# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a01_sq
_database_code_depnum_ccdc_archive 'CCDC 2018460'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C108 H135 Gd22 N21 Ni21 O181.169 S3.75, 9.75(Cl), 1.833(O), 6(H2 O), 3(H O), 2[H2O], 2[H2O], 0.3[H2O], 0.3[H2O], 0.3[H2O],0.3[H2O]'
_chemical_formula_sum            
'C108 H202.75 Cl9.75 Gd22 N21 Ni21 O198.50 S3.75'
_chemical_formula_weight         10129.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   21.5001(12)
_cell_length_b                   21.5001(12)
_cell_length_c                   34.195(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13689.1(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      4.377
_cell_measurement_theta_max      47.815

_exptl_crystal_description       diamond
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_F_000             9615
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.887
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   
;Rint before and after the absorption orrection process are 0.162 and 0.087, respectively.
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97131
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.245
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8208
_reflns_number_gt                7536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+49.3356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8208
_refine_ls_number_parameters     668
_refine_ls_number_restraints     289
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.918
_refine_ls_shift/su_max          0.005
_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
Gd1 Gd 0.49712(3) 0.66971(3) 0.35296(2) 0.01812(13) Uani 1 1 d . . . . .
Gd2 Gd 0.333333 0.666667 0.40630(3) 0.0174(2) Uani 1 3 d S T P . .
Gd3 Gd 0.43281(3) 0.46733(3) 0.19089(2) 0.02066(14) Uani 1 1 d . . . . .
Gd4 Gd 0.65203(3) 0.87572(3) 0.33927(2) 0.02480(15) Uani 1 1 d . . . . .
Ni1 Ni 0.47991(9) 0.68369(9) 0.45773(4) 0.0210(3) Uani 1 1 d . . . . .
Ni2 Ni 0.51366(13) 0.39235(13) 0.250000 0.0226(5) Uani 1 2 d S T P A .
Ni3 Ni 0.59152(9) 0.57854(9) 0.36242(4) 0.0227(3) Uani 1 1 d . . . . .
Ni4 Ni 0.36247(9) 0.32178(9) 0.37708(4) 0.0263(4) Uani 1 1 d . . . . .
Gd5 Gd 0.08807(12) 0.14705(12) 0.30571(7) 0.0393(5) Uani 0.3333 1 d D . P . .
Cl1 Cl 0.000000 0.5884(4) 0.500000 0.0657(18) Uani 1 2 d S T P . .
Cl2 Cl -0.1204(3) 0.2136(3) 0.44452(15) 0.0761(16) Uani 1 1 d . . . . .
S1A S 0.4330(4) 0.6170(4) 0.250000 0.0125(15) Uani 0.5 2 d DS TU P A 1
O3S O 0.3539(8) 0.5876(12) 0.250000 0.026(5) Uani 0.5 2 d DS TU P A 1
O1S O 0.4370(9) 0.5432(9) 0.250000 0.024(3) Uani 0.5 2 d S TU P A 1
O2S O 0.4729(6) 0.6679(5) 0.2845(2) 0.037(2) Uani 0.5 1 d . . P A 1
S1B S 0.4968(11) 0.7178(10) 0.250000 0.028(3) Uani 0.25 2 d DS TU P A 2
O4S O 0.465(2) 0.769(2) 0.250000 0.022(8) Uani 0.25 2 d DS TU P A 2
O8S O 0.4729(6) 0.6679(5) 0.2845(2) 0.037(2) Uani 0.25 1 d . . P A 2
OH1 O 0.4370(9) 0.5432(9) 0.250000 0.024(3) Uani 0.25 2 d S T P A 3
O10W O 0.4729(6) 0.6679(5) 0.2845(2) 0.037(2) Uani 0.25 1 d . . P A 3
S2 S 0.7687(6) 0.9923(6) 0.250000 0.040(2) Uani 0.5 2 d DS TU P B 1
O5S O 0.7574(15) 1.0557(12) 0.250000 0.041(6) Uani 0.5 2 d DS TU P B 1
O6S O 0.8481(9) 1.0204(16) 0.250000 0.046(6) Uani 0.5 2 d DS TU P B 1
O7S O 0.7386(8) 0.9410(8) 0.2842(4) 0.082(7) Uani 0.5 1 d D U P B 1
O6W O 0.9160(17) 1.0891(18) 0.250000 0.047(7) Uani 0.5 2 d S TU P C 2
OH2 O 0.7386(8) 0.9410(8) 0.2842(4) 0.024(3) Uani 0.25 1 d . . P B 2
O1A O 0.4227(4) 0.6322(4) 0.4080(2) 0.0197(17) Uani 1 1 d . . . . .
O2A O 0.5279(4) 0.5890(4) 0.3218(2) 0.0197(18) Uani 1 1 d D . . . .
O3A O 0.4261(6) 0.4047(7) 0.250000 0.026(3) Uani 1 2 d S T P A .
O4A O 0.3475(4) 0.4033(4) 0.3599(2) 0.0205(18) Uani 1 1 d . . . . .
O1W O 0.3190(6) 0.3069(6) 0.4334(3) 0.052(3) Uani 1 1 d . . . . .
H1WA H 0.337545 0.298081 0.452069 0.078 Uiso 1 1 d DR U . . .
H1WB H 0.315445 0.342511 0.442059 0.078 Uiso 1 1 d DR U . . .
O1 O 0.4138(5) 0.3428(4) 0.3241(2) 0.0250(19) Uani 1 1 d . . . . .
O2 O 0.4850(6) 0.3142(6) 0.2907(3) 0.044(3) Uani 1 1 d . U . . .
O3 O 0.1798(6) 0.1499(7) 0.3405(5) 0.101(5) Uani 1 1 d D U . . .
O4 O 0.2584(6) 0.2598(5) 0.3566(3) 0.051(3) Uani 1 1 d . . . . .
O5 O 0.2080(5) 0.4538(5) 0.4167(2) 0.026(2) Uani 1 1 d . . . . .
O6 O 0.2227(5) 0.3589(5) 0.4094(2) 0.033(2) Uani 1 1 d . . . . .
O7 O 0.3128(4) 0.5804(5) 0.4595(2) 0.0237(18) Uani 1 1 d . . . . .
O8 O 0.4083(4) 0.6069(5) 0.4960(2) 0.027(2) Uani 1 1 d . . . . .
O9 O 0.5474(5) 0.6179(5) 0.4006(2) 0.0259(19) Uani 1 1 d . . . . .
O10 O 0.5418(5) 0.6388(5) 0.4641(2) 0.031(2) Uani 1 1 d . . . . .
O11 O 0.5010(4) 0.4770(4) 0.3700(2) 0.0226(19) Uani 1 1 d . . . . .
O12 O 0.4634(5) 0.3743(6) 0.4026(3) 0.038(2) Uani 1 1 d . . . . .
O13 O 0.6423(5) 0.5407(6) 0.1704(3) 0.037(2) Uani 1 1 d . . . . .
O14 O 0.5477(5) 0.4706(5) 0.2079(2) 0.029(2) Uani 1 1 d . . . . .
O15 O 0.6284(5) 0.7500(5) 0.3500(3) 0.032(2) Uani 1 1 d . . . . .
O16 O 0.6780(5) 0.6799(5) 0.3572(3) 0.036(2) Uani 1 1 d . . . . .
O17 O 0.3069(5) 0.4009(6) 0.2171(2) 0.039(2) Uani 1 1 d . U . . .
N4 N 0.6228(8) 0.4221(8) 0.250000 0.026(3) Uani 1 2 d S T P . .
H4 H 0.626124 0.378337 0.249999 0.031 Uiso 1 2 calc R U P A .
N1 N 0.3646(3) 0.2263(5) 0.3718(2) 0.039(3) Uani 1 1 d D . . . .
H1 H 0.372103 0.210471 0.397368 0.047 Uiso 1 1 calc R U . . .
N2 N 0.2266(5) 0.4585(5) 0.4961(3) 0.024(2) Uani 1 1 d . . . . .
H2 H 0.188946 0.437599 0.516128 0.028 Uiso 1 1 calc R U . . .
N3 N 0.6208(6) 0.5465(6) 0.4139(3) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.672660 0.564819 0.413728 0.032 Uiso 1 1 calc R U . . .
O20 O 0.7549(5) 0.8679(3) 0.3518(4) 0.063(4) Uani 1 1 d D . . . .
H8 H 0.778989 0.899217 0.371127 0.075 Uiso 1 1 d R U . . .
C1B C 0.4663(6) 0.7869(6) 0.3425(3) 0.018(2) Uani 1 1 d . . . . .
O1B O 0.5297(4) 0.7939(4) 0.3380(2) 0.0244(19) Uani 1 1 d . . . . .
O2B O 0.4542(4) 0.8381(5) 0.3374(2) 0.0216(19) Uani 1 1 d . . . . .
O3B O 0.4179(4) 0.7239(4) 0.3528(2) 0.0212(18) Uani 1 1 d . . . . .
C1 C 0.4254(4) 0.2446(4) 0.3459(2) 0.056(5) Uani 1 1 d D U . . .
H1A H 0.415181 0.202287 0.330886 0.067 Uiso 1 1 calc R U . . .
H1B H 0.467306 0.257101 0.361882 0.067 Uiso 1 1 calc R U . . .
C2 C 0.4428(7) 0.3035(5) 0.3188(3) 0.037(3) Uani 1 1 d D . . . .
C3 C 0.2950(3) 0.1737(4) 0.3556(4) 0.054(4) Uani 1 1 d D . . . .
H3A H 0.275484 0.130766 0.371626 0.064 Uiso 1 1 calc R U . . .
H3B H 0.303003 0.160648 0.329668 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2409(4) 0.1955(5) 0.3525(6) 0.078(5) Uani 1 1 d D U . . .
C5 C 0.2267(9) 0.4013(8) 0.4741(4) 0.038(4) Uani 1 1 d . . . . .
H5C H 0.187748 0.355895 0.483490 0.045 Uiso 1 1 calc R U . . .
H5D H 0.271300 0.401833 0.479398 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2190(7) 0.4050(7) 0.4306(4) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.2966(7) 0.5084(7) 0.5153(4) 0.033(3) Uani 1 1 d . . . . .
H7A H 0.321158 0.482418 0.522135 0.040 Uiso 1 1 calc R U . . .
H7B H 0.287957 0.527256 0.539180 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3436(7) 0.5701(7) 0.4880(3) 0.023(3) Uani 1 1 d . . . . .
C9 C 0.6024(9) 0.5779(10) 0.4468(4) 0.044(4) Uani 1 1 d . . . . .
H9A H 0.646572 0.612107 0.459823 0.052 Uiso 1 1 calc R U . . .
H9B H 0.574305 0.539994 0.465423 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5611(7) 0.6155(7) 0.4366(4) 0.027(3) Uani 1 1 d . . . . .
C11 C 0.5830(5) 0.4685(7) 0.4142(4) 0.040(4) Uani 1 1 d D . . . .
H11A H 0.576355 0.451721 0.441042 0.049 Uiso 1 1 calc R U . . .
H11B H 0.611788 0.451832 0.400903 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5098(5) 0.4369(6) 0.3942(3) 0.025(3) Uani 1 1 d D U . . .
C13 C 0.6499(5) 0.4581(5) 0.2137(4) 0.075(6) Uani 1 1 d D U . . .
H13A H 0.648522 0.423556 0.194951 0.090 Uiso 1 1 calc R U . . .
H13B H 0.699883 0.494409 0.217337 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6114(4) 0.4935(5) 0.1963(3) 0.032(3) Uani 1 1 d D . . . .
C15 C 0.7544(4) 0.7996(3) 0.3616(6) 0.074(6) Uani 1 1 d D U . . .
H15A H 0.788185 0.794516 0.344988 0.089 Uiso 1 1 calc R U . . .
H15B H 0.768568 0.800623 0.388592 0.089 Uiso 1 1 calc R U . . .
C16 C 0.6810(4) 0.7384(5) 0.3553(4) 0.032(3) Uani 1 1 d D . . . .
C17 C 0.2760(5) 0.3867(11) 0.250000 0.054(5) Uani 1 2 d DS TU P . .
C18 C 0.2004(6) 0.3768(12) 0.250000 0.053(5) Uani 0.75 2 d DS TU P D 1
O18 O 0.1680(7) 0.3682(10) 0.2817(3) 0.063(4) Uani 0.75 1 d D U P D 1
C18A C 0.200(3) 0.315(3) 0.250000 0.046(7) Uani 0.25 2 d DS TU P D 2
O18A O 0.1639(16) 0.2890(18) 0.2826(9) 0.021(7) Uani 0.25 1 d . U P D 2
Cl3 Cl 0.333333 0.666667 0.2957(4) 0.025(3) Uani 0.375 3 d DS T P . .
O2W O 0.666667 0.333333 0.2034(10) 0.085(14) Uani 0.69(6) 3 d S TU P E 1
O3W O 0.666667 0.333333 0.250000 0.14(3) Uani 0.31(6) 6 d S TU P E 2
O4W O 0.3944(5) 0.4892(5) 0.4279(3) 0.042(2) Uani 1 1 d . U . . .
H4WA H 0.416996 0.482116 0.446092 0.063 Uiso 1 1 d R U . . .
H4WB H 0.414266 0.531306 0.419022 0.063 Uiso 1 1 d R U . . .
O5W O 0.6079(9) 0.6545(9) 0.250000 0.056(4) Uani 1 2 d S TU P . .
H5WA H 0.563351 0.617519 0.250000 0.084 Uiso 1 2 d DR U P . .
H5WB H 0.563351 0.617519 0.250000 0.084 Uiso 1 2 d DR U P . .
O8W O 0.111(3) 0.0352(17) 0.3002(14) 0.065(13) Uani 0.25 1 d D U P D 2
O8WA O 0.044(7) -0.005(7) 0.250000 0.062(16) Uani 0.14(3) 2 d S TU P F 1
O7W O 0.039(3) 0.092(3) 0.3617(8) 0.081(16) Uani 0.25 1 d D U P D 1
O9W O 0.038(5) 0.182(4) 0.250000 0.08(3) Uani 0.25 2 d S T P D 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
Gd1 O1A 2.337(7) . ?
Gd1 O2A 2.394(8) . ?
Gd1 O10W 2.395(8) . ?
Gd1 O8S 2.395(8) . ?
Gd1 O2S 2.395(8) . ?
Gd1 O1B 2.452(8) . ?
Gd1 O15 2.467(9) . ?
Gd1 O3B 2.500(8) . ?
Gd1 O9 2.503(8) . ?
Gd1 O2B 2.611(8) 3_565 ?
Gd1 O5 2.693(8) 2_665 ?
Gd1 C1B 2.929(12) . ?
Gd2 O1A 2.381(8) 2_665 ?
Gd2 O1A 2.381(8) 3_565 ?
Gd2 O1A 2.381(8) . ?
Gd2 O3B 2.434(8) . ?
Gd2 O3B 2.435(8) 2_665 ?
Gd2 O3B 2.435(8) 3_565 ?
Gd2 O7 2.477(8) . ?
Gd2 O7 2.477(8) 3_565 ?
Gd2 O7 2.477(8) 2_665 ?
Gd2 Ni1 3.4648(16) 2_665 ?
Gd2 Ni1 3.4648(16) 3_565 ?
Gd2 Ni1 3.4648(16) . ?
Gd3 O3A 2.393(7) . ?
Gd3 O4A 2.399(8) 4 ?
Gd3 O2A 2.421(8) 4 ?
Gd3 O11 2.494(8) 4 ?
Gd3 O14 2.504(9) . ?
Gd3 O17 2.511(9) . ?
Gd3 O1 2.549(8) 4 ?
Gd3 O1S 2.571(10) . ?
Gd3 OH1 2.571(10) . ?
Gd3 O2B 2.581(8) 6_565 ?
Gd3 Ni2 3.5366(19) . ?
Gd3 Ni3 3.5389(17) 4 ?
Gd4 O18A 2.32(3) 2_665 ?
Gd4 O1B 2.321(9) . ?
Gd4 O20 2.340(9) . ?
Gd4 O6 2.412(8) 2_665 ?
Gd4 O4A 2.414(8) 2_665 ?
Gd4 O4 2.432(11) 2_665 ?
Gd4 O18 2.455(15) 2_665 ?
Gd4 O17 2.486(9) 5_665 ?
Gd4 O15 2.515(9) . ?
Gd4 OH2 2.523(12) . ?
Gd4 O7S 2.523(12) . ?
Gd4 Gd5 3.985(2) 2_665 ?
Ni1 O10 2.007(9) . ?
Ni1 O5 2.033(8) 2_665 ?
Ni1 O7 2.035(8) 2_665 ?
Ni1 O8 2.065(8) . ?
Ni1 O1A 2.067(8) . ?
Ni1 N2 2.090(10) 2_665 ?
Ni2 O2 2.025(10) . ?
Ni2 O2 2.025(10) 4 ?
Ni2 O3A 2.028(12) . ?
Ni2 O14 2.052(9) 4 ?
Ni2 O14 2.052(9) . ?
Ni2 N4 2.100(16) . ?
Ni3 O13 2.001(9) 4 ?
Ni3 O9 2.029(8) . ?
Ni3 O2A 2.040(8) . ?
Ni3 O16 2.046(10) . ?
Ni3 O11 2.091(8) . ?
Ni3 N3 2.097(10) . ?
Ni4 O4A 2.021(8) . ?
Ni4 O1 2.051(9) . ?
Ni4 O12 2.072(10) . ?
Ni4 O4 2.073(11) . ?
Ni4 N1 2.084(10) . ?
Ni4 O1W 2.094(9) . ?
Gd5 O7W 2.222(4) . ?
Gd5 O3 2.279(13) . ?
Gd5 O8W 2.31(3) 2 ?
Gd5 O20 2.468(11) 3_565 ?
Gd5 O9W 2.48(6) . ?
Gd5 O7S 2.565(16) 3_565 ?
Gd5 O6S 2.60(2) 3_565 ?
Gd5 O8W 2.689(4) . ?
Gd5 O8WA 2.73(9) 2 ?
Gd5 O18A 2.76(3) . ?
Gd5 S2 3.181(9) 3_565 ?
Gd5 Gd5 3.810(5) 4 ?
S1A O3S 1.489(13) . ?
S1A O2S 1.544(10) . ?
S1A O2S 1.544(10) 4 ?
S1A O1S 1.630(18) . ?
S1B O8S 1.501(15) . ?
S1B O4S 1.544(14) . ?
S2 O6S 1.498(13) . ?
S2 O5S 1.499(13) . ?
S2 O7S 1.514(11) . ?
S2 O7S 1.514(11) 4 ?
OH2 O18A 1.24(3) 2_665 ?
OH2 C18A 1.66(6) 2_665 ?
O1W H1WA 0.8229 . ?
O1W H1WB 0.8598 . ?
O1 C2 1.290(15) . ?
O2 C2 1.262(15) . ?
O3 C4 1.2500(8) . ?
O4 C4 1.246(14) . ?
O5 C6 1.276(15) . ?
O6 C6 1.260(15) . ?
O7 C8 1.257(14) . ?
O8 C8 1.240(15) . ?
O9 C10 1.273(14) . ?
O10 C10 1.233(15) . ?
O11 C12 1.274(14) . ?
O12 C12 1.244(15) . ?
O13 C14 1.257(13) . ?
O14 C14 1.265(12) . ?
O15 C16 1.287(14) . ?
O16 C16 1.229(15) . ?
O17 C17 1.264(10) . ?
N4 C13 1.424(15) 4 ?
N4 C13 1.424(15) . ?
N4 H4 0.9800 . ?
N1 C3 1.4600(3) . ?
N1 C1 1.4600(3) . ?
N1 H1 0.9800 . ?
N2 C5 1.442(16) . ?
N2 C7 1.494(16) . ?
N2 H2 0.9800 . ?
N3 C11 1.452(17) . ?
N3 C9 1.467(16) . ?
N3 H3 0.9800 . ?
O20 C15 1.5000(3) . ?
O20 H8 0.8999 . ?
C1B O2B 1.266(14) . ?
C1B O3B 1.277(15) . ?
C1B O1B 1.302(14) . ?
C1 C2 1.4600(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.4600(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.506(17) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C7 C8 1.519(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.512(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.5300(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.5000(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.4800(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.5300(5) . ?
C17 C18A 1.585(15) . ?
C18 O18 1.2500(7) 4 ?
C18 O18 1.2500(7) . ?
C18A O18A 1.31(3) 4 ?
C18A O18A 1.31(3) . ?
O4W H4WA 0.8485 . ?
O4W H4WB 0.8416 . ?
O5W H5WA 0.8873 . ?
O5W H5WB 0.8873 . ?
O8WA O8WA 1.7(2) 3 ?
O8WA O8WA 1.7(2) 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
O1A Gd1 O2A 119.8(3) . . ?
O1A Gd1 O10W 132.5(3) . . ?
O2A Gd1 O10W 71.9(3) . . ?
O1A Gd1 O8S 132.5(3) . . ?
O2A Gd1 O8S 71.9(3) . . ?
O1A Gd1 O2S 132.5(3) . . ?
O2A Gd1 O2S 71.9(3) . . ?
O1A Gd1 O1B 108.5(3) . . ?
O2A Gd1 O1B 131.6(3) . . ?
O10W Gd1 O1B 75.8(3) . . ?
O8S Gd1 O1B 75.8(3) . . ?
O2S Gd1 O1B 75.8(3) . . ?
O1A Gd1 O15 128.4(3) . . ?
O2A Gd1 O15 81.7(3) . . ?
O10W Gd1 O15 97.7(3) . . ?
O8S Gd1 O15 97.7(3) . . ?
O2S Gd1 O15 97.7(3) . . ?
O1B Gd1 O15 68.0(3) . . ?
O1A Gd1 O3B 69.7(3) . . ?
O2A Gd1 O3B 146.8(3) . . ?
O10W Gd1 O3B 79.2(3) . . ?
O8S Gd1 O3B 79.2(3) . . ?
O2S Gd1 O3B 79.2(3) . . ?
O1B Gd1 O3B 51.8(3) . . ?
O15 Gd1 O3B 118.8(3) . . ?
O1A Gd1 O9 72.3(3) . . ?
O2A Gd1 O9 68.2(3) . . ?
O10W Gd1 O9 140.1(3) . . ?
O8S Gd1 O9 140.1(3) . . ?
O2S Gd1 O9 140.1(3) . . ?
O1B Gd1 O9 132.0(3) . . ?
O15 Gd1 O9 75.0(3) . . ?
O3B Gd1 O9 139.1(2) . . ?
O1A Gd1 O2B 71.6(3) . 3_565 ?
O2A Gd1 O2B 67.9(3) . 3_565 ?
O10W Gd1 O2B 72.6(3) . 3_565 ?
O8S Gd1 O2B 72.6(3) . 3_565 ?
O2S Gd1 O2B 72.6(3) . 3_565 ?
O1B Gd1 O2B 133.0(3) . 3_565 ?
O15 Gd1 O2B 149.6(3) . 3_565 ?
O3B Gd1 O2B 88.3(3) . 3_565 ?
O9 Gd1 O2B 93.9(3) . 3_565 ?
O1A Gd1 O5 63.3(3) . 2_665 ?
O2A Gd1 O5 133.8(3) . 2_665 ?
O2S Gd1 O5 144.2(3) . 2_665 ?
O1B Gd1 O5 68.4(3) . 2_665 ?
O15 Gd1 O5 68.6(3) . 2_665 ?
O3B Gd1 O5 79.4(3) . 2_665 ?
O9 Gd1 O5 70.3(3) . 2_665 ?
O2B Gd1 O5 134.8(3) 3_565 2_665 ?
O1A Gd1 C1B 89.1(3) . . ?
O2A Gd1 C1B 146.3(3) . . ?
O10W Gd1 C1B 75.8(3) . . ?
O8S Gd1 C1B 75.8(3) . . ?
O2S Gd1 C1B 75.8(3) . . ?
O1B Gd1 C1B 26.1(3) . . ?
O15 Gd1 C1B 93.7(3) . . ?
O3B Gd1 C1B 25.7(3) . . ?
O9 Gd1 C1B 142.7(3) . . ?
O2B Gd1 C1B 110.9(3) 3_565 . ?
O5 Gd1 C1B 72.5(3) 2_665 . ?
O1A Gd2 O1A 119.942(15) 2_665 3_565 ?
O1A Gd2 O1A 119.942(17) 2_665 . ?
O1A Gd2 O1A 119.942(16) 3_565 . ?
O1A Gd2 O3B 73.5(3) 2_665 . ?
O1A Gd2 O3B 132.6(3) 3_565 . ?
O1A Gd2 O3B 70.2(3) . . ?
O1A Gd2 O3B 70.2(3) 2_665 2_665 ?
O1A Gd2 O3B 73.5(3) 3_565 2_665 ?
O1A Gd2 O3B 132.6(3) . 2_665 ?
O3B Gd2 O3B 69.7(3) . 2_665 ?
O1A Gd2 O3B 132.6(3) 2_665 3_565 ?
O1A Gd2 O3B 70.2(3) 3_565 3_565 ?
O1A Gd2 O3B 73.5(3) . 3_565 ?
O3B Gd2 O3B 69.7(3) . 3_565 ?
O3B Gd2 O3B 69.7(3) 2_665 3_565 ?
O1A Gd2 O7 131.3(3) 2_665 . ?
O1A Gd2 O7 70.7(3) 3_565 . ?
O1A Gd2 O7 67.5(3) . . ?
O3B Gd2 O7 137.7(3) . . ?
O3B Gd2 O7 144.2(3) 2_665 . ?
O3B Gd2 O7 96.1(3) 3_565 . ?
O1A Gd2 O7 70.7(3) 2_665 3_565 ?
O1A Gd2 O7 67.5(3) 3_565 3_565 ?
O1A Gd2 O7 131.2(3) . 3_565 ?
O3B Gd2 O7 144.2(3) . 3_565 ?
O3B Gd2 O7 96.1(3) 2_665 3_565 ?
O3B Gd2 O7 137.7(3) 3_565 3_565 ?
O7 Gd2 O7 71.9(3) . 3_565 ?
O1A Gd2 O7 67.5(3) 2_665 2_665 ?
O1A Gd2 O7 131.3(3) 3_565 2_665 ?
O1A Gd2 O7 70.7(3) . 2_665 ?
O3B Gd2 O7 96.1(3) . 2_665 ?
O3B Gd2 O7 137.7(3) 2_665 2_665 ?
O3B Gd2 O7 144.2(3) 3_565 2_665 ?
O7 Gd2 O7 71.9(3) . 2_665 ?
O7 Gd2 O7 71.9(3) 3_565 2_665 ?
O1A Gd2 Ni1 35.68(18) 2_665 2_665 ?
O1A Gd2 Ni1 96.39(19) 3_565 2_665 ?
O1A Gd2 Ni1 131.62(19) . 2_665 ?
O3B Gd2 Ni1 109.10(19) . 2_665 ?
O3B Gd2 Ni1 85.32(19) 2_665 2_665 ?
O3B Gd2 Ni1 153.98(19) 3_565 2_665 ?
O7 Gd2 Ni1 100.3(2) . 2_665 ?
O7 Gd2 Ni1 35.35(19) 3_565 2_665 ?
O7 Gd2 Ni1 61.18(19) 2_665 2_665 ?
O1A Gd2 Ni1 131.63(19) 2_665 3_565 ?
O1A Gd2 Ni1 35.68(18) 3_565 3_565 ?
O1A Gd2 Ni1 96.39(19) . 3_565 ?
O3B Gd2 Ni1 153.98(19) . 3_565 ?
O3B Gd2 Ni1 109.10(19) 2_665 3_565 ?
O3B Gd2 Ni1 85.32(19) 3_565 3_565 ?
O7 Gd2 Ni1 35.35(19) . 3_565 ?
O7 Gd2 Ni1 61.18(19) 3_565 3_565 ?
O7 Gd2 Ni1 100.3(2) 2_665 3_565 ?
Ni1 Gd2 Ni1 96.52(4) 2_665 3_565 ?
O1A Gd2 Ni1 96.39(19) 2_665 . ?
O1A Gd2 Ni1 131.62(19) 3_565 . ?
O1A Gd2 Ni1 35.68(18) . . ?
O3B Gd2 Ni1 85.32(19) . . ?
O3B Gd2 Ni1 153.98(19) 2_665 . ?
O3B Gd2 Ni1 109.10(19) 3_565 . ?
O7 Gd2 Ni1 61.18(19) . . ?
O7 Gd2 Ni1 100.3(2) 3_565 . ?
O7 Gd2 Ni1 35.35(19) 2_665 . ?
Ni1 Gd2 Ni1 96.52(4) 2_665 . ?
Ni1 Gd2 Ni1 96.52(4) 3_565 . ?
O3A Gd3 O4A 118.4(3) . 4 ?
O3A Gd3 O2A 122.7(3) . 4 ?
O4A Gd3 O2A 118.7(3) 4 4 ?
O3A Gd3 O11 128.2(3) . 4 ?
O4A Gd3 O11 72.1(3) 4 4 ?
O2A Gd3 O11 67.5(3) 4 4 ?
O3A Gd3 O14 66.5(3) . . ?
O4A Gd3 O14 130.2(3) 4 . ?
O2A Gd3 O14 73.9(3) 4 . ?
O11 Gd3 O14 70.2(3) 4 . ?
O3A Gd3 O17 68.5(4) . . ?
O4A Gd3 O17 68.6(3) 4 . ?
O2A Gd3 O17 140.0(3) 4 . ?
O11 Gd3 O17 140.1(3) 4 . ?
O14 Gd3 O17 134.5(3) . . ?
O3A Gd3 O1 69.3(3) . 4 ?
O4A Gd3 O1 65.0(3) 4 4 ?
O2A Gd3 O1 134.8(3) 4 4 ?
O11 Gd3 O1 72.5(3) 4 4 ?
O14 Gd3 O1 73.4(3) . 4 ?
O17 Gd3 O1 85.0(3) . 4 ?
O3A Gd3 O1S 70.5(4) . . ?
O4A Gd3 O1S 135.0(4) 4 . ?
O2A Gd3 O1S 73.3(4) 4 . ?
O11 Gd3 O1S 140.4(4) 4 . ?
O14 Gd3 O1S 94.5(4) . . ?
O17 Gd3 O1S 76.4(4) . . ?
O1 Gd3 O1S 139.5(4) 4 . ?
O3A Gd3 OH1 70.5(4) . . ?
O4A Gd3 OH1 135.0(4) 4 . ?
O2A Gd3 OH1 73.3(4) 4 . ?
O11 Gd3 OH1 140.4(4) 4 . ?
O14 Gd3 OH1 94.5(4) . . ?
O17 Gd3 OH1 76.4(4) . . ?
O1 Gd3 OH1 139.5(4) 4 . ?
O3A Gd3 O2B 139.0(3) . 6_565 ?
O4A Gd3 O2B 70.1(3) 4 6_565 ?
O2A Gd3 O2B 68.0(2) 4 6_565 ?
O11 Gd3 O2B 92.7(3) 4 6_565 ?
O14 Gd3 O2B 141.9(3) . 6_565 ?
O17 Gd3 O2B 80.2(3) . 6_565 ?
O1 Gd3 O2B 135.0(3) 4 6_565 ?
O1S Gd3 O2B 77.1(3) . 6_565 ?
O3A Gd3 Ni2 33.4(3) . . ?
O4A Gd3 Ni2 124.2(2) 4 . ?
O2A Gd3 Ni2 104.66(19) 4 . ?
O11 Gd3 Ni2 96.45(19) 4 . ?
O14 Gd3 Ni2 34.7(2) . . ?
O17 Gd3 Ni2 99.9(2) . . ?
O1 Gd3 Ni2 59.58(19) 4 . ?
O1S Gd3 Ni2 88.3(3) . . ?
OH1 Gd3 Ni2 88.3(3) . . ?
O2B Gd3 Ni2 164.99(18) 6_565 . ?
O3A Gd3 Ni3 125.6(3) . 4 ?
O4A Gd3 Ni3 102.55(18) 4 4 ?
O2A Gd3 Ni3 33.89(18) 4 4 ?
O11 Gd3 Ni3 35.49(19) 4 4 ?
O14 Gd3 Ni3 59.8(2) . 4 ?
O17 Gd3 Ni3 165.8(2) . 4 ?
O1 Gd3 Ni3 101.6(2) 4 4 ?
O1S Gd3 Ni3 105.1(4) . 4 ?
O2B Gd3 Ni3 86.29(18) 6_565 4 ?
Ni2 Gd3 Ni3 94.29(4) . 4 ?
O18A Gd4 O1B 113.3(9) 2_665 . ?
O18A Gd4 O20 67.2(8) 2_665 . ?
O1B Gd4 O20 134.6(3) . . ?
O1B Gd4 O6 85.7(3) . 2_665 ?
O20 Gd4 O6 81.7(4) . 2_665 ?
O1B Gd4 O4A 75.5(3) . 2_665 ?
O20 Gd4 O4A 139.6(3) . 2_665 ?
O6 Gd4 O4A 73.9(3) 2_665 2_665 ?
O1B Gd4 O4 143.2(3) . 2_665 ?
O20 Gd4 O4 77.4(3) . 2_665 ?
O6 Gd4 O4 81.7(3) 2_665 2_665 ?
O4A Gd4 O4 67.7(3) 2_665 2_665 ?
O1B Gd4 O18 74.0(5) . 2_665 ?
O20 Gd4 O18 87.6(4) . 2_665 ?
O6 Gd4 O18 138.8(3) 2_665 2_665 ?
O4A Gd4 O18 131.5(3) 2_665 2_665 ?
O4 Gd4 O18 134.5(5) 2_665 2_665 ?
O1B Gd4 O17 72.0(3) . 5_665 ?
O20 Gd4 O17 137.2(4) . 5_665 ?
O6 Gd4 O17 140.0(3) 2_665 5_665 ?
O4A Gd4 O17 68.7(3) 2_665 5_665 ?
O4 Gd4 O17 96.6(4) 2_665 5_665 ?
O18 Gd4 O17 66.4(3) 2_665 5_665 ?
O18A Gd4 O15 86.1(8) 2_665 . ?
O1B Gd4 O15 69.2(3) . . ?
O20 Gd4 O15 65.5(3) . . ?
O6 Gd4 O15 77.5(3) 2_665 . ?
O4A Gd4 O15 135.7(3) 2_665 . ?
O4 Gd4 O15 139.5(3) 2_665 . ?
O18 Gd4 O15 61.9(3) 2_665 . ?
O17 Gd4 O15 121.5(3) 5_665 . ?
O18A Gd4 OH2 29.2(9) 2_665 . ?
O1B Gd4 OH2 130.5(4) . . ?
O20 Gd4 OH2 73.5(5) . . ?
O6 Gd4 OH2 143.8(4) 2_665 . ?
O4A Gd4 OH2 109.3(4) 2_665 . ?
O4 Gd4 OH2 67.6(5) 2_665 . ?
O17 Gd4 OH2 65.3(4) 5_665 . ?
O15 Gd4 OH2 113.8(4) . . ?
O1B Gd4 O7S 130.5(4) . . ?
O20 Gd4 O7S 73.5(5) . . ?
O6 Gd4 O7S 143.8(4) 2_665 . ?
O4A Gd4 O7S 109.3(4) 2_665 . ?
O4 Gd4 O7S 67.6(5) 2_665 . ?
O18 Gd4 O7S 66.9(5) 2_665 . ?
O17 Gd4 O7S 65.3(4) 5_665 . ?
O15 Gd4 O7S 113.8(4) . . ?
O18A Gd4 Gd5 42.5(8) 2_665 2_665 ?
O1B Gd4 Gd5 151.6(2) . 2_665 ?
O20 Gd4 Gd5 35.0(3) . 2_665 ?
O6 Gd4 Gd5 110.8(2) 2_665 2_665 ?
O4A Gd4 Gd5 130.3(2) 2_665 2_665 ?
O4 Gd4 Gd5 64.4(3) 2_665 2_665 ?
O18 Gd4 Gd5 78.7(4) 2_665 2_665 ?
O17 Gd4 Gd5 104.0(2) 5_665 2_665 ?
O15 Gd4 Gd5 91.2(2) . 2_665 ?
OH2 Gd4 Gd5 38.8(3) . 2_665 ?
O7S Gd4 Gd5 38.8(3) . 2_665 ?
O10 Ni1 O5 92.7(4) . 2_665 ?
O10 Ni1 O7 171.8(3) . 2_665 ?
O5 Ni1 O7 91.5(4) 2_665 2_665 ?
O10 Ni1 O8 87.4(4) . . ?
O5 Ni1 O8 175.7(3) 2_665 . ?
O7 Ni1 O8 88.9(4) 2_665 . ?
O10 Ni1 O1A 101.1(3) . . ?
O5 Ni1 O1A 80.8(3) 2_665 . ?
O7 Ni1 O1A 86.5(3) 2_665 . ?
O8 Ni1 O1A 95.0(3) . . ?
O10 Ni1 N2 93.7(4) . 2_665 ?
O5 Ni1 N2 83.2(4) 2_665 2_665 ?
O7 Ni1 N2 79.9(4) 2_665 2_665 ?
O8 Ni1 N2 101.1(4) . 2_665 ?
O1A Ni1 N2 158.7(4) . 2_665 ?
O10 Ni1 Gd2 142.2(3) . . ?
O5 Ni1 Gd2 89.4(2) 2_665 . ?
O7 Ni1 Gd2 44.8(2) 2_665 . ?
O8 Ni1 Gd2 87.8(2) . . ?
O1A Ni1 Gd2 42.2(2) . . ?
N2 Ni1 Gd2 124.0(3) 2_665 . ?
O2 Ni2 O2 86.8(6) . 4 ?
O2 Ni2 O3A 101.0(4) . . ?
O2 Ni2 O3A 101.0(4) 4 . ?
O2 Ni2 O14 92.0(4) . 4 ?
O2 Ni2 O14 176.6(4) 4 4 ?
O3A Ni2 O14 82.3(4) . 4 ?
O2 Ni2 O14 176.6(4) . . ?
O2 Ni2 O14 92.0(4) 4 . ?
O3A Ni2 O14 82.3(4) . . ?
O14 Ni2 O14 89.2(5) 4 . ?
O2 Ni2 N4 94.8(4) . . ?
O2 Ni2 N4 94.8(4) 4 . ?
O3A Ni2 N4 158.2(6) . . ?
O14 Ni2 N4 82.2(4) 4 . ?
O14 Ni2 N4 82.2(4) . . ?
O2 Ni2 Gd3 139.1(3) . . ?
O2 Ni2 Gd3 88.3(3) 4 . ?
O3A Ni2 Gd3 40.58(17) . . ?
O14 Ni2 Gd3 94.7(2) 4 . ?
O14 Ni2 Gd3 44.0(2) . . ?
N4 Ni2 Gd3 126.1(3) . . ?
O2 Ni2 Gd3 88.3(3) . 4 ?
O2 Ni2 Gd3 139.1(3) 4 4 ?
O3A Ni2 Gd3 40.58(17) . 4 ?
O14 Ni2 Gd3 44.0(2) 4 4 ?
O14 Ni2 Gd3 94.7(2) . 4 ?
N4 Ni2 Gd3 126.1(3) . 4 ?
Gd3 Ni2 Gd3 69.72(4) . 4 ?
O13 Ni3 O9 173.7(3) 4 . ?
O13 Ni3 O2A 101.3(4) 4 . ?
O9 Ni3 O2A 85.0(3) . . ?
O13 Ni3 O16 89.6(4) 4 . ?
O9 Ni3 O16 88.8(4) . . ?
O2A Ni3 O16 97.2(4) . . ?
O13 Ni3 O11 93.3(4) 4 . ?
O9 Ni3 O11 88.3(4) . . ?
O2A Ni3 O11 82.8(3) . . ?
O16 Ni3 O11 177.1(4) . . ?
O13 Ni3 N3 91.3(4) 4 . ?
O9 Ni3 N3 83.0(4) . . ?
O2A Ni3 N3 159.3(4) . . ?
O16 Ni3 N3 99.3(4) . . ?
O11 Ni3 N3 80.1(4) . . ?
O13 Ni3 Gd1 140.3(3) 4 . ?
O9 Ni3 Gd1 45.4(2) . . ?
O2A Ni3 Gd1 42.3(2) . . ?
O16 Ni3 Gd1 82.4(3) . . ?
O11 Ni3 Gd1 95.7(2) . . ?
N3 Ni3 Gd1 128.3(3) . . ?
O13 Ni3 Gd3 88.5(3) 4 4 ?
O9 Ni3 Gd3 96.8(3) . 4 ?
O2A Ni3 Gd3 41.4(2) . 4 ?
O16 Ni3 Gd3 136.9(3) . 4 ?
O11 Ni3 Gd3 43.8(2) . 4 ?
N3 Ni3 Gd3 123.8(3) . 4 ?
Gd1 Ni3 Gd3 72.24(3) . 4 ?
O4A Ni4 O1 81.6(3) . . ?
O4A Ni4 O12 103.1(4) . . ?
O1 Ni4 O12 87.2(4) . . ?
O4A Ni4 O4 82.5(4) . . ?
O1 Ni4 O4 97.5(4) . . ?
O12 Ni4 O4 173.1(4) . . ?
O4A Ni4 N1 157.0(3) . . ?
O1 Ni4 N1 82.4(3) . . ?
O12 Ni4 N1 92.4(3) . . ?
O4 Ni4 N1 83.4(3) . . ?
O4A Ni4 O1W 98.5(4) . . ?
O1 Ni4 O1W 174.9(4) . . ?
O12 Ni4 O1W 87.8(4) . . ?
O4 Ni4 O1W 87.5(4) . . ?
N1 Ni4 O1W 99.0(4) . . ?
O7W Gd5 O3 74.5(16) . . ?
O7W Gd5 O8W 68.8(19) . 2 ?
O3 Gd5 O8W 138.5(12) . 2 ?
O7W Gd5 O20 75.6(15) . 3_565 ?
O3 Gd5 O20 80.1(5) . 3_565 ?
O8W Gd5 O20 107.9(12) 2 3_565 ?
O7W Gd5 O9W 132(2) . . ?
O3 Gd5 O9W 153.3(18) . . ?
O20 Gd5 O9W 99.9(15) 3_565 . ?
O7W Gd5 O7S 136.9(15) . 3_565 ?
O3 Gd5 O7S 73.9(5) . 3_565 ?
O20 Gd5 O7S 70.7(3) 3_565 3_565 ?
O9W Gd5 O7S 80.9(17) . 3_565 ?
O7W Gd5 O6S 141.9(17) . 3_565 ?
O3 Gd5 O6S 78.7(7) . 3_565 ?
O8W Gd5 O6S 120.8(13) 2 3_565 ?
O20 Gd5 O6S 125.8(4) 3_565 3_565 ?
O9W Gd5 O6S 79.9(18) . 3_565 ?
O7S Gd5 O6S 55.7(4) 3_565 3_565 ?
O3 Gd5 O8W 61.3(11) . . ?
O8W Gd5 O8W 93(2) 2 . ?
O20 Gd5 O8W 138.6(11) 3_565 . ?
O7W Gd5 O8WA 104(2) . 2 ?
O3 Gd5 O8WA 127(3) . 2 ?
O8W Gd5 O8WA 49(3) 2 2 ?
O20 Gd5 O8WA 152(3) 3_565 2 ?
O9W Gd5 O8WA 59(3) . 2 ?
O7S Gd5 O8WA 118.7(18) 3_565 2 ?
O6S Gd5 O8WA 72(2) 3_565 2 ?
O8W Gd5 O8WA 67(3) . 2 ?
O3 Gd5 O18A 95.5(7) . . ?
O8W Gd5 O18A 123.9(12) 2 . ?
O20 Gd5 O18A 58.8(7) 3_565 . ?
O8W Gd5 O18A 134.2(13) . . ?
O7W Gd5 S2 150.9(16) . 3_565 ?
O3 Gd5 S2 76.3(5) . 3_565 ?
O8W Gd5 S2 138.4(12) 2 3_565 ?
O20 Gd5 S2 98.7(3) 3_565 3_565 ?
O9W Gd5 S2 77.3(18) . 3_565 ?
O7S Gd5 S2 28.0(3) 3_565 3_565 ?
O6S Gd5 S2 27.7(3) 3_565 3_565 ?
O8W Gd5 S2 86.7(11) . 3_565 ?
O8WA Gd5 S2 95(2) 2 3_565 ?
O18A Gd5 S2 48.2(7) . 3_565 ?
O7W Gd5 Gd5 149.5(14) . 4 ?
O3 Gd5 Gd5 121.5(5) . 4 ?
O20 Gd5 Gd5 129.7(3) 3_565 4 ?
O9W Gd5 Gd5 39.9(16) . 4 ?
O7S Gd5 Gd5 73.4(3) 3_565 4 ?
O6S Gd5 Gd5 42.8(5) 3_565 4 ?
O8WA Gd5 Gd5 45.8(18) 2 4 ?
S2 Gd5 Gd5 53.22(12) 3_565 4 ?
O3S S1A O2S 114.3(7) . . ?
O3S S1A O2S 114.3(7) . 4 ?
O2S S1A O2S 99.5(8) . 4 ?
O3S S1A O1S 101.0(11) . . ?
O2S S1A O1S 114.2(6) . . ?
O2S S1A O1S 114.2(6) 4 . ?
S1A O1S Gd3 128.0(3) . 4 ?
S1A O1S Gd3 128.0(3) . . ?
Gd3 O1S Gd3 103.7(6) 4 . ?
S1A O2S Gd1 142.8(6) . . ?
O8S S1B O4S 113.1(13) . . ?
S1B O8S Gd1 139.7(8) . . ?
Gd3 OH1 Gd3 103.7(6) 4 . ?
O6S S2 O5S 107.6(18) . . ?
O6S S2 O7S 106.2(10) . . ?
O5S S2 O7S 117.3(9) . . ?
O6S S2 O7S 106.2(10) . 4 ?
O5S S2 O7S 117.3(9) . 4 ?
O7S S2 O7S 101.2(13) . 4 ?
O6S S2 Gd5 53.8(8) . 2_665 ?
O5S S2 Gd5 134.0(7) . 2_665 ?
O7S S2 Gd5 52.7(6) . 2_665 ?
O7S S2 Gd5 108.7(8) 4 2_665 ?
O6S S2 Gd5 53.8(8) . 5_665 ?
O5S S2 Gd5 134.0(7) . 5_665 ?
O7S S2 Gd5 108.6(8) . 5_665 ?
O7S S2 Gd5 52.7(6) 4 5_665 ?
Gd5 S2 Gd5 73.6(2) 2_665 5_665 ?
S2 O6S Gd5 98.5(9) . 5_665 ?
S2 O6S Gd5 98.5(9) . 2_665 ?
Gd5 O6S Gd5 94.5(10) 5_665 2_665 ?
S2 O7S Gd4 155.4(10) . . ?
S2 O7S Gd5 99.3(8) . 2_665 ?
Gd4 O7S Gd5 103.1(4) . 2_665 ?
O18A OH2 Gd4 66.2(15) 2_665 . ?
C18A OH2 Gd4 93.9(19) 2_665 . ?
O18A OH2 Gd5 85.6(16) 2_665 2_665 ?
C18A OH2 Gd5 121.5(15) 2_665 2_665 ?
Gd4 OH2 Gd5 103.1(4) . 2_665 ?
Ni1 O1A Gd1 110.9(3) . . ?
Ni1 O1A Gd2 102.1(3) . . ?
Gd1 O1A Gd2 113.1(3) . . ?
Ni3 O2A Gd1 102.7(3) . . ?
Ni3 O2A Gd3 104.7(3) . 4 ?
Gd1 O2A Gd3 118.2(3) . 4 ?
Ni2 O3A Gd3 106.0(3) . . ?
Ni2 O3A Gd3 106.0(3) . 4 ?
Gd3 O3A Gd3 115.3(5) . 4 ?
Ni4 O4A Gd3 107.5(3) . 4 ?
Ni4 O4A Gd4 105.8(3) . 3_565 ?
Gd3 O4A Gd4 114.2(3) 4 3_565 ?
Ni4 O1W H1WA 121.2 . . ?
Ni4 O1W H1WB 114.3 . . ?
H1WA O1W H1WB 102.0 . . ?
C2 O1 Ni4 111.2(6) . . ?
C2 O1 Gd3 141.6(7) . 4 ?
Ni4 O1 Gd3 101.3(3) . 4 ?
C2 O2 Ni2 124.5(8) . . ?
C4 O3 Gd5 138.3(13) . . ?
C4 O4 Ni4 112.4(8) . . ?
C4 O4 Gd4 142.9(9) . 3_565 ?
Ni4 O4 Gd4 103.5(4) . 3_565 ?
C6 O5 Ni1 114.4(7) . 3_565 ?
C6 O5 Gd1 145.8(8) . 3_565 ?
Ni1 O5 Gd1 99.4(3) 3_565 3_565 ?
C6 O6 Gd4 130.8(8) . 3_565 ?
C8 O7 Ni1 116.8(8) . 3_565 ?
C8 O7 Gd2 142.1(8) . . ?
Ni1 O7 Gd2 99.9(3) 3_565 . ?
C8 O8 Ni1 121.5(8) . . ?
C10 O9 Ni3 116.1(8) . . ?
C10 O9 Gd1 143.8(8) . . ?
Ni3 O9 Gd1 99.4(3) . . ?
C10 O10 Ni1 123.5(8) . . ?
C12 O11 Ni3 114.3(6) . . ?
C12 O11 Gd3 139.9(7) . 4 ?
Ni3 O11 Gd3 100.7(3) . 4 ?
C12 O12 Ni4 123.2(8) . . ?
C14 O13 Ni3 123.2(7) . 4 ?
C14 O14 Ni2 114.3(7) . . ?
C14 O14 Gd3 143.0(7) . . ?
Ni2 O14 Gd3 101.4(4) . . ?
C16 O15 Gd1 131.8(7) . . ?
C16 O15 Gd4 120.3(7) . . ?
Gd1 O15 Gd4 107.7(3) . . ?
C16 O16 Ni3 130.5(8) . . ?
C17 O17 Gd4 114.1(7) . 6_565 ?
C17 O17 Gd3 138.0(7) . . ?
Gd4 O17 Gd3 107.9(3) 6_565 . ?
C13 N4 C13 121.3(15) 4 . ?
C13 N4 Ni2 104.9(7) 4 . ?
C13 N4 Ni2 104.9(7) . . ?
C13 N4 H4 108.3 4 . ?
C13 N4 H4 108.3 . . ?
Ni2 N4 H4 108.3 . . ?
C3 N1 C1 114.2(7) . . ?
C3 N1 Ni4 106.1(6) . . ?
C1 N1 Ni4 104.1(6) . . ?
C3 N1 H1 110.7 . . ?
C1 N1 H1 110.7 . . ?
Ni4 N1 H1 110.7 . . ?
C5 N2 C7 114.2(11) . . ?
C5 N2 Ni1 108.3(7) . 3_565 ?
C7 N2 Ni1 106.9(7) . 3_565 ?
C5 N2 H2 109.1 . . ?
C7 N2 H2 109.1 . . ?
Ni1 N2 H2 109.1 3_565 . ?
C11 N3 C9 113.7(12) . . ?
C11 N3 Ni3 107.5(7) . . ?
C9 N3 Ni3 107.4(8) . . ?
C11 N3 H3 109.4 . . ?
C9 N3 H3 109.4 . . ?
Ni3 N3 H3 109.4 . . ?
C15 O20 Gd4 124.5(5) . . ?
C15 O20 Gd5 110.6(8) . 2_665 ?
Gd4 O20 Gd5 112.0(4) . 2_665 ?
C15 O20 H8 106.8 . . ?
Gd4 O20 H8 107.0 . . ?
Gd5 O20 H8 90.1 2_665 . ?
O2B C1B O3B 123.1(11) . . ?
O2B C1B O1B 122.8(11) . . ?
O3B C1B O1B 114.1(11) . . ?
O2B C1B Gd1 178.6(9) . . ?
O3B C1B Gd1 58.0(6) . . ?
O1B C1B Gd1 56.1(6) . . ?
C1B O1B Gd4 144.0(8) . . ?
C1B O1B Gd1 97.8(7) . . ?
Gd4 O1B Gd1 114.8(3) . . ?
C1B O2B Gd3 131.7(7) . 5_665 ?
C1B O2B Gd1 122.7(7) . 2_665 ?
Gd3 O2B Gd1 105.5(3) 5_665 2_665 ?
C1B O3B Gd2 138.6(7) . . ?
C1B O3B Gd1 96.3(7) . . ?
Gd2 O3B Gd1 105.9(3) . . ?
N1 C1 C2 115.2(9) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
O2 C2 O1 121.8(8) . . ?
O2 C2 C1 119.4(10) . . ?
O1 C2 C1 118.8(10) . . ?
N1 C3 C4 116.8(8) . . ?
N1 C3 H3A 108.1 . . ?
C4 C3 H3A 108.1 . . ?
N1 C3 H3B 108.1 . . ?
C4 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
O4 C4 O3 121.5(12) . . ?
O4 C4 C3 120.1(8) . . ?
O3 C4 C3 117.7(11) . . ?
N2 C5 C6 115.1(11) . . ?
N2 C5 H5C 108.5 . . ?
C6 C5 H5C 108.5 . . ?
N2 C5 H5D 108.5 . . ?
C6 C5 H5D 108.5 . . ?
H5C C5 H5D 107.5 . . ?
O6 C6 O5 123.0(11) . . ?
O6 C6 C5 118.3(11) . . ?
O5 C6 C5 118.7(11) . . ?
N2 C7 C8 110.4(9) . . ?
N2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O8 C8 O7 125.4(12) . . ?
O8 C8 C7 117.9(10) . . ?
O7 C8 C7 116.8(11) . . ?
N3 C9 C10 115.7(11) . . ?
N3 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N3 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
O10 C10 O9 126.2(11) . . ?
O10 C10 C9 116.6(11) . . ?
O9 C10 C9 117.1(11) . . ?
N3 C11 C12 111.5(10) . . ?
N3 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O12 C12 O11 124.9(9) . . ?
O12 C12 C11 117.8(10) . . ?
O11 C12 C11 117.2(10) . . ?
N4 C13 C14 116.2(11) . . ?
N4 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N4 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
O13 C14 O14 124.6(9) . . ?
O13 C14 C13 119.0(9) . . ?
O14 C14 C13 116.3(9) . . ?
C16 C15 O20 108.7(8) . . ?
C16 C15 H15A 109.9 . . ?
O20 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
O20 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O16 C16 O15 127.2(8) . . ?
O16 C16 C15 112.9(9) . . ?
O15 C16 C15 119.8(10) . . ?
O17 C17 O17 125.7(11) . 4 ?
O17 C17 C18 115.4(7) . . ?
O17 C17 C18 115.4(7) 4 . ?
O17 C17 C18A 113.3(13) . . ?
O17 C17 C18A 113.3(13) 4 . ?
O18 C18 O18 120.0(16) 4 . ?
O18 C18 C17 119.7(9) 4 . ?
O18 C18 C17 119.7(9) . . ?
C18 O18 Gd4 115.8(10) . 3_565 ?
O18A C18A O18A 116(3) 4 . ?
O18A C18A C17 121.2(17) 4 . ?
O18A C18A C17 121.2(17) . . ?
C17 C18A OH2 108(3) . 6_565 ?
C18A O18A Gd4 115(2) . 3_565 ?
C18A O18A Gd5 128(4) . . ?
Gd4 O18A Gd5 103.0(11) 3_565 . ?
H4WA O4W H4WB 115.4 . . ?
H5WA O5W H5WB 0.0 . . ?
Gd5 O8W Gd5 145(2) 3 . ?
O8WA O8WA O8WA 60.000(12) 3 2 ?
O8WA O8WA Gd5 100(7) 3 6 ?
O8WA O8WA Gd5 133(2) 2 6 ?
O8WA O8WA Gd5 100(7) 3 3 ?
O8WA O8WA Gd5 133(2) 2 3 ?
Gd5 O8WA Gd5 88(4) 6 3 ?
Gd5 O9W Gd5 100(3) 4 . ?

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.171


_platon_squeeze_special_details  
;
A solvent mask was calculated and 920 electrons were 
found in a volume of 2190Å^3. 
According to TG and Elemental analysis, this is consistent 
with the presence of 
5.2[H2O] per formula unit.
;

