?
H11C_22 C11B_22 H11D_22 107.5 . . ?
N4B_22 C19B_22 C20_22 118.0(4) . . ?
N4B_22 C19B_22 H19C_22 107.8 . . ?
C20_22 C19B_22 H19C_22 107.8 . . ?
N4B_22 C19B_22 H19D_22 107.8 . . ?
C20_22 C19B_22 H19D_22 107.8 . . ?
H19C_22 C19B_22 H19D_22 107.2 . . ?
N1B_22 C1B_22 C2_22 121.1(4) . . ?
N1B_22 C1B_22 H1B1_22 107.0 . . ?
C2_22 C1B_22 H1B1_22 107.0 . . ?
N1B_22 C1B_22 H1B2_22 107.0 . . ?
C2_22 C1B_22 H1B2_22 107.0 . . ?
H1B1_22 C1B_22 H1B2_22 106.8 . . ?
N3B_22 C15B_22 C16_22 116.3(5) . . ?
N3B_22 C15B_22 H15C_22 108.2 . . ?
C16_22 C15B_22 H15C_22 108.2 . . ?
N3B_22 C15B_22 H15D_22 108.2 . . ?
C16_22 C15B_22 H15D_22 108.2 . . ?
H15C_22 C15B_22 H15D_22 107.4 . . ?
N4B_22 C21B_22 C22B_22 113.7(7) . . ?
N4B_22 C21B_22 H21C_22 108.8 . . ?
C22B_22 C21B_22 H21C_22 108.8 . . ?
N4B_22 C21B_22 H21D_22 108.8 . . ?
C22B_22 C21B_22 H21D_22 108.8 . . ?
H21C_22 C21B_22 H21D_22 107.7 . . ?
N2B_22 C13B_22 C14B_22 112.7(7) . . ?
N2B_22 C13B_22 H13C_22 109.1 . . ?
C14B_22 C13B_22 H13C_22 109.1 . . ?
N2B_22 C13B_22 H13D_22 109.1 . . ?
C14B_22 C13B_22 H13D_22 109.1 . . ?
H13C_22 C13B_22 H13D_22 107.8 . . ?
N1B_22 C9B_22 C10B_22 113.6(7) . . ?
N1B_22 C9B_22 H9B1_22 108.8 . . ?
C10B_22 C9B_22 H9B1_22 108.8 . . ?
N1B_22 C9B_22 H9B2_22 108.8 . . ?
C10B_22 C9B_22 H9B2_22 108.8 . . ?
H9B1_22 C9B_22 H9B2_22 107.7 . . ?
N4B_22 C18B_22 C17B_22 110.4(8) . . ?
N4B_22 C18B_22 H18C_22 109.6 . . ?
C17B_22 C18B_22 H18C_22 109.6 . . ?
N4B_22 C18B_22 H18D_22 109.6 . . ?
C17B_22 C18B_22 H18D_22 109.6 . . ?
H18C_22 C18B_22 H18D_22 108.1 . . ?
N2B_22 C10B_22 C9B_22 112.0(7) . . ?
N2B_22 C10B_22 H10C_22 109.2 . . ?
C9B_22 C10B_22 H10C_22 109.2 . . ?
N2B_22 C10B_22 H10D_22 109.2 . . ?
C9B_22 C10B_22 H10D_22 109.2 . . ?
H10C_22 C10B_22 H10D_22 107.9 . . ?
N1B_22 C22B_22 C21B_22 111.5(7) . . ?
N1B_22 C22B_22 H22C_22 109.3 . . ?
C21B_22 C22B_22 H22C_22 109.3 . . ?
N1B_22 C22B_22 H22D_22 109.3 . . ?
C21B_22 C22B_22 H22D_22 109.3 . . ?
H22C_22 C22B_22 H22D_22 108.0 . . ?
N3B_22 C17B_22 C18B_22 112.2(8) . . ?
N3B_22 C17B_22 H17C_22 109.2 . . ?
C18B_22 C17B_22 H17C_22 109.2 . . ?
N3B_22 C17B_22 H17D_22 109.2 . . ?
C18B_22 C17B_22 H17D_22 109.2 . . ?
H17C_22 C17B_22 H17D_22 107.9 . . ?
N3B_22 C14B_22 C13B_22 109.1(7) . . ?
N3B_22 C14B_22 H14C_22 109.9 . . ?
C13B_22 C14B_22 H14C_22 109.9 . . ?
N3B_22 C14B_22 H14D_22 109.9 . . ?
C13B_22 C14B_22 H14D_22 109.9 . . ?
H14C_22 C14B_22 H14D_22 108.3 . . ?
Gd_21 O_23 H1_23 117(3) . . ?
Gd_21 O_23 H2_23 118(2) . . ?
H1_23 O_23 H2_23 109.2(9) . . ?
O_48 NaA_24 O6_22 92.20(9) . . ?
O_48 NaA_24 OA_47 85.68(8) . . ?
O6_22 NaA_24 OA_47 86.49(10) . . ?
O_48 NaA_24 O_43 116.98(9) . . ?
O6_22 NaA_24 O_43 85.37(10) . . ?
OA_47 NaA_24 O_43 156.16(8) . . ?
O_48 NaA_24 O_41 165.74(10) . . ?
O6_22 NaA_24 O_41 97.18(9) . . ?
OA_47 NaA_24 O_41 84.22(8) . . ?
O_43 NaA_24 O_41 74.64(8) . . ?
O_48 NaA_24 O_42 88.19(9) . . ?
O6_22 NaA_24 O_42 168.83(11) . . ?
OA_47 NaA_24 O_42 104.66(9) . . ?
O_43 NaA_24 O_42 84.51(8) . . ?
O_41 NaA_24 O_42 84.67(9) . . ?
O_48 NaA_24 NaA_14 132.38(8) . . ?
O6_22 NaA_24 NaA_14 126.41(8) . . ?
OA_47 NaA_24 NaA_14 119.36(7) . . ?
O_43 NaA_24 NaA_14 51.42(6) . . ?
O_41 NaA_24 NaA_14 47.18(6) . . ?
O_42 NaA_24 NaA_14 48.37(6) . . ?
O_43 NaB_24 O5_22 130.6(4) . . ?
O_43 NaB_24 O_41 72.0(3) . . ?
O5_22 NaB_24 O_41 98.5(3) . . ?
O_43 NaB_24 O6_22 80.3(3) . . ?
O5_22 NaB_24 O6_22 50.34(19) . . ?
O_41 NaB_24 O6_22 84.4(3) . . ?
O_43 NaB_24 C16_22 105.2(4) . . ?
O5_22 NaB_24 C16_22 25.43(11) . . ?
O_41 NaB_24 C16_22 91.7(3) . . ?
O6_22 NaB_24 C16_22 24.91(11) . . ?
O_43 NaB_24 H1_41 85.3(8) . . ?
O5_22 NaB_24 H1_41 89.5(11) . . ?
O_41 NaB_24 H1_41 13.4(7) . . ?
O6_22 NaB_24 H1_41 86.1(13) . . ?
C16_22 NaB_24 H1_41 87.8(13) . . ?
O_43 NaB_24 H1_43 10.5(13) . . ?
O5_22 NaB_24 H1_43 140.5(14) . . ?
O_41 NaB_24 H1_43 76.2(13) . . ?
O6_22 NaB_24 H1_43 90.2(14) . . ?
C16_22 NaB_24 H1_43 115.1(14) . . ?
H1_41 NaB_24 H1_43 89.4(15) . . ?
NaA_14 O_41 NaA_24 84.57(7) . . ?
NaA_14 O_41 H1_41 122(3) . . ?
NaA_24 O_41 H1_41 99(2) . . ?
NaB_24 O_41 H1_41 32(2) . . ?
NaA_14 O_41 H2_41 109(2) . . ?
NaA_24 O_41 H2_41 133(3) . . ?
NaB_24 O_41 H2_41 140(2) . . ?
H1_41 O_41 H2_41 109.3(9) . . ?
NaA_14 O_42 NaA_24 80.94(7) . . ?
NaA_14 O_42 H1_42 101(3) . . ?
NaA_24 O_42 H1_42 141(3) . . ?
NaA_14 O_42 H2_42 136(3) . . ?
NaA_24 O_42 H2_42 94(3) . . ?
H1_42 O_42 H2_42 109.0(9) . . ?
NaA_24 O_43 NaA_14 80.97(7) . . ?
NaB_24 O_43 H1_43 19(3) . . ?
NaA_24 O_43 H1_43 103(3) . . ?
NaA_14 O_43 H1_43 97(2) . . ?
NaB_24 O_43 H2_43 109(2) . . ?
NaA_24 O_43 H2_43 104(3) . . ?
NaA_14 O_43 H2_43 150(2) . . ?
H1_43 O_43 H2_43 110.0(9) . . ?
NaA_14 O_44 H1_44 95(4) . . ?
NaA_14 O_44 H2_44 95(4) . . ?
H1_44 O_44 H2_44 108.9(9) . . ?
NaA_14 O_45 H1_45 120(3) . . ?
NaB_14 O_45 H1_45 103(3) . . ?
NaA_14 O_45 H2_45 123(3) . . ?
NaB_14 O_45 H2_45 22(4) . . ?
H1_45 O_45 H2_45 108.3(9) . . ?
NaA_14 O_46 H1_46 127(2) . . ?
NaA_14 O_46 H2_46 124(2) . . ?
H1_46 O_46 H2_46 109.4(9) . . ?
NaA_24 O_48 H1_48 116(2) . . ?
NaA_24 O_48 H2_48 125(3) . . ?
H1_48 O_48 H2_48 108.9(9) . . ?
H1_53 O_53 H2_53 109.0(9) . . ?
H1_54 O_54 H2_54 109.1(9) . . ?
H1_55 O_55 H2_55 107.9(9) . . ?
H1_58 O_58 H2_58 109.6(9) . . ?
H1_61 O_61 H2_61 109.6(9) . . ?

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
OA_12 CA_12 OA2_12 NaB_14 -96.3(5) . . . 3_776 ?
C4_12 CA_12 OA2_12 NaB_14 88.0(5) . . . 3_776 ?
Gd_11 O3_12 C12_12 O4_12 -164.40(15) . . . . ?
Gd_11 O3_12 C12_12 C11B_12 13.0(2) . . . . ?
Gd_11 O3_12 C12_12 C11A_12 13.0(2) . . . . ?
O1_12 C2_12 C3_12 C8_12 42.3(3) . . . . ?
C1B_12 C2_12 C3_12 C8_12 -73.9(3) . . . . ?
C1A_12 C2_12 C3_12 C8_12 -73.9(3) . . . . ?
O1_12 C2_12 C3_12 C4_12 -145.0(2) . . . . ?
C1B_12 C2_12 C3_12 C4_12 98.7(2) . . . . ?
C1A_12 C2_12 C3_12 C4_12 98.7(2) . . . . ?
C6_12 C5_12 C4_12 C3_12 -3.0(3) . . . . ?
C6_12 C5_12 C4_12 CA_12 175.3(2) . . . . ?
C8_12 C3_12 C4_12 C5_12 3.2(3) . . . . ?
C2_12 C3_12 C4_12 C5_12 -169.4(2) . . . . ?
C8_12 C3_12 C4_12 CA_12 -175.1(2) . . . . ?
C2_12 C3_12 C4_12 CA_12 12.4(3) . . . . ?
OA2_12 CA_12 C4_12 C5_12 30.4(3) . . . . ?
OA_12 CA_12 C4_12 C5_12 -145.5(2) . . . . ?
OA2_12 CA_12 C4_12 C3_12 -151.4(2) . . . . ?
OA_12 CA_12 C4_12 C3_12 32.7(3) . . . . ?
C4_12 C3_12 C8_12 C7_12 -0.8(3) . . . . ?
C2_12 C3_12 C8_12 C7_12 171.8(2) . . . . ?
C4_12 C5_12 C6_12 C7_12 0.6(4) . . . . ?
Gd_11 O5_12 C16_12 O6_12 -170.34(17) . . . . ?
Gd_11 O5_12 C16_12 C15B_12 7.4(3) . . . . ?
Gd_11 O5_12 C16_12 C15A_12 7.4(3) . . . . ?
C3_12 C8_12 C7_12 C6_12 -1.7(4) . . . . ?
C5_12 C6_12 C7_12 C8_12 1.9(4) . . . . ?
O8A_12 C20A_12 O7A_12 Gd_11 -177.3(5) . . . . ?
C19A_12 C20A_12 O7A_12 Gd_11 -7.2(8) . . . . ?
C9A_12 N1A_12 C22A_12 C21A_12 -79.5(5) . . . . ?
C1A_12 N1A_12 C22A_12 C21A_12 160.3(4) . . . . ?
Gd_11 N1A_12 C22A_12 C21A_12 44.8(4) . . . . ?
C18A_12 N4A_12 C21A_12 C22A_12 165.5(3) . . . . ?
C19A_12 N4A_12 C21A_12 C22A_12 -72.7(4) . . . . ?
Gd_11 N4A_12 C21A_12 C22A_12 42.8(4) . . . . ?
N1A_12 C22A_12 C21A_12 N4A_12 -62.4(5) . . . . ?
C10A_12 N2A_12 C11A_12 C12_12 -149.7(3) . . . . ?
C13A_12 N2A_12 C11A_12 C12_12 91.8(3) . . . . ?
Gd_11 N2A_12 C11A_12 C12_12 -25.6(3) . . . . ?
O4_12 C12_12 C11A_12 N2A_12 -170.5(3) . . . . ?
O3_12 C12_12 C11A_12 N2A_12 11.9(3) . . . . ?
C11A_12 N2A_12 C10A_12 C9A_12 162.5(3) . . . . ?
C13A_12 N2A_12 C10A_12 C9A_12 -80.9(4) . . . . ?
Gd_11 N2A_12 C10A_12 C9A_12 42.1(4) . . . . ?
C15A_12 N3A_12 C17A_12 C18A_12 -75.3(4) . . . . ?
C14A_12 N3A_12 C17A_12 C18A_12 162.9(4) . . . . ?
Gd_11 N3A_12 C17A_12 C18A_12 38.6(4) . . . . ?
C22A_12 N1A_12 C9A_12 C10A_12 158.6(4) . . . . ?
C1A_12 N1A_12 C9A_12 C10A_12 -79.8(4) . . . . ?
Gd_11 N1A_12 C9A_12 C10A_12 37.1(4) . . . . ?
N2A_12 C10A_12 C9A_12 N1A_12 -54.0(5) . . . . ?
C21A_12 N4A_12 C18A_12 C17A_12 -77.0(5) . . . . ?
C19A_12 N4A_12 C18A_12 C17A_12 163.8(3) . . . . ?
Gd_11 N4A_12 C18A_12 C17A_12 43.9(5) . . . . ?
N3A_12 C17A_12 C18A_12 N4A_12 -56.4(5) . . . . ?
C22A_12 N1A_12 C1A_12 C2_12 -162.7(3) . . . . ?
C9A_12 N1A_12 C1A_12 C2_12 76.3(4) . . . . ?
Gd_11 N1A_12 C1A_12 C2_12 -45.3(3) . . . . ?
O1_12 C2_12 C1A_12 N1A_12 41.7(4) . . . . ?
C3_12 C2_12 C1A_12 N1A_12 163.0(3) . . . . ?
O8A_12 C20A_12 C19A_12 N4A_12 -160.2(5) . . . . ?
O7A_12 C20A_12 C19A_12 N4A_12 28.9(8) . . . . ?
C21A_12 N4A_12 C19A_12 C20A_12 85.6(4) . . . . ?
C18A_12 N4A_12 C19A_12 C20A_12 -155.4(5) . . . . ?
Gd_11 N4A_12 C19A_12 C20A_12 -32.0(4) . . . . ?
C15A_12 N3A_12 C14A_12 C13A_12 165.0(3) . . . . ?
C17A_12 N3A_12 C14A_12 C13A_12 -79.6(4) . . . . ?
Gd_11 N3A_12 C14A_12 C13A_12 44.5(4) . . . . ?
C11A_12 N2A_12 C13A_12 C14A_12 -72.8(4) . . . . ?
C10A_12 N2A_12 C13A_12 C14A_12 167.6(3) . . . . ?
Gd_11 N2A_12 C13A_12 C14A_12 42.6(3) . . . . ?
N3A_12 C14A_12 C13A_12 N2A_12 -60.4(4) . . . . ?
C14A_12 N3A_12 C15A_12 C16_12 -152.0(3) . . . . ?
C17A_12 N3A_12 C15A_12 C16_12 90.1(3) . . . . ?
Gd_11 N3A_12 C15A_12 C16_12 -28.0(3) . . . . ?
O6_12 C16_12 C15A_12 N3A_12 -164.7(3) . . . . ?
O5_12 C16_12 C15A_12 N3A_12 17.4(4) . . . . ?
O8B_12 C20B_12 O7B_12 Gd_11 -163.4(19) . . . . ?
C19B_12 C20B_12 O7B_12 Gd_11 24(2) . . . . ?
O7B_12 C20B_12 O8B_12 NaB_14 169.2(18) . . . . ?
C19B_12 C20B_12 O8B_12 NaB_14 -19(2) . . . . ?
C1B_12 N1B_12 C22B_12 C21B_12 75.1(6) . . . . ?
C9B_12 N1B_12 C22B_12 C21B_12 -161.5(5) . . . . ?
Gd_11 N1B_12 C22B_12 C21B_12 -37.9(6) . . . . ?
C18B_12 N4B_12 C21B_12 C22B_12 76.7(6) . . . . ?
C19B_12 N4B_12 C21B_12 C22B_12 -163.6(5) . . . . ?
Gd_11 N4B_12 C21B_12 C22B_12 -50.0(6) . . . . ?
N1B_12 C22B_12 C21B_12 N4B_12 60.8(7) . . . . ?
O4_12 C12_12 C11B_12 N2B_12 -153.3(3) . . . . ?
O3_12 C12_12 C11B_12 N2B_12 29.1(3) . . . . ?
C10B_12 N2B_12 C11B_12 C12_12 -173.1(4) . . . . ?
C13B_12 N2B_12 C11B_12 C12_12 68.9(4) . . . . ?
Gd_11 N2B_12 C11B_12 C12_12 -49.0(3) . . . . ?
C13B_12 N2B_12 C10B_12 C9B_12 -162.5(5) . . . . ?
C11B_12 N2B_12 C10B_12 C9B_12 76.4(6) . . . . ?
Gd_11 N2B_12 C10B_12 C9B_12 -41.4(6) . . . . ?
C14B_12 N3B_12 C17B_12 C18B_12 77.7(7) . . . . ?
C15B_12 N3B_12 C17B_12 C18B_12 -160.5(5) . . . . ?
Gd_11 N3B_12 C17B_12 C18B_12 -47.5(7) . . . . ?
C22B_12 N1B_12 C9B_12 C10B_12 83.1(6) . . . . ?
C1B_12 N1B_12 C9B_12 C10B_12 -161.2(5) . . . . ?
Gd_11 N1B_12 C9B_12 C10B_12 -41.2(6) . . . . ?
N2B_12 C10B_12 C9B_12 N1B_12 55.5(7) . . . . ?
C21B_12 N4B_12 C18B_12 C17B_12 -163.2(6) . . . . ?
C19B_12 N4B_12 C18B_12 C17B_12 72.6(6) . . . . ?
Gd_11 N4B_12 C18B_12 C17B_12 -38.9(6) . . . . ?
N3B_12 C17B_12 C18B_12 N4B_12 59.5(8) . . . . ?
C22B_12 N1B_12 C1B_12 C2_12 175.3(4) . . . . ?
C9B_12 N1B_12 C1B_12 C2_12 59.3(6) . . . . ?
Gd_11 N1B_12 C1B_12 C2_12 -65.2(3) . . . . ?
O1_12 C2_12 C1B_12 N1B_12 53.9(4) . . . . ?
C3_12 C2_12 C1B_12 N1B_12 175.2(3) . . . . ?
C21B_12 N4B_12 C19B_12 C20B_12 68.4(9) . . . . ?
C18B_12 N4B_12 C19B_12 C20B_12 -168.8(8) . . . . ?
Gd_11 N4B_12 C19B_12 C20B_12 -49.5(8) . . . . ?
O8B_12 C20B_12 C19B_12 N4B_12 -148.2(19) . . . . ?
O7B_12 C20B_12 C19B_12 N4B_12 24.4(18) . . . . ?
C17B_12 N3B_12 C14B_12 C13B_12 -161.3(5) . . . . ?
C15B_12 N3B_12 C14B_12 C13B_12 72.6(5) . . . . ?
Gd_11 N3B_12 C14B_12 C13B_12 -37.6(5) . . . . ?
C10B_12 N2B_12 C13B_12 C14B_12 77.7(6) . . . . ?
C11B_12 N2B_12 C13B_12 C14B_12 -161.6(4) . . . . ?
Gd_11 N2B_12 C13B_12 C14B_12 -46.9(5) . . . . ?
N3B_12 C14B_12 C13B_12 N2B_12 58.7(6) . . . . ?
O6_12 C16_12 C15B_12 N3B_12 -143.3(3) . . . . ?
O5_12 C16_12 C15B_12 N3B_12 38.8(3) . . . . ?
C14B_12 N3B_12 C15B_12 C16_12 -174.8(3) . . . . ?
C17B_12 N3B_12 C15B_12 C16_12 62.6(5) . . . . ?
Gd_11 N3B_12 C15B_12 C16_12 -56.2(3) . . . . ?
OA2_22 CA_22 C4_22 C3_22 150.0(3) . . . . ?
OA_22 CA_22 C4_22 C3_22 -31.5(4) . . . . ?
OA2_22 CA_22 C4_22 C5_22 -32.0(4) . . . . ?
OA_22 CA_22 C4_22 C5_22 146.5(3) . . . . ?
C3_22 C4_22 C5_22 C6_22 1.5(4) . . . . ?
CA_22 C4_22 C5_22 C6_22 -176.6(3) . . . . ?
C3_22 C8_22 C7_22 C6_22 0.9(5) . . . . ?
Gd_21 O3_22 C12_22 O4_22 -167.32(15) . . . . ?
Gd_21 O3_22 C12_22 C11B_22 11.6(2) . . . . ?
Gd_21 O3_22 C12_22 C11A_22 11.6(2) . . . . ?
C8_22 C7_22 C6_22 C5_22 -0.9(5) . . . . ?
C4_22 C5_22 C6_22 C7_22 -0.3(5) . . . . ?
C7_22 C8_22 C3_22 C4_22 0.4(4) . . . . ?
C7_22 C8_22 C3_22 C2_22 -179.7(2) . . . . ?
C5_22 C4_22 C3_22 C8_22 -1.6(3) . . . . ?
CA_22 C4_22 C3_22 C8_22 176.4(3) . . . . ?
C5_22 C4_22 C3_22 C2_22 178.6(2) . . . . ?
CA_22 C4_22 C3_22 C2_22 -3.4(4) . . . . ?
O1_22 C2_22 C3_22 C8_22 36.1(3) . . . . ?
C1B_22 C2_22 C3_22 C8_22 -81.4(2) . . . . ?
C1A_22 C2_22 C3_22 C8_22 -81.4(2) . . . . ?
O1_22 C2_22 C3_22 C4_22 -144.1(2) . . . . ?
C1B_22 C2_22 C3_22 C4_22 98.4(2) . . . . ?
C1A_22 C2_22 C3_22 C4_22 98.4(2) . . . . ?
Gd_21 O7_22 C20_22 O8_22 -173.87(16) . . . . ?
Gd_21 O7_22 C20_22 C19B_22 5.9(2) . . . . ?
Gd_21 O7_22 C20_22 C19A_22 5.9(2) . . . . ?
O6_22 C16_22 O5_22 Gd_21 -166.7(2) . . . . ?
C15B_22 C16_22 O5_22 Gd_21 14.8(3) . . . . ?
C15A_22 C16_22 O5_22 Gd_21 14.8(3) . . . . ?
NaB_24 C16_22 O5_22 Gd_21 -167.7(3) . . . . ?
O6_22 C16_22 O5_22 NaB_24 1.0(4) . . . . ?
C15B_22 C16_22 O5_22 NaB_24 -177.5(3) . . . . ?
O5_22 C16_22 O6_22 NaA_24 68.3(4) . . . . ?
C15A_22 C16_22 O6_22 NaA_24 -113.3(3) . . . . ?
O5_22 C16_22 O6_22 NaB_24 -0.9(4) . . . . ?
C15B_22 C16_22 O6_22 NaB_24 177.6(3) . . . . ?
C10A_22 N2A_22 C11A_22 C12_22 -169.62(19) . . . . ?
C13A_22 N2A_22 C11A_22 C12_22 71.7(2) . . . . ?
Gd_21 N2A_22 C11A_22 C12_22 -45.94(19) . . . . ?
O4_22 C12_22 C11A_22 N2A_22 -152.6(2) . . . . ?
O3_22 C12_22 C11A_22 N2A_22 28.4(2) . . . . ?
C18A_22 N4A_22 C19A_22 C20_22 -171.51(18) . . . . ?
C21A_22 N4A_22 C19A_22 C20_22 69.5(2) . . . . ?
Gd_21 N4A_22 C19A_22 C20_22 -48.44(18) . . . . ?
O8_22 C20_22 C19A_22 N4A_22 -147.1(2) . . . . ?
O7_22 C20_22 C19A_22 N4A_22 33.1(2) . . . . ?
C22A_22 N1A_22 C1A_22 C2_22 179.49(18) . . . . ?
C9A_22 N1A_22 C1A_22 C2_22 60.2(2) . . . . ?
Gd_21 N1A_22 C1A_22 C2_22 -61.07(18) . . . . ?
O1_22 C2_22 C1A_22 N1A_22 43.0(2) . . . . ?
C3_22 C2_22 C1A_22 N1A_22 163.68(19) . . . . ?
C14A_22 N3A_22 C15A_22 C16_22 -170.8(2) . . . . ?
C17A_22 N3A_22 C15A_22 C16_22 70.0(3) . . . . ?
Gd_21 N3A_22 C15A_22 C16_22 -47.4(2) . . . . ?
O6_22 C16_22 C15A_22 N3A_22 -150.7(3) . . . . ?
O5_22 C16_22 C15A_22 N3A_22 27.8(3) . . . . ?
C18A_22 N4A_22 C21A_22 C22A_22 79.7(3) . . . . ?
C19A_22 N4A_22 C21A_22 C22A_22 -160.3(2) . . . . ?
Gd_21 N4A_22 C21A_22 C22A_22 -46.6(2) . . . . ?
C11A_22 N2A_22 C13A_22 C14A_22 -159.6(2) . . . . ?
C10A_22 N2A_22 C13A_22 C14A_22 79.9(3) . . . . ?
Gd_21 N2A_22 C13A_22 C14A_22 -46.2(2) . . . . ?
C22A_22 N1A_22 C9A_22 C10A_22 81.3(3) . . . . ?
C1A_22 N1A_22 C9A_22 C10A_22 -158.9(2) . . . . ?
Gd_21 N1A_22 C9A_22 C10A_22 -44.2(2) . . . . ?
C19A_22 N4A_22 C18A_22 C17A_22 79.0(3) . . . . ?
C21A_22 N4A_22 C18A_22 C17A_22 -163.0(2) . . . . ?
Gd_21 N4A_22 C18A_22 C17A_22 -38.4(3) . . . . ?
C11A_22 N2A_22 C10A_22 C9A_22 79.3(3) . . . . ?
C13A_22 N2A_22 C10A_22 C9A_22 -163.4(2) . . . . ?
Gd_21 N2A_22 C10A_22 C9A_22 -39.0(3) . . . . ?
N1A_22 C9A_22 C10A_22 N2A_22 56.2(3) . . . . ?
C9A_22 N1A_22 C22A_22 C21A_22 -161.9(2) . . . . ?
C1A_22 N1A_22 C22A_22 C21A_22 76.9(2) . . . . ?
Gd_21 N1A_22 C22A_22 C21A_22 -36.0(2) . . . . ?
N4A_22 C21A_22 C22A_22 N1A_22 57.0(3) . . . . ?
C14A_22 N3A_22 C17A_22 C18A_22 79.6(3) . . . . ?
C15A_22 N3A_22 C17A_22 C18A_22 -159.0(2) . . . . ?
Gd_21 N3A_22 C17A_22 C18A_22 -46.0(3) . . . . ?
N4A_22 C18A_22 C17A_22 N3A_22 58.0(3) . . . . ?
C17A_22 N3A_22 C14A_22 C13A_22 -162.3(2) . . . . ?
C15A_22 N3A_22 C14A_22 C13A_22 78.0(3) . . . . ?
Gd_21 N3A_22 C14A_22 C13A_22 -39.0(3) . . . . ?
N2A_22 C13A_22 C14A_22 N3A_22 58.2(3) . . . . ?
C10B_22 N2B_22 C11B_22 C12_22 -147.4(6) . . . . ?
C13B_22 N2B_22 C11B_22 C12_22 95.4(7) . . . . ?
Gd_21 N2B_22 C11B_22 C12_22 -25.4(5) . . . . ?
O4_22 C12_22 C11B_22 N2B_22 -169.1(5) . . . . ?
O3_22 C12_22 C11B_22 N2B_22 11.9(5) . . . . ?
C21B_22 N4B_22 C19B_22 C20_22 94.4(7) . . . . ?
C18B_22 N4B_22 C19B_22 C20_22 -146.1(6) . . . . ?
Gd_21 N4B_22 C19B_22 C20_22 -23.4(6) . . . . ?
O8_22 C20_22 C19B_22 N4B_22 -166.0(5) . . . . ?
O7_22 C20_22 C19B_22 N4B_22 14.2(5) . . . . ?
C22B_22 N1B_22 C1B_22 C2_22 -160.7(6) . . . . ?
C9B_22 N1B_22 C1B_22 C2_22 83.4(7) . . . . ?
Gd_21 N1B_22 C1B_22 C2_22 -37.6(5) . . . . ?
O1_22 C2_22 C1B_22 N1B_22 26.0(5) . . . . ?
C3_22 C2_22 C1B_22 N1B_22 146.7(5) . . . . ?
C14B_22 N3B_22 C15B_22 C16_22 -149.4(6) . . . . ?
C17B_22 N3B_22 C15B_22 C16_22 92.8(8) . . . . ?
Gd_21 N3B_22 C15B_22 C16_22 -28.3(6) . . . . ?
O6_22 C16_22 C15B_22 N3B_22 -165.8(5) . . . . ?
O5_22 C16_22 C15B_22 N3B_22 12.7(6) . . . . ?
C19B_22 N4B_22 C21B_22 C22B_22 -74.2(9) . . . . ?
C18B_22 N4B_22 C21B_22 C22B_22 167.3(8) . . . . ?
Gd_21 N4B_22 C21B_22 C22B_22 42.9(9) . . . . ?
C11B_22 N2B_22 C13B_22 C14B_22 -75.3(10) . . . . ?
C10B_22 N2B_22 C13B_22 C14B_22 168.0(7) . . . . ?
Gd_21 N2B_22 C13B_22 C14B_22 45.4(8) . . . . ?
C1B_22 N1B_22 C9B_22 C10B_22 -82.2(9) . . . . ?
C22B_22 N1B_22 C9B_22 C10B_22 158.7(8) . . . . ?
Gd_21 N1B_22 C9B_22 C10B_22 35.3(10) . . . . ?
C19B_22 N4B_22 C18B_22 C17B_22 167.2(8) . . . . ?
C21B_22 N4B_22 C18B_22 C17B_22 -75.3(11) . . . . ?
Gd_21 N4B_22 C18B_22 C17B_22 47.1(10) . . . . ?
C11B_22 N2B_22 C10B_22 C9B_22 163.7(8) . . . . ?
C13B_22 N2B_22 C10B_22 C9B_22 -78.9(10) . . . . ?
Gd_21 N2B_22 C10B_22 C9B_22 42.8(9) . . . . ?
N1B_22 C9B_22 C10B_22 N2B_22 -53.3(12) . . . . ?
C1B_22 N1B_22 C22B_22 C21B_22 162.4(7) . . . . ?
C9B_22 N1B_22 C22B_22 C21B_22 -83.3(10) . . . . ?
Gd_21 N1B_22 C22B_22 C21B_22 41.2(9) . . . . ?
N4B_22 C21B_22 C22B_22 N1B_22 -58.8(11) . . . . ?
C15B_22 N3B_22 C17B_22 C18B_22 -80.6(11) . . . . ?
C14B_22 N3B_22 C17B_22 C18B_22 163.0(9) . . . . ?
Gd_21 N3B_22 C17B_22 C18B_22 36.4(11) . . . . ?
N4B_22 C18B_22 C17B_22 N3B_22 -56.2(13) . . . . ?
C15B_22 N3B_22 C14B_22 C13B_22 163.7(8) . . . . ?
C17B_22 N3B_22 C14B_22 C13B_22 -82.5(10) . . . . ?
Gd_21 N3B_22 C14B_22 C13B_22 45.1(9) . . . . ?
N2B_22 C13B_22 C14B_22 N3B_22 -62.4(11) . . . . ?

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
O1_12 H1_12 O4_22 0.84 1.86 2.681(2) 164.0 . yes
C2_12 H2_12^a OA_12 1.00 2.16 2.935(3) 132.8 . yes
C21A_12^a H21A_12^a O_61 0.99 2.49 3.390(5) 150.3 2_755 yes
C11A_12^a H11A_12^a OA_15^a 0.99 2.45 3.430(3) 169.1 4_575 yes
C17A_12^a H17B_12^a O6_12 0.99 2.41 3.388(4) 168.4 3_766 yes
C9A_12^a H9A1_12^a O_61 0.99 2.62 3.600(6) 169.4 2_755 yes
C1A_12^a H1A1_12^a O8A_12^a 0.99 2.56 3.475(4) 153.8 3_776 yes
C14A_12^a H14A_12^a O3_12 0.99 2.65 3.130(4) 110.1 . yes
C13A_12^a H13A_12^a OA_59^a 0.99 2.46 3.060(4) 118.8 2_755 yes
C22B_12^b H22C_12^b OB_52^b 0.99 2.50 3.353(13) 144.4 3_776 yes
C22B_12^b H22D_12^b O_61 0.99 2.49 3.455(8) 164.5 2_755 yes
C18B_12^b H18D_12^b O_61 0.99 2.60 3.582(7) 169.3 2_755 yes
C1B_12^b H1B2_12^b O7B_12^b 0.99 2.53 3.245(3) 128.7 . yes
C19B_12^b H19D_12^b O5_12 0.99 2.66 3.209(3) 115.6 . yes
C14B_12^b H14D_12^b OB_59^b 0.99 2.65 3.131(8) 110.0 2_755 yes
C13B_12^b H13D_12^b OB_56^b 0.99 2.50 3.30(2) 137.1 4_575 yes
C15B_12^b H15C_12^b O3_12 0.99 2.60 3.252(3) 123.7 . yes
O_13 H1_13 O3_22 0.868(5) 1.930(6) 2.797(2) 177(3) . yes
O_13 H2_13 OA_47^a 0.870(5) 1.839(10) 2.692(2) 166(3) . yes
O_13 H2_13 OB_47^b 0.870(5) 2.445(18) 3.303(17) 169(3) . yes
O1_22 H1_22 O4_12 0.84 1.73 2.558(2) 165.8 . yes
C2_22 H2_22^a OA_22 1.00 2.36 2.896(3) 112.5 . yes
C1A_22^a H1A1_22^a O_53 0.99 2.65 3.556(3) 153.0 2_645 yes
C1A_22^a H1A2_22^a O7_22 0.99 2.62 3.316(3) 127.1 . yes
C9A_22^a H9A2_22^a O_48 0.99 2.59 3.228(3) 121.9 4_575 yes
C1B_22^b H1B1_22^b O_53 0.99 2.59 3.556(3) 165.8 2_645 yes
C9B_22^b H9B2_22^b O_53 0.99 2.56 3.522(10) 164.4 2_645 yes
C18B_22^b H18C_22^b O5_22 0.99 2.57 3.070(12) 110.9 . yes
C18B_22^b H18D_22^b OB_59^b 0.99 2.43 3.318(11) 149.3 2_655 yes
O_23 H1_23 OA_51^a 0.870(5) 1.96(2) 2.743(3) 149(4) . yes
O_23 H1_23 OB_51^b 0.870(5) 2.03(2) 2.873(16) 164(3) . yes
O_23 H2_23 O3_12 0.870(5) 2.022(6) 2.890(2) 176(4) . yes
O_41 H2_41 O5_12 0.870(5) 2.098(15) 2.922(3) 158(3) . yes
O_42 H1_42 O4_12 0.872(5) 2.065(12) 2.913(3) 164(3) 4_576 yes
O_42 H2_42 OA_52^a 0.870(5) 2.011(15) 2.828(4) 156(3) . yes
O_43 H2_43 O8_22 0.868(5) 2.18(3) 2.895(3) 140(3) 3_666 yes
O_44 H1_44 OA_62^a 0.874(5) 2.03(3) 2.742(6) 137(4) . yes
O_45 H1_45 O_55 0.876(5) 2.22(4) 2.890(5) 133(4) 2_746 yes
O_46 H1_46 OA_12 0.871(5) 1.938(7) 2.807(3) 176(4) 4_576 yes
O_46 H2_46 O4_22 0.870(5) 1.904(11) 2.759(3) 167(4) 4_576 yes
O_48 H1_48 OA_22 0.872(5) 2.137(17) 2.941(3) 153(3) 4_576 yes
O_48 H2_48 O_58 0.873(5) 2.10(2) 2.896(4) 151(4) . yes
O_53 H1_53 OA_47^a 0.873(5) 1.985(19) 2.804(3) 156(4) . yes
O_53 H1_53 OB_47^b 0.873(5) 2.60(3) 3.324(17) 141(3) . yes
O_53 H2_53 O_58 0.872(5) 1.889(7) 2.758(4) 175(4) 3_676 yes
O_54 H1_54 O8_22 0.871(5) 1.973(16) 2.815(3) 162(4) . yes
O_54 H2_54 OA_60^a 0.870(5) 2.235(19) 3.069(10) 160(4) 3_666 yes
O_54 H2_54 OB_60^b 0.870(5) 1.844(15) 2.701(8) 168(5) 3_666 yes
O_55 H1_55 OA_12 0.876(5) 2.30(3) 2.782(4) 115(3) 3_776 yes
O_55 H2_55 OB_56^b 0.878(5) 1.99(3) 2.64(2) 130(3) . yes
O_58 H1_58 OA_22 0.870(5) 1.927(11) 2.787(4) 169(5) 2_655 yes
O_58 H2_58 OA_60^a 0.870(5) 1.867(10) 2.735(7) 175(5) . yes
O_58 H2_58 OB_60^b 0.870(5) 2.13(2) 2.963(7) 159(5) . yes
O_61 H1_61 OA_59^a 0.869(5) 1.751(16) 2.607(5) 168(7) . yes
O_61 H1_61 OB_59^b 0.869(5) 2.231(17) 3.072(8) 163(5) . yes
O_61 H2_61 OA2_22 0.868(5) 2.02(4) 2.753(6) 141(6) . yes

_refine_diff_density_max         1.215
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.122



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PHN
_database_code_depnum_ccdc_archive 'CCDC 2053437'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2021-01-01 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT306_PHN                 
; 
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?)
RESPONSE: Water molecules are coordinated to Gd complexes. Some of them are
          disordered and has been modelled with partial occupancies.
          Hydrogens could be located only on Fourier difference maps of Gd
          bound waters, where they build up a reasonable network of H-bonds.
;

_vrf_PLAT430_PHN                 
; 
PROBLEM:  Short Inter D...A Contact 
RESPONSE: Water molecules are coordinated to Gd complexes. These waters
          are modelled with partial occupancies, therefore their hydrogens 
          couldn't be located and modeled. The missing hydrogens prevent the  
          proper identification of these hydrogen bonds.
;

_vrf_CHEMW01_PHN                 
; 
PROBLEM: The ratio of given/expected molecular weight as calculated from the
         _chemical_formula_sum lies outside the range 0.95 <> 1.05
RESPONSE: Contribution of highly disordered solvent molecules in crystal 
          channels have been removed using PLATON-Squeeze routine. Additional
          23 water molecules have been therefore added to unit cell content.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H34 Gd N5 O8, 7 (H2 O)'
_chemical_formula_sum            'C22 H48 Gd N5 O15'
_chemical_formula_weight         779.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.2030 3.1083 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.237(4)
_cell_length_b                   17.179(3)
_cell_length_c                   23.059(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.97(3)
_cell_angle_gamma                90
_cell_volume                     6872(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2677
_cell_measurement_theta_min      1.024
_cell_measurement_theta_max      29.752

_exptl_crystal_description       'Thick plates'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             3192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.392
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_measurement_method       'Rotating crystal'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121338
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.024
_diffrn_reflns_theta_max         29.736
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             29223
_reflns_number_gt                19071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for hydroxyl groups and water molecules).
Geometric restrains have been used for disordered (PHN and solvent) 
fragments. Anisotropic thermal motion modeling has been applied to 
all atoms and water molecules with occupancies greater than 50%.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1165P)²+5.7449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29223
_refine_ls_number_parameters     908
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.2079
_refine_ls_wR_factor_gt          0.1849
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Gd_11 Gd 0.86773(2) 0.76115(2) 0.47418(2) 0.05348(7) Uani 1 1 d . . . . .
O3_12 O 0.75618(18) 0.68047(17) 0.45614(14) 0.0487(6) Uani 1 1 d . . . . .
C12_12 C 0.7068(3) 0.6832(2) 0.48515(18) 0.0475(8) Uani 1 1 d . . . . .
O4_12 O 0.6453(2) 0.64678(19) 0.47124(15) 0.0546(7) Uani 1 1 d . . . . .
C11_12 C 0.7233(3) 0.7381(2) 0.5386(2) 0.0510(9) Uani 1 1 d . . . . .
H11A_12 H 0.692067 0.785786 0.525694 0.061 Uiso 1 1 calc R U . . .
H11B_12 H 0.706550 0.713225 0.571202 0.061 Uiso 1 1 calc R U . . .
N2_12 N 0.8044(2) 0.7602(2) 0.56384(18) 0.0525(8) Uani 1 1 d . . . . .
C10_12 C 0.8080(3) 0.8409(3) 0.5900(2) 0.0624(12) Uani 1 1 d . . . . .
H10A_12 H 0.766993 0.873124 0.562338 0.075 Uiso 1 1 calc R U . . .
H10B_12 H 0.797907 0.837882 0.629739 0.075 Uiso 1 1 calc R U . . .
C9_12 C 0.8845(4) 0.8796(3) 0.5990(3) 0.0703(15) Uani 1 1 d . . . . .
H9A_12 H 0.882018 0.933107 0.614287 0.084 Uiso 1 1 calc R U . . .
H9B_12 H 0.924282 0.850935 0.630850 0.084 Uiso 1 1 calc R U . . .
C13_12 C 0.8444(4) 0.7053(3) 0.6122(3) 0.0714(15) Uani 1 1 d . . . . .
H13A_12 H 0.812987 0.697007 0.639757 0.086 Uiso 1 1 calc R U . . .
H13B_12 H 0.894287 0.728238 0.636423 0.086 Uiso 1 1 calc R U . . .
C14_12 C 0.8589(4) 0.6284(4) 0.5869(3) 0.0785(18) Uani 1 1 d . . . . .
H14A_12 H 0.883282 0.592341 0.620839 0.094 Uiso 1 1 calc R U . . .
H14B_12 H 0.809287 0.605442 0.562316 0.094 Uiso 1 1 calc R U . . .
N3_12 N 0.9105(3) 0.6384(3) 0.5479(3) 0.0802(16) Uani 1 1 d . . . . .
C15_12 C 0.9008(4) 0.5698(4) 0.5066(3) 0.090(2) Uani 1 1 d . . . . .
H15A_12 H 0.846748 0.551439 0.495287 0.107 Uiso 1 1 calc R U . . .
H15B_12 H 0.934528 0.526973 0.528271 0.107 Uiso 1 1 calc R U . . .
C16_12 C 0.9209(4) 0.5903(4) 0.4491(3) 0.082(2) Uani 1 1 d . . . . .
O5_12 O 0.9182(2) 0.6602(3) 0.4320(2) 0.0779(12) Uani 1 1 d . . . . .
O6_12 O 0.9366(4) 0.5339(3) 0.4195(3) 0.111(2) Uani 1 1 d . . . . .
C17_12 C 0.9923(5) 0.6447(5) 0.5874(4) 0.097(3) Uani 1 1 d . . . . .
H17A_12 H 0.994221 0.677035 0.623420 0.116 Uiso 1 1 calc R U . . .
H17B_12 H 1.011305 0.592126 0.602278 0.116 Uiso 1 1 calc R U . . .
C18_12 C 1.0429(4) 0.6782(5) 0.5569(4) 0.091(2) Uani 1 1 d . . . . .
H18A_12 H 1.045193 0.643080 0.523388 0.109 Uiso 1 1 calc R U . . .
H18B_12 H 1.095562 0.681855 0.586090 0.109 Uiso 1 1 calc R U . . .
N4_12 N 1.0176(3) 0.7581(4) 0.5309(3) 0.0897(19) Uani 1 1 d . . . . .
C19_12 C 1.0567(4) 0.7807(5) 0.4863(4) 0.094(2) Uani 1 1 d . . . . .
H19A_12 H 1.068536 0.732914 0.466865 0.113 Uiso 1 1 calc R U . . .
H19B_12 H 1.106282 0.805821 0.508362 0.113 Uiso 1 1 calc R U . . .
C20_12 C 1.0102(4) 0.8364(5) 0.4359(4) 0.089(2) Uani 1 1 d . . . . .
O7_12 O 0.9376(2) 0.8384(3) 0.4263(2) 0.0747(11) Uani 1 1 d . . . . .
O8_12 O 1.0445(4) 0.8729(4) 0.4066(3) 0.114(2) Uani 1 1 d . . . . .
C21_12 C 1.0343(4) 0.8130(4) 0.5816(4) 0.090(2) Uani 1 1 d . . . . .
H21A_12 H 1.090767 0.820316 0.598181 0.108 Uiso 1 1 calc R U . . .
H21B_12 H 1.016234 0.790743 0.614405 0.108 Uiso 1 1 calc R U . . .
C22_12 C 0.9967(4) 0.8909(4) 0.5635(3) 0.0813(19) Uani 1 1 d . . . . .
H22A_12 H 1.012409 0.912314 0.529255 0.098 Uiso 1 1 calc R U . . .
H22B_12 H 1.014240 0.927415 0.598250 0.098 Uiso 1 1 calc R U . . .
N1_12 N 0.9088(3) 0.8841(2) 0.5442(2) 0.0630(11) Uani 1 1 d . . . . .
C1_12 C 0.8776(3) 0.9533(3) 0.5069(3) 0.0636(12) Uani 1 1 d . . . . .
H1A_12 H 0.905964 0.960661 0.476933 0.076 Uiso 1 1 calc R U . . .
H1B_12 H 0.887492 0.999604 0.533787 0.076 Uiso 1 1 calc R U . . .
C2_12 C 0.7912(3) 0.9493(3) 0.4725(3) 0.0596(11) Uani 1 1 d . . . . .
H2_12 H 0.761158 0.955741 0.501875 0.072 Uiso 1 1 calc R U . . .
O1_12 O 0.77801(19) 0.87243(18) 0.44591(16) 0.0540(7) Uani 1 1 d . . . . .
H1_12 H 0.730423 0.863505 0.433212 0.081 Uiso 1 1 calc R U . . .
C3_12 C 0.7712(2) 1.01563(18) 0.42555(19) 0.0697(15) Uani 1 1 d G . . . .
C8_12 C 0.7436(3) 1.0829(3) 0.4451(2) 0.094(2) Uani 1 1 d G . . . .
H8_12 H 0.729706 1.082268 0.481547 0.113 Uiso 1 1 calc R U . . .
C7_12 C 0.7365(3) 1.15109(19) 0.4114(3) 0.134(5) Uani 1 1 d G . . . .
H7_12 H 0.717596 1.197059 0.424729 0.161 Uiso 1 1 calc R U . . .
C6_12 C 0.7568(3) 1.1520(2) 0.3580(3) 0.124(4) Uani 1 1 d G . . . .
H6_12 H 0.751930 1.198610 0.334978 0.149 Uiso 1 1 calc R U . . .
C5_12 C 0.7844(3) 1.0847(3) 0.3385(2) 0.123(4) Uani 1 1 d G . . . .
H5_12 H 0.798375 1.085369 0.302043 0.147 Uiso 1 1 calc R U . . .
C4_12 C 0.7916(3) 1.0165(2) 0.3722(2) 0.0815(19) Uani 1 1 d G . . . .
NA_12 N 0.8184(5) 0.9536(4) 0.3500(3) 0.103(2) Uani 1 1 d . . . . .
HA1_12 H 0.830210 0.957141 0.315869 0.123 Uiso 1 1 calc R U . . .
HA2_12 H 0.824010 0.908960 0.369664 0.123 Uiso 1 1 calc R U . . .
O_13 O 0.7971(2) 0.7632(2) 0.36571(17) 0.0606(8) Uani 1 1 d D . . . .
H1_13 H 0.7519(16) 0.746(4) 0.345(3) 0.091 Uiso 1 1 d D U . . .
H2_13 H 0.831(3) 0.750(4) 0.348(3) 0.091 Uiso 1 1 d D U . . .
Gd_21 Gd 0.58503(2) 0.61355(2) 0.27603(2) 0.04360(6) Uani 1 1 d . . . . .
O3A_22 O 0.63471(19) 0.73260(15) 0.32770(14) 0.0478(6) Uani 0.729(7) 1 d D . P
A 1
C12A_22 C 0.5992(4) 0.7740(3) 0.3558(2) 0.0439(16) Uani 0.729(7) 1 d D U P A 1
O4A_22 O 0.62874(18) 0.82630(15) 0.39315(13) 0.0482(6) Uani 0.729(7) 1 d D . P
A 1
C11A_22 C 0.5137(4) 0.7564(5) 0.3413(4) 0.0443(19) Uani 0.729(7) 1 d D . P A 1
H11A_22 H 0.505963 0.719802 0.372076 0.053 Uiso 0.729(7) 1 calc R U P A 1
H11B_22 H 0.485608 0.805096 0.343551 0.053 Uiso 0.729(7) 1 calc R U P A 1
N2A_22 N 0.4823(3) 0.7222(3) 0.2803(2) 0.0443(11) Uani 0.729(7) 1 d D . P A 1
C10A_22 C 0.4040(3) 0.6909(3) 0.2708(3) 0.0552(16) Uani 0.729(7) 1 d D . P A 1
H10A_22 H 0.377093 0.686554 0.226535 0.066 Uiso 0.729(7) 1 calc R U P A 1
H10B_22 H 0.374573 0.727521 0.288243 0.066 Uiso 0.729(7) 1 calc R U P A 1
C9A_22 C 0.4057(4) 0.6131(4) 0.2996(4) 0.0559(17) Uani 0.729(7) 1 d D . P A 1
H9A_22 H 0.427343 0.618427 0.344431 0.067 Uiso 0.729(7) 1 calc R U P A 1
H9B_22 H 0.352349 0.593209 0.290280 0.067 Uiso 0.729(7) 1 calc R U P A 1
C13A_22 C 0.4742(5) 0.7868(5) 0.2366(4) 0.0433(17) Uani 0.729(7) 1 d D . P A 1
H13A_22 H 0.518322 0.823047 0.251397 0.052 Uiso 0.729(7) 1 calc R U P A 1
H13B_22 H 0.426257 0.816092 0.233008 0.052 Uiso 0.729(7) 1 calc R U P A 1
C14A_22 C 0.4718(4) 0.7539(3) 0.1737(3) 0.0556(17) Uani 0.729(7) 1 d D . P A 1
H14A_22 H 0.424850 0.721637 0.157953 0.067 Uiso 0.729(7) 1 calc R U P A 1
H14B_22 H 0.467654 0.797821 0.145083 0.067 Uiso 0.729(7) 1 calc R U P A 1
N3A_22 N 0.5402(5) 0.7059(4) 0.1744(3) 0.0576(17) Uani 0.729(7) 1 d D . P A 1
C15A_22 C 0.6048(6) 0.7582(5) 0.1789(6) 0.064(2) Uani 0.729(7) 1 d D U P A 1
H15A_22 H 0.603001 0.802815 0.205639 0.077 Uiso 0.729(7) 1 calc R U P A 1
H15B_22 H 0.601599 0.778657 0.138075 0.077 Uiso 0.729(7) 1 calc R U P A 1
C16A_22 C 0.6796(7) 0.7138(7) 0.2052(8) 0.084(6) Uani 0.729(7) 1 d D . P A 1
O5A_22 O 0.6736(3) 0.6448(2) 0.22320(16) 0.0654(9) Uani 0.729(7) 1 d D . P A 1
O6A_22 O 0.7359(4) 0.7448(3) 0.1977(2) 0.0884(15) Uani 0.729(7) 1 d D . P A 1
C17A_22 C 0.5254(5) 0.6593(4) 0.1195(3) 0.0609(19) Uani 0.729(7) 1 d D . P A 1
H17A_22 H 0.575061 0.641423 0.115261 0.073 Uiso 0.729(7) 1 calc R U P A 1
H17B_22 H 0.499557 0.691952 0.083671 0.073 Uiso 0.729(7) 1 calc R U P A 1
C18A_22 C 0.4751(5) 0.5888(4) 0.1202(3) 0.062(2) Uani 0.729(7) 1 d D . P A 1
H18A_22 H 0.424055 0.606315 0.121830 0.074 Uiso 0.729(7) 1 calc R U P A 1
H18B_22 H 0.467216 0.558343 0.082349 0.074 Uiso 0.729(7) 1 calc R U P A 1
N4A_22 N 0.5121(5) 0.5389(5) 0.1739(3) 0.058(2) Uani 0.729(7) 1 d D . P A 1
C19A_22 C 0.5760(9) 0.4935(6) 0.1589(5) 0.064(4) Uani 0.729(7) 1 d D . P A 1
H19A_22 H 0.553553 0.454324 0.126921 0.077 Uiso 0.729(7) 1 calc R U P A 1
H19B_22 H 0.608690 0.529347 0.143895 0.077 Uiso 0.729(7) 1 calc R U P A 1
C20A_22 C 0.6230(7) 0.4545(4) 0.2162(3) 0.053(2) Uani 0.729(7) 1 d D . P A 1
O7A_22 O 0.6237(2) 0.48509(17) 0.26730(15) 0.0547(7) Uani 0.729(7) 1 d D . P A
1
O8A_22 O 0.6513(3) 0.3902(2) 0.2116(2) 0.0803(14) Uani 0.729(7) 1 d D . P A 1
C21A_22 C 0.4545(4) 0.4857(3) 0.1841(3) 0.0541(16) Uani 0.729(7) 1 d D . P A 1
H21A_22 H 0.480915 0.440453 0.208319 0.065 Uiso 0.729(7) 1 calc R U P A 1
H21B_22 H 0.420983 0.466086 0.144409 0.065 Uiso 0.729(7) 1 calc R U P A 1
C22A_22 C 0.4061(4) 0.5254(4) 0.2171(3) 0.0536(16) Uani 0.729(7) 1 d D . P A 1
H22A_22 H 0.377739 0.568827 0.191675 0.064 Uiso 0.729(7) 1 calc R U P A 1
H22B_22 H 0.367662 0.488047 0.222880 0.064 Uiso 0.729(7) 1 calc R U P A 1
N1A_22 N 0.4523(5) 0.5567(4) 0.2778(3) 0.054(2) Uani 0.729(7) 1 d D . P A 1
C1A_22 C 0.4743(6) 0.4877(5) 0.3205(4) 0.050(2) Uani 0.729(7) 1 d D . P A 1
H1A_22 H 0.503934 0.449978 0.304141 0.060 Uiso 0.729(7) 1 calc R U P A 1
H1B_22 H 0.427012 0.461479 0.322831 0.060 Uiso 0.729(7) 1 calc R U P A 1
C2A_22 C 0.5233(3) 0.5132(2) 0.3851(2) 0.0546(10) Uani 0.729(7) 1 d D . P A 1
H2A_22 H 0.489616 0.540434 0.405580 0.066 Uiso 0.729(7) 1 calc R U P A 1
O3B_22 O 0.63471(19) 0.73260(15) 0.32770(14) 0.0478(6) Uani 0.271(7) 1 d D . P
A 2
C12B_22 C 0.6007(9) 0.7702(6) 0.3590(4) 0.049(5) Uani 0.271(7) 1 d D U P A 2
O4B_22 O 0.62874(18) 0.82630(15) 0.39315(13) 0.0482(6) Uani 0.271(7) 1 d D . P
A 2
C11B_22 C 0.5193(10) 0.7477(12) 0.3566(9) 0.045(6) Uani 0.271(7) 1 d D . P A 2
H11C_22 H 0.521489 0.720349 0.394910 0.054 Uiso 0.271(7) 1 calc R U P A 2
H11D_22 H 0.488906 0.795927 0.354939 0.054 Uiso 0.271(7) 1 calc R U P A 2
N2B_22 N 0.4791(8) 0.6988(8) 0.3058(8) 0.075(7) Uani 0.271(7) 1 d D . P A 2
C10B_22 C 0.4221(12) 0.6498(11) 0.3253(11) 0.082(8) Uani 0.271(7) 1 d D . P A 2
H10C_22 H 0.446821 0.631274 0.367479 0.098 Uiso 0.271(7) 1 calc R U P A 2
H10D_22 H 0.377525 0.682587 0.325407 0.098 Uiso 0.271(7) 1 calc R U P A 2
C9B_22 C 0.3942(10) 0.5821(11) 0.2853(11) 0.072(7) Uani 0.271(7) 1 d D . P A 2
H9B1_22 H 0.363652 0.548142 0.303828 0.086 Uiso 0.271(7) 1 calc R U P A 2
H9B2_22 H 0.359856 0.600380 0.245505 0.086 Uiso 0.271(7) 1 calc R U P A 2
C13B_22 C 0.4309(11) 0.7444(10) 0.2542(9) 0.067(5) Uani 0.271(7) 1 d D . P A 2
H13C_22 H 0.401519 0.784692 0.268221 0.081 Uiso 0.271(7) 1 calc R U P A 2
H13D_22 H 0.394329 0.710361 0.224197 0.081 Uiso 0.271(7) 1 calc R U P A 2
C14B_22 C 0.4896(15) 0.7823(12) 0.2259(13) 0.048(6) Uani 0.271(7) 1 d D . P A 2
H14C_22 H 0.462010 0.820923 0.195000 0.058 Uiso 0.271(7) 1 calc R U P A 2
H14D_22 H 0.528848 0.810675 0.258335 0.058 Uiso 0.271(7) 1 calc R U P A 2
N3B_22 N 0.5313(8) 0.7244(8) 0.1955(7) 0.096(11) Uani 0.271(7) 1 d D . P A 2
C15B_22 C 0.6018(10) 0.7616(13) 0.1912(18) 0.070(5) Uani 0.271(7) 1 d D U P A 2
H15C_22 H 0.615739 0.803186 0.222334 0.084 Uiso 0.271(7) 1 calc R U P A 2
H15D_22 H 0.588829 0.787381 0.150876 0.084 Uiso 0.271(7) 1 calc R U P A 2
C16B_22 C 0.6739(9) 0.7127(9) 0.1984(14) 0.044(7) Uani 0.271(7) 1 d D . P A 2
O5B_22 O 0.6736(3) 0.6448(2) 0.22320(16) 0.0654(9) Uani 0.271(7) 1 d D . P A 2
O6B_22 O 0.7359(4) 0.7448(3) 0.1977(2) 0.0884(15) Uani 0.271(7) 1 d D . P A 2
C17B_22 C 0.4779(15) 0.7001(11) 0.1390(8) 0.095(10) Uani 0.271(7) 1 d D . P A 2
H17C_22 H 0.476899 0.738195 0.106582 0.114 Uiso 0.271(7) 1 calc R U P A 2
H17D_22 H 0.425377 0.696470 0.142819 0.114 Uiso 0.271(7) 1 calc R U P A 2
C18B_22 C 0.5032(17) 0.6215(12) 0.1230(8) 0.082(8) Uani 0.271(7) 1 d D . P A 2
H18C_22 H 0.465962 0.604323 0.084046 0.098 Uiso 0.271(7) 1 calc R U P A 2
H18D_22 H 0.553803 0.627814 0.116096 0.098 Uiso 0.271(7) 1 calc R U P A 2
N4B_22 N 0.5104(9) 0.5580(10) 0.1691(7) 0.068(9) Uani 0.271(7) 1 d D . P A 2
C19B_22 C 0.5579(17) 0.4895(15) 0.1605(9) 0.053(8) Uani 0.271(7) 1 d D . P A 2
H19C_22 H 0.522335 0.451689 0.133542 0.064 Uiso 0.271(7) 1 calc R U P A 2
H19D_22 H 0.592998 0.508373 0.138212 0.064 Uiso 0.271(7) 1 calc R U P A 2
C20B_22 C 0.6056(12) 0.4462(11) 0.2155(8) 0.057(8) Uani 0.271(7) 1 d D . P A 2
O7B_22 O 0.6237(2) 0.48509(17) 0.26730(15) 0.0547(7) Uani 0.271(7) 1 d D . P A
2
O8B_22 O 0.6513(3) 0.3902(2) 0.2116(2) 0.0803(14) Uani 0.271(7) 1 d D . P A 2
C21B_22 C 0.4302(13) 0.5389(14) 0.1648(8) 0.100(11) Uani 0.271(7) 1 d D . P A 2
H21C_22 H 0.405397 0.510774 0.126229 0.120 Uiso 0.271(7) 1 calc R U P A 2
H21D_22 H 0.400794 0.587313 0.164845 0.120 Uiso 0.271(7) 1 calc R U P A 2
C22B_22 C 0.4298(14) 0.4892(11) 0.2178(8) 0.067(5) Uani 0.271(7) 1 d D . P A 2
H22C_22 H 0.464379 0.443967 0.220698 0.081 Uiso 0.271(7) 1 calc R U P A 2
H22D_22 H 0.377031 0.469460 0.212220 0.081 Uiso 0.271(7) 1 calc R U P A 2
N1B_22 N 0.4568(9) 0.5372(9) 0.2756(7) 0.047(5) Uani 0.271(7) 1 d D . P A 2
C1B_22 C 0.483(3) 0.4736(13) 0.3239(8) 0.095(18) Uani 0.271(7) 1 d D . P A 2
H1B1_22 H 0.518870 0.437457 0.312911 0.114 Uiso 0.271(7) 1 calc R U P A 2
H1B2_22 H 0.437910 0.443369 0.326696 0.114 Uiso 0.271(7) 1 calc R U P A 2
C2B_22 C 0.5233(3) 0.5132(2) 0.3851(2) 0.0546(10) Uani 0.271(7) 1 d D . P A 2
H2B_22 H 0.485591 0.539233 0.402291 0.066 Uiso 0.271(7) 1 calc R U P A 2
O1_22 O 0.57728(18) 0.56819(16) 0.37394(13) 0.0481(6) Uani 1 1 d . . . . .
H1_22 H 0.599583 0.592207 0.406311 0.072 Uiso 1 1 calc R U . A 1
C3_22 C 0.5617(3) 0.44477(17) 0.42315(16) 0.0704(16) Uani 1 1 d G . . . .
C8_22 C 0.6357(3) 0.4237(2) 0.4243(2) 0.084(2) Uani 1 1 d G . . A .
H8_22 H 0.662044 0.453238 0.402133 0.101 Uiso 1 1 calc R U . . .
C7_22 C 0.6711(3) 0.3593(3) 0.4579(3) 0.136(5) Uani 1 1 d G . . A .
H7_22 H 0.721727 0.344905 0.458745 0.163 Uiso 1 1 calc R U . . .
C6_22 C 0.6326(4) 0.3161(2) 0.4904(2) 0.157(5) Uani 1 1 d G U . A .
H6_22 H 0.656796 0.272090 0.513392 0.188 Uiso 1 1 calc R U . . .
C5_22 C 0.5585(4) 0.3372(2) 0.48924(19) 0.133(4) Uani 1 1 d G U . A .
H5_22 H 0.532181 0.307607 0.511428 0.159 Uiso 1 1 calc R U . . .
C4_22 C 0.5231(3) 0.4015(2) 0.45561(19) 0.089(2) Uani 1 1 d G U . A .
NA_22 N 0.4473(6) 0.4197(4) 0.4518(3) 0.120(3) Uani 1 1 d . U . . .
HA1_22 H 0.422128 0.390445 0.470687 0.144 Uiso 1 1 calc R U . A .
HA2_22 H 0.424576 0.460340 0.430610 0.144 Uiso 1 1 calc R U . . .
O_23 O 0.7132(2) 0.59453(19) 0.34743(15) 0.0523(7) Uani 1 1 d D . . . .
H1_23 H 0.715(4) 0.5460(10) 0.358(2) 0.078 Uiso 1 1 d D U . . .
H2_23 H 0.717(4) 0.624(2) 0.3784(17) 0.078 Uiso 1 1 d D U . . .
O_31 O 0.7733(6) 0.3372(4) 0.3031(4) 0.159(3) Uani 1 1 d . . . . .
O_32 O 0.5633(4) 0.8678(4) 0.4823(3) 0.113(2) Uani 1 1 d . . . . .
O_33 O 0.8726(6) 0.7255(7) 0.2835(3) 0.165(4) Uani 1 1 d . . . . .
O_34 O 0.5835(5) 1.1246(4) 0.5239(3) 0.118(2) Uani 1 1 d . . . . .
O_35 O 0.6829(5) 1.1980(4) 0.6226(3) 0.129(2) Uani 1 1 d . . . . .
OA_36 O 0.9403(8) 0.5793(9) 0.3075(5) 0.125(5) Uani 0.5 1 d . . P . .
OA_37 O 0.6525(5) 0.9843(5) 0.5456(4) 0.072(2) Uani 0.5 1 d . . P B 1
OB_37 O 0.7727(6) 0.4844(6) 0.1275(5) 0.040(2) Uiso 0.25 1 d . . P C 2
OC_37 O 0.7484(8) 0.5380(9) 0.1741(7) 0.058(3) Uiso 0.25 1 d . . P D 3
OA_38 O 0.7252(8) 0.9018(9) 0.2354(7) 0.057(3) Uiso 0.25 1 d . . P E 1
OB_38 O 0.7270(8) 0.9157(9) 0.2053(7) 0.057(3) Uiso 0.25 1 d . . P F 2
OA_39 O 0.8080(9) 0.4709(9) 0.3559(7) 0.062(3) Uiso 0.25 1 d . . P G 1
OB_39 O 0.7929(8) 0.4539(8) 0.3900(6) 0.052(3) Uiso 0.25 1 d . . P H 2
OA_40 O 0.9535(10) 0.9630(10) 0.3180(8) 0.069(4) Uiso 0.25 1 d . . P . .
OA_41 O 0.8023(8) 0.5476(8) 0.2414(6) 0.055(3) Uiso 0.25 1 d . . P . .
OA_42 O 1.1682(7) 0.8329(7) 0.3678(5) 0.046(2) Uiso 0.25 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Gd_11 O5_12 2.314(4) . ?
Gd_11 O7_12 2.339(5) . ?
Gd_11 O3_12 2.390(3) . ?
Gd_11 O_13 2.435(4) . ?
Gd_11 N1_12 2.623(4) . ?
Gd_11 N4_12 2.641(5) . ?
Gd_11 N2_12 2.662(4) . ?
Gd_11 N3_12 2.669(6) . ?
O3_12 C12_12 1.277(6) . ?
C12_12 O4_12 1.237(6) . ?
C12_12 C11_12 1.507(6) . ?
C11_12 N2_12 1.463(6) . ?
C11_12 H11A_12 0.9900 . ?
C11_12 H11B_12 0.9900 . ?
N2_12 C13_12 1.470(6) . ?
N2_12 C10_12 1.504(6) . ?
C10_12 C9_12 1.501(9) . ?
C10_12 H10A_12 0.9900 . ?
C10_12 H10B_12 0.9900 . ?
C9_12 N1_12 1.464(9) . ?
C9_12 H9A_12 0.9900 . ?
C9_12 H9B_12 0.9900 . ?
C13_12 C14_12 1.500(8) . ?
C13_12 H13A_12 0.9900 . ?
C13_12 H13B_12 0.9900 . ?
C14_12 N3_12 1.497(10) . ?
C14_12 H14A_12 0.9900 . ?
C14_12 H14B_12 0.9900 . ?
N3_12 C15_12 1.492(8) . ?
N3_12 C17_12 1.493(9) . ?
C15_12 C16_12 1.524(12) . ?
C15_12 H15A_12 0.9900 . ?
C15_12 H15B_12 0.9900 . ?
C16_12 O5_12 1.260(9) . ?
C16_12 O6_12 1.267(7) . ?
C17_12 C18_12 1.444(13) . ?
C17_12 H17A_12 0.9900 . ?
C17_12 H17B_12 0.9900 . ?
C18_12 N4_12 1.513(10) . ?
C18_12 H18A_12 0.9900 . ?
C18_12 H18B_12 0.9900 . ?
N4_12 C21_12 1.460(9) . ?
N4_12 C19_12 1.472(11) . ?
C19_12 C20_12 1.542(13) . ?
C19_12 H19A_12 0.9900 . ?
C19_12 H19B_12 0.9900 . ?
C20_12 O8_12 1.225(10) . ?
C20_12 O7_12 1.274(8) . ?
C21_12 C22_12 1.503(10) . ?
C21_12 H21A_12 0.9900 . ?
C21_12 H21B_12 0.9900 . ?
C22_12 N1_12 1.529(8) . ?
C22_12 H22A_12 0.9900 . ?
C22_12 H22B_12 0.9900 . ?
N1_12 C1_12 1.476(7) . ?
C1_12 C2_12 1.533(7) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C2_12 O1_12 1.444(6) . ?
C2_12 C3_12 1.536(6) . ?
C2_12 H2_12 1.0000 . ?
O1_12 H1_12 0.8400 . ?
C3_12 C8_12 1.3900 . ?
C3_12 C4_12 1.3900 . ?
C8_12 C7_12 1.3900 . ?
C8_12 H8_12 0.9500 . ?
C7_12 C6_12 1.3900 . ?
C7_12 H7_12 0.9500 . ?
C6_12 C5_12 1.3900 . ?
C6_12 H6_12 0.9500 . ?
C5_12 C4_12 1.3900 . ?
C5_12 H5_12 0.9500 . ?
C4_12 NA_12 1.351(9) . ?
NA_12 HA1_12 0.8800 . ?
NA_12 HA2_12 0.8800 . ?
O_13 H1_13 0.869(10) . ?
O_13 H2_13 0.869(10) . ?
Gd_21 O7B_22 2.344(3) . ?
Gd_21 O7A_22 2.344(3) . ?
Gd_21 O5B_22 2.365(4) . ?
Gd_21 O5A_22 2.365(4) . ?
Gd_21 O3A_22 2.399(3) . ?
Gd_21 O3B_22 2.399(3) . ?
Gd_21 O_23 2.431(3) . ?
Gd_21 N4B_22 2.602(16) . ?
Gd_21 N1A_22 2.622(8) . ?
Gd_21 N3B_22 2.629(13) . ?
Gd_21 N4A_22 2.651(7) . ?
Gd_21 N2A_22 2.668(5) . ?
O3A_22 C12A_22 1.266(7) . ?
C12A_22 O4A_22 1.246(6) . ?
C12A_22 C11A_22 1.521(9) . ?
C11A_22 N2A_22 1.469(9) . ?
C11A_22 H11A_22 0.9900 . ?
C11A_22 H11B_22 0.9900 . ?
N2A_22 C13A_22 1.475(12) . ?
N2A_22 C10A_22 1.477(8) . ?
C10A_22 C9A_22 1.488(10) . ?
C10A_22 H10A_22 0.9900 . ?
C10A_22 H10B_22 0.9900 . ?
C9A_22 N1A_22 1.477(10) . ?
C9A_22 H9A_22 0.9900 . ?
C9A_22 H9B_22 0.9900 . ?
C13A_22 C14A_22 1.545(11) . ?
C13A_22 H13A_22 0.9900 . ?
C13A_22 H13B_22 0.9900 . ?
C14A_22 N3A_22 1.491(11) . ?
C14A_22 H14A_22 0.9900 . ?
C14A_22 H14B_22 0.9900 . ?
N3A_22 C17A_22 1.450(8) . ?
N3A_22 C15A_22 1.460(11) . ?
C15A_22 C16A_22 1.516(14) . ?
C15A_22 H15A_22 0.9900 . ?
C15A_22 H15B_22 0.9900 . ?
C16A_22 O6A_22 1.215(10) . ?
C16A_22 O5A_22 1.271(10) . ?
C17A_22 C18A_22 1.521(11) . ?
C17A_22 H17A_22 0.9900 . ?
C17A_22 H17B_22 0.9900 . ?
C18A_22 N4A_22 1.486(10) . ?
C18A_22 H18A_22 0.9900 . ?
C18A_22 H18B_22 0.9900 . ?
N4A_22 C21A_22 1.465(10) . ?
N4A_22 C19A_22 1.528(13) . ?
C19A_22 C20A_22 1.493(11) . ?
C19A_22 H19A_22 0.9900 . ?
C19A_22 H19B_22 0.9900 . ?
C20A_22 O8A_22 1.237(8) . ?
C20A_22 O7A_22 1.288(8) . ?
C21A_22 C22A_22 1.496(10) . ?
C21A_22 H21A_22 0.9900 . ?
C21A_22 H21B_22 0.9900 . ?
C22A_22 N1A_22 1.493(9) . ?
C22A_22 H22A_22 0.9900 . ?
C22A_22 H22B_22 0.9900 . ?
N1A_22 C1A_22 1.513(11) . ?
C1A_22 C2A_22 1.545(8) . ?
C1A_22 H1A_22 0.9900 . ?
C1A_22 H1B_22 0.9900 . ?
C2A_22 O1_22 1.442(5) . ?
C2A_22 C3_22 1.505(6) . ?
C2A_22 H2A_22 1.0000 . ?
O3B_22 C12B_22 1.265(15) . ?
C12B_22 O4B_22 1.250(13) . ?
C12B_22 C11B_22 1.518(15) . ?
C11B_22 N2B_22 1.445(16) . ?
C11B_22 H11C_22 0.9900 . ?
C11B_22 H11D_22 0.9900 . ?
N2B_22 C13B_22 1.469(19) . ?
N2B_22 C10B_22 1.509(17) . ?
C10B_22 C9B_22 1.473(19) . ?
C10B_22 H10C_22 0.9900 . ?
C10B_22 H10D_22 0.9900 . ?
C9B_22 N1B_22 1.451(17) . ?
C9B_22 H9B1_22 0.9900 . ?
C9B_22 H9B2_22 0.9900 . ?
C13B_22 C14B_22 1.558(19) . ?
C13B_22 H13C_22 0.9900 . ?
C13B_22 H13D_22 0.9900 . ?
C14B_22 N3B_22 1.543(18) . ?
C14B_22 H14C_22 0.9900 . ?
C14B_22 H14D_22 0.9900 . ?
N3B_22 C17B_22 1.428(17) . ?
N3B_22 C15B_22 1.466(16) . ?
C15B_22 C16B_22 1.524(18) . ?
C15B_22 H15C_22 0.9900 . ?
C15B_22 H15D_22 0.9900 . ?
C16B_22 O6B_22 1.263(14) . ?
C16B_22 O5B_22 1.299(13) . ?
C17B_22 C18B_22 1.508(19) . ?
C17B_22 H17C_22 0.9900 . ?
C17B_22 H17D_22 0.9900 . ?
C18B_22 N4B_22 1.500(17) . ?
C18B_22 H18C_22 0.9900 . ?
C18B_22 H18D_22 0.9900 . ?
N4B_22 C21B_22 1.472(18) . ?
N4B_22 C19B_22 1.511(17) . ?
C19B_22 C20B_22 1.497(16) . ?
C19B_22 H19C_22 0.9900 . ?
C19B_22 H19D_22 0.9900 . ?
C20B_22 O8B_22 1.294(15) . ?
C20B_22 O7B_22 1.318(15) . ?
C21B_22 C22B_22 1.493(17) . ?
C21B_22 H21C_22 0.9900 . ?
C21B_22 H21D_22 0.9900 . ?
C22B_22 N1B_22 1.514(15) . ?
C22B_22 H22C_22 0.9900 . ?
C22B_22 H22D_22 0.9900 . ?
N1B_22 C1B_22 1.528(17) . ?
C1B_22 C2B_22 1.536(17) . ?
C1B_22 H1B1_22 0.9900 . ?
C1B_22 H1B2_22 0.9900 . ?
C2B_22 O1_22 1.442(5) . ?
C2B_22 C3_22 1.505(6) . ?
C2B_22 H2B_22 1.0000 . ?
O1_22 H1_22 0.8400 . ?
C3_22 C8_22 1.3900 . ?
C3_22 C4_22 1.3900 . ?
C8_22 C7_22 1.3900 . ?
C8_22 H8_22 0.9500 . ?
C7_22 C6_22 1.3900 . ?
C7_22 H7_22 0.9500 . ?
C6_22 C5_22 1.3900 . ?
C6_22 H6_22 0.9500 . ?
C5_22 C4_22 1.3900 . ?
C5_22 H5_22 0.9500 . ?
C4_22 NA_22 1.393(11) . ?
NA_22 HA1_22 0.8800 . ?
NA_22 HA2_22 0.8800 . ?
O_23 H1_23 0.867(10) . ?
O_23 H2_23 0.865(10) . ?
OC_37 OA_41 1.57(2) . ?

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
O5_12 Gd_11 O7_12 83.20(18) . . ?
O5_12 Gd_11 O3_12 85.41(14) . . ?
O7_12 Gd_11 O3_12 143.64(13) . . ?
O5_12 Gd_11 O_13 74.45(15) . . ?
O7_12 Gd_11 O_13 72.51(14) . . ?
O3_12 Gd_11 O_13 71.18(12) . . ?
O5_12 Gd_11 N1_12 141.90(16) . . ?
O7_12 Gd_11 N1_12 74.92(16) . . ?
O3_12 Gd_11 N1_12 129.81(14) . . ?
O_13 Gd_11 N1_12 125.50(14) . . ?
O5_12 Gd_11 N4_12 73.04(17) . . ?
O7_12 Gd_11 N4_12 67.3(2) . . ?
O3_12 Gd_11 N4_12 140.35(18) . . ?
O_13 Gd_11 N4_12 130.36(19) . . ?
N1_12 Gd_11 N4_12 69.86(17) . . ?
O5_12 Gd_11 N2_12 130.29(17) . . ?
O7_12 Gd_11 N2_12 143.15(14) . . ?
O3_12 Gd_11 N2_12 65.26(11) . . ?
O_13 Gd_11 N2_12 125.39(13) . . ?
N1_12 Gd_11 N2_12 68.70(15) . . ?
N4_12 Gd_11 N2_12 104.25(19) . . ?
O5_12 Gd_11 N3_12 66.44(18) . . ?
O7_12 Gd_11 N3_12 130.88(18) . . ?
O3_12 Gd_11 N3_12 73.64(16) . . ?
O_13 Gd_11 N3_12 128.60(15) . . ?
N1_12 Gd_11 N3_12 105.77(16) . . ?
N4_12 Gd_11 N3_12 67.3(2) . . ?
N2_12 Gd_11 N3_12 67.16(15) . . ?
C12_12 O3_12 Gd_11 126.0(3) . . ?
O4_12 C12_12 O3_12 125.1(4) . . ?
O4_12 C12_12 C11_12 117.6(4) . . ?
O3_12 C12_12 C11_12 117.2(4) . . ?
N2_12 C11_12 C12_12 114.2(4) . . ?
N2_12 C11_12 H11A_12 108.7 . . ?
C12_12 C11_12 H11A_12 108.7 . . ?
N2_12 C11_12 H11B_12 108.7 . . ?
C12_12 C11_12 H11B_12 108.7 . . ?
H11A_12 C11_12 H11B_12 107.6 . . ?
C11_12 N2_12 C13_12 109.9(4) . . ?
C11_12 N2_12 C10_12 108.3(4) . . ?
C13_12 N2_12 C10_12 109.6(4) . . ?
C11_12 N2_12 Gd_11 108.7(3) . . ?
C13_12 N2_12 Gd_11 111.0(3) . . ?
C10_12 N2_12 Gd_11 109.3(3) . . ?
C9_12 C10_12 N2_12 112.9(5) . . ?
C9_12 C10_12 H10A_12 109.0 . . ?
N2_12 C10_12 H10A_12 109.0 . . ?
C9_12 C10_12 H10B_12 109.0 . . ?
N2_12 C10_12 H10B_12 109.0 . . ?
H10A_12 C10_12 H10B_12 107.8 . . ?
N1_12 C9_12 C10_12 114.8(4) . . ?
N1_12 C9_12 H9A_12 108.6 . . ?
C10_12 C9_12 H9A_12 108.6 . . ?
N1_12 C9_12 H9B_12 108.6 . . ?
C10_12 C9_12 H9B_12 108.6 . . ?
H9A_12 C9_12 H9B_12 107.5 . . ?
N2_12 C13_12 C14_12 112.1(4) . . ?
N2_12 C13_12 H13A_12 109.2 . . ?
C14_12 C13_12 H13A_12 109.2 . . ?
N2_12 C13_12 H13B_12 109.2 . . ?
C14_12 C13_12 H13B_12 109.2 . . ?
H13A_12 C13_12 H13B_12 107.9 . . ?
N3_12 C14_12 C13_12 110.5(6) . . ?
N3_12 C14_12 H14A_12 109.5 . . ?
C13_12 C14_12 H14A_12 109.5 . . ?
N3_12 C14_12 H14B_12 109.5 . . ?
C13_12 C14_12 H14B_12 109.5 . . ?
H14A_12 C14_12 H14B_12 108.1 . . ?
C15_12 N3_12 C17_12 110.3(5) . . ?
C15_12 N3_12 C14_12 108.7(6) . . ?
C17_12 N3_12 C14_12 109.6(6) . . ?
C15_12 N3_12 Gd_11 105.3(4) . . ?
C17_12 N3_12 Gd_11 111.9(5) . . ?
C14_12 N3_12 Gd_11 111.0(3) . . ?
N3_12 C15_12 C16_12 111.1(7) . . ?
N3_12 C15_12 H15A_12 109.4 . . ?
C16_12 C15_12 H15A_12 109.4 . . ?
N3_12 C15_12 H15B_12 109.4 . . ?
C16_12 C15_12 H15B_12 109.4 . . ?
H15A_12 C15_12 H15B_12 108.0 . . ?
O5_12 C16_12 O6_12 123.7(8) . . ?
O5_12 C16_12 C15_12 119.7(5) . . ?
O6_12 C16_12 C15_12 116.5(7) . . ?
C16_12 O5_12 Gd_11 124.4(5) . . ?
C18_12 C17_12 N3_12 113.6(7) . . ?
C18_12 C17_12 H17A_12 108.8 . . ?
N3_12 C17_12 H17A_12 108.8 . . ?
C18_12 C17_12 H17B_12 108.8 . . ?
N3_12 C17_12 H17B_12 108.8 . . ?
H17A_12 C17_12 H17B_12 107.7 . . ?
C17_12 C18_12 N4_12 113.0(6) . . ?
C17_12 C18_12 H18A_12 109.0 . . ?
N4_12 C18_12 H18A_12 109.0 . . ?
C17_12 C18_12 H18B_12 109.0 . . ?
N4_12 C18_12 H18B_12 109.0 . . ?
H18A_12 C18_12 H18B_12 107.8 . . ?
C21_12 N4_12 C19_12 111.3(7) . . ?
C21_12 N4_12 C18_12 107.9(6) . . ?
C19_12 N4_12 C18_12 111.1(6) . . ?
C21_12 N4_12 Gd_11 108.2(4) . . ?
C19_12 N4_12 Gd_11 107.4(4) . . ?
C18_12 N4_12 Gd_11 110.9(4) . . ?
N4_12 C19_12 C20_12 114.7(6) . . ?
N4_12 C19_12 H19A_12 108.6 . . ?
C20_12 C19_12 H19A_12 108.6 . . ?
N4_12 C19_12 H19B_12 108.6 . . ?
C20_12 C19_12 H19B_12 108.6 . . ?
H19A_12 C19_12 H19B_12 107.6 . . ?
O8_12 C20_12 O7_12 124.8(9) . . ?
O8_12 C20_12 C19_12 118.5(7) . . ?
O7_12 C20_12 C19_12 116.6(7) . . ?
C20_12 O7_12 Gd_11 126.2(6) . . ?
N4_12 C21_12 C22_12 112.8(6) . . ?
N4_12 C21_12 H21A_12 109.0 . . ?
C22_12 C21_12 H21A_12 109.0 . . ?
N4_12 C21_12 H21B_12 109.0 . . ?
C22_12 C21_12 H21B_12 109.0 . . ?
H21A_12 C21_12 H21B_12 107.8 . . ?
C21_12 C22_12 N1_12 111.1(5) . . ?
C21_12 C22_12 H22A_12 109.4 . . ?
N1_12 C22_12 H22A_12 109.4 . . ?
C21_12 C22_12 H22B_12 109.4 . . ?
N1_12 C22_12 H22B_12 109.4 . . ?
H22A_12 C22_12 H22B_12 108.0 . . ?
C9_12 N1_12 C1_12 112.3(5) . . ?
C9_12 N1_12 C22_12 108.8(5) . . ?
C1_12 N1_12 C22_12 106.8(5) . . ?
C9_12 N1_12 Gd_11 112.6(3) . . ?
C1_12 N1_12 Gd_11 107.7(3) . . ?
C22_12 N1_12 Gd_11 108.4(3) . . ?
N1_12 C1_12 C2_12 114.5(4) . . ?
N1_12 C1_12 H1A_12 108.6 . . ?
C2_12 C1_12 H1A_12 108.6 . . ?
N1_12 C1_12 H1B_12 108.6 . . ?
C2_12 C1_12 H1B_12 108.6 . . ?
H1A_12 C1_12 H1B_12 107.6 . . ?
O1_12 C2_12 C1_12 105.7(4) . . ?
O1_12 C2_12 C3_12 114.0(4) . . ?
C1_12 C2_12 C3_12 108.2(4) . . ?
O1_12 C2_12 H2_12 109.6 . . ?
C1_12 C2_12 H2_12 109.6 . . ?
C3_12 C2_12 H2_12 109.6 . . ?
C2_12 O1_12 H1_12 109.5 . . ?
C8_12 C3_12 C4_12 120.0 . . ?
C8_12 C3_12 C2_12 114.8(3) . . ?
C4_12 C3_12 C2_12 124.2(3) . . ?
C7_12 C8_12 C3_12 120.0 . . ?
C7_12 C8_12 H8_12 120.0 . . ?
C3_12 C8_12 H8_12 120.0 . . ?
C6_12 C7_12 C8_12 120.0 . . ?
C6_12 C7_12 H7_12 120.0 . . ?
C8_12 C7_12 H7_12 120.0 . . ?
C7_12 C6_12 C5_12 120.0 . . ?
C7_12 C6_12 H6_12 120.0 . . ?
C5_12 C6_12 H6_12 120.0 . . ?
C4_12 C5_12 C6_12 120.0 . . ?
C4_12 C5_12 H5_12 120.0 . . ?
C6_12 C5_12 H5_12 120.0 . . ?
NA_12 C4_12 C5_12 116.4(4) . . ?
NA_12 C4_12 C3_12 123.6(4) . . ?
C5_12 C4_12 C3_12 120.0 . . ?
C4_12 NA_12 HA1_12 120.0 . . ?
C4_12 NA_12 HA2_12 120.0 . . ?
HA1_12 NA_12 HA2_12 120.0 . . ?
Gd_11 O_13 H1_13 133(5) . . ?
Gd_11 O_13 H2_13 105(5) . . ?
H1_13 O_13 H2_13 109.4(17) . . ?
O7B_22 Gd_21 O5B_22 84.17(13) . . ?
O7A_22 Gd_21 O5A_22 84.17(13) . . ?
O7A_22 Gd_21 O3A_22 140.12(12) . . ?
O5A_22 Gd_21 O3A_22 81.30(12) . . ?
O7B_22 Gd_21 O3B_22 140.12(12) . . ?
O5B_22 Gd_21 O3B_22 81.30(12) . . ?
O7B_22 Gd_21 O_23 71.31(11) . . ?
O7A_22 Gd_21 O_23 71.31(11) . . ?
O5B_22 Gd_21 O_23 73.30(13) . . ?
O5A_22 Gd_21 O_23 73.30(13) . . ?
O3A_22 Gd_21 O_23 68.98(10) . . ?
O3B_22 Gd_21 O_23 68.98(10) . . ?
O7B_22 Gd_21 N4B_22 69.9(4) . . ?
O5B_22 Gd_21 N4B_22 80.6(4) . . ?
O3B_22 Gd_21 N4B_22 142.2(4) . . ?
O_23 Gd_21 N4B_22 134.9(4) . . ?
O7A_22 Gd_21 N1A_22 87.4(2) . . ?
O5A_22 Gd_21 N1A_22 150.80(19) . . ?
O3A_22 Gd_21 N1A_22 121.25(19) . . ?
O_23 Gd_21 N1A_22 129.70(19) . . ?
O7B_22 Gd_21 N3B_22 132.7(4) . . ?
O5B_22 Gd_21 N3B_22 68.7(4) . . ?
O3B_22 Gd_21 N3B_22 74.6(4) . . ?
O_23 Gd_21 N3B_22 130.3(3) . . ?
N4B_22 Gd_21 N3B_22 67.9(5) . . ?
O7A_22 Gd_21 N4A_22 63.3(2) . . ?
O5A_22 Gd_21 N4A_22 83.6(2) . . ?
O3A_22 Gd_21 N4A_22 149.6(2) . . ?
O_23 Gd_21 N4A_22 130.6(2) . . ?
N1A_22 Gd_21 N4A_22 67.7(2) . . ?
O7A_22 Gd_21 N2A_22 153.53(15) . . ?
O5A_22 Gd_21 N2A_22 117.30(16) . . ?
O3A_22 Gd_21 N2A_22 63.08(13) . . ?
O_23 Gd_21 N2A_22 127.51(13) . . ?
N1A_22 Gd_21 N2A_22 66.3(2) . . ?
N4A_22 Gd_21 N2A_22 101.9(2) . . ?
C12A_22 O3A_22 Gd_21 124.0(4) . . ?
O4A_22 C12A_22 O3A_22 125.3(6) . . ?
O4A_22 C12A_22 C11A_22 119.3(6) . . ?
O3A_22 C12A_22 C11A_22 115.3(6) . . ?
N2A_22 C11A_22 C12A_22 111.1(7) . . ?
N2A_22 C11A_22 H11A_22 109.4 . . ?
C12A_22 C11A_22 H11A_22 109.4 . . ?
N2A_22 C11A_22 H11B_22 109.4 . . ?
C12A_22 C11A_22 H11B_22 109.4 . . ?
H11A_22 C11A_22 H11B_22 108.0 . . ?
C11A_22 N2A_22 C13A_22 106.3(5) . . ?
C11A_22 N2A_22 C10A_22 111.1(6) . . ?
C13A_22 N2A_22 C10A_22 106.6(5) . . ?
C11A_22 N2A_22 Gd_21 104.2(4) . . ?
C13A_22 N2A_22 Gd_21 115.1(5) . . ?
C10A_22 N2A_22 Gd_21 113.4(3) . . ?
N2A_22 C10A_22 C9A_22 112.1(5) . . ?
N2A_22 C10A_22 H10A_22 109.2 . . ?
C9A_22 C10A_22 H10A_22 109.2 . . ?
N2A_22 C10A_22 H10B_22 109.2 . . ?
C9A_22 C10A_22 H10B_22 109.2 . . ?
H10A_22 C10A_22 H10B_22 107.9 . . ?
N1A_22 C9A_22 C10A_22 111.8(7) . . ?
N1A_22 C9A_22 H9A_22 109.3 . . ?
C10A_22 C9A_22 H9A_22 109.3 . . ?
N1A_22 C9A_22 H9B_22 109.3 . . ?
C10A_22 C9A_22 H9B_22 109.3 . . ?
H9A_22 C9A_22 H9B_22 107.9 . . ?
N2A_22 C13A_22 C14A_22 109.4(6) . . ?
N2A_22 C13A_22 H13A_22 109.8 . . ?
C14A_22 C13A_22 H13A_22 109.8 . . ?
N2A_22 C13A_22 H13B_22 109.8 . . ?
C14A_22 C13A_22 H13B_22 109.8 . . ?
H13A_22 C13A_22 H13B_22 108.2 . . ?
N3A_22 C14A_22 C13A_22 114.3(6) . . ?
N3A_22 C14A_22 H14A_22 108.7 . . ?
C13A_22 C14A_22 H14A_22 108.7 . . ?
N3A_22 C14A_22 H14B_22 108.7 . . ?
C13A_22 C14A_22 H14B_22 108.7 . . ?
H14A_22 C14A_22 H14B_22 107.6 . . ?
C17A_22 N3A_22 C15A_22 109.4(8) . . ?
C17A_22 N3A_22 C14A_22 111.5(6) . . ?
C15A_22 N3A_22 C14A_22 108.3(6) . . ?
C17A_22 N3A_22 Gd_21 110.7(4) . . ?
C15A_22 N3A_22 Gd_21 105.9(6) . . ?
C14A_22 N3A_22 Gd_21 110.9(5) . . ?
N3A_22 C15A_22 C16A_22 109.0(7) . . ?
N3A_22 C15A_22 H15A_22 109.9 . . ?
C16A_22 C15A_22 H15A_22 109.9 . . ?
N3A_22 C15A_22 H15B_22 109.9 . . ?
C16A_22 C15A_22 H15B_22 109.9 . . ?
H15A_22 C15A_22 H15B_22 108.3 . . ?
O6A_22 C16A_22 O5A_22 128.1(11) . . ?
O6A_22 C16A_22 C15A_22 114.8(9) . . ?
O5A_22 C16A_22 C15A_22 116.2(8) . . ?
C16A_22 O5A_22 Gd_21 121.5(7) . . ?
N3A_22 C17A_22 C18A_22 112.4(7) . . ?
N3A_22 C17A_22 H17A_22 109.1 . . ?
C18A_22 C17A_22 H17A_22 109.1 . . ?
N3A_22 C17A_22 H17B_22 109.1 . . ?
C18A_22 C17A_22 H17B_22 109.1 . . ?
H17A_22 C17A_22 H17B_22 107.9 . . ?
N4A_22 C18A_22 C17A_22 110.4(6) . . ?
N4A_22 C18A_22 H18A_22 109.6 . . ?
C17A_22 C18A_22 H18A_22 109.6 . . ?
N4A_22 C18A_22 H18B_22 109.6 . . ?
C17A_22 C18A_22 H18B_22 109.6 . . ?
H18A_22 C18A_22 H18B_22 108.1 . . ?
C21A_22 N4A_22 C18A_22 109.3(7) . . ?
C21A_22 N4A_22 C19A_22 110.7(8) . . ?
C18A_22 N4A_22 C19A_22 106.7(7) . . ?
C21A_22 N4A_22 Gd_21 110.3(5) . . ?
C18A_22 N4A_22 Gd_21 115.8(5) . . ?
C19A_22 N4A_22 Gd_21 103.8(6) . . ?
C20A_22 C19A_22 N4A_22 107.4(8) . . ?
C20A_22 C19A_22 H19A_22 110.2 . . ?
N4A_22 C19A_22 H19A_22 110.2 . . ?
C20A_22 C19A_22 H19B_22 110.2 . . ?
N4A_22 C19A_22 H19B_22 110.2 . . ?
H19A_22 C19A_22 H19B_22 108.5 . . ?
O8A_22 C20A_22 O7A_22 123.8(7) . . ?
O8A_22 C20A_22 C19A_22 117.8(7) . . ?
O7A_22 C20A_22 C19A_22 117.8(7) . . ?
C20A_22 O7A_22 Gd_21 123.0(4) . . ?
N4A_22 C21A_22 C22A_22 111.2(5) . . ?
N4A_22 C21A_22 H21A_22 109.4 . . ?
C22A_22 C21A_22 H21A_22 109.4 . . ?
N4A_22 C21A_22 H21B_22 109.4 . . ?
C22A_22 C21A_22 H21B_22 109.4 . . ?
H21A_22 C21A_22 H21B_22 108.0 . . ?
N1A_22 C22A_22 C21A_22 112.9(6) . . ?
N1A_22 C22A_22 H22A_22 109.0 . . ?
C21A_22 C22A_22 H22A_22 109.0 . . ?
N1A_22 C22A_22 H22B_22 109.0 . . ?
C21A_22 C22A_22 H22B_22 109.0 . . ?
H22A_22 C22A_22 H22B_22 107.8 . . ?
C9A_22 N1A_22 C22A_22 109.7(7) . . ?
C9A_22 N1A_22 C1A_22 110.9(7) . . ?
C22A_22 N1A_22 C1A_22 106.8(6) . . ?
C9A_22 N1A_22 Gd_21 113.1(5) . . ?
C22A_22 N1A_22 Gd_21 112.1(5) . . ?
C1A_22 N1A_22 Gd_21 104.0(6) . . ?
N1A_22 C1A_22 C2A_22 111.3(7) . . ?
N1A_22 C1A_22 H1A_22 109.4 . . ?
C2A_22 C1A_22 H1A_22 109.4 . . ?
N1A_22 C1A_22 H1B_22 109.4 . . ?
C2A_22 C1A_22 H1B_22 109.4 . . ?
H1A_22 C1A_22 H1B_22 108.0 . . ?
O1_22 C2A_22 C3_22 113.3(4) . . ?
O1_22 C2A_22 C1A_22 103.8(6) . . ?
C3_22 C2A_22 C1A_22 111.6(5) . . ?
O1_22 C2A_22 H2A_22 109.3 . . ?
C3_22 C2A_22 H2A_22 109.3 . . ?
C1A_22 C2A_22 H2A_22 109.3 . . ?
C12B_22 O3B_22 Gd_21 122.8(7) . . ?
O4B_22 C12B_22 O3B_22 125.1(13) . . ?
O4B_22 C12B_22 C11B_22 115.1(12) . . ?
O3B_22 C12B_22 C11B_22 119.8(12) . . ?
N2B_22 C11B_22 C12B_22 115.0(15) . . ?
N2B_22 C11B_22 H11C_22 108.5 . . ?
C12B_22 C11B_22 H11C_22 108.5 . . ?
N2B_22 C11B_22 H11D_22 108.5 . . ?
C12B_22 C11B_22 H11D_22 108.5 . . ?
H11C_22 C11B_22 H11D_22 107.5 . . ?
C11B_22 N2B_22 C13B_22 111.9(14) . . ?
C11B_22 N2B_22 C10B_22 107.8(14) . . ?
C13B_22 N2B_22 C10B_22 104.1(14) . . ?
C11B_22 N2B_22 Gd_21 107.5(11) . . ?
C13B_22 N2B_22 Gd_21 112.5(11) . . ?
C10B_22 N2B_22 Gd_21 112.9(10) . . ?
C9B_22 C10B_22 N2B_22 113.0(15) . . ?
C9B_22 C10B_22 H10C_22 109.0 . . ?
N2B_22 C10B_22 H10C_22 109.0 . . ?
C9B_22 C10B_22 H10D_22 109.0 . . ?
N2B_22 C10B_22 H10D_22 109.0 . . ?
H10C_22 C10B_22 H10D_22 107.8 . . ?
N1B_22 C9B_22 C10B_22 112.4(15) . . ?
N1B_22 C9B_22 H9B1_22 109.1 . . ?
C10B_22 C9B_22 H9B1_22 109.1 . . ?
N1B_22 C9B_22 H9B2_22 109.1 . . ?
C10B_22 C9B_22 H9B2_22 109.1 . . ?
H9B1_22 C9B_22 H9B2_22 107.9 . . ?
N2B_22 C13B_22 C14B_22 104.2(16) . . ?
N2B_22 C13B_22 H13C_22 110.9 . . ?
C14B_22 C13B_22 H13C_22 110.9 . . ?
N2B_22 C13B_22 H13D_22 110.9 . . ?
C14B_22 C13B_22 H13D_22 110.9 . . ?
H13C_22 C13B_22 H13D_22 108.9 . . ?
N3B_22 C14B_22 C13B_22 114.8(15) . . ?
N3B_22 C14B_22 H14C_22 108.6 . . ?
C13B_22 C14B_22 H14C_22 108.6 . . ?
N3B_22 C14B_22 H14D_22 108.6 . . ?
C13B_22 C14B_22 H14D_22 108.6 . . ?
H14C_22 C14B_22 H14D_22 107.5 . . ?
C17B_22 N3B_22 C15B_22 115.5(19) . . ?
C17B_22 N3B_22 C14B_22 108.0(16) . . ?
C15B_22 N3B_22 C14B_22 108.4(15) . . ?
C17B_22 N3B_22 Gd_21 115.6(10) . . ?
C15B_22 N3B_22 Gd_21 102.7(12) . . ?
C14B_22 N3B_22 Gd_21 105.9(12) . . ?
N3B_22 C15B_22 C16B_22 119.9(15) . . ?
N3B_22 C15B_22 H15C_22 107.4 . . ?
C16B_22 C15B_22 H15C_22 107.4 . . ?
N3B_22 C15B_22 H15D_22 107.4 . . ?
C16B_22 C15B_22 H15D_22 107.4 . . ?
H15C_22 C15B_22 H15D_22 106.9 . . ?
O6B_22 C16B_22 O5B_22 121.5(13) . . ?
O6B_22 C16B_22 C15B_22 120.3(12) . . ?
O5B_22 C16B_22 C15B_22 114.9(14) . . ?
C16B_22 O5B_22 Gd_21 121.8(9) . . ?
N3B_22 C17B_22 C18B_22 108.1(17) . . ?
N3B_22 C17B_22 H17C_22 110.1 . . ?
C18B_22 C17B_22 H17C_22 110.1 . . ?
N3B_22 C17B_22 H17D_22 110.1 . . ?
C18B_22 C17B_22 H17D_22 110.1 . . ?
H17C_22 C17B_22 H17D_22 108.4 . . ?
N4B_22 C18B_22 C17B_22 116.3(15) . . ?
N4B_22 C18B_22 H18C_22 108.2 . . ?
C17B_22 C18B_22 H18C_22 108.2 . . ?
N4B_22 C18B_22 H18D_22 108.2 . . ?
C17B_22 C18B_22 H18D_22 108.2 . . ?
H18C_22 C18B_22 H18D_22 107.4 . . ?
C21B_22 N4B_22 C18B_22 104.3(15) . . ?
C21B_22 N4B_22 C19B_22 114.5(18) . . ?
C18B_22 N4B_22 C19B_22 113.6(15) . . ?
C21B_22 N4B_22 Gd_21 111.4(11) . . ?
C18B_22 N4B_22 Gd_21 108.1(12) . . ?
C19B_22 N4B_22 Gd_21 104.9(11) . . ?
C20B_22 C19B_22 N4B_22 118.8(15) . . ?
C20B_22 C19B_22 H19C_22 107.6 . . ?
N4B_22 C19B_22 H19C_22 107.6 . . ?
C20B_22 C19B_22 H19D_22 107.6 . . ?
N4B_22 C19B_22 H19D_22 107.6 . . ?
H19C_22 C19B_22 H19D_22 107.0 . . ?
O8B_22 C20B_22 O7B_22 116.9(13) . . ?
O8B_22 C20B_22 C19B_22 121.9(14) . . ?
O7B_22 C20B_22 C19B_22 115.8(14) . . ?
C20B_22 O7B_22 Gd_21 123.8(8) . . ?
N4B_22 C21B_22 C22B_22 109.2(17) . . ?
N4B_22 C21B_22 H21C_22 109.8 . . ?
C22B_22 C21B_22 H21C_22 109.8 . . ?
N4B_22 C21B_22 H21D_22 109.8 . . ?
C22B_22 C21B_22 H21D_22 109.8 . . ?
H21C_22 C21B_22 H21D_22 108.3 . . ?
C21B_22 C22B_22 N1B_22 109.0(13) . . ?
C21B_22 C22B_22 H22C_22 109.9 . . ?
N1B_22 C22B_22 H22C_22 109.9 . . ?
C21B_22 C22B_22 H22D_22 109.9 . . ?
N1B_22 C22B_22 H22D_22 109.9 . . ?
H22C_22 C22B_22 H22D_22 108.3 . . ?
C9B_22 N1B_22 C22B_22 111.6(16) . . ?
C9B_22 N1B_22 C1B_22 111(2) . . ?
C22B_22 N1B_22 C1B_22 101.3(12) . . ?
C9B_22 N1B_22 Gd_21 117.8(10) . . ?
C22B_22 N1B_22 Gd_21 108.5(10) . . ?
C1B_22 N1B_22 Gd_21 106(2) . . ?
N1B_22 C1B_22 C2B_22 107.8(15) . . ?
N1B_22 C1B_22 H1B1_22 110.2 . . ?
C2B_22 C1B_22 H1B1_22 110.2 . . ?
N1B_22 C1B_22 H1B2_22 110.2 . . ?
C2B_22 C1B_22 H1B2_22 110.2 . . ?
H1B1_22 C1B_22 H1B2_22 108.5 . . ?
O1_22 C2B_22 C3_22 113.3(4) . . ?
O1_22 C2B_22 C1B_22 106.7(17) . . ?
C3_22 C2B_22 C1B_22 101.2(9) . . ?
O1_22 C2B_22 H2B_22 111.7 . . ?
C3_22 C2B_22 H2B_22 111.7 . . ?
C1B_22 C2B_22 H2B_22 111.7 . . ?
C2A_22 O1_22 H1_22 109.5 . . ?
C8_22 C3_22 C4_22 120.0 . . ?
C8_22 C3_22 C2B_22 119.2(3) . . ?
C4_22 C3_22 C2B_22 120.7(3) . . ?
C8_22 C3_22 C2A_22 119.2(3) . . ?
C4_22 C3_22 C2A_22 120.7(3) . . ?
C7_22 C8_22 C3_22 120.0 . . ?
C7_22 C8_22 H8_22 120.0 . . ?
C3_22 C8_22 H8_22 120.0 . . ?
C8_22 C7_22 C6_22 120.0 . . ?
C8_22 C7_22 H7_22 120.0 . . ?
C6_22 C7_22 H7_22 120.0 . . ?
C5_22 C6_22 C7_22 120.0 . . ?
C5_22 C6_22 H6_22 120.0 . . ?
C7_22 C6_22 H6_22 120.0 . . ?
C4_22 C5_22 C6_22 120.0 . . ?
C4_22 C5_22 H5_22 120.0 . . ?
C6_22 C5_22 H5_22 120.0 . . ?
C5_22 C4_22 C3_22 120.0 . . ?
C5_22 C4_22 NA_22 119.6(4) . . ?
C3_22 C4_22 NA_22 120.3(4) . . ?
C4_22 NA_22 HA1_22 120.0 . . ?
C4_22 NA_22 HA2_22 120.0 . . ?
HA1_22 NA_22 HA2_22 120.0 . . ?
Gd_21 O_23 H1_23 105(5) . . ?
Gd_21 O_23 H2_23 107(5) . . ?
H1_23 O_23 H2_23 110.2(17) . . ?

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
Gd_11 O3_12 C12_12 O4_12 172.0(3) . . . . ?
Gd_11 O3_12 C12_12 C11_12 -4.8(5) . . . . ?
O4_12 C12_12 C11_12 N2_12 162.2(4) . . . . ?
O3_12 C12_12 C11_12 N2_12 -20.8(5) . . . . ?
C12_12 C11_12 N2_12 C13_12 -90.4(5) . . . . ?
C12_12 C11_12 N2_12 C10_12 149.9(4) . . . . ?
C12_12 C11_12 N2_12 Gd_11 31.3(4) . . . . ?
C11_12 N2_12 C10_12 C9_12 -161.7(5) . . . . ?
C13_12 N2_12 C10_12 C9_12 78.4(6) . . . . ?
Gd_11 N2_12 C10_12 C9_12 -43.5(5) . . . . ?
N2_12 C10_12 C9_12 N1_12 55.5(7) . . . . ?
C11_12 N2_12 C13_12 C14_12 74.4(7) . . . . ?
C10_12 N2_12 C13_12 C14_12 -166.7(6) . . . . ?
Gd_11 N2_12 C13_12 C14_12 -45.9(7) . . . . ?
N2_12 C13_12 C14_12 N3_12 62.3(7) . . . . ?
C13_12 C14_12 N3_12 C15_12 -159.6(5) . . . . ?
C13_12 C14_12 N3_12 C17_12 79.8(6) . . . . ?
C13_12 C14_12 N3_12 Gd_11 -44.3(5) . . . . ?
C17_12 N3_12 C15_12 C16_12 -85.1(7) . . . . ?
C14_12 N3_12 C15_12 C16_12 154.7(5) . . . . ?
Gd_11 N3_12 C15_12 C16_12 35.7(6) . . . . ?
N3_12 C15_12 C16_12 O5_12 -22.8(8) . . . . ?
N3_12 C15_12 C16_12 O6_12 160.2(6) . . . . ?
O6_12 C16_12 O5_12 Gd_11 167.8(5) . . . . ?
C15_12 C16_12 O5_12 Gd_11 -9.0(8) . . . . ?
C15_12 N3_12 C17_12 C18_12 78.7(8) . . . . ?
C14_12 N3_12 C17_12 C18_12 -161.7(6) . . . . ?
Gd_11 N3_12 C17_12 C18_12 -38.1(7) . . . . ?
N3_12 C17_12 C18_12 N4_12 57.0(8) . . . . ?
C17_12 C18_12 N4_12 C21_12 73.6(8) . . . . ?
C17_12 C18_12 N4_12 C19_12 -164.1(6) . . . . ?
C17_12 C18_12 N4_12 Gd_11 -44.7(7) . . . . ?
C21_12 N4_12 C19_12 C20_12 -88.8(7) . . . . ?
C18_12 N4_12 C19_12 C20_12 151.0(6) . . . . ?
Gd_11 N4_12 C19_12 C20_12 29.5(7) . . . . ?
N4_12 C19_12 C20_12 O8_12 162.1(7) . . . . ?
N4_12 C19_12 C20_12 O7_12 -20.6(9) . . . . ?
O8_12 C20_12 O7_12 Gd_11 173.6(6) . . . . ?
C19_12 C20_12 O7_12 Gd_11 -3.5(9) . . . . ?
C19_12 N4_12 C21_12 C22_12 70.2(8) . . . . ?
C18_12 N4_12 C21_12 C22_12 -167.7(7) . . . . ?
Gd_11 N4_12 C21_12 C22_12 -47.6(8) . . . . ?
N4_12 C21_12 C22_12 N1_12 65.0(9) . . . . ?
C10_12 C9_12 N1_12 C1_12 86.1(6) . . . . ?
C10_12 C9_12 N1_12 C22_12 -155.9(5) . . . . ?
C10_12 C9_12 N1_12 Gd_11 -35.7(6) . . . . ?
C21_12 C22_12 N1_12 C9_12 79.0(7) . . . . ?
C21_12 C22_12 N1_12 C1_12 -159.5(6) . . . . ?
C21_12 C22_12 N1_12 Gd_11 -43.7(7) . . . . ?
C9_12 N1_12 C1_12 C2_12 -72.6(6) . . . . ?
C22_12 N1_12 C1_12 C2_12 168.2(5) . . . . ?
Gd_11 N1_12 C1_12 C2_12 51.9(6) . . . . ?
N1_12 C1_12 C2_12 O1_12 -45.1(6) . . . . ?
N1_12 C1_12 C2_12 C3_12 -167.6(5) . . . . ?
O1_12 C2_12 C3_12 C8_12 147.3(4) . . . . ?
C1_12 C2_12 C3_12 C8_12 -95.4(4) . . . . ?
O1_12 C2_12 C3_12 C4_12 -44.5(5) . . . . ?
C1_12 C2_12 C3_12 C4_12 72.8(5) . . . . ?
C4_12 C3_12 C8_12 C7_12 0.0 . . . . ?
C2_12 C3_12 C8_12 C7_12 168.7(4) . . . . ?
C3_12 C8_12 C7_12 C6_12 0.0 . . . . ?
C8_12 C7_12 C6_12 C5_12 0.0 . . . . ?
C7_12 C6_12 C5_12 C4_12 0.0 . . . . ?
C6_12 C5_12 C4_12 NA_12 179.6(5) . . . . ?
C6_12 C5_12 C4_12 C3_12 0.0 . . . . ?
C8_12 C3_12 C4_12 NA_12 -179.6(6) . . . . ?
C2_12 C3_12 C4_12 NA_12 12.8(6) . . . . ?
C8_12 C3_12 C4_12 C5_12 0.0 . . . . ?
C2_12 C3_12 C4_12 C5_12 -167.6(4) . . . . ?
Gd_21 O3A_22 C12A_22 O4A_22 164.2(3) . . . . ?
Gd_21 O3A_22 C12A_22 C11A_22 -15.7(3) . . . . ?
O4A_22 C12A_22 C11A_22 N2A_22 154.2(5) . . . . ?
O3A_22 C12A_22 C11A_22 N2A_22 -25.9(5) . . . . ?
C12A_22 C11A_22 N2A_22 C13A_22 -75.7(7) . . . . ?
C12A_22 C11A_22 N2A_22 C10A_22 168.7(4) . . . . ?
C12A_22 C11A_22 N2A_22 Gd_21 46.3(6) . . . . ?
C11A_22 N2A_22 C10A_22 C9A_22 -79.8(7) . . . . ?
C13A_22 N2A_22 C10A_22 C9A_22 164.8(6) . . . . ?
Gd_21 N2A_22 C10A_22 C9A_22 37.1(7) . . . . ?
N2A_22 C10A_22 C9A_22 N1A_22 -55.9(8) . . . . ?
C11A_22 N2A_22 C13A_22 C14A_22 158.6(6) . . . . ?
C10A_22 N2A_22 C13A_22 C14A_22 -82.8(7) . . . . ?
Gd_21 N2A_22 C13A_22 C14A_22 43.9(7) . . . . ?
N2A_22 C13A_22 C14A_22 N3A_22 -57.1(9) . . . . ?
C13A_22 C14A_22 N3A_22 C17A_22 163.7(6) . . . . ?
C13A_22 C14A_22 N3A_22 C15A_22 -75.9(9) . . . . ?
C13A_22 C14A_22 N3A_22 Gd_21 39.9(7) . . . . ?
C17A_22 N3A_22 C15A_22 C16A_22 -81.2(12) . . . . ?
C14A_22 N3A_22 C15A_22 C16A_22 157.0(10) . . . . ?
Gd_21 N3A_22 C15A_22 C16A_22 38.0(11) . . . . ?
N3A_22 C15A_22 C16A_22 O6A_22 163.1(12) . . . . ?
N3A_22 C15A_22 C16A_22 O5A_22 -6.4(18) . . . . ?
O6A_22 C16A_22 O5A_22 Gd_21 151.8(14) . . . . ?
C15A_22 C16A_22 O5A_22 Gd_21 -40.3(18) . . . . ?
C15A_22 N3A_22 C17A_22 C18A_22 163.9(7) . . . . ?
C14A_22 N3A_22 C17A_22 C18A_22 -76.3(8) . . . . ?
Gd_21 N3A_22 C17A_22 C18A_22 47.7(8) . . . . ?
N3A_22 C17A_22 C18A_22 N4A_22 -58.4(10) . . . . ?
C17A_22 C18A_22 N4A_22 C21A_22 163.2(7) . . . . ?
C17A_22 C18A_22 N4A_22 C19A_22 -77.0(10) . . . . ?
C17A_22 C18A_22 N4A_22 Gd_21 37.9(9) . . . . ?
C21A_22 N4A_22 C19A_22 C20A_22 -71.4(11) . . . . ?
C18A_22 N4A_22 C19A_22 C20A_22 169.7(9) . . . . ?
Gd_21 N4A_22 C19A_22 C20A_22 46.9(10) . . . . ?
N4A_22 C19A_22 C20A_22 O8A_22 146.3(10) . . . . ?
N4A_22 C19A_22 C20A_22 O7A_22 -25.4(15) . . . . ?
O8A_22 C20A_22 O7A_22 Gd_21 171.4(8) . . . . ?
C19A_22 C20A_22 O7A_22 Gd_21 -17.4(14) . . . . ?
C18A_22 N4A_22 C21A_22 C22A_22 -80.4(7) . . . . ?
C19A_22 N4A_22 C21A_22 C22A_22 162.3(6) . . . . ?
Gd_21 N4A_22 C21A_22 C22A_22 48.0(6) . . . . ?
N4A_22 C21A_22 C22A_22 N1A_22 -59.2(7) . . . . ?
C10A_22 C9A_22 N1A_22 C22A_22 -80.2(7) . . . . ?
C10A_22 C9A_22 N1A_22 C1A_22 162.1(6) . . . . ?
C10A_22 C9A_22 N1A_22 Gd_21 45.8(7) . . . . ?
C21A_22 C22A_22 N1A_22 C9A_22 164.1(6) . . . . ?
C21A_22 C22A_22 N1A_22 C1A_22 -75.6(8) . . . . ?
C21A_22 C22A_22 N1A_22 Gd_21 37.6(6) . . . . ?
C9A_22 N1A_22 C1A_22 C2A_22 -61.0(10) . . . . ?
C22A_22 N1A_22 C1A_22 C2A_22 179.5(7) . . . . ?
Gd_21 N1A_22 C1A_22 C2A_22 60.8(8) . . . . ?
N1A_22 C1A_22 C2A_22 O1_22 -43.5(9) . . . . ?
N1A_22 C1A_22 C2A_22 C3_22 -165.9(7) . . . . ?
Gd_21 O3B_22 C12B_22 O4B_22 170.0(4) . . . . ?
Gd_21 O3B_22 C12B_22 C11B_22 -10.0(5) . . . . ?
O4B_22 C12B_22 C11B_22 N2B_22 163.5(14) . . . . ?
O3B_22 C12B_22 C11B_22 N2B_22 -16.5(14) . . . . ?
C12B_22 C11B_22 N2B_22 C13B_22 -94.8(16) . . . . ?
C12B_22 C11B_22 N2B_22 C10B_22 151.3(14) . . . . ?
C12B_22 C11B_22 N2B_22 Gd_21 29.3(16) . . . . ?
C11B_22 N2B_22 C10B_22 C9B_22 -163.0(18) . . . . ?
C13B_22 N2B_22 C10B_22 C9B_22 78(2) . . . . ?
Gd_21 N2B_22 C10B_22 C9B_22 -44(2) . . . . ?
N2B_22 C10B_22 C9B_22 N1B_22 50(2) . . . . ?
C11B_22 N2B_22 C13B_22 C14B_22 74.7(18) . . . . ?
C10B_22 N2B_22 C13B_22 C14B_22 -169.1(14) . . . . ?
Gd_21 N2B_22 C13B_22 C14B_22 -46.5(15) . . . . ?
N2B_22 C13B_22 C14B_22 N3B_22 68(2) . . . . ?
C13B_22 C14B_22 N3B_22 C17B_22 74(2) . . . . ?
C13B_22 C14B_22 N3B_22 C15B_22 -160(2) . . . . ?
C13B_22 C14B_22 N3B_22 Gd_21 -50(2) . . . . ?
C17B_22 N3B_22 C15B_22 C16B_22 -93(3) . . . . ?
C14B_22 N3B_22 C15B_22 C16B_22 145(3) . . . . ?
Gd_21 N3B_22 C15B_22 C16B_22 33(3) . . . . ?
N3B_22 C15B_22 C16B_22 O6B_22 -177(3) . . . . ?
N3B_22 C15B_22 C16B_22 O5B_22 -17(4) . . . . ?
O6B_22 C16B_22 O5B_22 Gd_21 144.2(19) . . . . ?
C15B_22 C16B_22 O5B_22 Gd_21 -15(3) . . . . ?
C15B_22 N3B_22 C17B_22 C18B_22 83(2) . . . . ?
C14B_22 N3B_22 C17B_22 C18B_22 -155.3(18) . . . . ?
Gd_21 N3B_22 C17B_22 C18B_22 -37(2) . . . . ?
N3B_22 C17B_22 C18B_22 N4B_22 58(3) . . . . ?
C17B_22 C18B_22 N4B_22 C21B_22 72(2) . . . . ?
C17B_22 C18B_22 N4B_22 C19B_22 -162(2) . . . . ?
C17B_22 C18B_22 N4B_22 Gd_21 -46(2) . . . . ?
C21B_22 N4B_22 C19B_22 C20B_22 -94(3) . . . . ?
C18B_22 N4B_22 C19B_22 C20B_22 147(2) . . . . ?
Gd_21 N4B_22 C19B_22 C20B_22 29(3) . . . . ?
N4B_22 C19B_22 C20B_22 O8B_22 -176(2) . . . . ?
N4B_22 C19B_22 C20B_22 O7B_22 -22(4) . . . . ?
O8B_22 C20B_22 O7B_22 Gd_21 155.0(12) . . . . ?
C19B_22 C20B_22 O7B_22 Gd_21 0(3) . . . . ?
C18B_22 N4B_22 C21B_22 C22B_22 -167.5(17) . . . . ?
C19B_22 N4B_22 C21B_22 C22B_22 68(2) . . . . ?
Gd_21 N4B_22 C21B_22 C22B_22 -51.1(19) . . . . ?
N4B_22 C21B_22 C22B_22 N1B_22 68(2) . . . . ?
C10B_22 C9B_22 N1B_22 C22B_22 -157.8(17) . . . . ?
C10B_22 C9B_22 N1B_22 C1B_22 90(2) . . . . ?
C10B_22 C9B_22 N1B_22 Gd_21 -31(2) . . . . ?
C21B_22 C22B_22 N1B_22 C9B_22 84(2) . . . . ?
C21B_22 C22B_22 N1B_22 C1B_22 -159(3) . . . . ?
C21B_22 C22B_22 N1B_22 Gd_21 -48(2) . . . . ?
C9B_22 N1B_22 C1B_22 C2B_22 -70(3) . . . . ?
C22B_22 N1B_22 C1B_22 C2B_22 172(3) . . . . ?
Gd_21 N1B_22 C1B_22 C2B_22 59(3) . . . . ?
N1B_22 C1B_22 C2B_22 O1_22 -48(3) . . . . ?
N1B_22 C1B_22 C2B_22 C3_22 -167(2) . . . . ?
O1_22 C2B_22 C3_22 C8_22 -24.2(5) . . . . ?
C1B_22 C2B_22 C3_22 C8_22 90(2) . . . . ?
O1_22 C2B_22 C3_22 C4_22 157.6(3) . . . . ?
C1B_22 C2B_22 C3_22 C4_22 -89(2) . . . . ?
O1_22 C2A_22 C3_22 C8_22 -24.2(5) . . . . ?
C1A_22 C2A_22 C3_22 C8_22 92.5(6) . . . . ?
O1_22 C2A_22 C3_22 C4_22 157.6(3) . . . . ?
C1A_22 C2A_22 C3_22 C4_22 -85.8(6) . . . . ?
C4_22 C3_22 C8_22 C7_22 0.0 . . . . ?
C2B_22 C3_22 C8_22 C7_22 -178.3(4) . . . . ?
C2A_22 C3_22 C8_22 C7_22 -178.3(4) . . . . ?
C3_22 C8_22 C7_22 C6_22 0.0 . . . . ?
C8_22 C7_22 C6_22 C5_22 0.0 . . . . ?
C7_22 C6_22 C5_22 C4_22 0.0 . . . . ?
C6_22 C5_22 C4_22 C3_22 0.0 . . . . ?
C6_22 C5_22 C4_22 NA_22 176.3(5) . . . . ?
C8_22 C3_22 C4_22 C5_22 0.0 . . . . ?
C2B_22 C3_22 C4_22 C5_22 178.2(4) . . . . ?
C2A_22 C3_22 C4_22 C5_22 178.2(4) . . . . ?
C8_22 C3_22 C4_22 NA_22 -176.3(5) . . . . ?
C2B_22 C3_22 C4_22 NA_22 1.9(5) . . . . ?
C2A_22 C3_22 C4_22 NA_22 1.9(5) . . . . ?

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
C11_12 H11A_12 O_32 0.99 2.66 3.582(8) 155.8 . yes
C10_12 H10B_12 O6A_22^a 0.99 2.62 3.474(8) 145.2 4_576 yes
C10_12 H10B_12 OC_37^c 0.99 2.64 3.251(15) 120.0 4_576 yes
C9_12 H9A_12 OB_37^b 0.99 2.54 3.297(12) 133.2 4_576 yes
C13_12 H13A_12 O6A_22^a 0.99 2.43 3.309(8) 147.3 4_576 yes
C15_12 H15B_12 O6_12 0.99 2.51 3.429(8) 153.4 3_766 yes
C17_12 H17B_12 O6_12 0.99 2.48 3.355(8) 147.4 3_766 yes
C22_12 H22B_12 OA_40 0.99 2.63 3.614(18) 172.3 3_776 yes
C1_12 H1A_12 O7_12 0.99 2.55 3.130(8) 117.0 . yes
C2_12 H2_12 OA_37^a 1.00 2.53 3.497(9) 161.8 . yes
O1_12 H1_12 O4A_22^a 0.84 1.91 2.734(4) 167.1 . yes
NA_12 HA1_12 OA_40 0.88 2.24 2.786(18) 120.4 . yes
NA_12 HA2_12 O7_12 0.88 2.41 3.061(9) 131.4 . yes
NA_12 HA2_12 O1_12 0.88 2.26 2.895(8) 129.1 . yes
NA_12 HA2_12 O_13 0.88 2.55 3.326(8) 147.9 . yes
O_13 H1_13 O3A_22^a 0.869(10) 2.06(3) 2.866(5) 153(6) . yes
O_13 H2_13 O_33 0.869(10) 1.91(3) 2.742(8) 159(7) . yes
C13A_22^a H13B_22^a O8A_22^a 0.99 2.52 3.392(10) 146.3 2_655 yes
C18A_22^a H18B_22^a O_34 0.99 2.60 3.222(10) 120.9 2_645 yes
C19A_22^a H19B_22^a OA_37^a 0.99 2.64 3.341(14) 128.3 4_575 yes
C21A_22^a H21B_22^a O4A_22^a 0.99 2.62 3.362(6) 132.0 2_645 yes
C22A_22^a H22B_22^a OA_38^a 0.99 2.64 3.615(16) 166.5 2_645 yes
C1A_22^a H1A_22^a O7A_22^a 0.99 2.65 3.315(13) 125.0 . yes
C13B_22^b H13C_22^b O8B_22^b 0.99 2.17 3.143(19) 167.5 2_655 yes
C14B_22^b H14D_22^b O3B_22^b 0.99 2.49 3.07(3) 117.2 . yes
C18B_22^b H18C_22^b O_34 0.99 2.40 3.27(2) 146.4 2_645 yes
C1B_22^b H1B1_22^b O7B_22^b 0.99 2.58 3.22(5) 122.5 . yes
O1_22 H1_22^a O4_12 0.84 1.74 2.584(4) 176.9 . yes
NA_22 HA1_22 O4_12 0.88 2.17 3.024(7) 162.1 3_666 yes
O_23 H1_23 OA_39^a 0.867(10) 2.15(6) 2.707(16) 122(5) . yes
O_23 H1_23 OB_39^b 0.867(10) 2.10(5) 2.834(14) 141(6) . yes
O_23 H2_23 O3_12 0.865(10) 1.97(2) 2.805(4) 163(7) . yes

_refine_diff_density_max         2.742
_refine_diff_density_min         -3.019
_refine_diff_density_rms         0.142




