# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2410260'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H100 Dy4 N8 Ni8 O36, 6[H2O]'
_chemical_formula_sum            'C80 H112 Dy4 N8 Ni8 O42'
_chemical_formula_weight         2977.45
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.9513(16)
_cell_length_b                   19.9583(16)
_cell_length_c                   25.322(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.165(4)
_cell_angle_gamma                90
_cell_volume                     10388.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.493
_exptl_absorpt_coefficient_mu    4.338
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1262 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.8513.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             5888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 0.00 0.00 0.0210
-1.00 -1.00 0.00 0.0020
1.00 -1.00 -1.00 0.0110
-1.00 1.00 0.00 0.0310
0.00 0.00 1.00 0.0080
-2.00 0.00 -1.00 0.0320
1.00 1.00 1.00 0.0050

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            126728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_temperature      195(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9989
_reflns_number_total             12917
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12917
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+62.0498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          
'Disorder in ligands was handled using partial occupancies and restraints, affording a sensible model. Disordered water of crystallisation was removed using a solvent mask and the formula adjusted to reflect this. Residula denstiy of 1.8 is located around 1 Ang from a heavy atom position.,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C29-C28 = C29-C28A
 1.54 with sigma of 0.02
 N3-C28 = N3-C28A
 1.45 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N3, C29, C28, C28A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: H29A(0.65) H29B(0.65) H29C(0.35) H29D(0.35) C28(0.65) H28A(0.65)
 H28B(0.65) C28A(0.35) H28C(0.35) H28D(0.35)
5.a Rotating group:
 O8(H8A,H8B), O13(H13A,H13B)
5.b Ternary CH refined with riding coordinates:
 O3(H3), O9(H9), O12(H12), O14(H14)
5.c Secondary CH2 refined with riding coordinates:
 C8(H8C,H8D), C9(H9A,H9B), C19(H19A,H19B), C20(H20A,H20B), C29(H29A,H29B),
 C29(H29C,H29D), C37(H37A,H37B), C38(H38A,H38B), C28(H28A,H28B), C28A(H28C,H28D)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C13(H13), C14(H14A), C15(H15),
 C16(H16), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C31(H31),
  C32(H32), C33(H33), C34(H34), C36(H36)
5.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.59170(2) 0.51589(2) 0.78176(2) 0.03502(7) Uani 1 1 d . . . . .
Dy2 Dy 0.59311(2) 0.32080(2) 0.77104(2) 0.03272(7) Uani 1 1 d . . . . .
Ni1 Ni 0.52898(4) 0.62828(3) 0.69813(3) 0.04522(17) Uani 1 1 d . . . . .
Ni2 Ni 0.71487(3) 0.43260(3) 0.75074(3) 0.04264(16) Uani 1 1 d . . . . .
Ni3 Ni 0.68388(3) 0.40129(4) 0.86477(3) 0.04417(17) Uani 1 1 d . . . . .
Ni4 Ni 0.50062(3) 0.20515(3) 0.68771(3) 0.04130(16) Uani 1 1 d . . . . .
O1 O 0.4982(2) 0.6346(2) 0.61869(16) 0.0550(10) Uani 1 1 d . . . . .
O2 O 0.56089(19) 0.62964(17) 0.78035(15) 0.0445(9) Uani 1 1 d . . . . .
O3 O 0.51359(17) 0.52695(17) 0.70152(14) 0.0382(8) Uani 1 1 d . . . . .
H3 H 0.5227 0.5007 0.6702 0.057 Uiso 1 1 calc R U . . .
O4 O 0.6362(2) 0.5774(2) 0.71623(19) 0.0614(12) Uani 1 1 d . . . . .
O5 O 0.7139(2) 0.5144(2) 0.6958(2) 0.0694(13) Uani 1 1 d . . . . .
O6 O 0.7396(2) 0.3756(2) 0.69282(17) 0.0530(10) Uani 1 1 d . . . . .
O7 O 0.69862(17) 0.48545(18) 0.81779(16) 0.0449(9) Uani 1 1 d . . . . .
O8 O 0.61504(19) 0.5584(2) 0.87368(15) 0.0480(9) Uani 1 1 d . . . . .
H8A H 0.6248 0.5250 0.8960 0.072 Uiso 1 1 d R U . . .
H8B H 0.5797 0.5753 0.8815 0.072 Uiso 1 1 d R U . . .
O9 O 0.61510(17) 0.42171(16) 0.72966(14) 0.0365(7) Uani 1 1 d . . . . .
H9 H 0.5968 0.4246 0.6902 0.055 Uiso 1 1 calc R U . . .
O10 O 0.67512(19) 0.4513(2) 0.93098(15) 0.0511(10) Uani 1 1 d . . . . .
O11 O 0.70357(16) 0.35069(17) 0.79917(15) 0.0403(8) Uani 1 1 d . . . . .
O12 O 0.58942(16) 0.41659(16) 0.82695(14) 0.0348(7) Uani 1 1 d . . . . .
H12 H 0.5566 0.4142 0.8508 0.052 Uiso 1 1 calc R U . . .
O13 O 0.65317(19) 0.27533(19) 0.70733(16) 0.0488(9) Uani 1 1 d . . . . .
H13A H 0.6262 0.2622 0.6781 0.073 Uiso 1 1 d R U . . .
H13B H 0.6762 0.3072 0.6958 0.073 Uiso 1 1 d R U . . .
O14 O 0.50787(16) 0.30782(16) 0.69924(14) 0.0348(7) Uani 1 1 d . . . . .
H14 H 0.5117 0.3343 0.6665 0.052 Uiso 1 1 calc R U . . .
O15 O 0.5717(2) 0.1913(2) 0.64679(16) 0.0514(10) Uani 1 1 d . . . . .
O16 O 0.43248(17) 0.20678(16) 0.73639(15) 0.0409(8) Uani 1 1 d . . . . .
O17 O 0.4364(2) 0.2220(2) 0.61148(17) 0.0595(11) Uani 1 1 d . . . . .
O18 O 0.36837(19) 0.2956(2) 0.63524(16) 0.0534(10) Uani 1 1 d . . . . .
N1 N 0.5596(3) 0.7221(2) 0.7030(2) 0.0535(12) Uani 1 1 d . . . . .
N2 N 0.8074(2) 0.4574(3) 0.7804(2) 0.0544(13) Uani 1 1 d . . . . .
N3 N 0.7692(3) 0.3641(3) 0.9003(2) 0.0667(15) Uani 1 1 d D U . . .
N4 N 0.4720(2) 0.1094(2) 0.6768(2) 0.0483(11) Uani 1 1 d . . . . .
C1 C 0.5012(3) 0.6889(3) 0.5888(3) 0.0545(15) Uani 1 1 d . . . . .
C2 C 0.4742(4) 0.6846(4) 0.5335(3) 0.073(2) Uani 1 1 d . . . . .
H2 H 0.4547 0.6439 0.5192 0.088 Uiso 1 1 calc R U . . .
C3 C 0.4755(5) 0.7387(5) 0.4997(3) 0.090(3) Uani 1 1 d . . . . .
H3A H 0.4563 0.7348 0.4626 0.108 Uiso 1 1 calc R U . . .
C4 C 0.5045(4) 0.7983(4) 0.5191(3) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.5057 0.8350 0.4955 0.095 Uiso 1 1 calc R U . . .
C5 C 0.5313(3) 0.8041(4) 0.5723(3) 0.0657(18) Uani 1 1 d . . . . .
H5 H 0.5514 0.8450 0.5855 0.079 Uiso 1 1 calc R U . . .
C6 C 0.5297(3) 0.7497(3) 0.6085(3) 0.0553(15) Uani 1 1 d . . . . .
C7 C 0.5572(3) 0.7629(3) 0.6641(3) 0.0565(16) Uani 1 1 d . . . . .
H7 H 0.5754 0.8061 0.6725 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5861(4) 0.7438(3) 0.7591(3) 0.0647(18) Uani 1 1 d . . . . .
H8C H 0.5524 0.7688 0.7735 0.078 Uiso 1 1 calc R U . . .
H8D H 0.6238 0.7739 0.7596 0.078 Uiso 1 1 calc R U . . .
C9 C 0.6070(3) 0.6826(3) 0.7935(3) 0.0548(15) Uani 1 1 d . . . . .
H9A H 0.6501 0.6674 0.7878 0.066 Uiso 1 1 calc R U . . .
H9B H 0.6110 0.6945 0.8320 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6773(3) 0.5662(3) 0.6890(3) 0.0493(13) Uani 1 1 d . . . . .
C11 C 0.6886(4) 0.6148(4) 0.6467(3) 0.084(2) Uani 1 1 d . . . . .
H11A H 0.6475 0.6366 0.6308 0.126 Uiso 1 1 calc R U . . .
H11B H 0.7057 0.5909 0.6187 0.126 Uiso 1 1 calc R U . . .
H11C H 0.7201 0.6488 0.6631 0.126 Uiso 1 1 calc R U . . .
C12 C 0.7978(3) 0.3755(3) 0.6791(3) 0.0531(15) Uani 1 1 d . . . . .
C13 C 0.8061(4) 0.3399(4) 0.6345(3) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.7708 0.3145 0.6152 0.088 Uiso 1 1 calc R U . . .
C14 C 0.8650(5) 0.3401(5) 0.6168(4) 0.086(3) Uani 1 1 d . . . . .
H14A H 0.8692 0.3154 0.5856 0.103 Uiso 1 1 calc R U . . .
C15 C 0.9172(4) 0.3758(4) 0.6441(4) 0.086(3) Uani 1 1 d . . . . .
H15 H 0.9570 0.3767 0.6314 0.103 Uiso 1 1 calc R U . . .
C16 C 0.9113(4) 0.4096(3) 0.6889(4) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.9481 0.4330 0.7081 0.089 Uiso 1 1 calc R U . . .
C17 C 0.8534(3) 0.4119(3) 0.7086(3) 0.0575(17) Uani 1 1 d . . . . .
C18 C 0.8547(3) 0.4484(3) 0.7569(3) 0.0572(16) Uani 1 1 d . . . . .
H18 H 0.8951 0.4680 0.7731 0.069 Uiso 1 1 calc R U . . .
C19 C 0.8161(3) 0.4952(4) 0.8307(3) 0.0664(18) Uani 1 1 d . . . . .
H19A H 0.8516 0.5283 0.8322 0.080 Uiso 1 1 calc R U . . .
H19B H 0.8277 0.4644 0.8618 0.080 Uiso 1 1 calc R U . . .
C20 C 0.7516(3) 0.5314(3) 0.8330(3) 0.0641(18) Uani 1 1 d . . . . .
H20A H 0.7523 0.5482 0.8699 0.077 Uiso 1 1 calc R U . . .
H20B H 0.7460 0.5702 0.8082 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7205(3) 0.4578(3) 0.9747(2) 0.0519(14) Uani 1 1 d . . . . .
C22 C 0.7101(4) 0.5045(4) 1.0131(3) 0.074(2) Uani 1 1 d . . . . .
H22 H 0.6719 0.5312 1.0064 0.089 Uiso 1 1 calc R U . . .
C23 C 0.7546(5) 0.5124(5) 1.0608(3) 0.095(3) Uani 1 1 d . . . . .
H23 H 0.7461 0.5441 1.0865 0.113 Uiso 1 1 calc R U . . .
C24 C 0.8099(4) 0.4760(5) 1.0713(3) 0.095(3) Uani 1 1 d . . . . .
H24 H 0.8401 0.4822 1.1042 0.114 Uiso 1 1 calc R U . . .
C25 C 0.8223(4) 0.4299(5) 1.0345(3) 0.078(2) Uani 1 1 d . . . . .
H25 H 0.8609 0.4038 1.0424 0.093 Uiso 1 1 calc R U . . .
C26 C 0.7789(3) 0.4205(3) 0.9851(2) 0.0537(15) Uani 1 1 d . . . . .
C27 C 0.7984(3) 0.3745(4) 0.9480(3) 0.0652(18) Uani 1 1 d . . . . .
H27 H 0.8369 0.3494 0.9603 0.078 Uiso 1 1 calc R U . . .
C29 C 0.7544(3) 0.3040(3) 0.8150(3) 0.0545(14) Uani 1 1 d D U . . .
H29A H 0.7762 0.2952 0.7843 0.065 Uiso 0.65 1 calc R U P A 1
H29B H 0.7360 0.2612 0.8249 0.065 Uiso 0.65 1 calc R U P A 1
H29C H 0.7917 0.3174 0.7986 0.065 Uiso 0.35 1 calc R U P B 2
H29D H 0.7394 0.2596 0.8001 0.065 Uiso 0.35 1 calc R U P B 2
C30 C 0.5759(3) 0.1406(3) 0.6141(2) 0.0490(14) Uani 1 1 d . . . . .
C31 C 0.6242(3) 0.1429(4) 0.5827(3) 0.0617(17) Uani 1 1 d . . . . .
H31 H 0.6535 0.1797 0.5865 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6300(4) 0.0923(4) 0.5461(3) 0.077(2) Uani 1 1 d . . . . .
H32 H 0.6631 0.0947 0.5253 0.092 Uiso 1 1 calc R U . . .
C33 C 0.5875(4) 0.0384(5) 0.5400(3) 0.081(2) Uani 1 1 d . . . . .
H33 H 0.5913 0.0042 0.5147 0.097 Uiso 1 1 calc R U . . .
C34 C 0.5401(4) 0.0344(4) 0.5702(3) 0.0665(19) Uani 1 1 d . . . . .
H34 H 0.5111 -0.0027 0.5652 0.080 Uiso 1 1 calc R U . . .
C35 C 0.5332(3) 0.0838(3) 0.6084(2) 0.0525(15) Uani 1 1 d . . . . .
C36 C 0.4847(3) 0.0715(3) 0.6399(3) 0.0533(15) Uani 1 1 d . . . . .
H36 H 0.4598 0.0317 0.6326 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4215(3) 0.0916(3) 0.7075(3) 0.0566(16) Uani 1 1 d . . . . .
H37A H 0.4417 0.0694 0.7416 0.068 Uiso 1 1 calc R U . . .
H37B H 0.3902 0.0599 0.6863 0.068 Uiso 1 1 calc R U . . .
C38 C 0.3864(3) 0.1541(3) 0.7193(3) 0.0514(14) Uani 1 1 d . . . . .
H38A H 0.3553 0.1683 0.6867 0.062 Uiso 1 1 calc R U . . .
H38B H 0.3615 0.1447 0.7480 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3896(3) 0.2633(3) 0.6004(2) 0.0456(13) Uani 1 1 d . . . . .
C40 C 0.3582(4) 0.2712(4) 0.5431(3) 0.078(2) Uani 1 1 d . . . . .
H40A H 0.3822 0.2452 0.5205 0.117 Uiso 1 1 calc R U . . .
H40B H 0.3583 0.3186 0.5331 0.117 Uiso 1 1 calc R U . . .
H40C H 0.3132 0.2550 0.5377 0.117 Uiso 1 1 calc R U . . .
C28 C 0.8032(5) 0.3297(5) 0.8619(4) 0.058(2) Uani 0.65 1 d D U P C 1
H28A H 0.8292 0.2919 0.8802 0.070 Uiso 0.65 1 calc R U P C 1
H28B H 0.8333 0.3614 0.8491 0.070 Uiso 0.65 1 calc R U P C 1
C28A C 0.7783(11) 0.2967(9) 0.8762(6) 0.069(5) Uani 0.35 1 d D U P C 2
H28C H 0.7526 0.2622 0.8909 0.082 Uiso 0.35 1 calc R U P C 2
H28D H 0.8247 0.2835 0.8844 0.082 Uiso 0.35 1 calc R U P C 2


_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
Dy1 O2 2.359(4) . ?
Dy1 O3 2.336(4) 2_656 ?
Dy1 O3 2.360(3) . ?
Dy1 O4 2.393(4) . ?
Dy1 O7 2.330(4) . ?
Dy1 O8 2.436(4) . ?
Dy1 O9 2.401(3) . ?
Dy1 O12 2.294(3) . ?
Dy2 O9 2.357(3) . ?
Dy2 O11 2.362(3) . ?
Dy2 O12 2.389(3) . ?
Dy2 O13 2.408(4) . ?
Dy2 O14 2.303(3) . ?
Dy2 O14 2.393(3) 2_656 ?
Dy2 O16 2.337(3) 2_656 ?
Dy2 O18 2.407(4) 2_656 ?
Ni1 Dy1 3.4904(8) 2_656 ?
Ni1 O1 1.994(4) . ?
Ni1 O2 2.060(4) . ?
Ni1 O2 2.059(4) 2_656 ?
Ni1 O3 2.052(3) . ?
Ni1 N1 1.976(5) . ?
Ni2 O5 2.144(5) . ?
Ni2 O6 2.003(4) . ?
Ni2 O7 2.082(4) . ?
Ni2 O9 2.066(3) . ?
Ni2 O11 2.084(4) . ?
Ni2 N2 2.001(5) . ?
Ni3 O7 2.115(4) . ?
Ni3 O10 1.990(4) . ?
Ni3 O11 2.053(4) . ?
Ni3 O12 2.048(3) . ?
Ni3 O18 2.376(4) 2_656 ?
Ni3 N3 1.982(5) . ?
Ni4 Dy2 3.3270(7) 2_656 ?
Ni4 O14 2.071(3) . ?
Ni4 O15 1.992(4) . ?
Ni4 O16 2.059(4) . ?
Ni4 O16 2.149(4) 2_656 ?
Ni4 O17 2.155(4) . ?
Ni4 N4 2.006(5) . ?
O1 C1 1.331(7) . ?
O2 Ni1 2.059(4) 2_656 ?
O2 C9 1.427(7) . ?
O3 Dy1 2.336(4) 2_656 ?
O3 H3 1.0000 . ?
O4 C10 1.223(7) . ?
O5 C10 1.278(7) . ?
O6 C12 1.331(7) . ?
O7 C20 1.434(6) . ?
O8 H8A 0.8718 . ?
O8 H8B 0.8715 . ?
O9 H9 1.0000 . ?
O10 C21 1.319(7) . ?
O11 C29 1.413(6) . ?
O12 H12 1.0000 . ?
O13 H13A 0.8807 . ?
O13 H13B 0.8813 . ?
O14 Dy2 2.393(3) 2_656 ?
O14 H14 1.0000 . ?
O15 C30 1.320(6) . ?
O16 Dy2 2.337(3) 2_656 ?
O16 Ni4 2.149(4) 2_656 ?
O16 C38 1.437(6) . ?
O17 C39 1.269(7) . ?
O18 Dy2 2.407(4) 2_656 ?
O18 Ni3 2.376(4) 2_656 ?
O18 C39 1.243(7) . ?
N1 C7 1.271(7) . ?
N1 C8 1.485(8) . ?
N2 C18 1.265(8) . ?
N2 C19 1.461(9) . ?
N3 C27 1.260(8) . ?
N3 C28 1.481(10) . ?
N3 C28A 1.505(15) . ?
N4 C36 1.269(7) . ?
N4 C37 1.471(9) . ?
C1 C2 1.408(9) . ?
C1 C6 1.401(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.383(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(9) . ?
C6 C7 1.438(9) . ?
C7 H7 0.9500 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C8 C9 1.517(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.497(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.375(10) . ?
C12 C17 1.450(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(11) . ?
C14 H14A 0.9500 . ?
C14 C15 1.373(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.348(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(9) . ?
C17 C18 1.419(10) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.544(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.392(9) . ?
C21 C26 1.414(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.351(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(9) . ?
C26 C27 1.430(10) . ?
C27 H27 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C28 1.502(10) . ?
C29 C28A 1.542(15) . ?
C30 C31 1.404(9) . ?
C30 C35 1.433(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.410(8) . ?
C35 C36 1.430(10) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.482(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?

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
O2 Dy1 O3 75.81(12) . . ?
O2 Dy1 O4 68.78(14) . . ?
O2 Dy1 O8 71.51(13) . . ?
O2 Dy1 O9 146.07(12) . . ?
O3 Dy1 O2 69.30(13) 2_656 . ?
O3 Dy1 O3 68.00(14) 2_656 . ?
O3 Dy1 O4 125.84(15) 2_656 . ?
O3 Dy1 O4 69.71(15) . . ?
O3 Dy1 O8 140.13(13) . . ?
O3 Dy1 O8 79.38(13) 2_656 . ?
O3 Dy1 O9 118.29(12) 2_656 . ?
O3 Dy1 O9 77.38(12) . . ?
O4 Dy1 O8 116.80(14) . . ?
O4 Dy1 O9 82.65(13) . . ?
O7 Dy1 O2 119.77(13) . . ?
O7 Dy1 O3 144.64(13) . . ?
O7 Dy1 O3 145.47(13) . 2_656 ?
O7 Dy1 O4 86.06(16) . . ?
O7 Dy1 O8 73.56(13) . . ?
O7 Dy1 O9 74.21(12) . . ?
O9 Dy1 O8 140.63(13) . . ?
O12 Dy1 O2 143.82(12) . . ?
O12 Dy1 O3 115.62(12) . . ?
O12 Dy1 O3 83.08(12) . 2_656 ?
O12 Dy1 O4 146.89(14) . . ?
O12 Dy1 O7 71.98(13) . . ?
O12 Dy1 O8 81.03(12) . . ?
O12 Dy1 O9 67.90(12) . . ?
O9 Dy2 O11 69.74(12) . . ?
O9 Dy2 O12 67.11(12) . . ?
O9 Dy2 O13 81.47(12) . . ?
O9 Dy2 O14 119.55(11) . 2_656 ?
O9 Dy2 O18 124.03(14) . 2_656 ?
O11 Dy2 O12 76.20(12) . . ?
O11 Dy2 O13 71.86(13) . . ?
O11 Dy2 O14 143.78(12) . 2_656 ?
O11 Dy2 O18 68.51(13) . 2_656 ?
O12 Dy2 O13 141.25(13) . . ?
O12 Dy2 O14 76.60(11) . 2_656 ?
O12 Dy2 O18 68.03(13) . 2_656 ?
O14 Dy2 O9 86.19(12) . . ?
O14 Dy2 O11 146.20(12) . . ?
O14 Dy2 O12 116.66(11) . . ?
O14 Dy2 O13 81.64(13) . . ?
O14 Dy2 O13 141.13(12) 2_656 . ?
O14 Dy2 O14 68.81(14) . 2_656 ?
O14 Dy2 O16 72.31(12) . 2_656 ?
O14 Dy2 O18 79.36(13) 2_656 2_656 ?
O14 Dy2 O18 144.64(13) . 2_656 ?
O16 Dy2 O9 149.08(12) 2_656 . ?
O16 Dy2 O11 117.80(12) 2_656 . ?
O16 Dy2 O12 142.53(12) 2_656 . ?
O16 Dy2 O13 73.78(13) 2_656 . ?
O16 Dy2 O14 73.55(12) 2_656 2_656 ?
O16 Dy2 O18 84.50(14) 2_656 2_656 ?
O18 Dy2 O13 117.59(14) 2_656 . ?
O1 Ni1 Dy1 94.94(12) . 2_656 ?
O1 Ni1 O2 97.63(17) . 2_656 ?
O1 Ni1 O2 175.62(15) . . ?
O1 Ni1 O3 94.69(15) . . ?
O2 Ni1 Dy1 87.91(10) . 2_656 ?
O2 Ni1 Dy1 40.93(10) 2_656 2_656 ?
O2 Ni1 O2 82.35(16) 2_656 . ?
O3 Ni1 Dy1 40.23(10) . 2_656 ?
O3 Ni1 O2 89.64(14) . . ?
O3 Ni1 O2 80.96(14) . 2_656 ?
N1 Ni1 Dy1 146.67(16) . 2_656 ?
N1 Ni1 O1 92.34(19) . . ?
N1 Ni1 O2 105.86(18) . 2_656 ?
N1 Ni1 O2 83.47(18) . . ?
N1 Ni1 O3 169.49(19) . . ?
O6 Ni2 O5 85.92(18) . . ?
O6 Ni2 O7 172.57(16) . . ?
O6 Ni2 O9 98.26(16) . . ?
O6 Ni2 O11 93.44(15) . . ?
O7 Ni2 O5 99.27(17) . . ?
O7 Ni2 O11 82.09(15) . . ?
O9 Ni2 O5 91.73(17) . . ?
O9 Ni2 O7 86.96(14) . . ?
O9 Ni2 O11 81.08(13) . . ?
O11 Ni2 O5 172.63(17) . . ?
N2 Ni2 O5 86.7(2) . . ?
N2 Ni2 O6 92.7(2) . . ?
N2 Ni2 O7 82.40(19) . . ?
N2 Ni2 O9 168.84(19) . . ?
N2 Ni2 O11 100.67(18) . . ?
O7 Ni3 O18 145.30(14) . 2_656 ?
O10 Ni3 O7 97.05(16) . . ?
O10 Ni3 O11 173.83(16) . . ?
O10 Ni3 O12 94.63(15) . . ?
O10 Ni3 O18 109.12(16) . 2_656 ?
O11 Ni3 O7 82.04(15) . . ?
O11 Ni3 O18 74.23(15) . 2_656 ?
O12 Ni3 O7 81.47(13) . . ?
O12 Ni3 O11 91.28(13) . . ?
O12 Ni3 O18 74.26(13) . 2_656 ?
N3 Ni3 O7 109.6(2) . . ?
N3 Ni3 O10 91.6(2) . . ?
N3 Ni3 O11 83.04(19) . . ?
N3 Ni3 O12 166.6(2) . . ?
N3 Ni3 O18 92.4(2) . 2_656 ?
O14 Ni4 Dy2 45.66(9) . 2_656 ?
O14 Ni4 O16 80.89(13) . 2_656 ?
O14 Ni4 O17 89.32(15) . . ?
O15 Ni4 Dy2 143.72(12) . 2_656 ?
O15 Ni4 O14 99.73(15) . . ?
O15 Ni4 O16 92.49(16) . 2_656 ?
O15 Ni4 O16 171.37(16) . . ?
O15 Ni4 O17 87.47(17) . . ?
O15 Ni4 N4 91.70(19) . . ?
O16 Ni4 Dy2 44.06(9) . 2_656 ?
O16 Ni4 Dy2 91.79(9) 2_656 2_656 ?
O16 Ni4 O14 86.59(13) . . ?
O16 Ni4 O16 82.65(15) . 2_656 ?
O16 Ni4 O17 170.06(15) 2_656 . ?
O16 Ni4 O17 98.55(16) . . ?
O17 Ni4 Dy2 82.47(12) . 2_656 ?
N4 Ni4 Dy2 121.69(15) . 2_656 ?
N4 Ni4 O14 166.86(17) . . ?
N4 Ni4 O16 82.75(18) . . ?
N4 Ni4 O16 105.24(16) . 2_656 ?
N4 Ni4 O17 84.70(18) . . ?
C1 O1 Ni1 125.7(4) . . ?
Ni1 O2 Dy1 92.12(13) . . ?
Ni1 O2 Dy1 104.18(15) 2_656 . ?
Ni1 O2 Ni1 97.63(16) 2_656 . ?
C9 O2 Dy1 122.6(4) . . ?
C9 O2 Ni1 124.0(4) . 2_656 ?
C9 O2 Ni1 108.6(3) . . ?
Dy1 O3 Dy1 110.91(14) 2_656 . ?
Dy1 O3 H3 115.3 . . ?
Dy1 O3 H3 115.3 2_656 . ?
Ni1 O3 Dy1 92.27(13) . . ?
Ni1 O3 Dy1 105.20(15) . 2_656 ?
Ni1 O3 H3 115.3 . . ?
C10 O4 Dy1 135.1(4) . . ?
C10 O5 Ni2 129.3(4) . . ?
C12 O6 Ni2 124.9(4) . . ?
Ni2 O7 Dy1 96.28(14) . . ?
Ni2 O7 Ni3 96.95(15) . . ?
Ni3 O7 Dy1 101.15(14) . . ?
C20 O7 Dy1 125.0(4) . . ?
C20 O7 Ni2 107.6(4) . . ?
C20 O7 Ni3 123.1(4) . . ?
Dy1 O8 H8A 109.4 . . ?
Dy1 O8 H8B 109.3 . . ?
H8A O8 H8B 104.5 . . ?
Dy1 O9 H9 115.1 . . ?
Dy2 O9 Dy1 110.27(14) . . ?
Dy2 O9 H9 115.1 . . ?
Ni2 O9 Dy1 94.57(13) . . ?
Ni2 O9 Dy2 104.49(14) . . ?
Ni2 O9 H9 115.1 . . ?
C21 O10 Ni3 126.0(4) . . ?
Ni2 O11 Dy2 103.71(14) . . ?
Ni3 O11 Dy2 91.70(13) . . ?
Ni3 O11 Ni2 98.85(15) . . ?
C29 O11 Dy2 124.0(3) . . ?
C29 O11 Ni2 121.3(4) . . ?
C29 O11 Ni3 110.7(3) . . ?
Dy1 O12 Dy2 112.93(14) . . ?
Dy1 O12 H12 115.2 . . ?
Dy2 O12 H12 115.2 . . ?
Ni3 O12 Dy1 104.51(14) . . ?
Ni3 O12 Dy2 91.06(12) . . ?
Ni3 O12 H12 115.2 . . ?
Dy2 O13 H13A 110.0 . . ?
Dy2 O13 H13B 109.9 . . ?
H13A O13 H13B 103.9 . . ?
Dy2 O14 Dy2 109.70(14) . 2_656 ?
Dy2 O14 H14 114.9 . . ?
Dy2 O14 H14 114.9 2_656 . ?
Ni4 O14 Dy2 96.09(13) . 2_656 ?
Ni4 O14 Dy2 104.30(14) . . ?
Ni4 O14 H14 114.9 . . ?
C30 O15 Ni4 125.4(4) . . ?
Ni4 O16 Dy2 100.75(13) 2_656 2_656 ?
Ni4 O16 Dy2 98.17(14) . 2_656 ?
Ni4 O16 Ni4 97.32(15) . 2_656 ?
C38 O16 Dy2 123.9(3) . 2_656 ?
C38 O16 Ni4 122.8(3) . 2_656 ?
C38 O16 Ni4 108.2(3) . . ?
C39 O17 Ni4 128.3(4) . . ?
Ni3 O18 Dy2 83.19(13) 2_656 2_656 ?
C39 O18 Dy2 135.2(4) . 2_656 ?
C39 O18 Ni3 133.6(4) . 2_656 ?
C7 N1 Ni1 126.5(5) . . ?
C7 N1 C8 120.4(5) . . ?
C8 N1 Ni1 113.2(4) . . ?
C18 N2 Ni2 125.4(5) . . ?
C18 N2 C19 120.4(5) . . ?
C19 N2 Ni2 113.8(4) . . ?
C27 N3 Ni3 127.0(5) . . ?
C27 N3 C28 119.8(6) . . ?
C27 N3 C28A 117.3(8) . . ?
C28 N3 Ni3 112.5(5) . . ?
C28A N3 Ni3 108.9(8) . . ?
C36 N4 Ni4 124.6(5) . . ?
C36 N4 C37 121.3(5) . . ?
C37 N4 Ni4 112.6(3) . . ?
O1 C1 C2 117.5(6) . . ?
O1 C1 C6 124.5(6) . . ?
C6 C1 C2 118.0(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(8) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.8(8) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(7) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.4(7) . . ?
C1 C6 C7 124.7(6) . . ?
C5 C6 C7 115.9(6) . . ?
N1 C7 C6 126.2(6) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
N1 C8 H8C 109.9 . . ?
N1 C8 H8D 109.9 . . ?
N1 C8 C9 109.1(5) . . ?
H8C C8 H8D 108.3 . . ?
C9 C8 H8C 109.9 . . ?
C9 C8 H8D 109.9 . . ?
O2 C9 C8 110.8(5) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O4 C10 O5 122.8(6) . . ?
O4 C10 C11 120.8(6) . . ?
O5 C10 C11 116.5(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 C13 118.9(7) . . ?
O6 C12 C17 123.4(6) . . ?
C13 C12 C17 117.8(6) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(9) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(8) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 123.0(9) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C12 117.7(7) . . ?
C16 C17 C18 116.7(7) . . ?
C18 C17 C12 125.5(5) . . ?
N2 C18 C17 126.3(6) . . ?
N2 C18 H18 116.8 . . ?
C17 C18 H18 116.8 . . ?
N2 C19 H19A 110.1 . . ?
N2 C19 H19B 110.1 . . ?
N2 C19 C20 108.1(5) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
O7 C20 C19 109.1(5) . . ?
O7 C20 H20A 109.9 . . ?
O7 C20 H20B 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O10 C21 C22 117.9(6) . . ?
O10 C21 C26 124.2(6) . . ?
C22 C21 C26 117.9(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(8) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(7) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(8) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C27 124.3(6) . . ?
C25 C26 C21 118.8(7) . . ?
C25 C26 C27 116.9(7) . . ?
N3 C27 C26 126.0(6) . . ?
N3 C27 H27 117.0 . . ?
C26 C27 H27 117.0 . . ?
O11 C29 H29A 109.4 . . ?
O11 C29 H29B 109.4 . . ?
O11 C29 H29C 108.5 . . ?
O11 C29 H29D 108.5 . . ?
O11 C29 C28 111.1(6) . . ?
O11 C29 C28A 115.3(8) . . ?
H29A C29 H29B 108.0 . . ?
H29C C29 H29D 107.5 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28A C29 H29C 108.5 . . ?
C28A C29 H29D 108.5 . . ?
O15 C30 C31 118.2(6) . . ?
O15 C30 C35 123.6(6) . . ?
C31 C30 C35 118.3(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(7) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(8) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(7) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C30 118.6(7) . . ?
C34 C35 C36 116.2(6) . . ?
C36 C35 C30 125.2(5) . . ?
N4 C36 C35 125.6(6) . . ?
N4 C36 H36 117.2 . . ?
C35 C36 H36 117.2 . . ?
N4 C37 H37A 109.8 . . ?
N4 C37 H37B 109.8 . . ?
N4 C37 C38 109.5(5) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
O16 C38 C37 109.9(5) . . ?
O16 C38 H38A 109.7 . . ?
O16 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O17 C39 C40 117.6(5) . . ?
O18 C39 O17 123.2(5) . . ?
O18 C39 C40 119.1(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C28 C29 109.7(7) . . ?
N3 C28 H28A 109.7 . . ?
N3 C28 H28B 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N3 C28A C29 106.4(10) . . ?
N3 C28A H28C 110.5 . . ?
N3 C28A H28D 110.5 . . ?
C29 C28A H28C 110.5 . . ?
C29 C28A H28D 110.5 . . ?
H28C C28A H28D 108.6 . . ?

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
Dy1 O2 C9 C8 144.4(4) . . . . ?
Dy1 O4 C10 O5 -8.4(10) . . . . ?
Dy1 O4 C10 C11 173.6(5) . . . . ?
Dy1 O7 C20 C19 -155.1(4) . . . . ?
Dy2 O11 C29 C28 -141.1(5) . . . . ?
Dy2 O11 C29 C28A -101.5(11) . . . . ?
Dy2 O16 C38 C37 156.0(4) 2_656 . . . ?
Dy2 O18 C39 O17 15.2(9) 2_656 . . . ?
Dy2 O18 C39 C40 -166.6(5) 2_656 . . . ?
Ni1 O1 C1 C2 -177.1(5) . . . . ?
Ni1 O1 C1 C6 3.4(9) . . . . ?
Ni1 O2 C9 C8 39.3(6) . . . . ?
Ni1 O2 C9 C8 -74.1(6) 2_656 . . . ?
Ni1 N1 C7 C6 2.3(10) . . . . ?
Ni1 N1 C8 C9 22.4(7) . . . . ?
Ni2 O5 C10 O4 2.2(10) . . . . ?
Ni2 O5 C10 C11 -179.8(5) . . . . ?
Ni2 O6 C12 C13 -172.4(4) . . . . ?
Ni2 O6 C12 C17 7.0(7) . . . . ?
Ni2 O7 C20 C19 -43.8(6) . . . . ?
Ni2 O11 C29 C28 80.9(7) . . . . ?
Ni2 O11 C29 C28A 120.5(11) . . . . ?
Ni2 N2 C18 C17 -8.5(9) . . . . ?
Ni2 N2 C19 C20 -25.1(7) . . . . ?
Ni3 O7 C20 C19 67.2(7) . . . . ?
Ni3 O10 C21 C22 168.4(5) . . . . ?
Ni3 O10 C21 C26 -11.6(9) . . . . ?
Ni3 O11 C29 C28 -34.1(7) . . . . ?
Ni3 O11 C29 C28A 5.6(12) . . . . ?
Ni3 O18 C39 O17 151.9(4) 2_656 . . . ?
Ni3 O18 C39 C40 -29.9(9) 2_656 . . . ?
Ni3 N3 C27 C26 -6.3(12) . . . . ?
Ni3 N3 C28 C29 -26.8(9) . . . . ?
Ni3 N3 C28A C29 42.2(16) . . . . ?
Ni4 O15 C30 C31 171.5(4) . . . . ?
Ni4 O15 C30 C35 -7.7(8) . . . . ?
Ni4 O16 C38 C37 42.4(6) . . . . ?
Ni4 O16 C38 C37 -69.5(6) 2_656 . . . ?
Ni4 O17 C39 O18 -9.5(9) . . . . ?
Ni4 O17 C39 C40 172.3(5) . . . . ?
Ni4 N4 C36 C35 16.0(8) . . . . ?
Ni4 N4 C37 C38 23.3(6) . . . . ?
O1 C1 C2 C3 -179.7(7) . . . . ?
O1 C1 C6 C5 178.5(6) . . . . ?
O1 C1 C6 C7 -2.8(10) . . . . ?
O6 C12 C13 C14 177.3(6) . . . . ?
O6 C12 C17 C16 -177.9(5) . . . . ?
O6 C12 C17 C18 4.0(9) . . . . ?
O10 C21 C22 C23 177.9(7) . . . . ?
O10 C21 C26 C25 -177.2(6) . . . . ?
O10 C21 C26 C27 4.7(10) . . . . ?
O11 C29 C28 N3 40.0(9) . . . . ?
O11 C29 C28A N3 -31.1(18) . . . . ?
O15 C30 C31 C32 -177.9(6) . . . . ?
O15 C30 C35 C34 176.7(5) . . . . ?
O15 C30 C35 C36 -5.4(9) . . . . ?
N1 C8 C9 O2 -40.9(8) . . . . ?
N2 C19 C20 O7 45.8(8) . . . . ?
N4 C37 C38 O16 -43.6(7) . . . . ?
C1 C2 C3 C4 1.1(14) . . . . ?
C1 C6 C7 N1 -0.3(11) . . . . ?
C2 C1 C6 C5 -1.0(9) . . . . ?
C2 C1 C6 C7 177.7(6) . . . . ?
C2 C3 C4 C5 -0.8(14) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
C4 C5 C6 C1 1.3(10) . . . . ?
C4 C5 C6 C7 -177.5(7) . . . . ?
C5 C6 C7 N1 178.5(6) . . . . ?
C6 C1 C2 C3 -0.1(11) . . . . ?
C7 N1 C8 C9 -158.8(6) . . . . ?
C8 N1 C7 C6 -176.4(6) . . . . ?
C12 C13 C14 C15 0.6(12) . . . . ?
C12 C17 C18 N2 -3.3(10) . . . . ?
C13 C12 C17 C16 1.5(8) . . . . ?
C13 C12 C17 C18 -176.6(6) . . . . ?
C13 C14 C15 C16 1.4(12) . . . . ?
C14 C15 C16 C17 -2.0(12) . . . . ?
C15 C16 C17 C12 0.5(10) . . . . ?
C15 C16 C17 C18 178.8(7) . . . . ?
C16 C17 C18 N2 178.6(6) . . . . ?
C17 C12 C13 C14 -2.0(10) . . . . ?
C18 N2 C19 C20 148.4(6) . . . . ?
C19 N2 C18 C17 178.8(6) . . . . ?
C21 C22 C23 C24 0.9(14) . . . . ?
C21 C26 C27 N3 5.0(12) . . . . ?
C22 C21 C26 C25 2.8(10) . . . . ?
C22 C21 C26 C27 -175.4(7) . . . . ?
C22 C23 C24 C25 -0.4(15) . . . . ?
C23 C24 C25 C26 1.1(14) . . . . ?
C24 C25 C26 C21 -2.3(11) . . . . ?
C24 C25 C26 C27 175.9(8) . . . . ?
C25 C26 C27 N3 -173.1(8) . . . . ?
C26 C21 C22 C23 -2.1(11) . . . . ?
C27 N3 C28 C29 162.1(7) . . . . ?
C27 N3 C28A C29 -164.5(10) . . . . ?
C30 C31 C32 C33 0.2(11) . . . . ?
C30 C35 C36 N4 0.8(9) . . . . ?
C31 C30 C35 C34 -2.5(8) . . . . ?
C31 C30 C35 C36 175.4(5) . . . . ?
C31 C32 C33 C34 -0.6(11) . . . . ?
C32 C33 C34 C35 -0.6(11) . . . . ?
C33 C34 C35 C30 2.2(9) . . . . ?
C33 C34 C35 C36 -175.9(6) . . . . ?
C34 C35 C36 N4 178.8(6) . . . . ?
C35 C30 C31 C32 1.4(9) . . . . ?
C36 N4 C37 C38 -143.2(5) . . . . ?
C37 N4 C36 C35 -179.1(5) . . . . ?
C28 N3 C27 C26 163.3(8) . . . . ?
C28A N3 C27 C26 -154.1(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.182 0.182 0.000 806.1 128.7 '12 H2O'
2 -0.788 0.788 0.500 806.1 128.7 '12 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2410262'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H100 N8 Ni8 O36 Y4, 10[H2O]'
_chemical_formula_sum            'C80 H120 N8 Ni8 O46 Y4'
_chemical_formula_weight         2755.15
_chemical_melting_point          ?
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'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.9054(7)
_cell_length_b                   19.9035(6)
_cell_length_c                   26.4714(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.3760(10)
_cell_angle_gamma                90
_cell_volume                     10798.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.435
_shelx_estimated_absorpt_T_min   0.344
_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8872.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            85906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.757
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7166
_reflns_number_total             13988
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         13988
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+23.4091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          
'Density associated with disordere water of crystallisation was removed via the use of a solvent mask. This has been reflected in the reported formula. Residual density of 1.4 is located around 1 Ang from a heavy atom position. Disorder in ligands has been handled using parial occupancies and restraints, affording a sensible model.,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C30-C31 = C29-C31
 1.54 with sigma of 0.02
 N3-C30 = N3-C29
 1.45 with sigma of 0.02
 C34-C32 = C33-C32 = C12-C10 = C11-C10
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C35, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C32, O17, O19, C33, O16, O18, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C29, C31, C30, O13, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: H31A(0.6) H31B(0.6) H31C(0.4) H31D(0.4) O5(0.5) O7(0.5) O17(0.5)
 O19(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C29(0.6) H29A(0.6) H29B(0.6)
 C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) O6(0.5) O8(0.5) O16(0.5) O18(0.5)
 C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C30(0.4) H30A(0.4) H30B(0.4) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5)
5.a Rotating group:
 O3(H3A,H3B), O15(H15A,H15B)
5.b Ternary CH refined with riding coordinates:
 O4(H4), O11(H11), O14(H14), O20(H20)
5.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C20(H20A,H20B), C21(H21A,H21B), C31(H31A,H31B),
 C31(H31C,H31D), C42(H42A,H42B), C43(H43A,H43B), C29(H29A,H29B), C30(H30A,H30B)
5.d Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C33(H33A,H33B,H33C), C11(H11A,H11B,H11C), C34(H34A,H34B,
 H34C)
5.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C5(H5), C7(H7), C14(H14A), C15(H15), C16(H16),
 C17(H17), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C36(H36),
  C37(H37), C38(H38), C39(H39), C41(H41)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Y1 Y 0.59138(2) 0.48387(2) 0.78268(2) 0.04497(12) Uani 1 1 d . . . . .
Y2 Y 0.40689(2) 0.67833(2) 0.72551(2) 0.05170(14) Uani 1 1 d . . . . .
Ni1 Ni 0.47304(4) 0.36968(3) 0.80094(3) 0.0621(2) Uani 1 1 d . . . . .
Ni2 Ni 0.28538(3) 0.56844(3) 0.74172(3) 0.0602(2) Uani 1 1 d . . . . .
Ni3 Ni 0.31697(3) 0.59576(4) 0.63284(3) 0.0636(2) Uani 1 1 d . . . . .
Ni4 Ni 0.49726(3) 0.79223(3) 0.80901(4) 0.0854(3) Uani 1 1 d . . . . .
O1 O 0.51005(18) 0.35996(18) 0.87491(13) 0.0701(10) Uani 1 1 d . . . . .
O2 O 0.43736(16) 0.37031(14) 0.72313(12) 0.0559(8) Uani 1 1 d . . . . .
O3 O 0.61341(17) 0.43946(17) 0.86838(12) 0.0645(10) Uani 1 1 d . . . . .
H3A H 0.6263 0.4715 0.8902 0.097 Uiso 1 1 d R U . . .
H3B H 0.5774 0.4254 0.8764 0.097 Uiso 1 1 d R U . . .
O4 O 0.48504(14) 0.47255(14) 0.79578(11) 0.0471(7) Uani 1 1 d . . . . .
H4 H 0.4749 0.4988 0.8250 0.071 Uiso 1 1 calc R U . . .
O9 O 0.26080(17) 0.62206(18) 0.79798(13) 0.0661(10) Uani 1 1 d . . . . .
O10 O 0.30204(15) 0.51486(17) 0.67929(14) 0.0653(10) Uani 1 1 d . . . . .
O11 O 0.38500(14) 0.57911(14) 0.76474(12) 0.0479(8) Uani 1 1 d . . . . .
H11 H 0.4017 0.5769 0.8024 0.072 Uiso 1 1 calc R U . . .
O12 O 0.32590(18) 0.53917(19) 0.57335(14) 0.0761(11) Uani 1 1 d . . . . .
O13 O 0.29768(14) 0.64988(16) 0.69469(13) 0.0572(8) Uani 1 1 d . U . . .
O14 O 0.41153(14) 0.58312(14) 0.67231(12) 0.0497(8) Uani 1 1 d . . . . .
H14 H 0.4453 0.5852 0.6508 0.075 Uiso 1 1 calc R U . . .
O15 O 0.34484(15) 0.72246(16) 0.78532(13) 0.0623(9) Uani 1 1 d . . . . .
H15A H 0.3243 0.6900 0.7972 0.093 Uiso 1 1 d R U . . .
H15B H 0.3711 0.7379 0.8123 0.093 Uiso 1 1 d R U . . .
O20 O 0.48939(14) 0.68937(14) 0.79744(13) 0.0545(8) Uani 1 1 d . . . . .
H20 H 0.4835 0.6629 0.8278 0.082 Uiso 1 1 calc R U . . .
O21 O 0.56677(16) 0.79171(16) 0.76320(17) 0.0772(12) Uani 1 1 d . . . . .
O22 O 0.42760(19) 0.80516(18) 0.84903(16) 0.0829(12) Uani 1 1 d . . . . .
N1 N 0.4428(2) 0.27473(19) 0.79517(16) 0.0588(11) Uani 1 1 d . . . . .
N2 N 0.1934(2) 0.5399(2) 0.71645(18) 0.0637(12) Uani 1 1 d . . . . .
N3 N 0.2294(2) 0.6283(3) 0.5979(2) 0.0908(16) Uani 1 1 d D U . . .
N4 N 0.5278(2) 0.8869(2) 0.8218(2) 0.0828(16) Uani 1 1 d . . . . .
C1 C 0.5070(3) 0.3061(3) 0.9030(2) 0.0680(14) Uani 1 1 d . U . . .
C2 C 0.5359(4) 0.3077(4) 0.9557(2) 0.106(2) Uani 1 1 d . U . . .
H2 H 0.5578 0.3467 0.9698 0.127 Uiso 1 1 calc R U . . .
C3 C 0.5326(4) 0.2529(4) 0.9870(3) 0.121(3) Uani 1 1 d . U . . .
H3 H 0.5541 0.2552 1.0217 0.145 Uiso 1 1 calc R U . . .
C4 C 0.4994(3) 0.1953(4) 0.9700(3) 0.099(2) Uani 1 1 d . U . . .
H4A H 0.4965 0.1593 0.9924 0.119 Uiso 1 1 calc R U . . .
C5 C 0.4717(3) 0.1927(3) 0.9207(2) 0.0816(16) Uani 1 1 d . U . . .
H5 H 0.4491 0.1533 0.9083 0.098 Uiso 1 1 calc R U . . .
C6 C 0.4740(3) 0.2456(3) 0.8857(2) 0.0677(13) Uani 1 1 d . U . . .
C7 C 0.4429(3) 0.2338(3) 0.8314(2) 0.0643(14) Uani 1 1 d . . . . .
H7 H 0.4215 0.1925 0.8232 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4134(3) 0.2549(3) 0.7421(2) 0.0740(17) Uani 1 1 d . . . . .
H8A H 0.3764 0.2247 0.7424 0.089 Uiso 1 1 calc R U . . .
H8B H 0.4456 0.2309 0.7266 0.089 Uiso 1 1 calc R U . . .
C9 C 0.3902(3) 0.3173(2) 0.7106(2) 0.0682(15) Uani 1 1 d . . . . .
H9A H 0.3839 0.3068 0.6738 0.082 Uiso 1 1 calc R U . . .
H9B H 0.3482 0.3320 0.7180 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3285(3) 0.4301(3) 0.8073(2) 0.0650(15) Uani 1 1 d D . . . .
C13 C 0.2039(3) 0.6204(2) 0.8122(2) 0.0597(13) Uani 1 1 d . . . . .
C14 C 0.1963(3) 0.6564(3) 0.8564(2) 0.0794(17) Uani 1 1 d . . . . .
H14A H 0.2318 0.6812 0.8745 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1384(4) 0.6563(3) 0.8743(3) 0.088(2) Uani 1 1 d . . . . .
H15 H 0.1349 0.6815 0.9037 0.106 Uiso 1 1 calc R U . . .
C16 C 0.0854(3) 0.6192(3) 0.8489(3) 0.090(2) Uani 1 1 d . . . . .
H16 H 0.0464 0.6176 0.8615 0.108 Uiso 1 1 calc R U . . .
C17 C 0.0911(3) 0.5858(3) 0.8059(3) 0.0793(18) Uani 1 1 d . . . . .
H17 H 0.0544 0.5624 0.7881 0.095 Uiso 1 1 calc R U . . .
C18 C 0.1485(2) 0.5837(2) 0.7860(2) 0.0633(14) Uani 1 1 d . . . . .
C19 C 0.1466(3) 0.5467(3) 0.7390(2) 0.0660(15) Uani 1 1 d . . . . .
H19 H 0.1069 0.5260 0.7241 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1854(3) 0.5003(3) 0.6681(2) 0.0845(19) Uani 1 1 d . . . . .
H20A H 0.1710 0.5298 0.6384 0.101 Uiso 1 1 calc R U . . .
H20B H 0.1521 0.4656 0.6679 0.101 Uiso 1 1 calc R U . . .
C21 C 0.2498(3) 0.4678(3) 0.6642(3) 0.0816(19) Uani 1 1 d . . . . .
H21A H 0.2571 0.4282 0.6866 0.098 Uiso 1 1 calc R U . . .
H21B H 0.2486 0.4531 0.6287 0.098 Uiso 1 1 calc R U . . .
C22 C 0.2813(3) 0.5326(3) 0.5300(2) 0.0754(16) Uani 1 1 d . . . . .
C23 C 0.2937(3) 0.4858(4) 0.4937(2) 0.096(2) Uani 1 1 d . . . . .
H23 H 0.3323 0.4603 0.5008 0.115 Uiso 1 1 calc R U . . .
C24 C 0.2508(4) 0.4765(4) 0.4478(3) 0.122(3) Uani 1 1 d . . . . .
H24 H 0.2600 0.4437 0.4246 0.146 Uiso 1 1 calc R U . . .
C25 C 0.1949(4) 0.5137(5) 0.4351(3) 0.115(3) Uani 1 1 d . . . . .
H25 H 0.1667 0.5080 0.4030 0.137 Uiso 1 1 calc R U . . .
C26 C 0.1813(3) 0.5589(4) 0.4696(3) 0.100(2) Uani 1 1 d . . . . .
H26 H 0.1424 0.5837 0.4612 0.120 Uiso 1 1 calc R U . . .
C27 C 0.2228(3) 0.5705(3) 0.5175(2) 0.0786(17) Uani 1 1 d . . . . .
C28 C 0.2017(3) 0.6167(4) 0.5518(3) 0.093(2) Uani 1 1 d . . . . .
H28 H 0.1634 0.6410 0.5390 0.112 Uiso 1 1 calc R U . . .
C31 C 0.2456(3) 0.6965(3) 0.6773(2) 0.0783(16) Uani 1 1 d D U . . .
H31A H 0.2628 0.7372 0.6641 0.094 Uiso 0.6 1 calc R U P A 1
H31B H 0.2250 0.7092 0.7061 0.094 Uiso 0.6 1 calc R U P A 1
H31C H 0.2606 0.7415 0.6891 0.094 Uiso 0.4 1 calc R U P B 2
H31D H 0.2092 0.6850 0.6940 0.094 Uiso 0.4 1 calc R U P B 2
C32 C 0.3903(3) 0.7309(3) 0.6024(2) 0.0734(14) Uani 1 1 d D U . . .
C35 C 0.4248(3) 0.8542(3) 0.8814(2) 0.0786(15) Uani 1 1 d . U . . .
C36 C 0.3763(3) 0.8515(3) 0.9113(2) 0.0865(16) Uani 1 1 d . U . . .
H36 H 0.3468 0.8153 0.9070 0.104 Uiso 1 1 calc R U . . .
C37 C 0.3710(4) 0.9012(4) 0.9472(3) 0.1012(19) Uani 1 1 d . U . . .
H37 H 0.3380 0.8986 0.9666 0.121 Uiso 1 1 calc R U . . .
C38 C 0.4143(4) 0.9544(4) 0.9544(3) 0.102(2) Uani 1 1 d . U . . .
H38 H 0.4109 0.9874 0.9791 0.123 Uiso 1 1 calc R U . . .
C39 C 0.4623(3) 0.9597(3) 0.9259(3) 0.0952(18) Uani 1 1 d . U . . .
H39 H 0.4917 0.9960 0.9315 0.114 Uiso 1 1 calc R U . . .
C40 C 0.4679(3) 0.9107(3) 0.8882(3) 0.0791(15) Uani 1 1 d . U . . .
C41 C 0.5158(3) 0.9233(3) 0.8586(3) 0.082(2) Uani 1 1 d . . . . .
H41 H 0.5413 0.9622 0.8666 0.098 Uiso 1 1 calc R U . . .
C42 C 0.5785(3) 0.9052(3) 0.7925(3) 0.096(2) Uani 1 1 d . . . . .
H42A H 0.6097 0.9362 0.8130 0.115 Uiso 1 1 calc R U . . .
H42B H 0.5582 0.9281 0.7606 0.115 Uiso 1 1 calc R U . . .
C43 C 0.6137(3) 0.8432(3) 0.7799(3) 0.095(2) Uani 1 1 d . . . . .
H43A H 0.6378 0.8533 0.7526 0.114 Uiso 1 1 calc R U . . .
H43B H 0.6449 0.8282 0.8104 0.114 Uiso 1 1 calc R U . . .
O5 O 0.3786(3) 0.3878(3) 0.8269(2) 0.0541(16) Uani 0.5 1 d . . P C 1
O7 O 0.3287(3) 0.4590(3) 0.7666(3) 0.0470(15) Uani 0.5 1 d . . P C 1
O17 O 0.3693(3) 0.7023(3) 0.6334(3) 0.0512(15) Uani 0.5 1 d . U P D 1
O19 O 0.4430(3) 0.7727(3) 0.6110(3) 0.0565(16) Uani 0.5 1 d . U P D 1
C12 C 0.2741(6) 0.4296(8) 0.8343(5) 0.098(5) Uani 0.5 1 d D . P C 1
H12A H 0.2858 0.4032 0.8656 0.147 Uiso 0.5 1 calc R U P C 1
H12B H 0.2642 0.4752 0.8430 0.147 Uiso 0.5 1 calc R U P C 1
H12C H 0.2362 0.4099 0.8122 0.147 Uiso 0.5 1 calc R U P C 1
C29 C 0.1953(4) 0.6637(5) 0.6349(4) 0.073(2) Uani 0.6 1 d D U P E 1
H29A H 0.1691 0.6315 0.6501 0.088 Uiso 0.6 1 calc R U P E 1
H29B H 0.1660 0.6980 0.6166 0.088 Uiso 0.6 1 calc R U P E 1
C33 C 0.3638(6) 0.7234(7) 0.5432(4) 0.091(4) Uani 0.5 1 d D U P D 1
H33A H 0.3888 0.7520 0.5246 0.137 Uiso 0.5 1 calc R U P D 1
H33B H 0.3680 0.6770 0.5332 0.137 Uiso 0.5 1 calc R U P D 1
H33C H 0.3182 0.7364 0.5352 0.137 Uiso 0.5 1 calc R U P D 1
O6 O 0.3640(4) 0.4227(4) 0.7804(3) 0.065(2) Uani 0.5 1 d . . P C 2
O8 O 0.2869(4) 0.4864(4) 0.8010(3) 0.074(2) Uani 0.5 1 d . . P C 2
O16 O 0.3492(4) 0.6780(4) 0.5897(4) 0.095(2) Uani 0.5 1 d . U P D 2
O18 O 0.3990(4) 0.7388(4) 0.6518(3) 0.081(2) Uani 0.5 1 d . U P D 2
C11 C 0.3148(9) 0.3854(8) 0.8502(6) 0.117(5) Uani 0.5 1 d D . P C 2
H11A H 0.2816 0.4060 0.8661 0.176 Uiso 0.5 1 calc R U P C 2
H11B H 0.2995 0.3419 0.8362 0.176 Uiso 0.5 1 calc R U P C 2
H11C H 0.3545 0.3796 0.8759 0.176 Uiso 0.5 1 calc R U P C 2
C30 C 0.2200(9) 0.6994(8) 0.6196(5) 0.108(5) Uani 0.4 1 d D U P E 2
H30A H 0.2442 0.7329 0.6038 0.130 Uiso 0.4 1 calc R U P E 2
H30B H 0.1737 0.7118 0.6123 0.130 Uiso 0.4 1 calc R U P E 2
C34 C 0.4113(11) 0.7717(9) 0.5669(6) 0.166(8) Uani 0.5 1 d D U P D 2
H34A H 0.3974 0.7530 0.5326 0.249 Uiso 0.5 1 calc R U P D 2
H34B H 0.3928 0.8162 0.5681 0.249 Uiso 0.5 1 calc R U P D 2
H34C H 0.4586 0.7747 0.5750 0.249 Uiso 0.5 1 calc R U P D 2


_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
Y1 Y2 3.8770(6) 2_656 ?
Y1 O2 2.336(3) 2_656 ?
Y1 O3 2.393(3) . ?
Y1 O4 2.368(3) 2_656 ?
Y1 O4 2.327(3) . ?
Y1 O10 2.340(3) 2_656 ?
Y1 O11 2.379(3) 2_656 ?
Y1 O14 2.314(3) 2_656 ?
Y1 O7 2.367(7) 2_656 ?
Y1 O6 2.398(9) 2_656 ?
Y2 Ni4 3.2730(9) 2_656 ?
Y2 O11 2.318(3) . ?
Y2 O13 2.337(3) . ?
Y2 O14 2.374(3) . ?
Y2 O15 2.402(3) . ?
Y2 O20 2.375(3) 2_656 ?
Y2 O20 2.314(3) . ?
Y2 O21 2.328(3) 2_656 ?
Y2 O17 2.456(7) . ?
Y2 O18 2.270(8) . ?
Ni1 Y1 3.2715(8) 2_656 ?
Ni1 O1 1.968(4) . ?
Ni1 O2 2.048(3) . ?
Ni1 O2 2.094(3) 2_656 ?
Ni1 O4 2.071(3) . ?
Ni1 N1 1.989(4) . ?
Ni1 O5 2.245(7) . ?
Ni2 Y1 3.2474(8) 2_656 ?
Ni2 O9 1.980(4) . ?
Ni2 O10 2.054(3) . ?
Ni2 O11 2.062(3) . ?
Ni2 O13 2.090(3) . ?
Ni2 N2 1.991(4) . ?
Ni2 O7 2.400(7) . ?
Ni2 O8 2.261(8) . ?
Ni3 Y1 3.4556(8) 2_656 ?
Ni3 O10 2.086(4) . ?
Ni3 O12 1.975(4) . ?
Ni3 O13 2.065(3) . ?
Ni3 O14 2.061(3) . ?
Ni3 N3 1.990(5) . ?
Ni3 O17 2.386(7) . ?
Ni3 O16 2.178(9) . ?
Ni4 Y2 3.2730(9) 2_656 ?
Ni4 O20 2.072(3) . ?
Ni4 O21 2.068(4) . ?
Ni4 O21 2.106(4) 2_656 ?
Ni4 O22 1.979(4) . ?
Ni4 N4 1.997(5) . ?
Ni4 O19 2.270(7) 2_656 ?
O1 C1 1.313(6) . ?
O2 Y1 2.336(3) 2_656 ?
O2 Ni1 2.094(3) 2_656 ?
O2 C9 1.437(5) . ?
O3 H3A 0.8678 . ?
O3 H3B 0.8676 . ?
O4 Y1 2.368(3) 2_656 ?
O4 H4 0.9900 . ?
O9 C13 1.317(6) . ?
O10 Y1 2.340(3) 2_656 ?
O10 C21 1.434(5) . ?
O11 Y1 2.379(3) 2_656 ?
O11 H11 0.9900 . ?
O12 C22 1.335(6) . ?
O13 C31 1.435(5) . ?
O14 Y1 2.314(3) 2_656 ?
O14 H14 0.9900 . ?
O15 H15A 0.8676 . ?
O15 H15B 0.8667 . ?
O20 Y2 2.375(3) 2_656 ?
O20 H20 0.9900 . ?
O21 Y2 2.328(3) 2_656 ?
O21 Ni4 2.107(4) 2_656 ?
O21 C43 1.427(6) . ?
O22 C35 1.307(6) . ?
N1 C7 1.258(6) . ?
N1 C8 1.472(6) . ?
N2 C19 1.250(6) . ?
N2 C20 1.484(7) . ?
N3 C28 1.263(7) . ?
N3 C29 1.497(9) . ?
N3 C30 1.556(14) . ?
N4 C41 1.277(8) . ?
N4 C42 1.476(8) . ?
C1 C2 1.407(8) . ?
C1 C6 1.419(8) . ?
C2 H2 0.9400 . ?
C2 C3 1.380(9) . ?
C3 H3 0.9400 . ?
C3 C4 1.369(9) . ?
C4 H4A 0.9400 . ?
C4 C5 1.320(8) . ?
C5 H5 0.9400 . ?
C5 C6 1.411(7) . ?
C6 C7 1.475(7) . ?
C7 H7 0.9400 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.521(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 O5 1.364(9) . ?
C10 O7 1.223(8) . ?
C10 C12 1.455(11) . ?
C10 O6 1.137(8) . ?
C10 O8 1.408(9) . ?
C10 C11 1.514(12) . ?
C13 C14 1.408(8) . ?
C13 C18 1.429(7) . ?
C14 H14A 0.9400 . ?
C14 C15 1.384(8) . ?
C15 H15 0.9400 . ?
C15 C16 1.390(9) . ?
C16 H16 0.9400 . ?
C16 C17 1.344(8) . ?
C17 H17 0.9400 . ?
C17 C18 1.404(8) . ?
C18 C19 1.438(8) . ?
C19 H19 0.9400 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.515(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.400(8) . ?
C22 C27 1.419(8) . ?
C23 H23 0.9400 . ?
C23 C24 1.372(9) . ?
C24 H24 0.9400 . ?
C24 C25 1.368(10) . ?
C25 H25 0.9400 . ?
C25 C26 1.352(10) . ?
C26 H26 0.9400 . ?
C26 C27 1.407(8) . ?
C27 C28 1.424(9) . ?
C28 H28 0.9400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 C29 1.525(9) . ?
C31 C30 1.517(13) . ?
C32 O17 1.154(8) . ?
C32 O19 1.365(8) . ?
C32 C33 1.562(11) . ?
C32 O16 1.357(10) . ?
C32 O18 1.295(9) . ?
C32 C34 1.379(12) . ?
C35 C36 1.407(9) . ?
C35 C40 1.429(8) . ?
C36 H36 0.9400 . ?
C36 C37 1.391(8) . ?
C37 H37 0.9400 . ?
C37 C38 1.382(10) . ?
C38 H38 0.9400 . ?
C38 C39 1.373(10) . ?
C39 H39 0.9400 . ?
C39 C40 1.416(8) . ?
C40 C41 1.412(9) . ?
C41 H41 0.9400 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 C43 1.508(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
O7 Y1 2.367(7) 2_656 ?
O19 Ni4 2.270(7) 2_656 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
O6 Y1 2.398(9) 2_656 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?

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
O2 Y1 Y2 165.32(8) 2_656 2_656 ?
O2 Y1 O3 72.78(11) 2_656 . ?
O2 Y1 O4 74.33(10) 2_656 2_656 ?
O2 Y1 O10 119.62(11) 2_656 2_656 ?
O2 Y1 O11 144.47(11) 2_656 2_656 ?
O2 Y1 O7 87.8(2) 2_656 2_656 ?
O2 Y1 O6 66.0(2) 2_656 2_656 ?
O3 Y1 Y2 114.80(8) . 2_656 ?
O3 Y1 O6 116.3(2) . 2_656 ?
O4 Y1 Y2 93.33(7) 2_656 2_656 ?
O4 Y1 Y2 97.16(7) . 2_656 ?
O4 Y1 O2 71.06(11) . 2_656 ?
O4 Y1 O3 80.44(11) . . ?
O4 Y1 O3 140.06(11) 2_656 . ?
O4 Y1 O4 67.82(12) . 2_656 ?
O4 Y1 O10 144.88(12) . 2_656 ?
O4 Y1 O11 77.72(10) 2_656 2_656 ?
O4 Y1 O11 117.36(10) . 2_656 ?
O4 Y1 O7 149.44(19) . 2_656 ?
O4 Y1 O6 124.7(2) . 2_656 ?
O4 Y1 O6 68.2(2) 2_656 2_656 ?
O10 Y1 Y2 75.06(8) 2_656 2_656 ?
O10 Y1 O3 72.58(12) 2_656 . ?
O10 Y1 O4 145.38(12) 2_656 2_656 ?
O10 Y1 O11 74.79(11) 2_656 2_656 ?
O10 Y1 O7 64.92(19) 2_656 2_656 ?
O10 Y1 O6 88.0(2) 2_656 2_656 ?
O11 Y1 Y2 33.87(7) 2_656 2_656 ?
O11 Y1 O3 140.66(11) 2_656 . ?
O11 Y1 O6 83.54(19) 2_656 2_656 ?
O14 Y1 Y2 34.72(8) 2_656 2_656 ?
O14 Y1 O2 145.83(12) 2_656 2_656 ?
O14 Y1 O3 81.19(11) 2_656 . ?
O14 Y1 O4 83.28(10) 2_656 . ?
O14 Y1 O4 116.82(10) 2_656 2_656 ?
O14 Y1 O10 70.90(11) 2_656 2_656 ?
O14 Y1 O11 67.71(11) 2_656 2_656 ?
O14 Y1 O7 123.7(2) 2_656 2_656 ?
O14 Y1 O6 147.7(2) 2_656 2_656 ?
O7 Y1 Y2 99.33(17) 2_656 2_656 ?
O7 Y1 O3 114.89(17) 2_656 . ?
O7 Y1 O4 85.64(17) 2_656 2_656 ?
O7 Y1 O11 68.44(18) 2_656 2_656 ?
O6 Y1 Y2 117.30(18) 2_656 2_656 ?
O11 Y2 Ni4 154.28(7) . 2_656 ?
O11 Y2 O13 71.61(11) . . ?
O11 Y2 O14 67.71(11) . . ?
O11 Y2 O15 80.58(11) . . ?
O11 Y2 O20 117.67(10) . 2_656 ?
O11 Y2 O21 146.17(13) . 2_656 ?
O11 Y2 O17 123.89(17) . . ?
O13 Y2 Ni4 132.84(9) . 2_656 ?
O13 Y2 O14 75.58(10) . . ?
O13 Y2 O15 72.62(11) . . ?
O13 Y2 O20 144.24(12) . 2_656 ?
O13 Y2 O17 66.52(18) . . ?
O14 Y2 Ni4 106.76(8) . 2_656 ?
O14 Y2 O15 140.65(11) . . ?
O14 Y2 O20 77.05(11) . 2_656 ?
O14 Y2 O17 66.99(17) . . ?
O15 Y2 Ni4 111.76(8) . 2_656 ?
O15 Y2 O17 118.31(18) . . ?
O20 Y2 Ni4 76.46(8) . 2_656 ?
O20 Y2 Ni4 39.12(7) 2_656 2_656 ?
O20 Y2 O11 83.87(10) . . ?
O20 Y2 O13 145.94(12) . . ?
O20 Y2 O14 116.93(10) . . ?
O20 Y2 O15 140.69(11) 2_656 . ?
O20 Y2 O15 80.48(11) . . ?
O20 Y2 O20 68.38(14) . 2_656 ?
O20 Y2 O21 71.53(12) . 2_656 ?
O20 Y2 O17 147.02(18) . . ?
O20 Y2 O17 81.81(18) 2_656 . ?
O21 Y2 Ni4 38.93(10) 2_656 2_656 ?
O21 Y2 O13 118.01(11) 2_656 . ?
O21 Y2 O14 144.43(13) 2_656 . ?
O21 Y2 O15 72.89(12) 2_656 . ?
O21 Y2 O20 74.83(11) 2_656 2_656 ?
O21 Y2 O17 87.70(19) 2_656 . ?
O17 Y2 Ni4 71.43(16) . 2_656 ?
O18 Y2 Ni4 48.5(2) . 2_656 ?
O18 Y2 O11 148.1(2) . . ?
O18 Y2 O13 85.9(2) . . ?
O18 Y2 O14 85.3(2) . . ?
O18 Y2 O15 114.6(2) . . ?
O18 Y2 O20 124.9(3) . . ?
O18 Y2 O20 69.3(2) . 2_656 ?
O18 Y2 O21 64.6(3) . 2_656 ?
O1 Ni1 Y1 140.37(11) . 2_656 ?
O1 Ni1 O2 95.95(14) . 2_656 ?
O1 Ni1 O2 174.39(14) . . ?
O1 Ni1 O4 97.69(13) . . ?
O1 Ni1 N1 92.26(16) . . ?
O1 Ni1 O5 84.7(2) . . ?
O2 Ni1 Y1 45.21(8) . 2_656 ?
O2 Ni1 Y1 93.64(8) 2_656 2_656 ?
O2 Ni1 O2 82.19(14) . 2_656 ?
O2 Ni1 O4 87.28(11) . . ?
O2 Ni1 O5 170.39(19) 2_656 . ?
O2 Ni1 O5 98.01(19) . . ?
O4 Ni1 Y1 46.17(8) . 2_656 ?
O4 Ni1 O2 81.19(12) . 2_656 ?
O4 Ni1 O5 89.22(19) . . ?
N1 Ni1 Y1 121.74(12) . 2_656 ?
N1 Ni1 O2 105.77(15) . 2_656 ?
N1 Ni1 O2 83.19(15) . . ?
N1 Ni1 O4 167.25(15) . . ?
N1 Ni1 O5 83.8(2) . . ?
O5 Ni1 Y1 79.98(16) . 2_656 ?
O9 Ni2 Y1 139.69(10) . 2_656 ?
O9 Ni2 O10 174.45(14) . . ?
O9 Ni2 O11 96.83(13) . . ?
O9 Ni2 O13 96.35(14) . . ?
O9 Ni2 N2 91.71(17) . . ?
O9 Ni2 O7 115.0(2) . . ?
O9 Ni2 O8 80.7(2) . . ?
O10 Ni2 Y1 45.86(9) . 2_656 ?
O10 Ni2 O11 88.25(12) . . ?
O10 Ni2 O13 82.13(14) . . ?
O10 Ni2 O7 68.61(19) . . ?
O10 Ni2 O8 101.7(2) . . ?
O11 Ni2 Y1 46.96(8) . 2_656 ?
O11 Ni2 O13 81.98(12) . . ?
O11 Ni2 O7 73.02(17) . . ?
O11 Ni2 O8 89.7(2) . . ?
O13 Ni2 Y1 95.04(9) . 2_656 ?
O13 Ni2 O7 141.55(19) . . ?
O13 Ni2 O8 170.8(2) . . ?
N2 Ni2 Y1 122.48(13) . 2_656 ?
N2 Ni2 O10 83.52(16) . . ?
N2 Ni2 O11 168.86(15) . . ?
N2 Ni2 O13 104.21(15) . . ?
N2 Ni2 O7 96.90(19) . . ?
N2 Ni2 O8 84.7(2) . . ?
O7 Ni2 Y1 46.64(17) . 2_656 ?
O8 Ni2 Y1 82.00(19) . 2_656 ?
O10 Ni3 Y1 41.38(8) . 2_656 ?
O10 Ni3 O17 143.52(19) . . ?
O10 Ni3 O16 170.7(2) . . ?
O12 Ni3 Y1 91.20(11) . 2_656 ?
O12 Ni3 O10 94.50(15) . . ?
O12 Ni3 O13 173.62(15) . . ?
O12 Ni3 O14 95.89(14) . . ?
O12 Ni3 N3 92.15(19) . . ?
O12 Ni3 O17 113.4(2) . . ?
O12 Ni3 O16 85.6(3) . . ?
O13 Ni3 Y1 89.60(9) . 2_656 ?
O13 Ni3 O10 81.95(14) . . ?
O13 Ni3 O17 72.1(2) . . ?
O13 Ni3 O16 98.8(3) . . ?
O14 Ni3 Y1 40.48(8) . 2_656 ?
O14 Ni3 O10 81.20(12) . . ?
O14 Ni3 O13 88.83(12) . . ?
O14 Ni3 O17 73.28(17) . . ?
O14 Ni3 O16 89.6(2) . . ?
N3 Ni3 Y1 148.48(17) . 2_656 ?
N3 Ni3 O10 107.10(19) . . ?
N3 Ni3 O13 83.89(18) . . ?
N3 Ni3 O14 167.99(19) . . ?
N3 Ni3 O17 95.3(2) . . ?
N3 Ni3 O16 82.2(3) . . ?
O17 Ni3 Y1 111.94(15) . 2_656 ?
O16 Ni3 Y1 129.4(2) . 2_656 ?
O20 Ni4 Y2 46.32(8) . 2_656 ?
O20 Ni4 O21 80.98(13) . 2_656 ?
O20 Ni4 O19 88.98(19) . 2_656 ?
O21 Ni4 Y2 45.02(9) . 2_656 ?
O21 Ni4 Y2 93.30(10) 2_656 2_656 ?
O21 Ni4 O20 87.29(13) . . ?
O21 Ni4 O21 82.07(14) . 2_656 ?
O21 Ni4 O19 168.55(19) 2_656 2_656 ?
O21 Ni4 O19 103.0(2) . 2_656 ?
O22 Ni4 Y2 142.66(11) . 2_656 ?
O22 Ni4 O20 99.34(14) . . ?
O22 Ni4 O21 94.78(15) . 2_656 ?
O22 Ni4 O21 172.16(15) . . ?
O22 Ni4 N4 91.8(2) . . ?
O22 Ni4 O19 81.4(2) . 2_656 ?
N4 Ni4 Y2 120.52(17) . 2_656 ?
N4 Ni4 O20 166.13(17) . . ?
N4 Ni4 O21 106.48(18) . 2_656 ?
N4 Ni4 O21 82.3(2) . . ?
N4 Ni4 O19 84.5(2) . 2_656 ?
O19 Ni4 Y2 83.57(17) 2_656 2_656 ?
C1 O1 Ni1 126.2(3) . . ?
Ni1 O2 Y1 96.32(12) . 2_656 ?
Ni1 O2 Y1 102.68(12) 2_656 2_656 ?
Ni1 O2 Ni1 97.80(14) . 2_656 ?
C9 O2 Y1 122.6(3) . 2_656 ?
C9 O2 Ni1 122.7(3) . 2_656 ?
C9 O2 Ni1 108.9(3) . . ?
Y1 O3 H3A 109.7 . . ?
Y1 O3 H3B 109.6 . . ?
H3A O3 H3B 104.1 . . ?
Y1 O4 Y1 111.04(12) . 2_656 ?
Y1 O4 H4 115.0 . . ?
Y1 O4 H4 115.0 2_656 . ?
Ni1 O4 Y1 103.72(12) . . ?
Ni1 O4 Y1 94.72(11) . 2_656 ?
Ni1 O4 H4 115.0 . . ?
C13 O9 Ni2 125.7(3) . . ?
Ni2 O10 Y1 95.10(13) . 2_656 ?
Ni2 O10 Ni3 98.19(14) . . ?
Ni3 O10 Y1 102.51(13) . 2_656 ?
C21 O10 Y1 123.8(3) . 2_656 ?
C21 O10 Ni2 108.8(3) . . ?
C21 O10 Ni3 122.3(3) . . ?
Y1 O11 H11 115.3 2_656 . ?
Y2 O11 Y1 111.25(13) . 2_656 ?
Y2 O11 H11 115.3 . . ?
Ni2 O11 Y1 93.71(11) . 2_656 ?
Ni2 O11 Y2 103.44(12) . . ?
Ni2 O11 H11 115.3 . . ?
C22 O12 Ni3 125.6(4) . . ?
Ni2 O13 Y2 101.91(12) . . ?
Ni3 O13 Y2 94.19(12) . . ?
Ni3 O13 Ni2 97.70(13) . . ?
C31 O13 Y2 125.6(3) . . ?
C31 O13 Ni2 121.1(3) . . ?
C31 O13 Ni3 109.7(3) . . ?
Y1 O14 Y2 111.57(13) 2_656 . ?
Y1 O14 H14 115.1 2_656 . ?
Y2 O14 H14 115.1 . . ?
Ni3 O14 Y1 104.20(13) . 2_656 ?
Ni3 O14 Y2 93.21(11) . . ?
Ni3 O14 H14 115.1 . . ?
Y2 O15 H15A 109.7 . . ?
Y2 O15 H15B 109.6 . . ?
H15A O15 H15B 104.1 . . ?
Y2 O20 Y2 110.53(14) . 2_656 ?
Y2 O20 H20 115.2 2_656 . ?
Y2 O20 H20 115.2 . . ?
Ni4 O20 Y2 103.90(13) . . ?
Ni4 O20 Y2 94.56(11) . 2_656 ?
Ni4 O20 H20 115.2 . . ?
Ni4 O21 Y2 102.31(14) 2_656 2_656 ?
Ni4 O21 Y2 96.05(14) . 2_656 ?
Ni4 O21 Ni4 97.93(14) . 2_656 ?
C43 O21 Y2 121.7(3) . 2_656 ?
C43 O21 Ni4 123.5(4) . 2_656 ?
C43 O21 Ni4 109.5(4) . . ?
C35 O22 Ni4 125.4(4) . . ?
C7 N1 Ni1 127.2(4) . . ?
C7 N1 C8 119.4(4) . . ?
C8 N1 Ni1 113.2(3) . . ?
C19 N2 Ni2 127.1(4) . . ?
C19 N2 C20 120.3(5) . . ?
C20 N2 Ni2 112.2(3) . . ?
C28 N3 Ni3 126.5(5) . . ?
C28 N3 C29 122.1(6) . . ?
C28 N3 C30 117.1(7) . . ?
C29 N3 Ni3 111.2(4) . . ?
C30 N3 Ni3 107.2(7) . . ?
C41 N4 Ni4 124.1(5) . . ?
C41 N4 C42 121.9(5) . . ?
C42 N4 Ni4 112.5(4) . . ?
O1 C1 C2 119.0(6) . . ?
O1 C1 C6 125.8(5) . . ?
C2 C1 C6 115.2(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.1(7) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4A 121.5 . . ?
C5 C4 C3 116.9(7) . . ?
C5 C4 H4A 121.5 . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.7(7) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C7 122.9(5) . . ?
C5 C6 C1 120.0(6) . . ?
C5 C6 C7 117.1(6) . . ?
N1 C7 C6 125.0(5) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C9 109.4(4) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
O2 C9 C8 110.1(4) . . ?
O2 C9 H9A 109.6 . . ?
O2 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
O5 C10 C12 115.1(8) . . ?
O7 C10 O5 119.3(7) . . ?
O7 C10 C12 125.0(9) . . ?
O6 C10 O8 119.5(8) . . ?
O6 C10 C11 129.7(10) . . ?
O8 C10 C11 110.7(9) . . ?
O9 C13 C14 118.7(5) . . ?
O9 C13 C18 124.5(5) . . ?
C14 C13 C18 116.8(5) . . ?
C13 C14 H14A 118.9 . . ?
C15 C14 C13 122.2(6) . . ?
C15 C14 H14A 118.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(7) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(7) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 118.0 . . ?
C16 C17 C18 123.9(7) . . ?
C18 C17 H17 118.0 . . ?
C13 C18 C19 124.3(5) . . ?
C17 C18 C13 118.3(6) . . ?
C17 C18 C19 117.4(5) . . ?
N2 C19 C18 125.3(5) . . ?
N2 C19 H19 117.3 . . ?
C18 C19 H19 117.3 . . ?
N2 C20 H20A 109.7 . . ?
N2 C20 H20B 109.7 . . ?
N2 C20 C21 109.6(4) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
O10 C21 C20 109.9(4) . . ?
O10 C21 H21A 109.7 . . ?
O10 C21 H21B 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O12 C22 C23 117.6(6) . . ?
O12 C22 C27 124.9(6) . . ?
C23 C22 C27 117.5(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.5(8) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.5(7) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 118.5 . . ?
C25 C26 C27 122.9(7) . . ?
C27 C26 H26 118.5 . . ?
C22 C27 C28 123.8(5) . . ?
C26 C27 C22 118.2(6) . . ?
C26 C27 C28 117.9(6) . . ?
N3 C28 C27 126.4(6) . . ?
N3 C28 H28 116.8 . . ?
C27 C28 H28 116.8 . . ?
O13 C31 H31A 109.8 . . ?
O13 C31 H31B 109.8 . . ?
O13 C31 H31C 108.2 . . ?
O13 C31 H31D 108.2 . . ?
O13 C31 C29 109.2(5) . . ?
O13 C31 C30 116.2(7) . . ?
H31A C31 H31B 108.3 . . ?
H31C C31 H31D 107.4 . . ?
C29 C31 H31A 109.8 . . ?
C29 C31 H31B 109.8 . . ?
C30 C31 H31C 108.2 . . ?
C30 C31 H31D 108.2 . . ?
O17 C32 O19 126.1(7) . . ?
O17 C32 C33 123.9(8) . . ?
O19 C32 C33 109.8(7) . . ?
O16 C32 C34 124.0(10) . . ?
O18 C32 O16 107.6(8) . . ?
O18 C32 C34 128.1(10) . . ?
O22 C35 C36 118.0(6) . . ?
O22 C35 C40 124.2(7) . . ?
C36 C35 C40 117.7(6) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(7) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(8) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(7) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(7) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 119.6(7) . . ?
C41 C40 C35 124.6(6) . . ?
C41 C40 C39 115.8(6) . . ?
N4 C41 C40 126.2(6) . . ?
N4 C41 H41 116.9 . . ?
C40 C41 H41 116.9 . . ?
N4 C42 H42A 109.6 . . ?
N4 C42 H42B 109.6 . . ?
N4 C42 C43 110.3(5) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
O21 C43 C42 108.7(5) . . ?
O21 C43 H43A 109.9 . . ?
O21 C43 H43B 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C10 O5 Ni1 129.7(5) . . ?
Y1 O7 Ni2 85.9(2) 2_656 . ?
C10 O7 Y1 135.2(6) . 2_656 ?
C10 O7 Ni2 127.1(6) . . ?
Ni3 O17 Y2 83.7(2) . . ?
C32 O17 Y2 135.3(6) . . ?
C32 O17 Ni3 132.1(6) . . ?
C32 O19 Ni4 122.5(5) . 2_656 ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C29 C31 109.7(6) . . ?
N3 C29 H29A 109.7 . . ?
N3 C29 H29B 109.7 . . ?
C31 C29 H29A 109.7 . . ?
C31 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 O6 Y1 139.8(7) . 2_656 ?
C10 O8 Ni2 125.5(5) . . ?
C32 O16 Ni3 134.3(7) . . ?
C32 O18 Y2 140.9(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C30 H30A 110.3 . . ?
N3 C30 H30B 110.3 . . ?
C31 C30 N3 107.0(10) . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
Y1 O2 C9 C8 -150.9(3) 2_656 . . . ?
Y1 O10 C21 C20 150.1(4) 2_656 . . . ?
Y2 O13 C31 C29 148.3(5) . . . . ?
Y2 O13 C31 C30 106.8(10) . . . . ?
Y2 O21 C43 C42 -151.7(4) 2_656 . . . ?
Ni1 O1 C1 C2 -179.6(5) . . . . ?
Ni1 O1 C1 C6 -2.9(8) . . . . ?
Ni1 O2 C9 C8 -40.0(5) . . . . ?
Ni1 O2 C9 C8 73.0(5) 2_656 . . . ?
Ni1 N1 C7 C6 -8.7(8) . . . . ?
Ni1 N1 C8 C9 -22.1(6) . . . . ?
Ni2 O9 C13 C14 173.4(4) . . . . ?
Ni2 O9 C13 C18 -5.9(7) . . . . ?
Ni2 O10 C21 C20 40.2(6) . . . . ?
Ni2 O13 C31 C29 -74.9(6) . . . . ?
Ni2 O13 C31 C30 -116.3(10) . . . . ?
Ni2 N2 C19 C18 7.3(8) . . . . ?
Ni2 N2 C20 C21 24.4(6) . . . . ?
Ni3 O10 C21 C20 -73.0(6) . . . . ?
Ni3 O12 C22 C23 -174.7(4) . . . . ?
Ni3 O12 C22 C27 6.7(8) . . . . ?
Ni3 O13 C31 C29 37.6(6) . . . . ?
Ni3 O13 C31 C30 -3.8(11) . . . . ?
Ni3 N3 C28 C27 9.6(11) . . . . ?
Ni3 N3 C29 C31 29.8(9) . . . . ?
Ni3 N3 C30 C31 -42.2(14) . . . . ?
Ni4 O21 C43 C42 -41.1(6) . . . . ?
Ni4 O21 C43 C42 73.1(7) 2_656 . . . ?
Ni4 O22 C35 C36 -172.4(4) . . . . ?
Ni4 O22 C35 C40 7.8(8) . . . . ?
Ni4 N4 C41 C40 -16.0(8) . . . . ?
Ni4 N4 C42 C43 -24.5(7) . . . . ?
O1 C1 C2 C3 178.4(7) . . . . ?
O1 C1 C6 C5 -176.6(5) . . . . ?
O1 C1 C6 C7 5.5(9) . . . . ?
O9 C13 C14 C15 -179.1(5) . . . . ?
O9 C13 C18 C17 179.2(5) . . . . ?
O9 C13 C18 C19 -3.5(8) . . . . ?
O12 C22 C23 C24 -179.2(7) . . . . ?
O12 C22 C27 C26 178.4(6) . . . . ?
O12 C22 C27 C28 -5.5(10) . . . . ?
O13 C31 C29 N3 -44.6(9) . . . . ?
O13 C31 C30 N3 30.1(16) . . . . ?
O22 C35 C36 C37 178.8(5) . . . . ?
O22 C35 C40 C39 -177.3(5) . . . . ?
O22 C35 C40 C41 4.7(9) . . . . ?
N1 C8 C9 O2 41.0(6) . . . . ?
N2 C20 C21 O10 -42.7(7) . . . . ?
N4 C42 C43 O21 43.3(8) . . . . ?
C1 C2 C3 C4 -2.8(13) . . . . ?
C1 C6 C7 N1 0.8(9) . . . . ?
C2 C1 C6 C5 0.2(8) . . . . ?
C2 C1 C6 C7 -177.7(5) . . . . ?
C2 C3 C4 C5 2.4(13) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C4 C5 C6 C1 -0.5(9) . . . . ?
C4 C5 C6 C7 177.5(6) . . . . ?
C5 C6 C7 N1 -177.2(5) . . . . ?
C6 C1 C2 C3 1.3(10) . . . . ?
C7 N1 C8 C9 153.6(5) . . . . ?
C8 N1 C7 C6 176.3(5) . . . . ?
C13 C14 C15 C16 1.0(9) . . . . ?
C13 C18 C19 N2 2.9(8) . . . . ?
C14 C13 C18 C17 -0.1(7) . . . . ?
C14 C13 C18 C19 177.1(5) . . . . ?
C14 C15 C16 C17 -2.5(9) . . . . ?
C15 C16 C17 C18 2.7(9) . . . . ?
C16 C17 C18 C13 -1.4(8) . . . . ?
C16 C17 C18 C19 -178.9(5) . . . . ?
C17 C18 C19 N2 -179.9(5) . . . . ?
C18 C13 C14 C15 0.3(8) . . . . ?
C19 N2 C20 C21 -149.3(5) . . . . ?
C20 N2 C19 C18 179.9(5) . . . . ?
C22 C23 C24 C25 1.8(13) . . . . ?
C22 C27 C28 N3 -3.4(12) . . . . ?
C23 C22 C27 C26 -0.2(9) . . . . ?
C23 C22 C27 C28 176.0(7) . . . . ?
C23 C24 C25 C26 -2.3(13) . . . . ?
C24 C25 C26 C27 1.6(13) . . . . ?
C25 C26 C27 C22 -0.4(11) . . . . ?
C25 C26 C27 C28 -176.7(7) . . . . ?
C26 C27 C28 N3 172.7(7) . . . . ?
C27 C22 C23 C24 -0.5(10) . . . . ?
C28 N3 C29 C31 -155.8(7) . . . . ?
C28 N3 C30 C31 168.8(9) . . . . ?
C35 C36 C37 C38 -0.6(9) . . . . ?
C35 C40 C41 N4 -0.1(10) . . . . ?
C36 C35 C40 C39 2.8(8) . . . . ?
C36 C35 C40 C41 -175.1(5) . . . . ?
C36 C37 C38 C39 1.0(10) . . . . ?
C37 C38 C39 C40 0.6(10) . . . . ?
C38 C39 C40 C35 -2.5(9) . . . . ?
C38 C39 C40 C41 175.6(6) . . . . ?
C39 C40 C41 N4 -178.1(5) . . . . ?
C40 C35 C36 C37 -1.3(9) . . . . ?
C41 N4 C42 C43 142.2(6) . . . . ?
C42 N4 C41 C40 178.9(6) . . . . ?
O5 C10 O7 Y1 -18.4(10) . . . 2_656 ?
O5 C10 O7 Ni2 -147.8(5) . . . . ?
O7 C10 O5 Ni1 8.4(9) . . . . ?
O17 C32 O19 Ni4 1.6(10) . . . 2_656 ?
O19 C32 O17 Y2 -12.4(12) . . . . ?
O19 C32 O17 Ni3 -147.1(6) . . . . ?
C12 C10 O5 Ni1 -179.5(8) . . . . ?
C12 C10 O7 Y1 170.3(9) . . . 2_656 ?
C12 C10 O7 Ni2 40.9(11) . . . . ?
C29 N3 C28 C27 -163.8(8) . . . . ?
C33 C32 O17 Y2 163.8(7) . . . . ?
C33 C32 O17 Ni3 29.2(12) . . . . ?
C33 C32 O19 Ni4 -175.0(6) . . . 2_656 ?
O6 C10 O8 Ni2 -1.9(10) . . . . ?
O8 C10 O6 Y1 13.2(13) . . . 2_656 ?
O16 C32 O18 Y2 34.3(12) . . . . ?
O18 C32 O16 Ni3 -16.9(11) . . . . ?
C11 C10 O6 Y1 -170.3(10) . . . 2_656 ?
C11 C10 O8 Ni2 -179.1(8) . . . . ?
C30 N3 C28 C27 151.9(11) . . . . ?
C34 C32 O16 Ni3 169.7(13) . . . . ?
C34 C32 O18 Y2 -152.6(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.193 -0.193 0.000 956.3 196.3 '20 H2O'
2 -0.948 -0.948 0.500 956.3 196.3 '20 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2410261'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H100 Gd4 N8 Ni8 O36, 24[H2O]'
_chemical_formula_sum            'C80 H148 Gd4 N8 Ni8 O60'
_chemical_formula_weight         3280.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.9663(10)
_cell_length_b                   20.0465(9)
_cell_length_c                   26.2609(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.119(2)
_cell_angle_gamma                90
_cell_volume                     10830.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9097
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.542
_shelx_estimated_absorpt_T_min   0.389
_exptl_absorpt_coefficient_mu    3.874
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.9241.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            314922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.153
_diffrn_reflns_theta_min         2.180
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12456
_reflns_number_total             14593
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.377
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         14593
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+116.8280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1225
_refine_special_details          
'Disorder in ligands was handled using partial occupancies and restraints, affording a sensible model. Residual density is located around 1 Ang from a heavy atom position. Disordered water of crsytallisation was handled using a solvent mask with the reported formula taking this into account.,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 C37, O9, O13, C39, O12, O14, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N4, C28, C29, C30, C31, C32, C33, C34, C35, C36, O8, O7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N3, C19, C20, C21, C22, C23, C24, C25, C26, C27, O6, O5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: O9(0.4) O13(0.4) O16(0.5) O20(0.5) C39(0.4) H39A(0.4) H39B(0.4)
 H39C(0.4) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) O12(0.6) O14(0.6) O15(0.5)
 O19(0.5) C38(0.6) H38A(0.6) H38B(0.6) H38C(0.6) C41(0.5) H41A(0.5) H41B(0.5)
 H41C(0.5)
4.a Rotating group:
 O22(H22A,H22B), O25(H25A,H25B)
4.b Ternary CH refined with riding coordinates:
 O21(H21), O23(H23), O24(H24), O26(H26)
4.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C18(H18A,H18B), C26(H26A,H26B),
 C27(H27A,H27B), C35(H35A,H35B), C36(H36A,H36B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C20(H20), C21(H21A), C22(H22), C23(H23A), C25(H25),
 C29(H29), C30(H30), C31(H31), C32(H32), C34(H34)
4.e Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C38(H38A,H38B,H38C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.59220(2) 0.48352(2) 0.28379(2) 0.03515(7) Uani 1 1 d . . . . .
Gd2 Gd 0.59430(2) 0.67940(2) 0.27447(2) 0.03730(7) Uani 1 1 d . . . . .
Ni1 Ni 0.52806(5) 0.36993(4) 0.19895(3) 0.0548(2) Uani 1 1 d . . . . .
Ni2 Ni 0.71679(4) 0.56880(4) 0.25903(4) 0.0558(2) Uani 1 1 d . . . . .
Ni3 Ni 0.68419(4) 0.59619(5) 0.36898(4) 0.0578(2) Uani 1 1 d . . . . .
Ni4 Ni 0.49745(4) 0.79345(4) 0.30927(6) 0.0802(4) Uani 1 1 d . . . . .
O1 O 0.4931(2) 0.3618(2) 0.12312(17) 0.0573(11) Uani 1 1 d . . . . .
O2 O 0.5620(2) 0.36880(18) 0.27779(15) 0.0495(10) Uani 1 1 d . . . . .
O3 O 0.7420(2) 0.6229(2) 0.20253(19) 0.0551(11) Uani 1 1 d . . . . .
O4 O 0.70006(19) 0.5153(2) 0.3221(2) 0.0584(12) Uani 1 1 d . . . . .
O5 O 0.6748(2) 0.5405(3) 0.42997(18) 0.0621(12) Uani 1 1 d . U . . .
O6 O 0.70475(18) 0.6495(2) 0.30662(17) 0.0499(10) Uani 1 1 d . U . . .
O7 O 0.4287(2) 0.8044(2) 0.3506(2) 0.0702(14) Uani 1 1 d . U . . .
O8 O 0.5667(2) 0.7941(2) 0.2623(2) 0.0702(15) Uani 1 1 d . U . . .
O21 O 0.51562(18) 0.47208(18) 0.20304(14) 0.0381(8) Uani 1 1 d . . . . .
H21 H 0.5261 0.4979 0.1736 0.057 Uiso 1 1 calc R U . . .
O22 O 0.6139(2) 0.4379(2) 0.37125(16) 0.0515(10) Uani 1 1 d . . . . .
H22A H 0.6260 0.4696 0.3933 0.077 Uiso 1 1 d R U . . .
H22B H 0.5782 0.4233 0.3789 0.077 Uiso 1 1 d R U . . .
O23 O 0.61760(17) 0.57916(17) 0.23504(15) 0.0384(8) Uani 1 1 d . . . . .
H23 H 0.6017 0.5767 0.1971 0.058 Uiso 1 1 calc R U . . .
O24 O 0.58980(17) 0.58396(18) 0.32978(15) 0.0403(8) Uani 1 1 d . . . . .
H24 H 0.5563 0.5863 0.3516 0.061 Uiso 1 1 calc R U . . .
O25 O 0.6576(2) 0.7247(2) 0.21339(18) 0.0510(10) Uani 1 1 d . . . . .
H25A H 0.6760 0.6923 0.1997 0.077 Uiso 1 1 d R U . . .
H25B H 0.6318 0.7428 0.1873 0.077 Uiso 1 1 d R U . . .
O26 O 0.48890(18) 0.69158(18) 0.29852(17) 0.0431(9) Uani 1 1 d . . . . .
H26 H 0.4830 0.6658 0.3294 0.065 Uiso 1 1 calc R U . . .
N1 N 0.5581(3) 0.2756(3) 0.2045(2) 0.0525(12) Uani 1 1 d . . . . .
N2 N 0.8079(2) 0.5398(3) 0.2852(3) 0.0577(14) Uani 1 1 d . . . . .
N3 N 0.7716(3) 0.6267(4) 0.4033(3) 0.0734(18) Uani 1 1 d . U . . .
N4 N 0.5278(3) 0.8870(3) 0.3230(3) 0.0711(15) Uani 1 1 d . U . . .
C1 C 0.4959(3) 0.3080(4) 0.0948(3) 0.0560(16) Uani 1 1 d . . . . .
C2 C 0.4688(5) 0.3116(5) 0.0414(3) 0.089(3) Uani 1 1 d . . . . .
H2 H 0.4496 0.3517 0.0276 0.107 Uiso 1 1 calc R U . . .
C3 C 0.4697(7) 0.2577(6) 0.0092(4) 0.117(4) Uani 1 1 d . . . . .
H3 H 0.4492 0.2608 -0.0258 0.140 Uiso 1 1 calc R U . . .
C4 C 0.5008(5) 0.1986(5) 0.0277(4) 0.096(3) Uani 1 1 d . . . . .
H4 H 0.5032 0.1627 0.0051 0.115 Uiso 1 1 calc R U . . .
C5 C 0.5269(4) 0.1939(4) 0.0783(3) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.5468 0.1535 0.0908 0.081 Uiso 1 1 calc R U . . .
C6 C 0.5261(3) 0.2472(3) 0.1138(3) 0.0559(16) Uani 1 1 d . . . . .
C7 C 0.5554(3) 0.2347(3) 0.1668(3) 0.0557(16) Uani 1 1 d . . . . .
H7 H 0.5744 0.1926 0.1746 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5859(4) 0.2549(3) 0.2581(3) 0.068(2) Uani 1 1 d . . . . .
H8A H 0.6228 0.2249 0.2581 0.082 Uiso 1 1 calc R U . . .
H8B H 0.5531 0.2311 0.2731 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6084(4) 0.3171(3) 0.2903(3) 0.065(2) Uani 1 1 d . . . . .
H9A H 0.6141 0.3064 0.3273 0.078 Uiso 1 1 calc R U . . .
H9B H 0.6504 0.3319 0.2832 0.078 Uiso 1 1 calc R U . . .
C10 C 0.7983(3) 0.6209(3) 0.1880(3) 0.0509(15) Uani 1 1 d . . . . .
C11 C 0.8063(4) 0.6577(4) 0.1439(3) 0.0667(19) Uani 1 1 d . . . . .
H11 H 0.7716 0.6835 0.1262 0.080 Uiso 1 1 calc R U . . .
C12 C 0.8644(5) 0.6566(4) 0.1262(4) 0.081(3) Uani 1 1 d . . . . .
H12 H 0.8682 0.6813 0.0965 0.097 Uiso 1 1 calc R U . . .
C13 C 0.9175(4) 0.6192(4) 0.1517(4) 0.083(3) Uani 1 1 d . . . . .
H13 H 0.9564 0.6175 0.1390 0.100 Uiso 1 1 calc R U . . .
C14 C 0.9112(4) 0.5856(3) 0.1952(4) 0.072(2) Uani 1 1 d . . . . .
H14 H 0.9472 0.5619 0.2133 0.087 Uiso 1 1 calc R U . . .
C15 C 0.8528(3) 0.5846(3) 0.2145(3) 0.0605(19) Uani 1 1 d . . . . .
C16 C 0.8547(3) 0.5472(3) 0.2618(3) 0.0595(18) Uani 1 1 d . . . . .
H16 H 0.8942 0.5266 0.2765 0.071 Uiso 1 1 calc R U . . .
C17 C 0.8166(3) 0.5004(4) 0.3335(3) 0.072(2) Uani 1 1 d . . . . .
H17A H 0.8314 0.5294 0.3635 0.086 Uiso 1 1 calc R U . . .
H17B H 0.8494 0.4657 0.3331 0.086 Uiso 1 1 calc R U . . .
C18 C 0.7511(3) 0.4686(4) 0.3373(4) 0.073(2) Uani 1 1 d . . . . .
H18A H 0.7436 0.4292 0.3148 0.088 Uiso 1 1 calc R U . . .
H18B H 0.7519 0.4541 0.3731 0.088 Uiso 1 1 calc R U . . .
C19 C 0.7191(3) 0.5330(4) 0.4726(3) 0.0611(15) Uani 1 1 d . U . . .
C20 C 0.7062(4) 0.4861(5) 0.5100(3) 0.081(2) Uani 1 1 d . U . . .
H20 H 0.6674 0.4613 0.5029 0.097 Uiso 1 1 calc R U . . .
C21 C 0.7484(5) 0.4761(6) 0.5556(4) 0.104(3) Uani 1 1 d . U . . .
H21A H 0.7381 0.4448 0.5795 0.124 Uiso 1 1 calc R U . . .
C22 C 0.8048(5) 0.5104(6) 0.5671(4) 0.098(3) Uani 1 1 d . U . . .
H22 H 0.8334 0.5032 0.5989 0.117 Uiso 1 1 calc R U . . .
C23 C 0.8202(4) 0.5557(5) 0.5324(3) 0.082(2) Uani 1 1 d . U . . .
H23A H 0.8597 0.5791 0.5408 0.099 Uiso 1 1 calc R U . . .
C24 C 0.7783(4) 0.5681(4) 0.4844(3) 0.0673(16) Uani 1 1 d . U . . .
C25 C 0.8000(4) 0.6140(5) 0.4492(3) 0.074(2) Uani 1 1 d . U . . .
H25 H 0.8391 0.6368 0.4615 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8017(5) 0.6697(6) 0.3695(4) 0.107(4) Uani 1 1 d . U . . .
H26A H 0.8356 0.6444 0.3571 0.128 Uiso 1 1 calc R U . . .
H26B H 0.8225 0.7075 0.3899 0.128 Uiso 1 1 calc R U . . .
C27 C 0.7549(4) 0.6957(4) 0.3241(3) 0.074(2) Uani 1 1 d . U . . .
H27A H 0.7359 0.7374 0.3337 0.089 Uiso 1 1 calc R U . . .
H27B H 0.7780 0.7054 0.2959 0.089 Uiso 1 1 calc R U . . .
C28 C 0.4252(4) 0.8537(4) 0.3825(3) 0.0685(15) Uani 1 1 d . U . . .
C29 C 0.3766(4) 0.8516(5) 0.4133(4) 0.0812(19) Uani 1 1 d . U . . .
H29 H 0.3469 0.8159 0.4092 0.097 Uiso 1 1 calc R U . . .
C30 C 0.3717(5) 0.9016(5) 0.4496(4) 0.094(2) Uani 1 1 d . U . . .
H30 H 0.3388 0.8992 0.4694 0.112 Uiso 1 1 calc R U . . .
C31 C 0.4149(5) 0.9542(5) 0.4565(4) 0.095(2) Uani 1 1 d . U . . .
H31 H 0.4120 0.9871 0.4815 0.114 Uiso 1 1 calc R U . . .
C32 C 0.4625(4) 0.9588(4) 0.4270(4) 0.0841(19) Uani 1 1 d . U . . .
H32 H 0.4916 0.9949 0.4321 0.101 Uiso 1 1 calc R U . . .
C33 C 0.4681(4) 0.9106(4) 0.3896(3) 0.0730(15) Uani 1 1 d . U . . .
C34 C 0.5157(4) 0.9234(4) 0.3598(4) 0.0767(17) Uani 1 1 d . U . . .
H34 H 0.5408 0.9622 0.3676 0.092 Uiso 1 1 calc R U . . .
C35 C 0.5770(4) 0.9068(3) 0.2928(4) 0.083(2) Uani 1 1 d . U . . .
H35A H 0.6083 0.9371 0.3135 0.100 Uiso 1 1 calc R U . . .
H35B H 0.5558 0.9306 0.2615 0.100 Uiso 1 1 calc R U . . .
C36 C 0.6124(4) 0.8461(3) 0.2776(5) 0.090(3) Uani 1 1 d . U . . .
H36A H 0.6340 0.8575 0.2488 0.108 Uiso 1 1 calc R U . . .
H36B H 0.6456 0.8315 0.3070 0.108 Uiso 1 1 calc R U . . .
C37 C 0.6756(3) 0.4301(3) 0.1938(3) 0.0506(11) Uani 1 1 d . U . . .
C40 C 0.6134(4) 0.7316(4) 0.3993(3) 0.0608(17) Uani 1 1 d . . . . .
O9 O 0.6241(5) 0.3902(5) 0.1726(4) 0.0422(17) Uani 0.4 1 d . U P A 1
O13 O 0.6740(5) 0.4581(5) 0.2354(4) 0.0399(16) Uani 0.4 1 d . U P A 1
O16 O 0.6510(5) 0.6785(5) 0.4144(4) 0.063(2) Uani 0.5 1 d . . P B 1
O20 O 0.6033(5) 0.7430(4) 0.3503(4) 0.056(2) Uani 0.5 1 d . . P B 1
C39 C 0.7287(9) 0.4336(11) 0.1663(8) 0.071(5) Uani 0.4 1 d . U P A 1
H39A H 0.7659 0.4100 0.1858 0.107 Uiso 0.4 1 calc R U P A 1
H39B H 0.7402 0.4799 0.1623 0.107 Uiso 0.4 1 calc R U P A 1
H39C H 0.7158 0.4133 0.1324 0.107 Uiso 0.4 1 calc R U P A 1
C42 C 0.6003(13) 0.7734(11) 0.4359(8) 0.105(7) Uani 0.5 1 d . . P B 1
H42A H 0.5974 0.7483 0.4670 0.158 Uiso 0.5 1 calc R U P B 1
H42B H 0.5593 0.7958 0.4232 0.158 Uiso 0.5 1 calc R U P B 1
H42C H 0.6347 0.8063 0.4440 0.158 Uiso 0.5 1 calc R U P B 1
O12 O 0.7147(4) 0.4862(4) 0.2000(4) 0.066(2) Uani 0.6 1 d . U P A 2
O14 O 0.6387(4) 0.4210(4) 0.2204(3) 0.0603(18) Uani 0.6 1 d . U P A 2
O15 O 0.6342(4) 0.7036(4) 0.3674(3) 0.0442(17) Uani 0.5 1 d . . P B 2
O19 O 0.5602(4) 0.7717(5) 0.3906(3) 0.053(2) Uani 0.5 1 d . . P B 2
C38 C 0.6917(8) 0.3868(7) 0.1522(6) 0.087(4) Uani 0.6 1 d . U P A 2
H38A H 0.7257 0.3557 0.1671 0.130 Uiso 0.6 1 calc R U P A 2
H38B H 0.7067 0.4141 0.1263 0.130 Uiso 0.6 1 calc R U P A 2
H38C H 0.6533 0.3621 0.1359 0.130 Uiso 0.6 1 calc R U P A 2
C41 C 0.6430(9) 0.7242(12) 0.4581(6) 0.092(6) Uani 0.5 1 d . . P B 2
H41A H 0.6271 0.6835 0.4713 0.138 Uiso 0.5 1 calc R U P B 2
H41B H 0.6304 0.7622 0.4769 0.138 Uiso 0.5 1 calc R U P B 2
H41C H 0.6900 0.7224 0.4630 0.138 Uiso 0.5 1 calc R U P B 2


_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 O2 2.383(4) . ?
Gd1 O4 2.378(4) . ?
Gd1 O21 2.363(4) 2_655 ?
Gd1 O21 2.411(4) . ?
Gd1 O22 2.432(4) . ?
Gd1 O23 2.421(4) . ?
Gd1 O24 2.353(4) . ?
Gd1 O13 2.378(9) . ?
Gd1 O14 2.433(8) . ?
Gd2 O6 2.383(4) . ?
Gd2 O8 2.378(4) . ?
Gd2 O23 2.355(4) . ?
Gd2 O24 2.415(4) . ?
Gd2 O25 2.445(4) . ?
Gd2 O26 2.425(4) . ?
Gd2 O26 2.343(4) 2_655 ?
Gd2 O20 2.342(9) . ?
Gd2 O15 2.471(8) . ?
Ni1 Gd1 3.4913(9) 2_655 ?
Ni1 O1 1.992(4) . ?
Ni1 O2 2.093(5) 2_655 ?
Ni1 O2 2.055(4) . ?
Ni1 O21 2.070(4) . ?
Ni1 N1 1.989(5) . ?
Ni1 O9 2.288(10) . ?
Ni2 O3 1.990(5) . ?
Ni2 O4 2.060(5) . ?
Ni2 O6 2.089(5) . ?
Ni2 O23 2.064(4) . ?
Ni2 N2 1.989(5) . ?
Ni2 O12 2.264(8) . ?
Ni3 O4 2.101(5) . ?
Ni3 O5 1.993(5) . ?
Ni3 O6 2.069(4) . ?
Ni3 O24 2.062(4) . ?
Ni3 N3 1.977(6) . ?
Ni3 O16 2.225(9) . ?
Ni3 O15 2.391(9) . ?
Ni4 Gd2 3.4832(10) 2_655 ?
Ni4 O7 1.977(6) . ?
Ni4 O8 2.090(6) 2_655 ?
Ni4 O8 2.077(5) . ?
Ni4 O26 2.065(4) . ?
Ni4 N4 1.990(5) . ?
Ni4 O19 2.324(9) . ?
O1 C1 1.318(7) . ?
O2 Ni1 2.093(5) 2_655 ?
O2 C9 1.417(7) . ?
O3 C10 1.309(7) . ?
O4 C18 1.421(7) . ?
O5 C19 1.319(8) . ?
O6 C27 1.409(7) . ?
O7 C28 1.306(8) . ?
O8 Ni4 2.090(6) 2_655 ?
O8 C36 1.421(8) . ?
O21 Gd1 2.363(4) 2_655 ?
O21 H21 0.9900 . ?
O22 H22A 0.8642 . ?
O22 H22B 0.8641 . ?
O23 H23 0.9900 . ?
O24 H24 0.9900 . ?
O25 H25A 0.8675 . ?
O25 H25B 0.8672 . ?
O26 Gd2 2.343(4) 2_655 ?
O26 H26 0.9900 . ?
N1 C7 1.279(8) . ?
N1 C8 1.475(9) . ?
N2 C16 1.262(9) . ?
N2 C17 1.474(10) . ?
N3 C25 1.262(9) . ?
N3 C26 1.464(11) . ?
N4 C34 1.276(11) . ?
N4 C35 1.470(12) . ?
C1 C2 1.407(10) . ?
C1 C6 1.421(10) . ?
C2 H2 0.9400 . ?
C2 C3 1.375(12) . ?
C3 H3 0.9400 . ?
C3 C4 1.394(15) . ?
C4 H4 0.9400 . ?
C4 C5 1.338(12) . ?
C5 H5 0.9400 . ?
C5 C6 1.421(9) . ?
C6 C7 1.429(10) . ?
C7 H7 0.9400 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.528(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.410(10) . ?
C10 C15 1.419(10) . ?
C11 H11 0.9400 . ?
C11 C12 1.385(11) . ?
C12 H12 0.9400 . ?
C12 C13 1.401(13) . ?
C13 H13 0.9400 . ?
C13 C14 1.354(13) . ?
C14 H14 0.9400 . ?
C14 C15 1.413(10) . ?
C15 C16 1.445(11) . ?
C16 H16 0.9400 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.535(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.421(11) . ?
C19 C24 1.410(11) . ?
C20 H20 0.9400 . ?
C20 C21 1.360(11) . ?
C21 H21A 0.9400 . ?
C21 C22 1.351(14) . ?
C22 H22 0.9400 . ?
C22 C23 1.368(13) . ?
C23 H23A 0.9400 . ?
C23 C24 1.413(10) . ?
C24 C25 1.439(12) . ?
C25 H25 0.9400 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C27 1.485(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.420(13) . ?
C28 C33 1.442(11) . ?
C29 H29 0.9400 . ?
C29 C30 1.400(12) . ?
C30 H30 0.9400 . ?
C30 C31 1.380(14) . ?
C31 H31 0.9400 . ?
C31 C32 1.379(14) . ?
C32 H32 0.9400 . ?
C32 C33 1.400(11) . ?
C33 C34 1.406(13) . ?
C34 H34 0.9400 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 C36 1.518(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 O9 1.371(12) . ?
C37 O13 1.235(11) . ?
C37 C39 1.440(18) . ?
C37 O12 1.382(10) . ?
C37 O14 1.153(10) . ?
C37 C38 1.486(14) . ?
C40 O16 1.337(12) . ?
C40 O20 1.283(11) . ?
C40 C42 1.34(2) . ?
C40 O15 1.161(11) . ?
C40 O19 1.359(11) . ?
C40 C41 1.557(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?

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
O2 Gd1 O21 74.13(13) . . ?
O2 Gd1 O22 72.44(14) . . ?
O2 Gd1 O23 144.31(14) . . ?
O2 Gd1 O14 66.1(2) . . ?
O4 Gd1 O2 120.38(14) . . ?
O4 Gd1 O21 144.62(15) . . ?
O4 Gd1 O22 73.22(15) . . ?
O4 Gd1 O23 73.95(13) . . ?
O4 Gd1 O13 63.8(3) . . ?
O4 Gd1 O14 87.3(3) . . ?
O21 Gd1 O2 70.49(14) 2_655 . ?
O21 Gd1 O4 145.34(15) 2_655 . ?
O21 Gd1 O21 68.03(14) 2_655 . ?
O21 Gd1 O22 80.54(14) 2_655 . ?
O21 Gd1 O22 140.03(14) . . ?
O21 Gd1 O23 117.93(12) 2_655 . ?
O21 Gd1 O23 77.72(13) . . ?
O21 Gd1 O13 150.0(3) 2_655 . ?
O21 Gd1 O14 124.8(2) 2_655 . ?
O21 Gd1 O14 68.7(2) . . ?
O22 Gd1 O14 115.2(2) . . ?
O23 Gd1 O22 140.99(14) . . ?
O23 Gd1 O14 83.6(2) . . ?
O24 Gd1 O2 145.89(14) . . ?
O24 Gd1 O4 70.50(15) . . ?
O24 Gd1 O21 83.81(12) . 2_655 ?
O24 Gd1 O21 117.14(12) . . ?
O24 Gd1 O22 81.72(14) . . ?
O24 Gd1 O23 67.82(13) . . ?
O24 Gd1 O13 123.1(3) . . ?
O24 Gd1 O14 147.5(2) . . ?
O13 Gd1 O2 88.2(3) . . ?
O13 Gd1 O21 86.3(3) . . ?
O13 Gd1 O22 113.6(2) . . ?
O13 Gd1 O23 68.4(2) . . ?
O6 Gd2 O24 74.67(13) . . ?
O6 Gd2 O25 73.30(14) . . ?
O6 Gd2 O26 143.62(15) . . ?
O6 Gd2 O15 65.1(2) . . ?
O8 Gd2 O6 119.06(15) . . ?
O8 Gd2 O24 144.10(17) . . ?
O8 Gd2 O25 72.66(16) . . ?
O8 Gd2 O26 74.15(14) . . ?
O8 Gd2 O15 88.3(3) . . ?
O23 Gd2 O6 70.81(14) . . ?
O23 Gd2 O8 146.32(18) . . ?
O23 Gd2 O24 67.91(13) . . ?
O23 Gd2 O25 80.99(14) . . ?
O23 Gd2 O26 118.51(12) . . ?
O23 Gd2 O15 122.9(2) . . ?
O24 Gd2 O25 141.06(14) . . ?
O24 Gd2 O26 77.29(13) . . ?
O24 Gd2 O15 66.8(2) . . ?
O25 Gd2 O15 116.8(2) . . ?
O26 Gd2 O6 146.65(15) 2_655 . ?
O26 Gd2 O8 70.47(16) 2_655 . ?
O26 Gd2 O23 85.07(13) 2_655 . ?
O26 Gd2 O24 117.75(12) 2_655 . ?
O26 Gd2 O25 140.41(14) . . ?
O26 Gd2 O25 80.63(14) 2_655 . ?
O26 Gd2 O26 68.31(17) 2_655 . ?
O26 Gd2 O15 82.8(2) . . ?
O26 Gd2 O15 147.7(2) 2_655 . ?
O20 Gd2 O6 85.5(3) . . ?
O20 Gd2 O8 64.2(3) . . ?
O20 Gd2 O23 148.1(3) . . ?
O20 Gd2 O24 85.7(2) . . ?
O20 Gd2 O25 113.0(2) . . ?
O20 Gd2 O26 69.6(3) . . ?
O20 Gd2 O26 124.4(3) . 2_655 ?
O1 Ni1 Gd1 92.70(13) . 2_655 ?
O1 Ni1 O2 174.49(18) . . ?
O1 Ni1 O2 96.42(18) . 2_655 ?
O1 Ni1 O21 96.14(17) . . ?
O1 Ni1 O9 83.6(3) . . ?
O2 Ni1 Gd1 41.81(10) 2_655 2_655 ?
O2 Ni1 Gd1 89.68(11) . 2_655 ?
O2 Ni1 O2 82.07(18) . 2_655 ?
O2 Ni1 O21 88.92(14) . . ?
O2 Ni1 O9 170.3(3) 2_655 . ?
O2 Ni1 O9 98.8(3) . . ?
O21 Ni1 Gd1 41.11(11) . 2_655 ?
O21 Ni1 O2 82.29(15) . 2_655 ?
O21 Ni1 O9 88.1(3) . . ?
N1 Ni1 Gd1 146.78(17) . 2_655 ?
N1 Ni1 O1 92.6(2) . . ?
N1 Ni1 O2 82.68(19) . . ?
N1 Ni1 O2 105.0(2) . 2_655 ?
N1 Ni1 O21 167.9(2) . . ?
N1 Ni1 O9 84.7(3) . . ?
O9 Ni1 Gd1 128.5(2) . 2_655 ?
O3 Ni2 O4 174.00(19) . . ?
O3 Ni2 O6 95.97(18) . . ?
O3 Ni2 O23 96.57(16) . . ?
O3 Ni2 O12 82.0(3) . . ?
O4 Ni2 O6 82.13(19) . . ?
O4 Ni2 O23 88.86(15) . . ?
O4 Ni2 O12 100.7(3) . . ?
O6 Ni2 O12 171.1(3) . . ?
O23 Ni2 O6 82.75(15) . . ?
O23 Ni2 O12 88.8(3) . . ?
N2 Ni2 O3 92.4(2) . . ?
N2 Ni2 O4 82.6(2) . . ?
N2 Ni2 O6 103.8(2) . . ?
N2 Ni2 O23 168.3(2) . . ?
N2 Ni2 O12 85.0(3) . . ?
O4 Ni3 O16 171.1(3) . . ?
O4 Ni3 O15 143.4(2) . . ?
O5 Ni3 O4 95.2(2) . . ?
O5 Ni3 O6 173.33(19) . . ?
O5 Ni3 O24 95.78(17) . . ?
O5 Ni3 O16 84.0(3) . . ?
O5 Ni3 O15 114.0(3) . . ?
O6 Ni3 O4 81.62(18) . . ?
O6 Ni3 O16 100.1(3) . . ?
O6 Ni3 O15 71.3(2) . . ?
O24 Ni3 O4 82.00(16) . . ?
O24 Ni3 O6 89.58(15) . . ?
O24 Ni3 O16 89.3(3) . . ?
O24 Ni3 O15 73.9(2) . . ?
N3 Ni3 O4 105.6(3) . . ?
N3 Ni3 O5 91.9(2) . . ?
N3 Ni3 O6 83.4(2) . . ?
N3 Ni3 O24 168.7(2) . . ?
N3 Ni3 O16 83.3(3) . . ?
N3 Ni3 O15 95.4(3) . . ?
O7 Ni4 Gd2 92.71(14) . 2_655 ?
O7 Ni4 O8 172.7(2) . . ?
O7 Ni4 O8 94.8(2) . 2_655 ?
O7 Ni4 O26 97.55(18) . . ?
O7 Ni4 N4 92.2(3) . . ?
O7 Ni4 O19 81.9(3) . . ?
O8 Ni4 Gd2 41.84(11) 2_655 2_655 ?
O8 Ni4 Gd2 89.63(14) . 2_655 ?
O8 Ni4 O8 82.41(19) . 2_655 ?
O8 Ni4 O19 168.5(3) 2_655 . ?
O8 Ni4 O19 102.2(3) . . ?
O26 Ni4 Gd2 40.68(12) . 2_655 ?
O26 Ni4 O8 88.70(16) . . ?
O26 Ni4 O8 81.92(16) . 2_655 ?
O26 Ni4 O19 87.6(3) . . ?
N4 Ni4 Gd2 148.3(2) . 2_655 ?
N4 Ni4 O8 106.5(2) . 2_655 ?
N4 Ni4 O8 82.3(2) . . ?
N4 Ni4 O26 166.6(2) . . ?
N4 Ni4 O19 84.6(3) . . ?
O19 Ni4 Gd2 127.1(2) . 2_655 ?
C1 O1 Ni1 125.7(4) . . ?
Ni1 O2 Gd1 95.27(15) . . ?
Ni1 O2 Gd1 102.34(15) 2_655 . ?
Ni1 O2 Ni1 97.92(18) . 2_655 ?
C9 O2 Gd1 121.9(4) . . ?
C9 O2 Ni1 109.2(4) . . ?
C9 O2 Ni1 124.0(4) . 2_655 ?
C10 O3 Ni2 125.8(4) . . ?
Ni2 O4 Gd1 95.43(17) . . ?
Ni2 O4 Ni3 98.05(18) . . ?
Ni3 O4 Gd1 102.10(17) . . ?
C18 O4 Gd1 123.1(4) . . ?
C18 O4 Ni2 109.5(4) . . ?
C18 O4 Ni3 122.7(5) . . ?
C19 O5 Ni3 125.8(5) . . ?
Ni2 O6 Gd2 101.78(16) . . ?
Ni3 O6 Gd2 94.23(15) . . ?
Ni3 O6 Ni2 98.12(18) . . ?
C27 O6 Gd2 124.2(4) . . ?
C27 O6 Ni2 122.3(5) . . ?
C27 O6 Ni3 109.7(4) . . ?
C28 O7 Ni4 124.9(5) . . ?
Ni4 O8 Gd2 95.42(19) . . ?
Ni4 O8 Gd2 102.26(19) 2_655 . ?
Ni4 O8 Ni4 97.58(19) . 2_655 ?
C36 O8 Gd2 122.6(5) . . ?
C36 O8 Ni4 110.4(5) . . ?
C36 O8 Ni4 122.7(6) . 2_655 ?
Gd1 O21 Gd1 110.83(14) 2_655 . ?
Gd1 O21 H21 115.3 2_655 . ?
Gd1 O21 H21 115.3 . . ?
Ni1 O21 Gd1 103.72(16) . 2_655 ?
Ni1 O21 Gd1 94.05(13) . . ?
Ni1 O21 H21 115.3 . . ?
Gd1 O22 H22A 109.5 . . ?
Gd1 O22 H22B 109.5 . . ?
H22A O22 H22B 104.4 . . ?
Gd1 O23 H23 115.3 . . ?
Gd2 O23 Gd1 110.96(15) . . ?
Gd2 O23 H23 115.3 . . ?
Ni2 O23 Gd1 94.03(13) . . ?
Ni2 O23 Gd2 103.53(16) . . ?
Ni2 O23 H23 115.3 . . ?
Gd1 O24 Gd2 111.22(16) . . ?
Gd1 O24 H24 115.2 . . ?
Gd2 O24 H24 115.2 . . ?
Ni3 O24 Gd1 104.15(16) . . ?
Ni3 O24 Gd2 93.50(13) . . ?
Ni3 O24 H24 115.2 . . ?
Gd2 O25 H25A 109.6 . . ?
Gd2 O25 H25B 109.9 . . ?
H25A O25 H25B 104.2 . . ?
Gd2 O26 Gd2 110.40(17) 2_655 . ?
Gd2 O26 H26 115.2 . . ?
Gd2 O26 H26 115.2 2_655 . ?
Ni4 O26 Gd2 104.26(17) . 2_655 ?
Ni4 O26 Gd2 94.34(14) . . ?
Ni4 O26 H26 115.2 . . ?
C7 N1 Ni1 125.9(5) . . ?
C7 N1 C8 120.6(6) . . ?
C8 N1 Ni1 113.5(4) . . ?
C16 N2 Ni2 125.6(5) . . ?
C16 N2 C17 120.2(6) . . ?
C17 N2 Ni2 113.9(4) . . ?
C25 N3 Ni3 126.8(6) . . ?
C25 N3 C26 121.2(7) . . ?
C26 N3 Ni3 112.0(5) . . ?
C34 N4 Ni4 124.9(7) . . ?
C34 N4 C35 121.1(7) . . ?
C35 N4 Ni4 113.0(5) . . ?
O1 C1 C2 117.9(7) . . ?
O1 C1 C6 124.7(6) . . ?
C2 C1 C6 117.4(7) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(10) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(10) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(8) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.0(9) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C7 124.8(6) . . ?
C5 C6 C1 118.4(7) . . ?
C5 C6 C7 116.8(7) . . ?
N1 C7 C6 126.0(6) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
N1 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
N1 C8 C9 108.7(5) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
O2 C9 C8 110.1(6) . . ?
O2 C9 H9A 109.6 . . ?
O2 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
O3 C10 C11 118.7(6) . . ?
O3 C10 C15 123.9(6) . . ?
C11 C10 C15 117.3(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(8) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(9) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(7) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.8(8) . . ?
C15 C14 H14 118.6 . . ?
C10 C15 C16 125.0(6) . . ?
C14 C15 C10 119.2(8) . . ?
C14 C15 C16 115.7(7) . . ?
N2 C16 C15 125.8(6) . . ?
N2 C16 H16 117.1 . . ?
C15 C16 H16 117.1 . . ?
N2 C17 H17A 110.0 . . ?
N2 C17 H17B 110.0 . . ?
N2 C17 C18 108.4(6) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
O4 C18 C17 110.0(6) . . ?
O4 C18 H18A 109.7 . . ?
O4 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O5 C19 C20 117.8(7) . . ?
O5 C19 C24 125.1(7) . . ?
C24 C19 C20 117.1(7) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(9) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 C20 120.9(10) . . ?
C22 C21 H21A 119.6 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(9) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23A 119.2 . . ?
C22 C23 C24 121.7(9) . . ?
C24 C23 H23A 119.2 . . ?
C19 C24 C23 118.5(8) . . ?
C19 C24 C25 123.6(7) . . ?
C23 C24 C25 117.9(8) . . ?
N3 C25 C24 126.3(7) . . ?
N3 C25 H25 116.9 . . ?
C24 C25 H25 116.9 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C27 113.5(7) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
O6 C27 C26 111.5(7) . . ?
O6 C27 H27A 109.3 . . ?
O6 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
O7 C28 C29 118.6(8) . . ?
O7 C28 C33 124.8(8) . . ?
C29 C28 C33 116.6(7) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.5(9) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(11) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(9) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.1(9) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 120.2(9) . . ?
C32 C33 C34 115.4(8) . . ?
C34 C33 C28 124.4(7) . . ?
N4 C34 C33 125.7(7) . . ?
N4 C34 H34 117.1 . . ?
C33 C34 H34 117.1 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 C36 110.8(6) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
O8 C36 C35 108.9(6) . . ?
O8 C36 H36A 109.9 . . ?
O8 C36 H36B 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O9 C37 C39 116.8(10) . . ?
O13 C37 O9 118.0(8) . . ?
O13 C37 C39 125.2(11) . . ?
O12 C37 C38 110.4(8) . . ?
O14 C37 O12 120.6(7) . . ?
O14 C37 C38 128.9(9) . . ?
O16 C40 C42 118.4(13) . . ?
O20 C40 O16 114.3(9) . . ?
O20 C40 C42 126.1(13) . . ?
O15 C40 O19 125.1(8) . . ?
O15 C40 C41 122.5(11) . . ?
O19 C40 C41 112.3(10) . . ?
C37 O9 Ni1 130.7(6) . . ?
C37 O13 Gd1 135.7(7) . . ?
C40 O16 Ni3 131.2(7) . . ?
C40 O20 Gd2 136.6(7) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 O12 Ni2 127.5(6) . . ?
C37 O14 Gd1 137.5(7) . . ?
Ni3 O15 Gd2 84.5(3) . . ?
C40 O15 Gd2 134.8(7) . . ?
C40 O15 Ni3 130.3(7) . . ?
C40 O19 Ni4 124.5(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O2 C9 C8 -150.2(5) . . . . ?
Gd1 O4 C18 C17 150.7(5) . . . . ?
Gd2 O6 C27 C26 142.8(7) . . . . ?
Gd2 O8 C36 C35 -149.0(6) . . . . ?
Ni1 O1 C1 C2 -179.6(6) . . . . ?
Ni1 O1 C1 C6 -1.7(10) . . . . ?
Ni1 O2 C9 C8 73.5(7) 2_655 . . . ?
Ni1 O2 C9 C8 -40.8(7) . . . . ?
Ni1 N1 C7 C6 -4.8(10) . . . . ?
Ni1 N1 C8 C9 -22.4(8) . . . . ?
Ni2 O3 C10 C11 173.9(5) . . . . ?
Ni2 O3 C10 C15 -7.3(9) . . . . ?
Ni2 O4 C18 C17 40.2(8) . . . . ?
Ni2 O6 C27 C26 -80.9(9) . . . . ?
Ni2 N2 C16 C15 7.3(10) . . . . ?
Ni2 N2 C17 C18 23.6(8) . . . . ?
Ni3 O4 C18 C17 -73.6(8) . . . . ?
Ni3 O5 C19 C20 -174.0(6) . . . . ?
Ni3 O5 C19 C24 6.4(11) . . . . ?
Ni3 O6 C27 C26 33.0(9) . . . . ?
Ni3 N3 C25 C24 8.0(14) . . . . ?
Ni3 N3 C26 C27 15.8(12) . . . . ?
Ni4 O7 C28 C29 -174.1(5) . . . . ?
Ni4 O7 C28 C33 5.0(10) . . . . ?
Ni4 O8 C36 C35 -38.1(10) . . . . ?
Ni4 O8 C36 C35 75.8(9) 2_655 . . . ?
Ni4 N4 C34 C33 -15.0(11) . . . . ?
Ni4 N4 C35 C36 -24.3(9) . . . . ?
O1 C1 C2 C3 180.0(10) . . . . ?
O1 C1 C6 C5 -178.2(6) . . . . ?
O1 C1 C6 C7 2.7(11) . . . . ?
O3 C10 C11 C12 -178.9(7) . . . . ?
O3 C10 C15 C14 179.7(6) . . . . ?
O3 C10 C15 C16 -2.4(10) . . . . ?
O5 C19 C20 C21 -178.5(9) . . . . ?
O5 C19 C24 C23 178.4(8) . . . . ?
O5 C19 C24 C25 -4.3(13) . . . . ?
O7 C28 C29 C30 177.6(7) . . . . ?
O7 C28 C33 C32 -176.2(7) . . . . ?
O7 C28 C33 C34 5.9(12) . . . . ?
N1 C8 C9 O2 41.6(9) . . . . ?
N2 C17 C18 O4 -41.9(10) . . . . ?
N3 C26 C27 O6 -32.9(13) . . . . ?
N4 C35 C36 O8 41.1(11) . . . . ?
C1 C2 C3 C4 -3.5(19) . . . . ?
C1 C6 C7 N1 0.8(11) . . . . ?
C2 C1 C6 C5 -0.3(10) . . . . ?
C2 C1 C6 C7 -179.3(7) . . . . ?
C2 C3 C4 C5 3.3(19) . . . . ?
C3 C4 C5 C6 -1.8(15) . . . . ?
C4 C5 C6 C1 0.3(11) . . . . ?
C4 C5 C6 C7 179.4(8) . . . . ?
C5 C6 C7 N1 -178.3(7) . . . . ?
C6 C1 C2 C3 1.9(14) . . . . ?
C7 N1 C8 C9 157.0(7) . . . . ?
C8 N1 C7 C6 175.9(7) . . . . ?
C10 C11 C12 C13 -0.6(12) . . . . ?
C10 C15 C16 N2 2.4(11) . . . . ?
C11 C10 C15 C14 -1.5(9) . . . . ?
C11 C10 C15 C16 176.4(6) . . . . ?
C11 C12 C13 C14 -1.8(12) . . . . ?
C12 C13 C14 C15 2.6(12) . . . . ?
C13 C14 C15 C10 -0.9(11) . . . . ?
C13 C14 C15 C16 -179.0(7) . . . . ?
C14 C15 C16 N2 -179.6(7) . . . . ?
C15 C10 C11 C12 2.2(10) . . . . ?
C16 N2 C17 C18 -150.1(7) . . . . ?
C17 N2 C16 C15 -179.7(7) . . . . ?
C19 C20 C21 C22 -0.4(18) . . . . ?
C19 C24 C25 N3 -3.5(15) . . . . ?
C20 C19 C24 C23 -1.2(12) . . . . ?
C20 C19 C24 C25 176.0(8) . . . . ?
C20 C21 C22 C23 -0.3(19) . . . . ?
C21 C22 C23 C24 0.2(17) . . . . ?
C22 C23 C24 C19 0.6(14) . . . . ?
C22 C23 C24 C25 -176.8(9) . . . . ?
C23 C24 C25 N3 173.8(9) . . . . ?
C24 C19 C20 C21 1.2(14) . . . . ?
C25 N3 C26 C27 -162.4(9) . . . . ?
C26 N3 C25 C24 -174.1(10) . . . . ?
C28 C29 C30 C31 -0.5(13) . . . . ?
C28 C33 C34 N4 -0.3(13) . . . . ?
C29 C28 C33 C32 2.9(10) . . . . ?
C29 C28 C33 C34 -175.0(7) . . . . ?
C29 C30 C31 C32 1.3(14) . . . . ?
C30 C31 C32 C33 0.0(13) . . . . ?
C31 C32 C33 C28 -2.1(12) . . . . ?
C31 C32 C33 C34 175.9(8) . . . . ?
C32 C33 C34 N4 -178.3(7) . . . . ?
C33 C28 C29 C30 -1.6(11) . . . . ?
C34 N4 C35 C36 144.8(8) . . . . ?
C35 N4 C34 C33 177.3(7) . . . . ?
O9 C37 O13 Gd1 -17.9(13) . . . . ?
O13 C37 O9 Ni1 4.6(12) . . . . ?
O16 C40 O20 Gd2 31.4(14) . . . . ?
O20 C40 O16 Ni3 -12.8(13) . . . . ?
C39 C37 O9 Ni1 -178.0(12) . . . . ?
C39 C37 O13 Gd1 165.0(13) . . . . ?
C42 C40 O16 Ni3 178.9(13) . . . . ?
C42 C40 O20 Gd2 -161.4(15) . . . . ?
O12 C37 O14 Gd1 12.0(14) . . . . ?
O14 C37 O12 Ni2 -0.3(12) . . . . ?
O15 C40 O19 Ni4 0.3(13) . . . . ?
O19 C40 O15 Gd2 -12.5(15) . . . . ?
O19 C40 O15 Ni3 -144.2(8) . . . . ?
C38 C37 O12 Ni2 -177.3(9) . . . . ?
C38 C37 O14 Gd1 -171.6(11) . . . . ?
C41 C40 O15 Gd2 164.7(12) . . . . ?
C41 C40 O15 Ni3 33.0(15) . . . . ?
C41 C40 O19 Ni4 -177.2(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.712 -0.712 0.000 1000.0 466.2 '48 H2O'
2 -0.832 0.832 0.500 1000.0 466.2 '48 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
