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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_tnd525h8
_database_code_depnum_ccdc_archive 'CCDC 2116396'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H34 La N2 Ni3 O25, C H4 O, 4(H2 O), N O3'
_chemical_formula_sum            'C38 H46 La N3 Ni3 O33'
_chemical_formula_weight         1387.82
_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 0.0181 0.0091 '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'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4295(8)
_cell_length_b                   19.2819(15)
_cell_length_c                   24.0313(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.277(3)
_cell_angle_gamma                90
_cell_volume                     4722.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      75.50
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    9.197
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.2310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1543 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.3064.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28526
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.965
_diffrn_ambient_temperature      100.00
_diffrn_detector                 
'PHOTON III M28 Charge-Integrating Pixel Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'Helios Optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker IuS DIAMOND'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7886
_reflns_number_total             8337
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.915
_refine_diff_density_min         -2.268
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.00098(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.081
_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)+(0.1205P)²+11.9461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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
 O17-H17
 0.87 with sigma of 0.01
 Ni4-H17
 2.680886 with sigma of 0.02
 C60-H17
 1.89443 with sigma of 0.02
 La1-H25A \\sim La1-H25B
 with sigma of 0.02
3.a Free rotating group:
 O25(H25A,H25B), O33(H33A,H33B), O29(H29A,H29B), O30(H30A,H30B), O32(H32A,H32B)
3.b Rotating group:
 O16(H16A,H16B), O14(H14A,H14B), O15(H15A,H15B), O18(H18A,H18B), O13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C52(H52), C32(H32), C31(H31), C51(H51), C26(H26), C28(H28), C6(H6),
 C46(H46), C29(H29), C27(H27), C12(H12), C47(H47), C7(H7), C49(H49), C9(H9),
 C8(H8), C48(H48)
3.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C60(H60A,H60B,H60C)
3.e Idealised tetrahedral OH refined as rotating group:
 O31(H31A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
La1 La 0.50891(3) 0.50826(2) 0.24405(2) 0.01490(15) Uani 1 1 d D . . . .
Ni2 Ni 0.50554(7) 0.69885(5) 0.24026(4) 0.0164(2) Uani 1 1 d . . . . .
Ni3 Ni 0.24290(9) 0.40957(5) 0.15456(4) 0.0184(2) Uani 1 1 d . . . . .
Ni4 Ni 0.73491(8) 0.42280(5) 0.36216(4) 0.0174(2) Uani 1 1 d D . . . .
O10 O 0.7175(4) 0.5143(2) 0.32370(17) 0.0202(9) Uani 1 1 d . . . . .
O7 O 0.5795(3) 0.39751(19) 0.30221(16) 0.0176(8) Uani 1 1 d . . . . .
O11 O 0.6350(3) 0.62345(19) 0.26875(15) 0.0160(7) Uani 1 1 d . . . . .
O3 O 0.2769(4) 0.5069(2) 0.17927(18) 0.0207(9) Uani 1 1 d . . . . .
O6 O 0.4133(4) 0.39139(19) 0.20746(16) 0.0181(8) Uani 1 1 d . . . . .
O2 O 0.3774(3) 0.6220(2) 0.21643(15) 0.0179(8) Uani 1 1 d . . . . .
O20 O 0.3265(4) 0.4722(2) 0.30077(16) 0.0215(8) Uani 1 1 d . . . . .
O19 O 0.4420(4) 0.5611(2) 0.33495(16) 0.0227(8) Uani 1 1 d . . . . .
O5 O 0.2268(4) 0.30937(19) 0.13405(16) 0.0213(8) Uani 1 1 d . . . . .
O16 O 0.3301(4) 0.4257(2) 0.08575(17) 0.0252(9) Uani 1 1 d . . . . .
H16A H 0.325985 0.395597 0.058142 0.038 Uiso 1 1 d R U . . .
H16B H 0.413476 0.436486 0.095702 0.038 Uiso 1 1 d R U . . .
O12 O 0.6491(3) 0.76942(19) 0.26034(16) 0.0195(8) Uani 1 1 d . . . . .
O9 O 0.8960(4) 0.4529(2) 0.41698(17) 0.0233(9) Uani 1 1 d . . . . .
O8 O 0.7381(4) 0.3271(2) 0.39353(16) 0.0228(8) Uani 1 1 d . . . . .
O1 O 0.3597(3) 0.7680(2) 0.21506(16) 0.0206(8) Uani 1 1 d . . . . .
O14 O 0.5516(4) 0.6990(2) 0.15978(16) 0.0215(8) Uani 1 1 d . . . . .
H14A H 0.492234 0.722651 0.135974 0.032 Uiso 1 1 d R U . . .
H14B H 0.544873 0.656901 0.145834 0.032 Uiso 1 1 d R U . . .
O17 O 0.6175(4) 0.4638(2) 0.41508(16) 0.0258(9) Uani 1 1 d D . . . .
H17 H 0.609(5) 0.5087(6) 0.4185(17) 0.039 Uiso 1 1 d D U . . .
O22 O 0.5317(4) 0.5550(2) 0.14451(16) 0.0242(9) Uani 1 1 d . . . . .
O15 O 0.1380(4) 0.3932(2) 0.22163(17) 0.0218(8) Uani 1 1 d . . . . .
H15A H 0.142212 0.349472 0.231055 0.033 Uiso 1 1 d R U . . .
H15B H 0.178434 0.414591 0.252366 0.033 Uiso 1 1 d R U . . .
O18 O 0.8632(4) 0.39046(19) 0.30683(17) 0.0219(8) Uani 1 1 d . . . . .
H18A H 0.947204 0.390709 0.322600 0.033 Uiso 1 1 d R U . . .
H18B H 0.846891 0.347352 0.295838 0.033 Uiso 1 1 d R U . . .
O13 O 0.4610(4) 0.7033(2) 0.32113(16) 0.0209(8) Uani 1 1 d . . . . .
H13A H 0.452119 0.661393 0.333289 0.031 Uiso 1 1 d R U . . .
H13B H 0.384030 0.722113 0.318429 0.031 Uiso 1 1 d R U . . .
O4 O 0.0730(4) 0.4356(2) 0.10452(18) 0.0257(9) Uani 1 1 d . . . . .
O23 O 0.5871(4) 0.4700(2) 0.09373(19) 0.0307(10) Uani 1 1 d . . . . .
O31 O 0.2708(4) 0.5238(2) 0.00268(18) 0.0283(9) Uani 1 1 d . . . . .
H31A H 0.295683 0.501490 0.033079 0.043 Uiso 1 1 calc R U . . .
O25 O 0.7011(4) 0.4527(2) 0.21364(17) 0.0238(9) Uani 1 1 d G . . . .
H25A H 0.773590 0.438595 0.235775 0.036 Uiso 1 1 d DG U . . .
H25B H 0.713335 0.446051 0.179314 0.036 Uiso 1 1 d DG U . . .
O33 O 1.1183(4) 0.4039(2) 0.35364(19) 0.0303(10) Uani 1 1 d G . . . .
H33A H 1.172778 0.437132 0.366904 0.045 Uiso 1 1 d G U . . .
H33B H 1.102695 0.383620 0.383906 0.045 Uiso 1 1 d G U . . .
O21 O 0.2834(4) 0.5266(2) 0.37465(17) 0.0288(9) Uani 1 1 d . . . . .
O29 O 0.5955(4) 0.7792(2) 0.41143(18) 0.0300(9) Uani 1 1 d G . . . .
H29A H 0.640120 0.757128 0.440786 0.045 Uiso 1 1 d G U . . .
H29B H 0.551525 0.749708 0.387347 0.045 Uiso 1 1 d G U . . .
O26 O 0.6289(4) 0.6064(2) 0.43837(18) 0.0300(10) Uani 1 1 d . . . . .
N1 N 0.3498(4) 0.5202(2) 0.3376(2) 0.0204(10) Uani 1 1 d . . . . .
O28 O 0.7448(4) 0.6881(2) 0.48787(18) 0.0299(9) Uani 1 1 d . . . . .
O27 O 0.7832(4) 0.5799(2) 0.51134(18) 0.0362(11) Uani 1 1 d . . . . .
O30 O 0.4522(4) 0.7955(2) 0.07933(18) 0.0324(10) Uani 1 1 d G . . . .
H30A H 0.524466 0.810110 0.070743 0.049 Uiso 1 1 d G U . . .
H30B H 0.395927 0.794158 0.046952 0.049 Uiso 1 1 d G U . . .
O24 O 0.6536(4) 0.5743(2) 0.08336(18) 0.0357(10) Uani 1 1 d . . . . .
N2 N 0.5925(5) 0.5328(3) 0.1068(2) 0.0255(11) Uani 1 1 d . . . . .
C2 C 0.2765(5) 0.6270(3) 0.1747(2) 0.0163(11) Uani 1 1 d . . . . .
C42 C 0.7822(5) 0.5708(3) 0.3427(2) 0.0155(11) Uani 1 1 d . . . . .
C43 C 0.7318(5) 0.6334(3) 0.3121(2) 0.0163(11) Uani 1 1 d . . . . .
C23 C 0.5472(5) 0.3350(3) 0.2850(2) 0.0179(11) Uani 1 1 d . . . . .
C24 C 0.5959(5) 0.2735(3) 0.3129(2) 0.0168(11) Uani 1 1 d . . . . .
C22 C 0.4480(5) 0.3307(3) 0.2312(2) 0.0163(11) Uani 1 1 d . . . . .
O32 O 0.8482(5) 0.3947(3) 0.1495(2) 0.0444(13) Uani 1 1 d G . . . .
H32A H 0.931334 0.398949 0.164669 0.067 Uiso 1 1 d G U . . .
H32B H 0.844539 0.361275 0.124941 0.067 Uiso 1 1 d G U . . .
N3 N 0.7192(5) 0.6235(3) 0.4793(2) 0.0255(11) Uani 1 1 d . . . . .
C41 C 0.8923(5) 0.5737(3) 0.3888(2) 0.0169(11) Uani 1 1 d . . . . .
C11 C 0.2593(5) 0.7553(3) 0.1776(2) 0.0207(11) Uani 1 1 d . . . . .
H11 H 0.202427 0.793394 0.165395 0.025 Uiso 1 1 calc R U . . .
C52 C 0.7508(5) 0.7596(3) 0.2975(2) 0.0184(11) Uani 1 1 d . . . . .
H52 H 0.810037 0.797523 0.305425 0.022 Uiso 1 1 calc R U . . .
C45 C 0.8973(5) 0.7021(3) 0.3801(2) 0.0167(11) Uani 1 1 d . . . . .
C10 C 0.1116(5) 0.6887(3) 0.1012(2) 0.0182(11) Uani 1 1 d . . . . .
C32 C 0.6828(5) 0.2749(3) 0.3678(2) 0.0217(12) Uani 1 1 d . . . . .
H32 H 0.700463 0.231582 0.386809 0.026 Uiso 1 1 calc R U . . .
C44 C 0.7884(5) 0.6977(3) 0.3296(2) 0.0171(11) Uani 1 1 d . . . . .
C21 C 0.3993(5) 0.2667(3) 0.2096(2) 0.0194(11) Uani 1 1 d . . . . .
C31 C 0.2968(5) 0.2620(3) 0.1579(2) 0.0182(11) Uani 1 1 d . . . . .
H31 H 0.282528 0.217536 0.140758 0.022 Uiso 1 1 calc R U . . .
C5 C 0.0528(5) 0.6240(3) 0.0815(2) 0.0175(11) Uani 1 1 d . . . . .
C51 C 0.9430(6) 0.5125(3) 0.4212(3) 0.0228(13) Uani 1 1 d . . . . .
H51 H 1.021738 0.518571 0.449005 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1042(5) 0.5602(3) 0.1094(2) 0.0192(11) Uani 1 1 d . . . . .
C30 C 0.4529(5) 0.2024(3) 0.2372(2) 0.0188(11) Uani 1 1 d . . . . .
C26 C 0.6121(5) 0.1440(3) 0.3109(2) 0.0210(11) Uani 1 1 d . . . . .
H26 H 0.680507 0.145769 0.344038 0.025 Uiso 1 1 calc R U . . .
C1 C 0.2204(5) 0.6898(3) 0.1511(2) 0.0170(11) Uani 1 1 d . . . . .
C28 C 0.4706(6) 0.0765(3) 0.2385(2) 0.0198(11) Uani 1 1 d . . . . .
H28 H 0.441739 0.032839 0.222233 0.024 Uiso 1 1 calc R U . . .
C6 C -0.0515(5) 0.6246(3) 0.0338(2) 0.0232(12) Uani 1 1 d . . . . .
H6 H -0.093508 0.582169 0.020760 0.028 Uiso 1 1 calc R U . . .
C50 C 0.9527(5) 0.6405(3) 0.4067(2) 0.0195(11) Uani 1 1 d . . . . .
C46 C 0.9453(5) 0.7670(3) 0.4027(2) 0.0208(11) Uani 1 1 d . . . . .
H46 H 0.905422 0.808314 0.385757 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5544(5) 0.2060(3) 0.2874(2) 0.0181(11) Uani 1 1 d . . . . .
C29 C 0.4138(5) 0.1366(3) 0.2147(2) 0.0214(11) Uani 1 1 d . . . . .
H29 H 0.345200 0.133726 0.181654 0.026 Uiso 1 1 calc R U . . .
C3 C 0.2189(5) 0.5612(3) 0.1533(2) 0.0181(11) Uani 1 1 d . . . . .
C27 C 0.5716(5) 0.0805(3) 0.2869(2) 0.0217(11) Uani 1 1 d . . . . .
H27 H 0.612625 0.039194 0.303533 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0347(6) 0.4960(3) 0.0924(3) 0.0265(14) Uani 1 1 d . . . . .
H12 H -0.050648 0.500548 0.069061 0.032 Uiso 1 1 calc R U . . .
C47 C 1.0489(5) 0.7715(3) 0.4491(2) 0.0211(11) Uani 1 1 d . . . . .
H47 H 1.078621 0.815420 0.464621 0.025 Uiso 1 1 calc R U . . .
C7 C -0.0951(5) 0.6853(3) 0.0053(2) 0.0250(13) Uani 1 1 d . . . . .
H7 H -0.166937 0.684269 -0.026519 0.030 Uiso 1 1 calc R U . . .
C49 C 1.0607(5) 0.6479(3) 0.4531(2) 0.0246(12) Uani 1 1 d . . . . .
H49 H 1.100785 0.607263 0.471398 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0686(5) 0.7493(3) 0.0703(2) 0.0205(11) Uani 1 1 d . . . . .
H9 H 0.110683 0.792116 0.082099 0.025 Uiso 1 1 calc R U . . .
C8 C -0.0337(5) 0.7479(3) 0.0231(2) 0.0223(12) Uani 1 1 d . . . . .
H8 H -0.061830 0.789409 0.002938 0.027 Uiso 1 1 calc R U . . .
C48 C 1.1095(6) 0.7107(3) 0.4727(2) 0.0249(12) Uani 1 1 d . . . . .
H48 H 1.185200 0.713184 0.502652 0.030 Uiso 1 1 calc R U . . .
C61 C 0.3116(7) 0.5959(3) 0.0117(3) 0.0353(15) Uani 1 1 d . . . . .
H61A H 0.251335 0.625571 -0.014909 0.053 Uiso 1 1 calc R U . . .
H61B H 0.400724 0.601254 0.005251 0.053 Uiso 1 1 calc R U . . .
H61C H 0.310139 0.609425 0.050892 0.053 Uiso 1 1 calc R U . . .
C60 C 0.5992(9) 0.4341(4) 0.4674(4) 0.054(2) Uani 1 1 d D . . . .
H60A H 0.505229 0.428322 0.465903 0.081 Uiso 1 1 calc R U . . .
H60B H 0.637311 0.464833 0.499047 0.081 Uiso 1 1 calc R U . . .
H60C H 0.642666 0.388789 0.472957 0.081 Uiso 1 1 calc R U . . .


_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
La1 O10 2.577(4) . ?
La1 O7 2.572(4) . ?
La1 O11 2.585(4) . ?
La1 O3 2.584(4) . ?
La1 O6 2.544(4) . ?
La1 O2 2.597(4) . ?
La1 O20 2.658(4) . ?
La1 O19 2.635(4) . ?
La1 O22 2.614(4) . ?
La1 O25 2.515(4) . ?
Ni2 O11 2.003(4) . ?
Ni2 O2 1.997(4) . ?
Ni2 O12 2.005(4) . ?
Ni2 O1 2.016(4) . ?
Ni2 O14 2.089(4) . ?
Ni2 O13 2.094(4) . ?
Ni3 O3 1.978(4) . ?
Ni3 O6 1.984(4) . ?
Ni3 O5 1.992(4) . ?
Ni3 O16 2.073(4) . ?
Ni3 O15 2.155(4) . ?
Ni3 O4 1.983(4) . ?
Ni4 O10 1.982(4) . ?
Ni4 O7 1.987(4) . ?
Ni4 O9 1.988(4) . ?
Ni4 O8 1.991(4) . ?
Ni4 O17 2.098(4) . ?
Ni4 O18 2.169(4) . ?
O10 C42 1.311(7) . ?
O7 C23 1.296(7) . ?
O11 C43 1.301(6) . ?
O3 C3 1.300(7) . ?
O6 C22 1.318(6) . ?
O2 C2 1.293(6) . ?
O20 N1 1.269(6) . ?
O19 N1 1.256(6) . ?
O5 C31 1.232(7) . ?
O16 H16A 0.8760 . ?
O16 H16B 0.8768 . ?
O12 C52 1.248(6) . ?
O9 C51 1.244(7) . ?
O8 C32 1.256(7) . ?
O1 C11 1.251(6) . ?
O14 H14A 0.8759 . ?
O14 H14B 0.8757 . ?
O17 H17 0.878(10) . ?
O17 C60 1.429(9) . ?
O22 N2 1.285(6) . ?
O15 H15A 0.8714 . ?
O15 H15B 0.8725 . ?
O18 H18A 0.8774 . ?
O18 H18B 0.8778 . ?
O13 H13A 0.8713 . ?
O13 H13B 0.8704 . ?
O4 C12 1.246(7) . ?
O23 N2 1.248(7) . ?
O31 H31A 0.8400 . ?
O31 C61 1.456(8) . ?
O25 H25A 0.8696 . ?
O25 H25B 0.8704 . ?
O33 H33A 0.8699 . ?
O33 H33B 0.8716 . ?
O21 N1 1.244(7) . ?
O29 H29A 0.8699 . ?
O29 H29B 0.8699 . ?
O26 N3 1.252(6) . ?
O28 N3 1.281(6) . ?
O27 N3 1.235(7) . ?
O30 H30A 0.8700 . ?
O30 H30B 0.8695 . ?
O24 N2 1.232(7) . ?
C2 C1 1.410(8) . ?
C2 C3 1.451(8) . ?
C42 C43 1.453(7) . ?
C42 C41 1.417(7) . ?
C43 C44 1.399(8) . ?
C23 C24 1.402(8) . ?
C23 C22 1.477(7) . ?
C24 C32 1.434(7) . ?
C24 C25 1.465(8) . ?
C22 C21 1.391(8) . ?
O32 H32A 0.8701 . ?
O32 H32B 0.8701 . ?
C41 C51 1.450(8) . ?
C41 C50 1.458(8) . ?
C11 H11 0.9500 . ?
C11 C1 1.436(8) . ?
C52 H52 0.9500 . ?
C52 C44 1.430(7) . ?
C45 C44 1.477(7) . ?
C45 C50 1.414(7) . ?
C45 C46 1.413(8) . ?
C10 C5 1.425(8) . ?
C10 C1 1.466(7) . ?
C10 C9 1.406(8) . ?
C32 H32 0.9500 . ?
C21 C31 1.459(7) . ?
C21 C30 1.460(8) . ?
C31 H31 0.9500 . ?
C5 C4 1.448(8) . ?
C5 C6 1.402(7) . ?
C51 H51 0.9500 . ?
C4 C3 1.418(7) . ?
C4 C12 1.448(8) . ?
C30 C25 1.428(7) . ?
C30 C29 1.405(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.401(8) . ?
C26 C27 1.382(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(8) . ?
C28 C27 1.396(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(8) . ?
C50 C49 1.415(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(7) . ?
C29 H29 0.9500 . ?
C27 H27 0.9500 . ?
C12 H12 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.395(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.358(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(7) . ?
C8 H8 0.9500 . ?
C48 H48 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

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
O10 La1 O11 58.86(12) . . ?
O10 La1 O3 169.27(13) . . ?
O10 La1 O2 117.94(12) . . ?
O10 La1 O20 102.37(12) . . ?
O10 La1 O19 72.39(12) . . ?
O10 La1 O22 115.96(13) . . ?
O7 La1 O10 62.28(12) . . ?
O7 La1 O11 121.04(11) . . ?
O7 La1 O3 116.24(12) . . ?
O7 La1 O2 156.12(12) . . ?
O7 La1 O20 69.97(12) . . ?
O7 La1 O19 88.06(12) . . ?
O7 La1 O22 135.41(12) . . ?
O11 La1 O2 63.16(12) . . ?
O11 La1 O20 119.46(12) . . ?
O11 La1 O19 71.89(12) . . ?
O11 La1 O22 76.89(12) . . ?
O3 La1 O11 120.82(11) . . ?
O3 La1 O2 58.56(11) . . ?
O3 La1 O20 68.01(13) . . ?
O3 La1 O19 97.12(13) . . ?
O3 La1 O22 73.01(13) . . ?
O6 La1 O10 120.23(12) . . ?
O6 La1 O7 59.89(13) . . ?
O6 La1 O11 169.48(12) . . ?
O6 La1 O3 62.29(12) . . ?
O6 La1 O2 120.84(12) . . ?
O6 La1 O20 71.02(12) . . ?
O6 La1 O19 118.39(12) . . ?
O6 La1 O22 95.40(13) . . ?
O2 La1 O20 87.44(12) . . ?
O2 La1 O19 70.54(12) . . ?
O2 La1 O22 67.72(12) . . ?
O19 La1 O20 48.05(12) . . ?
O22 La1 O20 140.70(11) . . ?
O22 La1 O19 135.80(13) . . ?
O25 La1 O10 68.64(13) . . ?
O25 La1 O7 69.53(13) . . ?
O25 La1 O11 92.00(12) . . ?
O25 La1 O3 121.53(13) . . ?
O25 La1 O6 78.46(13) . . ?
O25 La1 O2 134.12(13) . . ?
O25 La1 O20 137.65(13) . . ?
O25 La1 O19 140.68(12) . . ?
O25 La1 O22 69.39(12) . . ?
O11 Ni2 O12 89.76(15) . . ?
O11 Ni2 O1 173.29(16) . . ?
O11 Ni2 O14 92.68(15) . . ?
O11 Ni2 O13 88.81(15) . . ?
O2 Ni2 O11 85.45(17) . . ?
O2 Ni2 O12 173.30(17) . . ?
O2 Ni2 O1 89.34(15) . . ?
O2 Ni2 O14 90.41(16) . . ?
O2 Ni2 O13 91.70(15) . . ?
O12 Ni2 O1 95.76(17) . . ?
O12 Ni2 O14 85.12(15) . . ?
O12 Ni2 O13 92.89(15) . . ?
O1 Ni2 O14 91.60(16) . . ?
O1 Ni2 O13 87.11(16) . . ?
O14 Ni2 O13 177.51(18) . . ?
O3 Ni3 O6 84.06(17) . . ?
O3 Ni3 O5 174.25(17) . . ?
O3 Ni3 O16 90.93(17) . . ?
O3 Ni3 O15 90.09(17) . . ?
O3 Ni3 O4 91.26(17) . . ?
O6 Ni3 O5 90.24(15) . . ?
O6 Ni3 O16 93.01(16) . . ?
O6 Ni3 O15 91.31(15) . . ?
O5 Ni3 O16 88.66(16) . . ?
O5 Ni3 O15 90.75(16) . . ?
O16 Ni3 O15 175.64(15) . . ?
O4 Ni3 O6 175.21(17) . . ?
O4 Ni3 O5 94.46(16) . . ?
O4 Ni3 O16 88.02(17) . . ?
O4 Ni3 O15 87.72(17) . . ?
O10 Ni4 O7 84.29(16) . . ?
O10 Ni4 O9 91.71(17) . . ?
O10 Ni4 O8 173.76(16) . . ?
O10 Ni4 O17 86.57(17) . . ?
O10 Ni4 O18 88.70(16) . . ?
O7 Ni4 O9 174.98(17) . . ?
O7 Ni4 O8 89.58(15) . . ?
O7 Ni4 O17 92.33(16) . . ?
O7 Ni4 O18 89.97(15) . . ?
O9 Ni4 O8 94.35(15) . . ?
O9 Ni4 O17 90.46(16) . . ?
O9 Ni4 O18 86.89(16) . . ?
O8 Ni4 O17 94.84(17) . . ?
O8 Ni4 O18 90.16(16) . . ?
O17 Ni4 O18 174.52(16) . . ?
Ni4 O10 La1 106.60(17) . . ?
C42 O10 La1 125.9(3) . . ?
C42 O10 Ni4 126.0(3) . . ?
Ni4 O7 La1 106.58(15) . . ?
C23 O7 La1 125.0(3) . . ?
C23 O7 Ni4 125.2(3) . . ?
Ni2 O11 La1 105.79(13) . . ?
C43 O11 La1 125.5(3) . . ?
C43 O11 Ni2 121.2(3) . . ?
Ni3 O3 La1 105.99(17) . . ?
C3 O3 La1 124.1(3) . . ?
C3 O3 Ni3 125.8(4) . . ?
Ni3 O6 La1 107.26(16) . . ?
C22 O6 La1 125.9(3) . . ?
C22 O6 Ni3 124.0(3) . . ?
Ni2 O2 La1 105.57(14) . . ?
C2 O2 La1 124.1(3) . . ?
C2 O2 Ni2 123.4(4) . . ?
N1 O20 La1 96.6(3) . . ?
N1 O19 La1 98.1(3) . . ?
C31 O5 Ni3 126.4(3) . . ?
Ni3 O16 H16A 123.1 . . ?
Ni3 O16 H16B 113.3 . . ?
H16A O16 H16B 104.4 . . ?
C52 O12 Ni2 123.2(3) . . ?
C51 O9 Ni4 125.9(4) . . ?
C32 O8 Ni4 126.0(3) . . ?
C11 O1 Ni2 123.3(4) . . ?
Ni2 O14 H14A 109.6 . . ?
Ni2 O14 H14B 109.7 . . ?
H14A O14 H14B 104.2 . . ?
Ni4 O17 H17 121.0(17) . . ?
C60 O17 Ni4 125.9(4) . . ?
C60 O17 H17 106.1(17) . . ?
N2 O22 La1 133.2(3) . . ?
Ni3 O15 H15A 109.3 . . ?
Ni3 O15 H15B 109.5 . . ?
H15A O15 H15B 104.4 . . ?
Ni4 O18 H18A 115.0 . . ?
Ni4 O18 H18B 110.6 . . ?
H18A O18 H18B 104.3 . . ?
Ni2 O13 H13A 109.5 . . ?
Ni2 O13 H13B 109.3 . . ?
H13A O13 H13B 104.4 . . ?
C12 O4 Ni3 125.4(4) . . ?
C61 O31 H31A 109.5 . . ?
La1 O25 H25A 126.7 . . ?
La1 O25 H25B 128.6 . . ?
H25A O25 H25B 104.5 . . ?
H33A O33 H33B 104.4 . . ?
H29A O29 H29B 109.5 . . ?
O19 N1 O20 117.2(5) . . ?
O21 N1 O20 121.2(5) . . ?
O21 N1 O19 121.6(5) . . ?
H30A O30 H30B 104.5 . . ?
O23 N2 O22 119.9(5) . . ?
O24 N2 O22 119.1(5) . . ?
O24 N2 O23 121.0(5) . . ?
O2 C2 C1 125.2(5) . . ?
O2 C2 C3 114.6(5) . . ?
C1 C2 C3 120.2(4) . . ?
O10 C42 C43 114.2(4) . . ?
O10 C42 C41 125.2(5) . . ?
C41 C42 C43 120.6(5) . . ?
O11 C43 C42 114.8(5) . . ?
O11 C43 C44 125.2(5) . . ?
C44 C43 C42 120.0(4) . . ?
O7 C23 C24 126.2(5) . . ?
O7 C23 C22 114.7(4) . . ?
C24 C23 C22 119.1(4) . . ?
C23 C24 C32 121.2(5) . . ?
C23 C24 C25 120.4(5) . . ?
C32 C24 C25 118.3(5) . . ?
O6 C22 C23 113.9(4) . . ?
O6 C22 C21 125.6(5) . . ?
C21 C22 C23 120.5(4) . . ?
H32A O32 H32B 104.4 . . ?
O26 N3 O28 118.5(5) . . ?
O27 N3 O26 121.8(5) . . ?
O27 N3 O28 119.7(5) . . ?
C42 C41 C51 122.0(5) . . ?
C42 C41 C50 119.5(5) . . ?
C51 C41 C50 118.4(5) . . ?
O1 C11 H11 116.4 . . ?
O1 C11 C1 127.3(5) . . ?
C1 C11 H11 116.4 . . ?
O12 C52 H52 116.3 . . ?
O12 C52 C44 127.4(5) . . ?
C44 C52 H52 116.3 . . ?
C50 C45 C44 119.4(5) . . ?
C46 C45 C44 121.0(5) . . ?
C46 C45 C50 119.5(5) . . ?
C5 C10 C1 119.2(5) . . ?
C9 C10 C5 119.1(5) . . ?
C9 C10 C1 121.6(5) . . ?
O8 C32 C24 127.0(5) . . ?
O8 C32 H32 116.5 . . ?
C24 C32 H32 116.5 . . ?
C43 C44 C52 121.9(5) . . ?
C43 C44 C45 120.0(5) . . ?
C52 C44 C45 118.0(5) . . ?
C22 C21 C31 121.0(5) . . ?
C22 C21 C30 120.6(5) . . ?
C31 C21 C30 118.3(5) . . ?
O5 C31 C21 127.2(5) . . ?
O5 C31 H31 116.4 . . ?
C21 C31 H31 116.4 . . ?
C10 C5 C4 120.0(5) . . ?
C6 C5 C10 117.9(5) . . ?
C6 C5 C4 122.1(5) . . ?
O9 C51 C41 128.0(5) . . ?
O9 C51 H51 116.0 . . ?
C41 C51 H51 116.0 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 C12 121.0(5) . . ?
C12 C4 C5 118.8(5) . . ?
C25 C30 C21 119.1(5) . . ?
C29 C30 C21 122.7(5) . . ?
C29 C30 C25 118.1(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C27 C26 C25 121.4(5) . . ?
C2 C1 C11 121.5(5) . . ?
C2 C1 C10 120.0(5) . . ?
C11 C1 C10 118.2(5) . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 119.0(5) . . ?
C27 C28 H28 120.5 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6 119.0 . . ?
C45 C50 C41 120.0(4) . . ?
C45 C50 C49 116.9(5) . . ?
C49 C50 C41 122.9(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.3(5) . . ?
C47 C46 H46 119.3 . . ?
C30 C25 C24 119.7(4) . . ?
C26 C25 C24 121.7(5) . . ?
C26 C25 C30 118.5(5) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 C30 122.6(5) . . ?
C28 C29 H29 118.7 . . ?
O3 C3 C2 114.8(4) . . ?
O3 C3 C4 125.4(5) . . ?
C4 C3 C2 119.8(5) . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
O4 C12 C4 128.1(5) . . ?
O4 C12 H12 115.9 . . ?
C4 C12 H12 115.9 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(5) . . ?
C48 C47 H47 120.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C50 C49 H49 118.7 . . ?
C48 C49 C50 122.7(5) . . ?
C48 C49 H49 118.7 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.4(5) . . ?
C8 C9 H9 119.3 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.2 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(5) . . ?
C49 C48 H48 119.8 . . ?
O31 C61 H61A 109.5 . . ?
O31 C61 H61B 109.5 . . ?
O31 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O17 C60 H60A 109.5 . . ?
O17 C60 H60B 109.5 . . ?
O17 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
La1 O10 C42 C43 -4.0(6) . . . . ?
La1 O10 C42 C41 176.1(4) . . . . ?
La1 O7 C23 C24 172.3(4) . . . . ?
La1 O7 C23 C22 -8.6(7) . . . . ?
La1 O11 C43 C42 9.7(6) . . . . ?
La1 O11 C43 C44 -171.1(4) . . . . ?
La1 O3 C3 C2 -16.2(7) . . . . ?
La1 O3 C3 C4 167.1(4) . . . . ?
La1 O6 C22 C23 2.9(7) . . . . ?
La1 O6 C22 C21 -177.1(4) . . . . ?
La1 O2 C2 C1 -165.8(4) . . . . ?
La1 O2 C2 C3 15.8(6) . . . . ?
La1 O20 N1 O19 -1.7(4) . . . . ?
La1 O20 N1 O21 177.9(4) . . . . ?
La1 O19 N1 O20 1.7(4) . . . . ?
La1 O19 N1 O21 -177.9(4) . . . . ?
La1 O22 N2 O23 44.3(6) . . . . ?
La1 O22 N2 O24 -137.1(4) . . . . ?
Ni2 O11 C43 C42 155.1(4) . . . . ?
Ni2 O11 C43 C44 -25.8(7) . . . . ?
Ni2 O2 C2 C1 -19.2(7) . . . . ?
Ni2 O2 C2 C3 162.4(4) . . . . ?
Ni2 O12 C52 C44 3.9(8) . . . . ?
Ni2 O1 C11 C1 8.1(8) . . . . ?
Ni3 O3 C3 C2 -170.2(4) . . . . ?
Ni3 O3 C3 C4 13.1(8) . . . . ?
Ni3 O6 C22 C23 -155.5(4) . . . . ?
Ni3 O6 C22 C21 24.5(8) . . . . ?
Ni3 O5 C31 C21 6.2(8) . . . . ?
Ni3 O4 C12 C4 2.5(11) . . . . ?
Ni4 O10 C42 C43 -168.2(4) . . . . ?
Ni4 O10 C42 C41 11.9(8) . . . . ?
Ni4 O7 C23 C24 15.2(8) . . . . ?
Ni4 O7 C23 C22 -165.7(4) . . . . ?
Ni4 O9 C51 C41 1.3(10) . . . . ?
Ni4 O8 C32 C24 -6.3(8) . . . . ?
O10 C42 C43 O11 -3.5(7) . . . . ?
O10 C42 C43 C44 177.3(5) . . . . ?
O10 C42 C41 C51 -1.7(9) . . . . ?
O10 C42 C41 C50 -178.1(5) . . . . ?
O7 C23 C24 C32 5.0(9) . . . . ?
O7 C23 C24 C25 -177.6(5) . . . . ?
O7 C23 C22 O6 3.6(7) . . . . ?
O7 C23 C22 C21 -176.5(5) . . . . ?
O11 C43 C44 C52 -5.4(9) . . . . ?
O11 C43 C44 C45 179.4(5) . . . . ?
O6 C22 C21 C31 -3.0(9) . . . . ?
O6 C22 C21 C30 174.9(5) . . . . ?
O2 C2 C1 C11 -9.8(9) . . . . ?
O2 C2 C1 C10 175.8(5) . . . . ?
O2 C2 C3 O3 0.2(7) . . . . ?
O2 C2 C3 C4 177.0(5) . . . . ?
O12 C52 C44 C43 18.2(9) . . . . ?
O12 C52 C44 C45 -166.5(5) . . . . ?
O1 C11 C1 C2 16.1(9) . . . . ?
O1 C11 C1 C10 -169.4(5) . . . . ?
C42 C43 C44 C52 173.7(5) . . . . ?
C42 C43 C44 C45 -1.5(8) . . . . ?
C42 C41 C51 O9 -5.6(10) . . . . ?
C42 C41 C50 C45 3.3(8) . . . . ?
C42 C41 C50 C49 178.4(5) . . . . ?
C43 C42 C41 C51 178.4(5) . . . . ?
C43 C42 C41 C50 1.9(8) . . . . ?
C23 C24 C32 O8 -9.9(9) . . . . ?
C23 C24 C25 C30 -7.1(8) . . . . ?
C23 C24 C25 C26 172.8(5) . . . . ?
C23 C22 C21 C31 177.0(5) . . . . ?
C23 C22 C21 C30 -5.0(8) . . . . ?
C24 C23 C22 O6 -177.3(5) . . . . ?
C24 C23 C22 C21 2.7(8) . . . . ?
C22 C23 C24 C32 -174.1(5) . . . . ?
C22 C23 C24 C25 3.4(8) . . . . ?
C22 C21 C31 O5 -14.1(9) . . . . ?
C22 C21 C30 C25 1.2(8) . . . . ?
C22 C21 C30 C29 -175.2(5) . . . . ?
C41 C42 C43 O11 176.4(5) . . . . ?
C41 C42 C43 C44 -2.7(8) . . . . ?
C41 C50 C49 C48 -174.2(6) . . . . ?
C45 C50 C49 C48 1.1(9) . . . . ?
C45 C46 C47 C48 1.9(9) . . . . ?
C10 C5 C4 C3 -4.8(8) . . . . ?
C10 C5 C4 C12 173.8(6) . . . . ?
C10 C5 C6 C7 1.7(9) . . . . ?
C10 C9 C8 C7 -0.5(9) . . . . ?
C32 C24 C25 C30 170.4(5) . . . . ?
C32 C24 C25 C26 -9.7(8) . . . . ?
C44 C45 C50 C41 -7.6(8) . . . . ?
C44 C45 C50 C49 177.1(5) . . . . ?
C44 C45 C46 C47 -178.5(5) . . . . ?
C21 C30 C25 C24 4.8(8) . . . . ?
C21 C30 C25 C26 -175.1(5) . . . . ?
C21 C30 C29 C28 175.4(5) . . . . ?
C31 C21 C30 C25 179.2(5) . . . . ?
C31 C21 C30 C29 2.8(8) . . . . ?
C5 C10 C1 C2 7.9(8) . . . . ?
C5 C10 C1 C11 -166.7(5) . . . . ?
C5 C10 C9 C8 3.3(9) . . . . ?
C5 C4 C3 O3 -176.6(5) . . . . ?
C5 C4 C3 C2 6.8(8) . . . . ?
C5 C4 C12 O4 167.9(7) . . . . ?
C5 C6 C7 C8 1.1(9) . . . . ?
C51 C41 C50 C45 -173.2(5) . . . . ?
C51 C41 C50 C49 1.8(9) . . . . ?
C4 C5 C6 C7 -176.0(6) . . . . ?
C30 C21 C31 O5 168.0(5) . . . . ?
C1 C2 C3 O3 -178.3(5) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C1 C10 C5 C4 -2.5(8) . . . . ?
C1 C10 C5 C6 179.7(5) . . . . ?
C1 C10 C9 C8 179.7(5) . . . . ?
C6 C5 C4 C3 172.9(5) . . . . ?
C6 C5 C4 C12 -8.5(9) . . . . ?
C6 C7 C8 C9 -1.7(9) . . . . ?
C50 C41 C51 O9 170.9(6) . . . . ?
C50 C45 C44 C43 6.7(8) . . . . ?
C50 C45 C44 C52 -168.7(5) . . . . ?
C50 C45 C46 C47 2.7(9) . . . . ?
C50 C49 C48 C47 3.5(10) . . . . ?
C46 C45 C44 C43 -172.1(5) . . . . ?
C46 C45 C44 C52 12.5(8) . . . . ?
C46 C45 C50 C41 171.3(5) . . . . ?
C46 C45 C50 C49 -4.1(8) . . . . ?
C46 C47 C48 C49 -5.0(9) . . . . ?
C25 C24 C32 O8 172.6(5) . . . . ?
C25 C30 C29 C28 -1.1(9) . . . . ?
C25 C26 C27 C28 -0.4(9) . . . . ?
C29 C30 C25 C24 -178.6(5) . . . . ?
C29 C30 C25 C26 1.5(8) . . . . ?
C29 C28 C27 C26 0.9(9) . . . . ?
C3 C2 C1 C11 168.4(5) . . . . ?
C3 C2 C1 C10 -6.0(8) . . . . ?
C3 C4 C12 O4 -13.5(11) . . . . ?
C27 C26 C25 C24 179.3(5) . . . . ?
C27 C26 C25 C30 -0.8(8) . . . . ?
C27 C28 C29 C30 -0.1(9) . . . . ?
C12 C4 C3 O3 4.8(9) . . . . ?
C12 C4 C3 C2 -171.7(6) . . . . ?
C9 C10 C5 C4 173.9(5) . . . . ?
C9 C10 C5 C6 -3.9(8) . . . . ?
C9 C10 C1 C2 -168.4(5) . . . . ?
C9 C10 C1 C11 17.0(8) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_tnd525h1
_database_code_depnum_ccdc_archive 'CCDC 2116397'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38.5 H37.5 Ba N2 Ni3 O25, C H4 O, 2[CH4O]'
_chemical_formula_sum            'C41.50 H49.50 Ba N2 Ni3 O28'
_chemical_formula_weight         1337.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0862(6)
_cell_length_b                   15.5290(9)
_cell_length_c                   16.8872(9)
_cell_angle_alpha                115.311(4)
_cell_angle_beta                 101.491(4)
_cell_angle_gamma                97.235(4)
_cell_volume                     2501.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.91
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.356
_shelx_estimated_absorpt_T_min   0.279
_exptl_absorpt_coefficient_mu    8.148
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.5561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1519 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.7376.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1353
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68110
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        65.082
_diffrn_reflns_theta_max         65.082
_diffrn_reflns_theta_min         3.017
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Venture
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6808
_reflns_number_total             8413
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.052
_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)+(0.0326P)²+37.2835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1625
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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
 O16-H16
 0.87 with sigma of 0.01
 O1A-H1AA = O1A-H1AB
 0.84 with sigma of 0.01
 O1B-H1BA = O1B-H1BB
 0.84 with sigma of 0.01
 C62-H16
 1.878469 with sigma of 0.02
 Ni3-H16
 2.612313 with sigma of 0.02
 H1BA-H1BB
 1.33 with sigma of 0.02
 H1AA-H1AB
 1.33 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C62) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H15A(0.5) H15B(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5)
 C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
5.a Free rotating group:
 O1A(H1AA,H1AB), O1B(H1BA,H1BB)
5.b Rotating group:
 O14(H14A,H14B), O17(H17A,H17B), O18(H18A,H18B), O15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C26(H26), C27(H27), C29(H29), C12(H12), C9(H9), C52(H52), C32(H32),
 C7(H7), C8(H8), C46(H46), C28(H28), C6(H6), C51(H51), C31(H31), C47(H47),
 C48(H48), C49(H49)
5.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C)
5.e Idealised tetrahedral OH refined as rotating group:
 O26(H26A)
;
_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
Ba1 Ba 0.72836(5) 0.75918(4) 0.77541(4) 0.02873(17) Uani 1 1 d . . . . .
Ni4 Ni 0.90592(13) 0.69792(10) 0.60168(9) 0.0264(3) Uani 1 1 d . . . . .
Ni3 Ni 0.74084(13) 0.61253(11) 0.90695(9) 0.0278(3) Uani 1 1 d D . . . .
Ni2 Ni 0.42294(13) 0.83227(10) 0.71991(10) 0.0280(3) Uani 1 1 d . . . . .
O6 O 0.8539(5) 0.6518(4) 0.8425(4) 0.0256(13) Uani 1 1 d . . . . .
O11 O 0.5776(5) 0.8271(4) 0.6763(4) 0.0286(13) Uani 1 1 d . . . . .
O1 O 0.2670(5) 0.8315(4) 0.7638(4) 0.0300(14) Uani 1 1 d . . . . .
O5 O 0.8724(5) 0.5501(4) 0.9452(4) 0.0301(14) Uani 1 1 d . . . . .
O10 O 0.7658(5) 0.7656(4) 0.6231(4) 0.0276(13) Uani 1 1 d . . . . .
O8 O 1.0394(5) 0.6234(4) 0.5774(4) 0.0284(13) Uani 1 1 d . . . . .
O7 O 0.9148(5) 0.6811(4) 0.7145(4) 0.0275(13) Uani 1 1 d . . . . .
O9 O 0.8965(6) 0.7161(5) 0.4904(4) 0.0324(14) Uani 1 1 d . . . . .
O4 O 0.6186(6) 0.5709(5) 0.9644(4) 0.0341(15) Uani 1 1 d . . . . .
O2 O 0.4871(5) 0.7640(4) 0.7901(4) 0.0303(14) Uani 1 1 d . . . . .
O14 O 0.3259(6) 0.6988(5) 0.6092(4) 0.0385(15) Uani 1 1 d . . . . .
H14A H 0.293642 0.707582 0.562007 0.058 Uiso 1 1 d R U . . .
H14B H 0.379249 0.662236 0.591302 0.058 Uiso 1 1 d R U . . .
O17 O 1.0344(5) 0.8342(4) 0.6759(4) 0.0336(14) Uani 1 1 d . . . . .
H17A H 1.107283 0.826764 0.699455 0.050 Uiso 1 1 d R U . . .
H17B H 1.010355 0.870407 0.722910 0.050 Uiso 1 1 d R U . . .
O18 O 0.7703(6) 0.5624(4) 0.5281(4) 0.0309(14) Uani 1 1 d . . . . .
H18A H 0.709747 0.566499 0.489250 0.046 Uiso 1 1 d R U . . .
H18B H 0.733296 0.551644 0.565055 0.046 Uiso 1 1 d R U . . .
O3 O 0.6154(6) 0.6774(5) 0.8653(4) 0.0334(15) Uani 1 1 d . . . . .
O25 O 0.4535(6) 0.4520(5) 0.5960(4) 0.0377(15) Uani 1 1 d . . . . .
O16 O 0.6591(7) 0.4851(5) 0.7857(4) 0.0446(17) Uani 1 1 d D . . . .
H16 H 0.650(10) 0.4886(18) 0.7346(10) 0.067 Uiso 1 1 d D U . . .
O12 O 0.3684(6) 0.9036(5) 0.6492(4) 0.0356(15) Uani 1 1 d . . . . .
O23 O 0.5070(6) 0.5896(5) 0.5918(5) 0.0442(17) Uani 1 1 d . . . . .
O24 O 0.6483(6) 0.5376(5) 0.6539(4) 0.0457(18) Uani 1 1 d . . . . .
N2 N 0.5330(7) 0.5257(6) 0.6138(5) 0.0334(18) Uani 1 1 d . . . . .
C22 C 0.9387(8) 0.6090(6) 0.8117(5) 0.0236(18) Uani 1 1 d . . . . .
C11 C 0.2483(8) 0.8038(6) 0.8216(6) 0.0274(19) Uani 1 1 d . . . . .
H11 H 0.168084 0.806052 0.833245 0.033 Uiso 1 1 calc R U . . .
O20 O 0.8892(8) 0.8872(6) 0.9743(6) 0.065(2) Uani 1 1 d . . . . .
C3 C 0.5143(8) 0.6954(6) 0.8910(6) 0.029(2) Uani 1 1 d . . . . .
C43 C 0.5865(8) 0.8258(6) 0.6000(6) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.4425(8) 0.7471(6) 0.8479(6) 0.0279(19) Uani 1 1 d . . . . .
C1 C 0.3310(8) 0.7698(6) 0.8717(6) 0.0265(19) Uani 1 1 d . . . . .
C26 C 1.2428(7) 0.4978(6) 0.7134(5) 0.0235(18) Uani 1 1 d . . . . .
H26 H 1.270227 0.513870 0.670470 0.028 Uiso 1 1 calc R U . . .
C27 C 1.3085(8) 0.4463(7) 0.7475(6) 0.033(2) Uani 1 1 d . . . . .
H27 H 1.379221 0.426049 0.727740 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6942(8) 0.7899(6) 0.5698(6) 0.028(2) Uani 1 1 d . . . . .
C23 C 0.9756(8) 0.6262(6) 0.7394(5) 0.0272(19) Uani 1 1 d . . . . .
C10 C 0.2910(8) 0.7495(6) 0.9404(5) 0.0264(19) Uani 1 1 d . . . . .
C4 C 0.4666(8) 0.6653(6) 0.9483(6) 0.0272(19) Uani 1 1 d . . . . .
O21 O 0.8420(9) 1.0168(7) 1.0672(6) 0.080(3) Uani 1 1 d . . . . .
C21 C 0.9958(8) 0.5476(6) 0.8414(5) 0.0253(19) Uani 1 1 d . . . . .
C30 C 1.1006(8) 0.5094(6) 0.8081(5) 0.0257(19) Uani 1 1 d . . . . .
C45 C 0.5211(8) 0.8497(6) 0.4633(6) 0.030(2) Uani 1 1 d . . . . .
C44 C 0.5027(8) 0.8561(6) 0.5485(6) 0.0265(19) Uani 1 1 d . . . . .
C29 C 1.1683(8) 0.4554(6) 0.8419(6) 0.030(2) Uani 1 1 d . . . . .
H29 H 1.143674 0.440271 0.886160 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5185(8) 0.5978(7) 0.9744(6) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.471067 0.570362 1.002651 0.037 Uiso 1 1 calc R U . . .
C24 C 1.0661(7) 0.5813(6) 0.7008(5) 0.0240(18) Uani 1 1 d . . . . .
C5 C 0.3547(8) 0.6960(6) 0.9765(6) 0.0270(19) Uani 1 1 d . . . . .
C9 C 0.1894(8) 0.7840(7) 0.9738(6) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.147908 0.823124 0.952405 0.041 Uiso 1 1 calc R U . . .
C52 C 0.4057(9) 0.9010(6) 0.5844(7) 0.034(2) Uani 1 1 d . . . . .
H52 H 0.365133 0.932957 0.553657 0.041 Uiso 1 1 calc R U . . .
C32 C 1.0864(8) 0.5816(6) 0.6194(6) 0.0266(19) Uani 1 1 d . . . . .
H32 H 1.143814 0.544719 0.594493 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7135(9) 0.7866(6) 0.4883(6) 0.030(2) Uani 1 1 d . . . . .
C25 C 1.1367(8) 0.5276(6) 0.7395(5) 0.0240(18) Uani 1 1 d . . . . .
C50 C 0.6261(8) 0.8183(7) 0.4342(6) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.2137(9) 0.7074(8) 1.0697(6) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.187409 0.692503 1.113591 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1504(9) 0.7621(7) 1.0361(6) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.080714 0.783970 1.056431 0.048 Uiso 1 1 calc R U . . .
C46 C 0.4329(10) 0.8733(7) 0.4056(6) 0.039(2) Uani 1 1 d . . . . .
H46 H 0.361545 0.894238 0.423778 0.047 Uiso 1 1 calc R U . . .
C28 C 1.2698(8) 0.4240(7) 0.8122(6) 0.034(2) Uani 1 1 d . . . . .
H28 H 1.313522 0.387221 0.835502 0.040 Uiso 1 1 calc R U . . .
O19 O 0.7163(8) 0.9247(8) 0.9309(6) 0.090(3) Uani 1 1 d . . . . .
N1 N 0.8126(10) 0.9425(8) 0.9897(7) 0.064(3) Uani 1 1 d . . . . .
C6 C 0.3127(9) 0.6753(7) 1.0402(6) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.354345 0.637781 1.063666 0.045 Uiso 1 1 calc R U . . .
O26 O 0.8387(9) 0.2806(8) 0.5234(6) 0.082(3) Uani 1 1 d . . . . .
H26A H 0.914566 0.286463 0.522036 0.123 Uiso 1 1 calc R U . . .
C51 C 0.8182(9) 0.7513(7) 0.4572(6) 0.038(2) Uani 1 1 d . . . . .
H51 H 0.828832 0.755309 0.404365 0.045 Uiso 1 1 calc R U . . .
C31 C 0.9613(8) 0.5282(7) 0.9093(6) 0.032(2) Uani 1 1 d . . . . .
H31 H 1.012121 0.493754 0.931178 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4489(10) 0.8666(7) 0.3253(7) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.388540 0.882532 0.288420 0.051 Uiso 1 1 calc R U . . .
C48 C 0.5526(10) 0.8367(8) 0.2969(7) 0.045(3) Uani 1 1 d . . . . .
H48 H 0.563773 0.832193 0.241029 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6389(10) 0.8138(7) 0.3512(6) 0.040(2) Uani 1 1 d . . . . .
H49 H 0.710141 0.794168 0.331826 0.048 Uiso 1 1 calc R U . . .
C62 C 0.6323(12) 0.3871(7) 0.7661(8) 0.057(3) Uani 1 1 d D U . . .
H62A H 0.594444 0.345931 0.700266 0.085 Uiso 1 1 calc R U . . .
H62B H 0.572734 0.376652 0.798742 0.085 Uiso 1 1 calc R U . . .
H62C H 0.710807 0.369671 0.785574 0.085 Uiso 1 1 calc R U . . .
C64 C 0.8338(15) 0.3415(12) 0.6082(10) 0.093(5) Uani 1 1 d . U . . .
H64A H 0.745460 0.333982 0.610083 0.140 Uiso 1 1 calc R U . . .
H64B H 0.869427 0.409496 0.623337 0.140 Uiso 1 1 calc R U . . .
H64C H 0.882960 0.325075 0.652651 0.140 Uiso 1 1 calc R U . . .
O15 O 0.8286(7) 0.7445(5) 1.0267(4) 0.0425(16) Uani 1 1 d . . . . .
H15A H 0.853979 0.791749 1.014569 0.064 Uiso 0.5 1 d R U P A 2
H15B H 0.898261 0.735694 1.053116 0.064 Uiso 0.5 1 d R U P A 2
C60 C 0.4547(18) 1.0459(13) 0.8757(13) 0.035(4) Uani 0.5 1 d . U P B 1
H60A H 0.374138 1.036090 0.832746 0.052 Uiso 0.5 1 calc R U P B 1
H60B H 0.510762 1.108412 0.891672 0.052 Uiso 0.5 1 calc R U P B 1
H60C H 0.438830 1.046731 0.931098 0.052 Uiso 0.5 1 calc R U P B 1
C61 C 0.7916(19) 0.7861(14) 1.1065(13) 0.043(5) Uani 0.5 1 d . U P C 1
H61A H 0.700266 0.781888 1.090790 0.064 Uiso 0.5 1 calc R U P C 1
H61B H 0.837615 0.855115 1.143126 0.064 Uiso 0.5 1 calc R U P C 1
H61C H 0.810794 0.750676 1.141678 0.064 Uiso 0.5 1 calc R U P C 1
C63 C 0.8679(19) 1.0048(15) 0.7978(14) 0.044(5) Uani 0.5 1 d . U P D 1
H63A H 0.842956 0.983833 0.732041 0.066 Uiso 0.5 1 calc R U P D 1
H63B H 0.933037 1.066614 0.829163 0.066 Uiso 0.5 1 calc R U P D 1
H63C H 0.793868 1.014463 0.821040 0.066 Uiso 0.5 1 calc R U P D 1
O1A O 0.9206(9) 0.9267(6) 0.8149(6) 0.068(2) Uani 1 1 d DG . . . .
H1AA H 0.970506 0.968984 0.866266 0.01(2) Uiso 1 1 d DG . . D 2
H1AB H 0.850091 0.943343 0.809089 0.10(6) Uiso 1 1 d DG . . D 2
O1B O 0.5138(7) 0.9671(5) 0.8341(5) 0.0461(18) Uani 1 1 d DG . . . .
H1BA H 0.553482 1.016878 0.833220 0.02(2) Uiso 1 1 d DG . . B 2
H1BB H 0.479389 0.987289 0.877715 0.22(12) Uiso 1 1 d DG . . 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
Ba1 Ni2 3.7742(15) . ?
Ba1 O6 2.752(6) . ?
Ba1 O11 2.747(6) . ?
Ba1 O10 2.727(5) . ?
Ba1 O7 2.686(6) . ?
Ba1 O2 2.742(6) . ?
Ba1 O3 2.738(6) . ?
Ba1 O23 3.306(7) . ?
Ba1 O24 3.051(7) . ?
Ba1 O19 2.824(8) . ?
Ba1 O1A 2.882(9) . ?
Ba1 H1AB 2.7667 . ?
Ni4 O10 1.990(6) . ?
Ni4 O8 1.990(6) . ?
Ni4 O7 2.016(6) . ?
Ni4 O9 2.001(6) . ?
Ni4 O17 2.083(6) . ?
Ni4 O18 2.111(6) . ?
Ni3 O6 2.012(6) . ?
Ni3 O5 2.000(6) . ?
Ni3 O4 2.010(6) . ?
Ni3 O3 2.002(6) . ?
Ni3 O16 2.067(7) . ?
Ni3 O15 2.099(7) . ?
Ni2 O11 1.994(6) . ?
Ni2 O1 2.013(6) . ?
Ni2 O2 1.992(6) . ?
Ni2 O14 2.067(6) . ?
Ni2 O12 2.008(6) . ?
Ni2 O1B 2.088(7) . ?
O6 C22 1.285(9) . ?
O11 C43 1.302(10) . ?
O1 C11 1.263(10) . ?
O5 C31 1.264(10) . ?
O10 C42 1.289(10) . ?
O8 C32 1.236(10) . ?
O7 C23 1.303(10) . ?
O9 C51 1.246(11) . ?
O4 C12 1.250(10) . ?
O2 C2 1.281(10) . ?
O14 H14A 0.8788 . ?
O14 H14B 0.8796 . ?
O17 H17A 0.8710 . ?
O17 H17B 0.8704 . ?
O18 H18A 0.8702 . ?
O18 H18B 0.8707 . ?
O3 C3 1.301(10) . ?
O25 N2 1.234(9) . ?
O16 H16 0.875(10) . ?
O16 C62 1.389(12) . ?
O12 C52 1.231(11) . ?
O23 N2 1.247(10) . ?
O24 N2 1.271(10) . ?
C22 C23 1.476(11) . ?
C22 C21 1.413(12) . ?
C11 H11 0.9500 . ?
C11 C1 1.426(12) . ?
O20 N1 1.268(11) . ?
C3 C2 1.495(12) . ?
C3 C4 1.402(12) . ?
C43 C42 1.471(12) . ?
C43 C44 1.406(12) . ?
C2 C1 1.415(12) . ?
C1 C10 1.457(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(12) . ?
C26 C25 1.401(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(12) . ?
C42 C41 1.415(12) . ?
C23 C24 1.402(11) . ?
C10 C5 1.404(12) . ?
C10 C9 1.422(12) . ?
C4 C12 1.438(12) . ?
C4 C5 1.478(11) . ?
O21 N1 1.264(12) . ?
C21 C30 1.472(11) . ?
C21 C31 1.411(12) . ?
C30 C29 1.410(12) . ?
C30 C25 1.422(12) . ?
C45 C44 1.457(12) . ?
C45 C50 1.415(13) . ?
C45 C46 1.434(13) . ?
C44 C52 1.449(12) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(12) . ?
C12 H12 0.9500 . ?
C24 C32 1.439(11) . ?
C24 C25 1.470(11) . ?
C5 C6 1.391(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.364(13) . ?
C52 H52 0.9500 . ?
C32 H32 0.9500 . ?
C41 C50 1.472(12) . ?
C41 C51 1.443(13) . ?
C50 C49 1.410(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(13) . ?
C7 C6 1.359(13) . ?
C8 H8 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.364(13) . ?
C28 H28 0.9500 . ?
O19 N1 1.213(12) . ?
C6 H6 0.9500 . ?
O26 H26A 0.8400 . ?
O26 C64 1.355(16) . ?
C51 H51 0.9500 . ?
C31 H31 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.389(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(14) . ?
C49 H49 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O15 H15A 0.8709 . ?
O15 H15B 0.8694 . ?
O15 C61 1.395(18) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 O1B 1.439(18) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 O1A 1.52(2) . ?
O1A H1AA 0.8480 . ?
O1A H1AB 0.8543 . ?
O1B H1BA 0.8483 . ?
O1B H1BB 0.8545 . ?

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
Ni2 Ba1 H1AB 86.3 . . ?
O6 Ba1 Ni2 147.62(12) . . ?
O6 Ba1 O23 103.43(17) . . ?
O6 Ba1 O24 64.83(17) . . ?
O6 Ba1 O19 105.3(2) . . ?
O6 Ba1 O1A 105.2(2) . . ?
O6 Ba1 H1AB 120.9 . . ?
O11 Ba1 Ni2 30.79(12) . . ?
O11 Ba1 O6 167.46(17) . . ?
O11 Ba1 O23 64.20(17) . . ?
O11 Ba1 O24 102.64(18) . . ?
O11 Ba1 O19 85.7(2) . . ?
O11 Ba1 O1A 84.1(2) . . ?
O11 Ba1 H1AB 69.5 . . ?
O10 Ba1 Ni2 85.92(12) . . ?
O10 Ba1 O6 119.51(16) . . ?
O10 Ba1 O11 55.92(16) . . ?
O10 Ba1 O2 113.94(17) . . ?
O10 Ba1 O3 153.86(19) . . ?
O10 Ba1 O23 69.89(17) . . ?
O10 Ba1 O24 84.66(17) . . ?
O10 Ba1 O19 123.5(3) . . ?
O10 Ba1 O1A 66.5(2) . . ?
O10 Ba1 H1AB 66.7 . . ?
O7 Ba1 Ni2 147.17(12) . . ?
O7 Ba1 O6 56.75(16) . . ?
O7 Ba1 O11 119.18(17) . . ?
O7 Ba1 O10 63.42(17) . . ?
O7 Ba1 O2 157.23(18) . . ?
O7 Ba1 O3 115.15(17) . . ?
O7 Ba1 O23 92.39(17) . . ?
O7 Ba1 O24 66.28(18) . . ?
O7 Ba1 O19 135.4(2) . . ?
O7 Ba1 O1A 76.1(2) . . ?
O7 Ba1 H1AB 91.6 . . ?
O2 Ba1 Ni2 30.71(12) . . ?
O2 Ba1 O6 117.31(17) . . ?
O2 Ba1 O11 61.16(17) . . ?
O2 Ba1 O23 66.73(17) . . ?
O2 Ba1 O24 91.10(18) . . ?
O2 Ba1 O19 66.3(2) . . ?
O2 Ba1 O1A 125.0(2) . . ?
O2 Ba1 H1AB 108.4 . . ?
O3 Ba1 Ni2 86.91(12) . . ?
O3 Ba1 O6 61.32(16) . . ?
O3 Ba1 O11 116.84(17) . . ?
O3 Ba1 O2 56.22(17) . . ?
O3 Ba1 O23 84.33(18) . . ?
O3 Ba1 O24 72.16(18) . . ?
O3 Ba1 O19 77.1(3) . . ?
O3 Ba1 O1A 139.6(2) . . ?
O3 Ba1 H1AB 137.7 . . ?
O23 Ba1 Ni2 64.58(12) . . ?
O23 Ba1 H1AB 128.8 . . ?
O24 Ba1 Ni2 101.28(13) . . ?
O24 Ba1 O23 39.18(17) . . ?
O24 Ba1 H1AB 149.9 . . ?
O19 Ba1 Ni2 70.67(18) . . ?
O19 Ba1 O23 132.2(2) . . ?
O19 Ba1 O24 148.7(3) . . ?
O19 Ba1 O1A 70.2(3) . . ?
O19 Ba1 H1AB 61.3 . . ?
O1A Ba1 Ni2 103.4(2) . . ?
O1A Ba1 O23 135.5(2) . . ?
O1A Ba1 O24 140.1(2) . . ?
O1A Ba1 H1AB 17.2 . . ?
O10 Ni4 O8 177.0(3) . . ?
O10 Ni4 O7 90.5(2) . . ?
O10 Ni4 O9 88.9(2) . . ?
O10 Ni4 O17 88.8(2) . . ?
O10 Ni4 O18 89.1(2) . . ?
O8 Ni4 O7 89.0(2) . . ?
O8 Ni4 O9 91.6(2) . . ?
O8 Ni4 O17 94.2(2) . . ?
O8 Ni4 O18 87.9(2) . . ?
O7 Ni4 O17 92.1(2) . . ?
O7 Ni4 O18 87.5(2) . . ?
O9 Ni4 O7 179.3(3) . . ?
O9 Ni4 O17 87.5(3) . . ?
O9 Ni4 O18 92.8(2) . . ?
O17 Ni4 O18 177.8(2) . . ?
O6 Ni3 Ba1 44.51(16) . . ?
O6 Ni3 O16 87.3(2) . . ?
O6 Ni3 O15 90.0(2) . . ?
O5 Ni3 Ba1 132.84(17) . . ?
O5 Ni3 O6 88.4(2) . . ?
O5 Ni3 O4 94.3(2) . . ?
O5 Ni3 O3 176.9(2) . . ?
O5 Ni3 O16 90.9(3) . . ?
O5 Ni3 O15 89.5(3) . . ?
O4 Ni3 Ba1 132.90(17) . . ?
O4 Ni3 O6 176.4(2) . . ?
O4 Ni3 O16 90.2(3) . . ?
O4 Ni3 O15 92.5(3) . . ?
O3 Ni3 Ba1 44.02(16) . . ?
O3 Ni3 O6 88.5(2) . . ?
O3 Ni3 O4 88.9(2) . . ?
O3 Ni3 O16 89.1(3) . . ?
O3 Ni3 O15 90.5(3) . . ?
O16 Ni3 Ba1 89.63(18) . . ?
O16 Ni3 O15 177.2(3) . . ?
O15 Ni3 Ba1 88.12(19) . . ?
O11 Ni2 Ba1 44.83(16) . . ?
O11 Ni2 O1 177.3(2) . . ?
O11 Ni2 O14 91.4(2) . . ?
O11 Ni2 O12 88.1(2) . . ?
O11 Ni2 O1B 91.3(3) . . ?
O1 Ni2 Ba1 133.20(17) . . ?
O1 Ni2 O14 87.1(2) . . ?
O1 Ni2 O1B 90.2(3) . . ?
O2 Ni2 Ba1 44.66(16) . . ?
O2 Ni2 O11 88.9(2) . . ?
O2 Ni2 O1 88.9(2) . . ?
O2 Ni2 O14 90.3(3) . . ?
O2 Ni2 O12 176.7(3) . . ?
O2 Ni2 O1B 89.6(3) . . ?
O14 Ni2 Ba1 96.84(19) . . ?
O14 Ni2 O1B 177.4(3) . . ?
O12 Ni2 Ba1 132.17(18) . . ?
O12 Ni2 O1 94.1(2) . . ?
O12 Ni2 O14 91.0(3) . . ?
O12 Ni2 O1B 89.3(3) . . ?
O1B Ni2 Ba1 84.9(2) . . ?
Ni3 O6 Ba1 104.7(2) . . ?
C22 O6 Ba1 124.9(5) . . ?
C22 O6 Ni3 126.3(5) . . ?
Ni2 O11 Ba1 104.4(2) . . ?
C43 O11 Ba1 126.4(5) . . ?
C43 O11 Ni2 126.0(5) . . ?
C11 O1 Ni2 126.2(5) . . ?
C31 O5 Ni3 125.0(5) . . ?
Ni4 O10 Ba1 102.7(2) . . ?
C42 O10 Ba1 127.3(5) . . ?
C42 O10 Ni4 128.8(5) . . ?
C32 O8 Ni4 127.5(5) . . ?
Ni4 O7 Ba1 103.3(2) . . ?
C23 O7 Ba1 127.4(5) . . ?
C23 O7 Ni4 127.6(5) . . ?
C51 O9 Ni4 127.2(6) . . ?
C12 O4 Ni3 127.0(6) . . ?
Ni2 O2 Ba1 104.6(2) . . ?
C2 O2 Ba1 124.8(5) . . ?
C2 O2 Ni2 128.6(5) . . ?
Ni2 O14 H14A 109.9 . . ?
Ni2 O14 H14B 109.8 . . ?
H14A O14 H14B 104.0 . . ?
Ni4 O17 H17A 109.2 . . ?
Ni4 O17 H17B 109.2 . . ?
H17A O17 H17B 104.4 . . ?
Ni4 O18 H18A 109.2 . . ?
Ni4 O18 H18B 109.4 . . ?
H18A O18 H18B 104.5 . . ?
Ni3 O3 Ba1 105.4(2) . . ?
C3 O3 Ba1 125.6(5) . . ?
C3 O3 Ni3 127.6(5) . . ?
Ni3 O16 H16 118.2(17) . . ?
C62 O16 Ni3 131.9(6) . . ?
C62 O16 H16 109.0(17) . . ?
C52 O12 Ni2 124.9(6) . . ?
N2 O23 Ba1 90.0(5) . . ?
N2 O24 Ba1 101.7(5) . . ?
O25 N2 O23 123.0(8) . . ?
O25 N2 O24 120.1(8) . . ?
O23 N2 O24 116.8(8) . . ?
O6 C22 C23 115.9(7) . . ?
O6 C22 C21 124.8(7) . . ?
C21 C22 C23 119.4(7) . . ?
O1 C11 H11 115.6 . . ?
O1 C11 C1 128.9(8) . . ?
C1 C11 H11 115.6 . . ?
O3 C3 C2 113.8(7) . . ?
O3 C3 C4 125.8(8) . . ?
C4 C3 C2 120.2(8) . . ?
O11 C43 C42 114.7(8) . . ?
O11 C43 C44 124.6(8) . . ?
C44 C43 C42 120.7(8) . . ?
O2 C2 C3 115.9(7) . . ?
O2 C2 C1 126.2(8) . . ?
C1 C2 C3 117.9(7) . . ?
C11 C1 C10 118.4(7) . . ?
C2 C1 C11 119.9(8) . . ?
C2 C1 C10 121.4(8) . . ?
C27 C26 H26 118.8 . . ?
C27 C26 C25 122.3(8) . . ?
C25 C26 H26 118.8 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(8) . . ?
C28 C27 H27 120.5 . . ?
O10 C42 C43 115.3(7) . . ?
O10 C42 C41 125.4(8) . . ?
C41 C42 C43 119.3(8) . . ?
O7 C23 C22 114.9(7) . . ?
O7 C23 C24 125.3(8) . . ?
C24 C23 C22 119.8(8) . . ?
C5 C10 C1 120.0(7) . . ?
C5 C10 C9 118.2(8) . . ?
C9 C10 C1 121.8(8) . . ?
C3 C4 C12 120.9(7) . . ?
C3 C4 C5 120.0(8) . . ?
C12 C4 C5 118.9(8) . . ?
C22 C21 C30 120.6(7) . . ?
C31 C21 C22 120.9(7) . . ?
C31 C21 C30 118.3(8) . . ?
C29 C30 C21 122.8(8) . . ?
C29 C30 C25 117.9(7) . . ?
C25 C30 C21 119.3(7) . . ?
C50 C45 C44 120.7(8) . . ?
C50 C45 C46 117.8(8) . . ?
C46 C45 C44 121.4(8) . . ?
C43 C44 C45 119.7(8) . . ?
C43 C44 C52 119.7(8) . . ?
C52 C44 C45 120.5(8) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.5(8) . . ?
C28 C29 H29 119.3 . . ?
O4 C12 C4 127.8(8) . . ?
O4 C12 H12 116.1 . . ?
C4 C12 H12 116.1 . . ?
C23 C24 C32 120.8(8) . . ?
C23 C24 C25 120.6(7) . . ?
C32 C24 C25 118.5(7) . . ?
C10 C5 C4 119.7(7) . . ?
C6 C5 C10 119.0(8) . . ?
C6 C5 C4 121.3(8) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.2(9) . . ?
C8 C9 H9 119.4 . . ?
O12 C52 C44 129.2(8) . . ?
O12 C52 H52 115.4 . . ?
C44 C52 H52 115.4 . . ?
O8 C32 C24 128.8(8) . . ?
O8 C32 H32 115.6 . . ?
C24 C32 H32 115.6 . . ?
C42 C41 C50 120.3(8) . . ?
C42 C41 C51 120.2(8) . . ?
C51 C41 C50 119.5(8) . . ?
C26 C25 C30 118.9(7) . . ?
C26 C25 C24 121.5(7) . . ?
C30 C25 C24 119.5(7) . . ?
C45 C50 C41 119.3(8) . . ?
C49 C50 C45 118.1(8) . . ?
C49 C50 C41 122.6(8) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(9) . . ?
C9 C8 C7 119.5(9) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(9) . . ?
C47 C46 H46 119.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28 119.9 . . ?
N1 O19 Ba1 105.2(6) . . ?
O21 N1 O20 117.5(11) . . ?
O19 N1 O20 120.5(10) . . ?
O19 N1 O21 122.0(9) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.7(9) . . ?
C7 C6 H6 119.2 . . ?
C64 O26 H26A 109.5 . . ?
O9 C51 C41 128.7(8) . . ?
O9 C51 H51 115.7 . . ?
C41 C51 H51 115.7 . . ?
O5 C31 C21 129.3(8) . . ?
O5 C31 H31 115.3 . . ?
C21 C31 H31 115.3 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(9) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.9(9) . . ?
C49 C48 H48 120.6 . . ?
C50 C49 H49 118.5 . . ?
C48 C49 C50 122.9(9) . . ?
C48 C49 H49 118.5 . . ?
O16 C62 H62A 109.5 . . ?
O16 C62 H62B 109.5 . . ?
O16 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O26 C64 H64A 109.5 . . ?
O26 C64 H64B 109.5 . . ?
O26 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Ni3 O15 H15A 111.6 . . ?
Ni3 O15 H15B 106.6 . . ?
H15A O15 H15B 104.3 . . ?
C61 O15 Ni3 129.0(9) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1B C60 H60A 109.5 . . ?
O1B C60 H60B 109.5 . . ?
O1B C60 H60C 109.5 . . ?
O15 C61 H61A 109.5 . . ?
O15 C61 H61B 109.5 . . ?
O15 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O1A C63 H63A 109.5 . . ?
O1A C63 H63B 109.5 . . ?
O1A C63 H63C 109.5 . . ?
Ba1 O1A H1AA 128.3 . . ?
Ba1 O1A H1AB 73.7 . . ?
C63 O1A Ba1 113.7(9) . . ?
H1AA O1A H1AB 108.0 . . ?
Ni2 O1B H1BA 125.5 . . ?
Ni2 O1B H1BB 117.9 . . ?
C60 O1B Ni2 125.6(9) . . ?
H1BA O1B H1BB 108.0 . . ?

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
Ba1 O6 C22 C23 4.5(10) . . . . ?
Ba1 O6 C22 C21 -174.7(6) . . . . ?
Ba1 O11 C43 C42 -4.2(10) . . . . ?
Ba1 O11 C43 C44 176.1(6) . . . . ?
Ba1 O10 C42 C43 5.6(10) . . . . ?
Ba1 O10 C42 C41 -176.0(6) . . . . ?
Ba1 O7 C23 C22 -2.2(10) . . . . ?
Ba1 O7 C23 C24 175.1(6) . . . . ?
Ba1 O2 C2 C3 -17.3(10) . . . . ?
Ba1 O2 C2 C1 164.8(6) . . . . ?
Ba1 O3 C3 C2 14.3(10) . . . . ?
Ba1 O3 C3 C4 -170.1(6) . . . . ?
Ba1 O23 N2 O25 148.4(7) . . . . ?
Ba1 O23 N2 O24 -33.8(7) . . . . ?
Ba1 O24 N2 O25 -144.1(6) . . . . ?
Ba1 O24 N2 O23 37.9(7) . . . . ?
Ba1 O19 N1 O20 -3.5(14) . . . . ?
Ba1 O19 N1 O21 175.3(10) . . . . ?
Ni4 O10 C42 C43 171.0(5) . . . . ?
Ni4 O10 C42 C41 -10.6(12) . . . . ?
Ni4 O8 C32 C24 -5.4(13) . . . . ?
Ni4 O7 C23 C22 -165.0(5) . . . . ?
Ni4 O7 C23 C24 12.3(12) . . . . ?
Ni4 O9 C51 C41 -1.0(14) . . . . ?
Ni3 O6 C22 C23 158.3(5) . . . . ?
Ni3 O6 C22 C21 -21.0(11) . . . . ?
Ni3 O5 C31 C21 5.2(14) . . . . ?
Ni3 O4 C12 C4 -0.6(14) . . . . ?
Ni3 O3 C3 C2 178.7(5) . . . . ?
Ni3 O3 C3 C4 -5.7(13) . . . . ?
Ni2 O11 C43 C42 -160.9(5) . . . . ?
Ni2 O11 C43 C44 19.5(12) . . . . ?
Ni2 O1 C11 C1 2.1(13) . . . . ?
Ni2 O2 C2 C3 -178.8(5) . . . . ?
Ni2 O2 C2 C1 3.4(13) . . . . ?
Ni2 O12 C52 C44 -6.2(14) . . . . ?
O6 C22 C23 O7 -1.5(11) . . . . ?
O6 C22 C23 C24 -179.0(7) . . . . ?
O6 C22 C21 C30 -174.3(7) . . . . ?
O6 C22 C21 C31 0.3(13) . . . . ?
O11 C43 C42 O10 -0.8(11) . . . . ?
O11 C43 C42 C41 -179.2(7) . . . . ?
O11 C43 C44 C45 -178.9(8) . . . . ?
O11 C43 C44 C52 6.3(13) . . . . ?
O1 C11 C1 C2 -11.3(14) . . . . ?
O1 C11 C1 C10 175.1(8) . . . . ?
O10 C42 C41 C50 -178.7(8) . . . . ?
O10 C42 C41 C51 2.0(14) . . . . ?
O7 C23 C24 C32 -8.9(13) . . . . ?
O7 C23 C24 C25 174.8(8) . . . . ?
O2 C2 C1 C11 8.3(14) . . . . ?
O2 C2 C1 C10 -178.3(8) . . . . ?
O3 C3 C2 O2 1.9(11) . . . . ?
O3 C3 C2 C1 180.0(8) . . . . ?
O3 C3 C4 C12 -8.9(14) . . . . ?
O3 C3 C4 C5 176.4(8) . . . . ?
C22 C23 C24 C32 168.3(8) . . . . ?
C22 C23 C24 C25 -8.0(12) . . . . ?
C22 C21 C30 C29 174.0(8) . . . . ?
C22 C21 C30 C25 -5.5(12) . . . . ?
C22 C21 C31 O5 8.3(15) . . . . ?
C11 C1 C10 C5 165.9(8) . . . . ?
C11 C1 C10 C9 -15.3(12) . . . . ?
C3 C2 C1 C11 -169.5(8) . . . . ?
C3 C2 C1 C10 3.8(12) . . . . ?
C3 C4 C12 O4 12.4(15) . . . . ?
C3 C4 C5 C10 4.6(13) . . . . ?
C3 C4 C5 C6 -173.7(9) . . . . ?
C43 C42 C41 C50 -0.4(12) . . . . ?
C43 C42 C41 C51 -179.7(8) . . . . ?
C43 C44 C52 O12 -13.7(15) . . . . ?
C2 C3 C4 C12 166.4(8) . . . . ?
C2 C3 C4 C5 -8.3(13) . . . . ?
C2 C1 C10 C5 -7.6(12) . . . . ?
C2 C1 C10 C9 171.2(8) . . . . ?
C1 C10 C5 C4 3.4(12) . . . . ?
C1 C10 C5 C6 -178.3(8) . . . . ?
C1 C10 C9 C8 178.1(9) . . . . ?
C26 C27 C28 C29 -1.2(14) . . . . ?
C27 C26 C25 C30 4.1(12) . . . . ?
C27 C26 C25 C24 -178.8(8) . . . . ?
C42 C43 C44 C45 1.4(12) . . . . ?
C42 C43 C44 C52 -173.3(8) . . . . ?
C42 C41 C50 C45 -1.5(13) . . . . ?
C42 C41 C50 C49 -178.1(9) . . . . ?
C42 C41 C51 O9 4.1(15) . . . . ?
C23 C22 C21 C30 6.5(12) . . . . ?
C23 C22 C21 C31 -178.9(8) . . . . ?
C23 C24 C32 O8 5.4(14) . . . . ?
C23 C24 C25 C26 -168.1(8) . . . . ?
C23 C24 C25 C30 8.9(12) . . . . ?
C10 C5 C6 C7 -1.5(14) . . . . ?
C10 C9 C8 C7 2.0(15) . . . . ?
C4 C3 C2 O2 -173.9(8) . . . . ?
C4 C3 C2 C1 4.2(12) . . . . ?
C4 C5 C6 C7 176.8(9) . . . . ?
C21 C22 C23 O7 177.8(7) . . . . ?
C21 C22 C23 C24 0.3(12) . . . . ?
C21 C30 C29 C28 -177.2(8) . . . . ?
C21 C30 C25 C26 175.0(7) . . . . ?
C21 C30 C25 C24 -2.1(12) . . . . ?
C30 C21 C31 O5 -177.0(9) . . . . ?
C30 C29 C28 C27 0.6(14) . . . . ?
C45 C44 C52 O12 171.6(9) . . . . ?
C45 C50 C49 C48 -1.3(15) . . . . ?
C45 C46 C47 C48 -0.3(15) . . . . ?
C44 C43 C42 O10 178.9(8) . . . . ?
C44 C43 C42 C41 0.5(12) . . . . ?
C44 C45 C50 C41 3.4(13) . . . . ?
C44 C45 C50 C49 -179.9(8) . . . . ?
C44 C45 C46 C47 -179.4(9) . . . . ?
C29 C30 C25 C26 -4.6(12) . . . . ?
C29 C30 C25 C24 178.3(7) . . . . ?
C12 C4 C5 C10 -170.3(8) . . . . ?
C12 C4 C5 C6 11.4(13) . . . . ?
C5 C10 C9 C8 -3.1(13) . . . . ?
C5 C4 C12 O4 -172.7(9) . . . . ?
C9 C10 C5 C4 -175.5(8) . . . . ?
C9 C10 C5 C6 2.8(13) . . . . ?
C32 C24 C25 C26 15.5(12) . . . . ?
C32 C24 C25 C30 -167.4(8) . . . . ?
C41 C50 C49 C48 175.3(9) . . . . ?
C25 C26 C27 C28 -1.1(13) . . . . ?
C25 C30 C29 C28 2.3(13) . . . . ?
C25 C24 C32 O8 -178.3(8) . . . . ?
C50 C45 C44 C43 -3.4(13) . . . . ?
C50 C45 C44 C52 171.3(8) . . . . ?
C50 C45 C46 C47 -0.3(14) . . . . ?
C50 C41 C51 O9 -175.2(9) . . . . ?
C8 C7 C6 C5 0.4(16) . . . . ?
C46 C45 C44 C43 175.7(8) . . . . ?
C46 C45 C44 C52 -9.7(13) . . . . ?
C46 C45 C50 C41 -175.7(8) . . . . ?
C46 C45 C50 C49 1.1(13) . . . . ?
C46 C47 C48 C49 0.1(16) . . . . ?
C6 C7 C8 C9 -0.6(16) . . . . ?
C51 C41 C50 C45 177.8(8) . . . . ?
C51 C41 C50 C49 1.2(14) . . . . ?
C31 C21 C30 C29 -0.7(13) . . . . ?
C31 C21 C30 C25 179.8(8) . . . . ?
C47 C48 C49 C50 0.7(16) . . . . ?

_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 0.000 0.000 0.500 272.9 66.4 '4 methanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_tnd525h4
_database_code_depnum_ccdc_archive 'CCDC 2116398'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Eu N2 Ni3 O24, N O3, 1.5(C H4 O)'
_chemical_formula_sum            'C37.50 H36 Eu N3 Ni3 O28.50'
_chemical_formula_weight         1312.78
_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 0.0181 0.0091 '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'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   12.7986(12)
_cell_length_b                   16.5467(16)
_cell_length_c                   39.972(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.203(3)
_cell_angle_gamma                90
_cell_volume                     8464.9(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      75.66
_cell_measurement_theta_min      4.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.934
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.3986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1470 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.5286.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            129662
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.231
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Venture
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7657
_reflns_number_total             7697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.000172(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         7697
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.051
_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)+(0.0424P)²+19.8887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H29A of O29
 At 1.5 times of:
  All C(H,H,H) groups, H28A of O28, All O(H,H) groups
2. Restrained distances
 Ni3-H16A \\sim Ni3-H16B
 with sigma of 0.02
 Ni3-H15A \\sim Ni3-H15B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C60) \\sim Ueq, Uanis(O28) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: O29(0.5) H29A(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
5.a Free rotating group:
 O16(H16A,H16B), O15(H15A,H15B)
5.b Rotating group:
 O13(H13A,H13B), O18(H18A,H18B), O17(H17A,H17B), O14(H14A,H14B), O29(H29A)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C32(H32), C51(H51), C31(H31), C52(H52), C12(H12), C26(H26), C11(H11),
 C29(H29), C8(H8), C46(H46), C28(H28), C7(H7), C49(H49), C6(H6), C47(H47),
 C48(H48), C27(H27)
5.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C)
5.e Idealised tetrahedral OH refined as rotating group:
 O28(H28A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Eu1 Eu 0.40096(2) 0.47775(2) 0.38226(2) 0.00896(6) Uani 1 1 d . . . . .
Ni2 Ni 0.54121(3) 0.60279(2) 0.32422(2) 0.01170(10) Uani 1 1 d . . . . .
Ni3 Ni 0.23995(3) 0.57230(2) 0.44654(2) 0.01152(10) Uani 1 1 d D . . . .
Ni4 Ni 0.44213(3) 0.26064(2) 0.38267(2) 0.01187(10) Uani 1 1 d . . . . .
O3 O 0.35967(13) 0.60050(10) 0.41816(4) 0.0125(3) Uani 1 1 d . . . . .
O2 O 0.48115(13) 0.61218(10) 0.36944(4) 0.0132(3) Uani 1 1 d . . . . .
O10 O 0.46078(13) 0.35238(10) 0.35212(4) 0.0128(3) Uani 1 1 d . . . . .
O7 O 0.36485(13) 0.34463(10) 0.40783(4) 0.0135(3) Uani 1 1 d . . . . .
O13 O 0.69088(13) 0.57127(11) 0.34616(5) 0.0185(4) Uani 1 1 d . . . . .
H13A H 0.727177 0.543489 0.331801 0.028 Uiso 1 1 d R U . . .
H13B H 0.681356 0.538036 0.362810 0.028 Uiso 1 1 d R U . . .
O12 O 0.59696(13) 0.58399(10) 0.27869(4) 0.0145(3) Uani 1 1 d . . . . .
O11 O 0.48992(14) 0.48972(10) 0.32739(4) 0.0120(3) Uani 1 1 d . . . . .
O8 O 0.41211(13) 0.17883(10) 0.41846(4) 0.0156(4) Uani 1 1 d . . . . .
O4 O 0.24338(14) 0.67938(10) 0.46907(4) 0.0171(4) Uani 1 1 d . . . . .
O5 O 0.11505(15) 0.53292(10) 0.47122(5) 0.0178(4) Uani 1 1 d . . . . .
O1 O 0.59446(14) 0.71577(10) 0.32529(4) 0.0177(4) Uani 1 1 d . . . . .
O18 O 0.29950(14) 0.22688(12) 0.35949(5) 0.0217(4) Uani 1 1 d . . . . .
H18A H 0.299966 0.174981 0.355428 0.033 Uiso 1 1 d R U . . .
H18B H 0.294879 0.249209 0.339766 0.033 Uiso 1 1 d R U . . .
O16 O 0.14206(14) 0.62239(11) 0.40965(4) 0.0176(4) Uani 1 1 d G . . . .
H16A H 0.162888 0.610185 0.389578 0.026 Uiso 1 1 d DG U . . .
H16B H 0.078780 0.603302 0.410749 0.026 Uiso 1 1 d DG U . . .
O9 O 0.51325(14) 0.18363(10) 0.35225(4) 0.0167(4) Uani 1 1 d . . . . .
O6 O 0.25447(13) 0.46607(10) 0.42320(4) 0.0122(3) Uani 1 1 d . . . . .
O22 O 0.25695(14) 0.55470(11) 0.35507(4) 0.0171(4) Uani 1 1 d . . . . .
O17 O 0.58863(14) 0.28935(11) 0.40426(4) 0.0178(4) Uani 1 1 d . . . . .
H17A H 0.629022 0.310635 0.389130 0.027 Uiso 1 1 d R U . . .
H17B H 0.620511 0.245066 0.410100 0.027 Uiso 1 1 d R U . . .
O14 O 0.40288(13) 0.64303(11) 0.30166(4) 0.0178(4) Uani 1 1 d . . . . .
H14A H 0.417612 0.677302 0.285801 0.027 Uiso 1 1 d R U . . .
H14B H 0.367014 0.671008 0.316051 0.027 Uiso 1 1 d R U . . .
O26 O 0.76539(14) 0.23298(11) 0.34544(5) 0.0213(4) Uani 1 1 d . . . . .
O25 O 0.72513(14) 0.35834(11) 0.35637(5) 0.0208(4) Uani 1 1 d . . . . .
O20 O 0.49039(15) 0.46918(11) 0.43941(5) 0.0196(4) Uani 1 1 d . . . . .
O23 O 0.25679(14) 0.42603(11) 0.34578(5) 0.0189(4) Uani 1 1 d . . . . .
O27 O 0.83832(14) 0.33041(11) 0.31744(5) 0.0218(4) Uani 1 1 d . . . . .
O15 O 0.33896(16) 0.52629(11) 0.48312(5) 0.0207(4) Uani 1 1 d G . . . .
H15A H 0.338413 0.541872 0.503870 0.031 Uiso 1 1 d DG U . . .
H15B H 0.404612 0.517685 0.478781 0.031 Uiso 1 1 d DG U . . .
O19 O 0.59232(15) 0.47198(11) 0.39691(5) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.77592(16) 0.30728(13) 0.33997(5) 0.0173(4) Uani 1 1 d . . . . .
O24 O 0.14463(16) 0.50284(14) 0.31984(5) 0.0293(5) Uani 1 1 d . . . . .
N1 N 0.58246(18) 0.47031(12) 0.42843(6) 0.0159(5) Uani 1 1 d . . . . .
C23 C 0.28773(18) 0.32838(15) 0.42776(6) 0.0129(5) Uani 1 1 d . . . . .
O21 O 0.65817(17) 0.47047(13) 0.44725(5) 0.0281(5) Uani 1 1 d . . . . .
C24 C 0.26529(19) 0.25248(15) 0.44133(6) 0.0130(5) Uani 1 1 d . . . . .
C3 C 0.39047(18) 0.67427(14) 0.41225(6) 0.0112(5) Uani 1 1 d . . . . .
N2 N 0.21634(18) 0.49450(14) 0.33941(6) 0.0165(5) Uani 1 1 d . . . . .
C42 C 0.51285(18) 0.35010(15) 0.32411(6) 0.0112(5) Uani 1 1 d . . . . .
C22 C 0.22604(18) 0.39878(14) 0.43756(6) 0.0114(5) Uani 1 1 d . . . . .
C2 C 0.45988(18) 0.68129(14) 0.38366(6) 0.0114(5) Uani 1 1 d . . . . .
C9 C 0.4847(2) 0.90796(15) 0.37865(6) 0.0175(5) Uani 1 1 d . . . . .
H9 H 0.523661 0.913041 0.358574 0.021 Uiso 1 1 calc R U . . .
C43 C 0.53063(18) 0.43041(14) 0.30995(6) 0.0103(5) Uani 1 1 d . . . . .
C21 C 0.14683(19) 0.39070(14) 0.46131(6) 0.0134(5) Uani 1 1 d . . . . .
C32 C 0.3366(2) 0.18591(15) 0.43799(6) 0.0147(5) Uani 1 1 d . . . . .
H32 H 0.324832 0.141449 0.452529 0.018 Uiso 1 1 calc R U . . .
C25 C 0.17429(19) 0.24199(14) 0.46299(6) 0.0131(5) Uani 1 1 d . . . . .
C41 C 0.55316(18) 0.28098(15) 0.30886(6) 0.0125(5) Uani 1 1 d . . . . .
C10 C 0.46276(19) 0.82995(15) 0.39124(6) 0.0134(5) Uani 1 1 d . . . . .
C51 C 0.5525(2) 0.20303(15) 0.32476(6) 0.0160(5) Uani 1 1 d . . . . .
H51 H 0.586232 0.160788 0.312858 0.019 Uiso 1 1 calc R U . . .
C30 C 0.11670(18) 0.31039(14) 0.47338(6) 0.0126(5) Uani 1 1 d . . . . .
C31 C 0.0937(2) 0.45961(16) 0.47472(7) 0.0182(5) Uani 1 1 d . . . . .
H31 H 0.034311 0.448098 0.488078 0.022 Uiso 1 1 calc R U . . .
C1 C 0.49680(19) 0.75709(15) 0.37370(6) 0.0130(5) Uani 1 1 d . . . . .
C52 C 0.6099(2) 0.51641(14) 0.26591(7) 0.0148(5) Uani 1 1 d . . . . .
H52 H 0.637032 0.515947 0.243822 0.018 Uiso 1 1 calc R U . . .
C5 C 0.40013(19) 0.82279(15) 0.42022(6) 0.0136(5) Uani 1 1 d . . . . .
C45 C 0.62942(18) 0.36657(15) 0.26390(6) 0.0126(5) Uani 1 1 d . . . . .
C44 C 0.58874(18) 0.43851(14) 0.28054(6) 0.0113(5) Uani 1 1 d . . . . .
C4 C 0.36284(19) 0.74308(15) 0.43057(6) 0.0135(5) Uani 1 1 d . . . . .
C50 C 0.61019(19) 0.28872(15) 0.27731(6) 0.0134(5) Uani 1 1 d . . . . .
C12 C 0.2960(2) 0.73836(15) 0.45917(6) 0.0174(5) Uani 1 1 d . . . . .
H12 H 0.291083 0.786064 0.472296 0.021 Uiso 1 1 calc R U . . .
C26 C 0.1414(2) 0.16484(15) 0.47364(7) 0.0179(5) Uani 1 1 d . . . . .
H26 H 0.177296 0.118339 0.465777 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5681(2) 0.76688(15) 0.34644(7) 0.0185(5) Uani 1 1 d . . . . .
H11 H 0.599020 0.818798 0.344260 0.022 Uiso 1 1 calc R U . . .
C29 C 0.03170(19) 0.29864(15) 0.49551(6) 0.0148(5) Uani 1 1 d . . . . .
H29 H -0.007110 0.344126 0.502941 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4510(2) 0.97678(15) 0.39471(8) 0.0217(6) Uani 1 1 d . . . . .
H8 H 0.464904 1.028598 0.385515 0.026 Uiso 1 1 calc R U . . .
C46 C 0.6922(2) 0.37266(16) 0.23495(6) 0.0178(5) Uani 1 1 d . . . . .
H46 H 0.706208 0.424514 0.225802 0.021 Uiso 1 1 calc R U . . .
C28 C 0.00422(19) 0.22260(15) 0.50645(6) 0.0171(5) Uani 1 1 d . . . . .
H28 H -0.051906 0.216199 0.521713 0.020 Uiso 1 1 calc R U . . .
C7 C 0.3964(2) 0.96947(16) 0.42451(8) 0.0244(6) Uani 1 1 d . . . . .
H7 H 0.376419 1.016579 0.436462 0.029 Uiso 1 1 calc R U . . .
C49 C 0.6507(2) 0.22072(16) 0.26017(7) 0.0202(5) Uani 1 1 d . . . . .
H49 H 0.635328 0.168094 0.268278 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3713(2) 0.89444(16) 0.43679(7) 0.0203(6) Uani 1 1 d . . . . .
H6 H 0.333225 0.890783 0.457101 0.024 Uiso 1 1 calc R U . . .
C47 C 0.7332(2) 0.30552(16) 0.21976(6) 0.0202(5) Uani 1 1 d . . . . .
H47 H 0.776588 0.311413 0.200683 0.024 Uiso 1 1 calc R U . . .
C48 C 0.7115(2) 0.22878(16) 0.23220(7) 0.0232(6) Uani 1 1 d . . . . .
H48 H 0.738702 0.182246 0.221364 0.028 Uiso 1 1 calc R U . . .
C27 C 0.0586(2) 0.15535(16) 0.49518(7) 0.0196(5) Uani 1 1 d . . . . .
H27 H 0.038620 0.102820 0.502309 0.024 Uiso 1 1 calc R U . . .
O28 O 0.81339(17) 0.49222(13) 0.30392(6) 0.0330(5) Uani 1 1 d . U . . .
H28A H 0.820277 0.443402 0.309264 0.049 Uiso 1 1 calc R U . . .
C60 C 0.9043(3) 0.5197(2) 0.29033(14) 0.0587(13) Uani 1 1 d . U . . .
H60A H 0.904580 0.508327 0.266271 0.088 Uiso 1 1 calc R U . . .
H60B H 0.963592 0.492467 0.301020 0.088 Uiso 1 1 calc R U . . .
H60C H 0.909903 0.578148 0.293930 0.088 Uiso 1 1 calc R U . . .
O29 O 0.4731(3) 0.7368(2) 0.24797(16) 0.0256(12) Uani 0.5 1 d . . P . .
H29A H 0.435975 0.725438 0.229917 0.031 Uiso 0.5 1 d R U P . .
C61 C 0.488(2) 0.8223(3) 0.2512(13) 0.028(4) Uani 0.5 1 d . . P . .
H61A H 0.521554 0.843268 0.231050 0.042 Uiso 0.5 1 calc R U P . .
H61B H 0.532128 0.833376 0.270744 0.042 Uiso 0.5 1 calc R U P . .
H61C H 0.419886 0.848608 0.254137 0.042 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O3 2.5434(16) . ?
Eu1 O2 2.5035(16) . ?
Eu1 O10 2.5194(16) . ?
Eu1 O7 2.4725(17) . ?
Eu1 O11 2.4828(17) . ?
Eu1 O6 2.5005(17) . ?
Eu1 O22 2.4870(18) . ?
Eu1 O20 2.5554(19) . ?
Eu1 O23 2.4989(18) . ?
Eu1 O19 2.5181(19) . ?
Ni2 O2 1.9728(17) . ?
Ni2 O13 2.1677(18) . ?
Ni2 O12 1.9816(17) . ?
Ni2 O11 1.9869(17) . ?
Ni2 O1 1.9902(18) . ?
Ni2 O14 2.0926(18) . ?
Ni3 O3 1.9658(17) . ?
Ni3 O4 1.9880(17) . ?
Ni3 O5 1.9912(19) . ?
Ni3 O16 2.1018(18) . ?
Ni3 O6 1.9989(17) . ?
Ni3 O15 2.076(2) . ?
Ni4 O10 1.9632(17) . ?
Ni4 O7 1.9819(17) . ?
Ni4 O8 2.0078(17) . ?
Ni4 O18 2.1193(19) . ?
Ni4 O9 1.9846(17) . ?
Ni4 O17 2.1153(18) . ?
O3 C3 1.305(3) . ?
O2 C2 1.306(3) . ?
O10 C42 1.306(3) . ?
O7 C23 1.299(3) . ?
O13 H13A 0.8709 . ?
O13 H13B 0.8722 . ?
O12 C52 1.241(3) . ?
O11 C43 1.313(3) . ?
O8 C32 1.250(3) . ?
O4 C12 1.251(3) . ?
O5 C31 1.251(3) . ?
O1 C11 1.243(3) . ?
O18 H18A 0.8740 . ?
O18 H18B 0.8724 . ?
O16 H16A 0.8700 . ?
O16 H16B 0.8706 . ?
O9 C51 1.252(3) . ?
O6 C22 1.305(3) . ?
O22 N2 1.285(3) . ?
O17 H17A 0.8714 . ?
O17 H17B 0.8701 . ?
O14 H14A 0.8717 . ?
O14 H14B 0.8704 . ?
O26 N3 1.256(3) . ?
O25 N3 1.253(3) . ?
O20 N1 1.259(3) . ?
O23 N2 1.271(3) . ?
O27 N3 1.265(3) . ?
O15 H15A 0.8686 . ?
O15 H15B 0.8703 . ?
O19 N1 1.267(3) . ?
O24 N2 1.212(3) . ?
N1 O21 1.225(3) . ?
C23 C24 1.398(3) . ?
C23 C22 1.462(3) . ?
C24 C32 1.437(3) . ?
C24 C25 1.464(3) . ?
C3 C2 1.454(3) . ?
C3 C4 1.400(3) . ?
C42 C43 1.463(3) . ?
C42 C41 1.396(3) . ?
C22 C21 1.398(3) . ?
C2 C1 1.399(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(4) . ?
C9 C8 1.377(4) . ?
C43 C44 1.400(3) . ?
C21 C30 1.466(3) . ?
C21 C31 1.432(3) . ?
C32 H32 0.9500 . ?
C25 C30 1.414(3) . ?
C25 C26 1.410(3) . ?
C41 C51 1.438(3) . ?
C41 C50 1.465(3) . ?
C10 C1 1.462(3) . ?
C10 C5 1.416(3) . ?
C51 H51 0.9500 . ?
C30 C29 1.418(3) . ?
C31 H31 0.9500 . ?
C1 C11 1.433(4) . ?
C52 H52 0.9500 . ?
C52 C44 1.442(3) . ?
C5 C4 1.463(3) . ?
C5 C6 1.408(4) . ?
C45 C44 1.460(3) . ?
C45 C50 1.417(3) . ?
C45 C46 1.415(3) . ?
C4 C12 1.432(3) . ?
C50 C49 1.417(3) . ?
C12 H12 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.377(4) . ?
C11 H11 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.378(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.374(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.371(4) . ?
C6 H6 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.392(4) . ?
C48 H48 0.9500 . ?
C27 H27 0.9500 . ?
O28 H28A 0.8400 . ?
O28 C60 1.364(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O29 H29A 0.8825 . ?
O29 C61 1.501(12) 2_655 ?
O29 C61 1.433(9) . ?
C61 H61A 0.9800 . ?
C61 H61A 0.80(9) 2_655 ?
C61 H61B 0.9800 . ?
C61 H61B 0.93(10) 2_655 ?
C61 H61C 1.28(5) 2_655 ?
C61 H61C 0.9800 . ?

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
O3 Eu1 O20 68.49(6) . . ?
O2 Eu1 O3 59.48(5) . . ?
O2 Eu1 O10 120.54(5) . . ?
O2 Eu1 O20 92.85(6) . . ?
O2 Eu1 O19 71.47(6) . . ?
O10 Eu1 O3 172.48(5) . . ?
O10 Eu1 O20 104.23(6) . . ?
O7 Eu1 O3 116.02(5) . . ?
O7 Eu1 O2 162.46(6) . . ?
O7 Eu1 O10 61.42(5) . . ?
O7 Eu1 O11 121.55(5) . . ?
O7 Eu1 O6 61.25(5) . . ?
O7 Eu1 O22 119.83(6) . . ?
O7 Eu1 O20 70.42(6) . . ?
O7 Eu1 O23 78.31(6) . . ?
O7 Eu1 O19 93.04(6) . . ?
O11 Eu1 O3 122.11(5) . . ?
O11 Eu1 O2 63.81(5) . . ?
O11 Eu1 O10 60.15(5) . . ?
O11 Eu1 O6 158.69(6) . . ?
O11 Eu1 O22 85.10(6) . . ?
O11 Eu1 O20 126.07(6) . . ?
O11 Eu1 O23 81.48(6) . . ?
O11 Eu1 O19 76.10(6) . . ?
O6 Eu1 O3 62.27(5) . . ?
O6 Eu1 O2 120.77(5) . . ?
O6 Eu1 O10 118.63(5) . . ?
O6 Eu1 O20 75.23(6) . . ?
O6 Eu1 O19 125.15(6) . . ?
O22 Eu1 O3 71.49(6) . . ?
O22 Eu1 O2 76.08(6) . . ?
O22 Eu1 O10 116.01(6) . . ?
O22 Eu1 O6 76.67(6) . . ?
O22 Eu1 O20 138.42(6) . . ?
O22 Eu1 O23 51.38(6) . . ?
O22 Eu1 O19 147.12(6) . . ?
O23 Eu1 O3 116.63(6) . . ?
O23 Eu1 O2 119.16(6) . . ?
O23 Eu1 O10 70.37(6) . . ?
O23 Eu1 O6 78.56(6) . . ?
O23 Eu1 O20 146.11(6) . . ?
O23 Eu1 O19 146.96(6) . . ?
O19 Eu1 O3 95.91(6) . . ?
O19 Eu1 O10 77.47(6) . . ?
O19 Eu1 O20 50.04(6) . . ?
O2 Ni2 Eu1 41.99(5) . . ?
O2 Ni2 O13 89.70(7) . . ?
O2 Ni2 O12 175.20(7) . . ?
O2 Ni2 O11 83.44(7) . . ?
O2 Ni2 O1 92.34(7) . . ?
O2 Ni2 O14 92.17(7) . . ?
O13 Ni2 Eu1 92.46(5) . . ?
O12 Ni2 Eu1 133.22(5) . . ?
O12 Ni2 O13 90.76(7) . . ?
O12 Ni2 O11 91.77(7) . . ?
O12 Ni2 O1 92.46(7) . . ?
O12 Ni2 O14 87.77(7) . . ?
O11 Ni2 Eu1 41.48(5) . . ?
O11 Ni2 O13 92.25(7) . . ?
O11 Ni2 O1 175.06(7) . . ?
O11 Ni2 O14 92.75(7) . . ?
O1 Ni2 Eu1 134.32(5) . . ?
O1 Ni2 O13 85.14(7) . . ?
O1 Ni2 O14 89.97(7) . . ?
O14 Ni2 Eu1 92.16(5) . . ?
O14 Ni2 O13 174.83(7) . . ?
O3 Ni3 Eu1 41.64(5) . . ?
O3 Ni3 O4 91.94(7) . . ?
O3 Ni3 O5 172.91(7) . . ?
O3 Ni3 O16 88.02(7) . . ?
O3 Ni3 O6 82.27(7) . . ?
O3 Ni3 O15 91.05(7) . . ?
O4 Ni3 Eu1 133.55(5) . . ?
O4 Ni3 O5 94.80(7) . . ?
O4 Ni3 O16 88.77(7) . . ?
O4 Ni3 O6 173.32(7) . . ?
O4 Ni3 O15 89.73(8) . . ?
O5 Ni3 Eu1 131.64(5) . . ?
O5 Ni3 O16 89.95(8) . . ?
O5 Ni3 O6 91.12(7) . . ?
O5 Ni3 O15 91.15(8) . . ?
O16 Ni3 Eu1 90.68(5) . . ?
O6 Ni3 Eu1 40.65(5) . . ?
O6 Ni3 O16 94.34(7) . . ?
O6 Ni3 O15 87.05(7) . . ?
O15 Ni3 Eu1 89.65(5) . . ?
O15 Ni3 O16 178.21(8) . . ?
O10 Ni4 Eu1 41.42(5) . . ?
O10 Ni4 O7 80.52(7) . . ?
O10 Ni4 O8 171.31(7) . . ?
O10 Ni4 O18 92.19(7) . . ?
O10 Ni4 O9 93.34(7) . . ?
O10 Ni4 O17 88.31(7) . . ?
O7 Ni4 Eu1 40.17(5) . . ?
O7 Ni4 O8 90.81(7) . . ?
O7 Ni4 O18 88.63(7) . . ?
O7 Ni4 O9 172.70(7) . . ?
O7 Ni4 O17 94.52(7) . . ?
O8 Ni4 Eu1 129.95(5) . . ?
O8 Ni4 O18 88.12(7) . . ?
O8 Ni4 O17 91.85(7) . . ?
O18 Ni4 Eu1 97.70(5) . . ?
O9 Ni4 Eu1 134.37(5) . . ?
O9 Ni4 O8 95.34(7) . . ?
O9 Ni4 O18 87.66(8) . . ?
O9 Ni4 O17 89.22(7) . . ?
O17 Ni4 Eu1 84.73(5) . . ?
O17 Ni4 O18 176.86(7) . . ?
Ni3 O3 Eu1 107.46(7) . . ?
C3 O3 Eu1 125.55(14) . . ?
C3 O3 Ni3 124.28(14) . . ?
Ni2 O2 Eu1 106.20(7) . . ?
C2 O2 Eu1 127.05(14) . . ?
C2 O2 Ni2 123.38(15) . . ?
Ni4 O10 Eu1 107.55(7) . . ?
C42 O10 Eu1 126.21(14) . . ?
C42 O10 Ni4 125.07(15) . . ?
Ni4 O7 Eu1 108.70(7) . . ?
C23 O7 Eu1 125.56(15) . . ?
C23 O7 Ni4 123.22(15) . . ?
Ni2 O13 H13A 109.5 . . ?
Ni2 O13 H13B 109.6 . . ?
H13A O13 H13B 104.3 . . ?
C52 O12 Ni2 124.65(16) . . ?
Ni2 O11 Eu1 106.51(7) . . ?
C43 O11 Eu1 126.41(14) . . ?
C43 O11 Ni2 122.57(15) . . ?
C32 O8 Ni4 122.15(16) . . ?
C12 O4 Ni3 124.27(16) . . ?
C31 O5 Ni3 123.26(16) . . ?
C11 O1 Ni2 124.05(16) . . ?
Ni4 O18 H18A 109.5 . . ?
Ni4 O18 H18B 109.8 . . ?
H18A O18 H18B 104.4 . . ?
Ni3 O16 H16A 111.8 . . ?
Ni3 O16 H16B 112.0 . . ?
H16A O16 H16B 104.5 . . ?
C51 O9 Ni4 124.04(16) . . ?
Ni3 O6 Eu1 107.97(7) . . ?
C22 O6 Eu1 124.38(14) . . ?
C22 O6 Ni3 121.24(15) . . ?
N2 O22 Eu1 96.54(14) . . ?
Ni4 O17 H17A 109.6 . . ?
Ni4 O17 H17B 109.5 . . ?
H17A O17 H17B 104.3 . . ?
Ni2 O14 H14A 109.6 . . ?
Ni2 O14 H14B 109.4 . . ?
H14A O14 H14B 104.5 . . ?
N1 O20 Eu1 96.00(14) . . ?
N2 O23 Eu1 96.37(14) . . ?
Ni3 O15 H15A 123.8 . . ?
Ni3 O15 H15B 120.5 . . ?
H15A O15 H15B 104.5 . . ?
N1 O19 Eu1 97.58(15) . . ?
O26 N3 O27 119.2(2) . . ?
O25 N3 O26 120.8(2) . . ?
O25 N3 O27 119.9(2) . . ?
O20 N1 O19 116.3(2) . . ?
O21 N1 O20 121.7(2) . . ?
O21 N1 O19 122.0(2) . . ?
O7 C23 C24 125.6(2) . . ?
O7 C23 C22 114.3(2) . . ?
C24 C23 C22 120.0(2) . . ?
C23 C24 C32 121.4(2) . . ?
C23 C24 C25 120.1(2) . . ?
C32 C24 C25 118.1(2) . . ?
O3 C3 C2 113.8(2) . . ?
O3 C3 C4 126.1(2) . . ?
C4 C3 C2 120.2(2) . . ?
O23 N2 O22 115.4(2) . . ?
O24 N2 O22 122.0(2) . . ?
O24 N2 O23 122.5(2) . . ?
O10 C42 C43 112.7(2) . . ?
O10 C42 C41 126.1(2) . . ?
C41 C42 C43 121.1(2) . . ?
O6 C22 C23 114.2(2) . . ?
O6 C22 C21 125.8(2) . . ?
C21 C22 C23 120.0(2) . . ?
O2 C2 C3 113.6(2) . . ?
O2 C2 C1 126.2(2) . . ?
C1 C2 C3 120.2(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.7(2) . . ?
O11 C43 C42 114.3(2) . . ?
O11 C43 C44 126.0(2) . . ?
C44 C43 C42 119.7(2) . . ?
C22 C21 C30 120.2(2) . . ?
C22 C21 C31 121.6(2) . . ?
C31 C21 C30 118.2(2) . . ?
O8 C32 C24 128.5(2) . . ?
O8 C32 H32 115.7 . . ?
C24 C32 H32 115.7 . . ?
C30 C25 C24 119.7(2) . . ?
C26 C25 C24 121.6(2) . . ?
C26 C25 C30 118.7(2) . . ?
C42 C41 C51 122.6(2) . . ?
C42 C41 C50 119.4(2) . . ?
C51 C41 C50 117.5(2) . . ?
C9 C10 C1 121.5(2) . . ?
C9 C10 C5 118.8(2) . . ?
C5 C10 C1 119.6(2) . . ?
O9 C51 C41 128.4(2) . . ?
O9 C51 H51 115.8 . . ?
C41 C51 H51 115.8 . . ?
C25 C30 C21 119.4(2) . . ?
C25 C30 C29 118.4(2) . . ?
C29 C30 C21 122.2(2) . . ?
O5 C31 C21 128.7(2) . . ?
O5 C31 H31 115.6 . . ?
C21 C31 H31 115.6 . . ?
C2 C1 C10 120.1(2) . . ?
C2 C1 C11 122.3(2) . . ?
C11 C1 C10 117.6(2) . . ?
O12 C52 H52 116.1 . . ?
O12 C52 C44 127.8(2) . . ?
C44 C52 H52 116.1 . . ?
C10 C5 C4 119.5(2) . . ?
C6 C5 C10 117.7(2) . . ?
C6 C5 C4 122.7(2) . . ?
C50 C45 C44 120.4(2) . . ?
C46 C45 C44 121.3(2) . . ?
C46 C45 C50 118.3(2) . . ?
C43 C44 C52 121.8(2) . . ?
C43 C44 C45 119.7(2) . . ?
C52 C44 C45 118.4(2) . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 C12 121.7(2) . . ?
C12 C4 C5 118.1(2) . . ?
C45 C50 C41 119.5(2) . . ?
C49 C50 C41 122.1(2) . . ?
C49 C50 C45 118.3(2) . . ?
O4 C12 C4 128.2(2) . . ?
O4 C12 H12 115.9 . . ?
C4 C12 H12 115.9 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.2 . . ?
O1 C11 C1 128.0(2) . . ?
O1 C11 H11 116.0 . . ?
C1 C11 H11 116.0 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.4(2) . . ?
C28 C29 H29 119.3 . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(2) . . ?
C47 C46 H46 119.2 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7 119.8 . . ?
C50 C49 H49 119.1 . . ?
C48 C49 C50 121.8(2) . . ?
C48 C49 H49 119.1 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.3(2) . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.6(2) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C60 O28 H28A 109.5 . . ?
O28 C60 H60A 109.5 . . ?
O28 C60 H60B 109.5 . . ?
O28 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O29 H29A 113.3 2_655 . ?
C61 O29 H29A 110.8 . . ?
C61 O29 C61 13(2) . 2_655 ?
O29 C61 H61A 109.5 . . ?
O29 C61 H61A 119(5) . 2_655 ?
O29 C61 H61B 109.5 . . ?
O29 C61 H61B 94(4) . 2_655 ?
O29 C61 H61C 116(2) . 2_655 ?
O29 C61 H61C 109.5 . . ?
H61A C61 H61A 130.1 . 2_655 ?
H61A C61 H61B 135.1 2_655 2_655 ?
H61A C61 H61B 43.5 . 2_655 ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 48.0 . 2_655 ?
H61A C61 H61C 109.5 . . ?
H61A C61 H61C 98.2 2_655 2_655 ?
H61B C61 H61A 45.6 . 2_655 ?
H61B C61 H61B 150.3 . 2_655 ?
H61B C61 H61C 62.4 . 2_655 ?
H61B C61 H61C 109.5 . . ?
H61C C61 H61A 64.2 . 2_655 ?
H61C C61 H61B 91.4 2_655 2_655 ?
H61C C61 H61B 77.5 . 2_655 ?
H61C C61 H61C 133.6 . 2_655 ?

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
Eu1 O3 C3 C2 -4.5(3) . . . . ?
Eu1 O3 C3 C4 175.64(18) . . . . ?
Eu1 O2 C2 C3 7.3(3) . . . . ?
Eu1 O2 C2 C1 -172.38(18) . . . . ?
Eu1 O10 C42 C43 -2.8(3) . . . . ?
Eu1 O10 C42 C41 174.49(17) . . . . ?
Eu1 O7 C23 C24 177.73(18) . . . . ?
Eu1 O7 C23 C22 -6.3(3) . . . . ?
Eu1 O11 C43 C42 4.8(3) . . . . ?
Eu1 O11 C43 C44 -173.90(17) . . . . ?
Eu1 O6 C22 C23 0.0(3) . . . . ?
Eu1 O6 C22 C21 177.83(18) . . . . ?
Eu1 O22 N2 O23 5.2(2) . . . . ?
Eu1 O22 N2 O24 -174.6(2) . . . . ?
Eu1 O20 N1 O19 -2.3(2) . . . . ?
Eu1 O20 N1 O21 177.1(2) . . . . ?
Eu1 O23 N2 O22 -5.2(2) . . . . ?
Eu1 O23 N2 O24 174.6(2) . . . . ?
Eu1 O19 N1 O20 2.4(2) . . . . ?
Eu1 O19 N1 O21 -177.0(2) . . . . ?
Ni2 O2 C2 C3 163.63(15) . . . . ?
Ni2 O2 C2 C1 -16.0(3) . . . . ?
Ni2 O12 C52 C44 -0.2(4) . . . . ?
Ni2 O11 C43 C42 157.70(16) . . . . ?
Ni2 O11 C43 C44 -21.0(3) . . . . ?
Ni2 O1 C11 C1 0.1(4) . . . . ?
Ni3 O3 C3 C2 -163.42(15) . . . . ?
Ni3 O3 C3 C4 16.7(3) . . . . ?
Ni3 O4 C12 C4 0.4(4) . . . . ?
Ni3 O5 C31 C21 -3.5(4) . . . . ?
Ni3 O6 C22 C23 -148.44(16) . . . . ?
Ni3 O6 C22 C21 29.4(3) . . . . ?
Ni4 O10 C42 C43 -168.89(15) . . . . ?
Ni4 O10 C42 C41 8.4(3) . . . . ?
Ni4 O7 C23 C24 17.8(3) . . . . ?
Ni4 O7 C23 C22 -166.20(15) . . . . ?
Ni4 O8 C32 C24 -6.1(4) . . . . ?
Ni4 O9 C51 C41 -1.9(4) . . . . ?
O3 C3 C2 O2 -1.6(3) . . . . ?
O3 C3 C2 C1 178.1(2) . . . . ?
O3 C3 C4 C5 -177.5(2) . . . . ?
O3 C3 C4 C12 0.9(4) . . . . ?
O2 C2 C1 C10 177.4(2) . . . . ?
O2 C2 C1 C11 -2.6(4) . . . . ?
O10 C42 C43 O11 -1.2(3) . . . . ?
O10 C42 C43 C44 177.6(2) . . . . ?
O10 C42 C41 C51 -7.7(4) . . . . ?
O10 C42 C41 C50 -179.9(2) . . . . ?
O7 C23 C24 C32 9.1(4) . . . . ?
O7 C23 C24 C25 -178.7(2) . . . . ?
O7 C23 C22 O6 3.8(3) . . . . ?
O7 C23 C22 C21 -174.2(2) . . . . ?
O12 C52 C44 C43 12.5(4) . . . . ?
O12 C52 C44 C45 -167.6(3) . . . . ?
O11 C43 C44 C52 -0.3(4) . . . . ?
O11 C43 C44 C45 179.8(2) . . . . ?
O6 C22 C21 C30 174.8(2) . . . . ?
O6 C22 C21 C31 -5.8(4) . . . . ?
C23 C24 C32 O8 -15.8(4) . . . . ?
C23 C24 C25 C30 -7.6(4) . . . . ?
C23 C24 C25 C26 171.8(2) . . . . ?
C23 C22 C21 C30 -7.5(4) . . . . ?
C23 C22 C21 C31 171.9(2) . . . . ?
C24 C23 C22 O6 -180.0(2) . . . . ?
C24 C23 C22 C21 2.1(4) . . . . ?
C24 C25 C30 C21 2.2(3) . . . . ?
C24 C25 C30 C29 -177.3(2) . . . . ?
C24 C25 C26 C27 177.1(2) . . . . ?
C3 C2 C1 C10 -2.2(3) . . . . ?
C3 C2 C1 C11 177.8(2) . . . . ?
C3 C4 C12 O4 -10.4(4) . . . . ?
C42 C43 C44 C52 -178.9(2) . . . . ?
C42 C43 C44 C45 1.2(3) . . . . ?
C42 C41 C51 O9 4.2(4) . . . . ?
C42 C41 C50 C45 4.1(3) . . . . ?
C42 C41 C50 C49 -178.4(2) . . . . ?
C22 C23 C24 C32 -166.7(2) . . . . ?
C22 C23 C24 C25 5.5(4) . . . . ?
C22 C21 C30 C25 5.4(4) . . . . ?
C22 C21 C30 C29 -175.1(2) . . . . ?
C22 C21 C31 O5 -9.1(5) . . . . ?
C2 C3 C4 C5 2.6(4) . . . . ?
C2 C3 C4 C12 -179.0(2) . . . . ?
C2 C1 C11 O1 11.7(4) . . . . ?
C9 C10 C1 C2 -169.6(2) . . . . ?
C9 C10 C1 C11 10.4(4) . . . . ?
C9 C10 C5 C4 170.3(2) . . . . ?
C9 C10 C5 C6 -5.9(4) . . . . ?
C9 C8 C7 C6 -3.7(5) . . . . ?
C43 C42 C41 C51 169.4(2) . . . . ?
C43 C42 C41 C50 -2.8(3) . . . . ?
C21 C30 C29 C28 179.7(2) . . . . ?
C32 C24 C25 C30 164.8(2) . . . . ?
C32 C24 C25 C26 -15.8(4) . . . . ?
C25 C24 C32 O8 171.9(2) . . . . ?
C25 C30 C29 C28 -0.8(4) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C41 C42 C43 O11 -178.6(2) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C41 C50 C49 C48 -174.4(3) . . . . ?
C10 C9 C8 C7 1.7(4) . . . . ?
C10 C1 C11 O1 -168.3(3) . . . . ?
C10 C5 C4 C3 1.1(4) . . . . ?
C10 C5 C4 C12 -177.4(2) . . . . ?
C10 C5 C6 C7 4.2(4) . . . . ?
C51 C41 C50 C45 -168.5(2) . . . . ?
C51 C41 C50 C49 9.1(4) . . . . ?
C30 C21 C31 O5 170.3(3) . . . . ?
C30 C25 C26 C27 -3.5(4) . . . . ?
C30 C29 C28 C27 -1.6(4) . . . . ?
C31 C21 C30 C25 -174.1(2) . . . . ?
C31 C21 C30 C29 5.4(4) . . . . ?
C1 C10 C5 C4 -5.2(3) . . . . ?
C1 C10 C5 C6 178.5(2) . . . . ?
C5 C10 C1 C2 5.8(4) . . . . ?
C5 C10 C1 C11 -174.2(2) . . . . ?
C5 C4 C12 O4 168.0(3) . . . . ?
C45 C50 C49 C48 3.2(4) . . . . ?
C45 C46 C47 C48 1.6(4) . . . . ?
C44 C45 C50 C41 -2.7(3) . . . . ?
C44 C45 C50 C49 179.6(2) . . . . ?
C44 C45 C46 C47 178.0(2) . . . . ?
C4 C3 C2 O2 178.3(2) . . . . ?
C4 C3 C2 C1 -2.0(4) . . . . ?
C4 C5 C6 C7 -172.0(3) . . . . ?
C50 C41 C51 O9 176.5(2) . . . . ?
C50 C45 C44 C43 0.1(3) . . . . ?
C50 C45 C44 C52 -179.8(2) . . . . ?
C50 C45 C46 C47 0.6(4) . . . . ?
C50 C49 C48 C47 -1.0(4) . . . . ?
C26 C25 C30 C21 -177.2(2) . . . . ?
C26 C25 C30 C29 3.3(4) . . . . ?
C29 C28 C27 C26 1.5(4) . . . . ?
C8 C9 C10 C1 178.7(3) . . . . ?
C8 C9 C10 C5 3.2(4) . . . . ?
C8 C7 C6 C5 0.7(5) . . . . ?
C46 C45 C44 C43 -177.3(2) . . . . ?
C46 C45 C44 C52 2.8(4) . . . . ?
C46 C45 C50 C41 174.8(2) . . . . ?
C46 C45 C50 C49 -2.9(4) . . . . ?
C46 C47 C48 C49 -1.4(4) . . . . ?
C6 C5 C4 C3 177.2(2) . . . . ?
C6 C5 C4 C12 -1.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ni3gd
_database_code_depnum_ccdc_archive 'CCDC 2116399'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Gd N2 Ni3 O24, 3(C H4 O), N O3'
_chemical_formula_sum            'C45 H54 Gd N3 Ni3 O30'
_chemical_formula_weight         1450.29
_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 0.0181 0.0091 '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 -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0721(10)
_cell_length_b                   18.7861(11)
_cell_length_c                   17.1302(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.716(3)
_cell_angle_gamma                90
_cell_volume                     5261.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      75.32
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.431
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    10.111
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.3595
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.4768.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            143215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         3.221
_diffrn_ambient_temperature      100.00
_diffrn_detector                 
'PHOTON III M28 Charge-Integrating Pixel Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Venture
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios Optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker IuS DIAMOND'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9335
_reflns_number_total             9641
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.000187(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         9641
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.030
_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)+(0.0325P)²+4.7402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O18-H18
 0.87 with sigma of 0.01
 O13-H13
 0.87 with sigma of 0.01
 O15-H15
 0.87 with sigma of 0.01
 O14-H14
 0.87 with sigma of 0.01
 O16-H16
 0.87 with sigma of 0.01
 Ni3-H16
 2.683098 with sigma of 0.02
 Ni4-H18
 2.693431 with sigma of 0.02
 C65-H18
 1.90243 with sigma of 0.02
 Ni3-H15
 2.622281 with sigma of 0.02
 C63-H16
 1.907772 with sigma of 0.02
 C60-H13
 1.906241 with sigma of 0.02
 Ni2-H13
 2.752081 with sigma of 0.02
 C62-H15
 1.912613 with sigma of 0.02
 C61-H14
 1.911506 with sigma of 0.02
 Ni2-H14
 2.702829 with sigma of 0.02
 N3B-O26B \\sim N3B-O27B \\sim N3B-O25B
 with sigma of 0.02
 O26B-O27B \\sim O27B-O25B \\sim O25B-O26B
 with sigma of 0.04
3. Restrained planarity
 N3B, O26B, O27B, O25B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N3B \\sim O26B \\sim O27B \\sim O25B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N3A) \\sim Ueq, Uanis(O27A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 N3B, O26B, O27B, O25B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N3B(0.65) O26B(0.65) O27B(0.65) O25B(0.65) O25A(0.35) N3A(0.35)
 O27A(0.35) O26A(0.35)
7.a Free rotating group:
 N3B(O26B,O27B,O25B)
7.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C8(H8), C31(H31), C7(H7), C11(H11), C9(H9), C32(H32), C28(H28),
 C29(H29), C6(H6), C12(H12), C47(H47), C26(H26), C48(H48), C46(H46), C27(H27),
 C51(H51), C49(H49)
7.c Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C67(H67A,H67B,
 H67C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C68(H68A,
 H68B,H68C), C66(H66A,H66B,H66C)
7.d Idealised tetrahedral OH refined as rotating group:
 O17(H17), O29(H29A), O30(H30), O28(H28A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.43908(2) 0.23808(2) 0.71508(2) 0.01739(5) Uani 1 1 d . . . . .
Ni2 Ni 0.48720(2) 0.30548(2) 0.92161(2) 0.01827(9) Uani 1 1 d D . . . .
Ni4 Ni 0.51308(2) 0.32883(2) 0.56329(2) 0.01922(9) Uani 1 1 d D . . . .
Ni3 Ni 0.30750(2) 0.08132(2) 0.66132(2) 0.02001(9) Uani 1 1 d D . . . .
O11 O 0.47495(9) 0.34334(8) 0.81004(9) 0.0183(3) Uani 1 1 d . . . . .
O3 O 0.38577(10) 0.12382(8) 0.75855(9) 0.0200(3) Uani 1 1 d . . . . .
O6 O 0.35067(9) 0.15986(8) 0.60782(9) 0.0197(3) Uani 1 1 d . . . . .
O2 O 0.46275(9) 0.21292(8) 0.86296(9) 0.0186(3) Uani 1 1 d . . . . .
O12 O 0.51238(10) 0.40346(9) 0.96871(9) 0.0229(3) Uani 1 1 d . . . . .
O10 O 0.50245(10) 0.34730(8) 0.67302(9) 0.0199(3) Uani 1 1 d . . . . .
O8 O 0.51782(10) 0.30053(9) 0.45284(9) 0.0245(4) Uani 1 1 d . . . . .
O13 O 0.61356(10) 0.29633(9) 0.93196(10) 0.0237(3) Uani 1 1 d D . . . .
H13 H 0.6257(12) 0.2792(14) 0.8882(8) 0.035 Uiso 1 1 d D U . . .
O7 O 0.44774(10) 0.24494(8) 0.57211(10) 0.0201(3) Uani 1 1 d . . . . .
O9 O 0.58110(10) 0.41611(9) 0.56931(10) 0.0247(4) Uani 1 1 d . . . . .
O5 O 0.22627(10) 0.05579(9) 0.55352(9) 0.0243(3) Uani 1 1 d . . . . .
O14 O 0.36677(10) 0.32196(9) 0.91756(10) 0.0250(4) Uani 1 1 d D . . . .
H14 H 0.3303(9) 0.2877(8) 0.9028(17) 0.038 Uiso 1 1 d D U . . .
O1 O 0.50390(11) 0.25815(9) 1.02829(10) 0.0259(4) Uani 1 1 d . . . . .
O22 O 0.30940(11) 0.26096(8) 0.74569(10) 0.0229(4) Uani 1 1 d . . . . .
O19 O 0.58924(11) 0.23944(9) 0.78132(10) 0.0271(4) Uani 1 1 d . . . . .
O18 O 0.41214(10) 0.39352(9) 0.50607(10) 0.0272(4) Uani 1 1 d D . . . .
H18 H 0.4062(11) 0.4329(9) 0.5326(14) 0.041 Uiso 1 1 d D U . . .
O15 O 0.38616(11) 0.00479(10) 0.63441(11) 0.0317(4) Uani 1 1 d D . . . .
H15 H 0.3884(14) -0.0347(9) 0.6634(16) 0.048 Uiso 1 1 d D U . . .
O4 O 0.27558(11) 0.00529(9) 0.72578(10) 0.0271(4) Uani 1 1 d . . . . .
O16 O 0.21512(10) 0.14514(9) 0.68345(11) 0.0280(4) Uani 1 1 d D . . . .
H16 H 0.2278(11) 0.1782(11) 0.7204(14) 0.042 Uiso 1 1 d D U . . .
O17 O 0.61613(10) 0.26669(9) 0.61285(11) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.622747 0.237278 0.578358 0.039 Uiso 1 1 calc R U . . .
O23 O 0.32779(11) 0.32499(9) 0.64843(10) 0.0290(4) Uani 1 1 d . . . . .
O24 O 0.21083(11) 0.32910(10) 0.67627(11) 0.0323(4) Uani 1 1 d . . . . .
O20 O 0.54313(11) 0.14438(10) 0.71505(11) 0.0322(4) Uani 1 1 d . . . . .
N2 N 0.28016(12) 0.30626(10) 0.68914(12) 0.0223(4) Uani 1 1 d . . . . .
O21 O 0.67260(12) 0.15138(12) 0.78141(13) 0.0432(5) Uani 1 1 d . . . . .
N1 N 0.60421(13) 0.17688(11) 0.76008(12) 0.0281(5) Uani 1 1 d . . . . .
O29 O 0.25157(14) 0.21534(12) 0.88845(14) 0.0449(5) Uani 1 1 d . . . . .
H29A H 0.207508 0.234090 0.861246 0.067 Uiso 1 1 calc R U . . .
O30 O 0.39470(16) 0.51964(11) 0.56680(12) 0.0487(6) Uani 1 1 d . . . . .
H30 H 0.397135 0.552709 0.534566 0.073 Uiso 1 1 calc R U . . .
C1 C 0.45262(14) 0.14220(12) 0.97714(13) 0.0195(5) Uani 1 1 d . . . . .
O28 O 0.62971(15) 0.16039(11) 0.51586(12) 0.0482(5) Uani 1 1 d . . . . .
H28A H 0.636748 0.160661 0.469309 0.072 Uiso 1 1 calc R U . . .
C43 C 0.50893(13) 0.40222(12) 0.79565(13) 0.0179(4) Uani 1 1 d . . . . .
C4 C 0.35843(14) 0.04476(12) 0.85827(13) 0.0199(5) Uani 1 1 d . . . . .
C42 C 0.52469(13) 0.40423(12) 0.71604(13) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.43900(13) 0.15605(11) 0.89429(13) 0.0176(4) Uani 1 1 d . . . . .
C22 C 0.35420(14) 0.15386(12) 0.53288(13) 0.0183(4) Uani 1 1 d . . . . .
C23 C 0.41101(14) 0.20313(12) 0.51212(13) 0.0189(5) Uani 1 1 d . . . . .
C5 C 0.37884(14) 0.02665(12) 0.94485(14) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.39299(13) 0.10531(12) 0.83346(13) 0.0188(4) Uani 1 1 d . . . . .
C44 C 0.53351(13) 0.45931(12) 0.84957(13) 0.0187(4) Uani 1 1 d . . . . .
C52 C 0.53426(14) 0.45420(13) 0.93362(14) 0.0222(5) Uani 1 1 d . . . . .
H52 H 0.554025 0.494834 0.966374 0.027 Uiso 1 1 calc R U . . .
C25 C 0.37653(14) 0.15128(12) 0.37333(13) 0.0210(5) Uani 1 1 d . . . . .
C45 C 0.56402(14) 0.52528(12) 0.82283(13) 0.0194(5) Uani 1 1 d . . . . .
C10 C 0.42809(14) 0.07369(12) 1.00323(13) 0.0187(4) Uani 1 1 d . . . . .
C8 C 0.42774(15) -0.01079(13) 1.11063(14) 0.0258(5) Uani 1 1 d . . . . .
H8 H 0.445016 -0.023791 1.166578 0.031 Uiso 1 1 calc R U . . .
C24 C 0.42149(14) 0.20303(12) 0.43411(13) 0.0206(5) Uani 1 1 d . . . . .
C50 C 0.57986(14) 0.52674(12) 0.74603(14) 0.0211(5) Uani 1 1 d . . . . .
C30 C 0.32072(14) 0.10431(12) 0.39339(13) 0.0215(5) Uani 1 1 d . . . . .
C63 C 0.13180(15) 0.12479(14) 0.67285(16) 0.0302(5) Uani 1 1 d D . . . .
H63A H 0.105245 0.114765 0.615140 0.045 Uiso 1 1 calc R U . . .
H63B H 0.102880 0.163633 0.690950 0.045 Uiso 1 1 calc R U . . .
H63C H 0.130293 0.082064 0.705205 0.045 Uiso 1 1 calc R U . . .
C41 C 0.56408(14) 0.46334(12) 0.69432(13) 0.0203(5) Uani 1 1 d . . . . .
C31 C 0.23966(15) 0.06867(13) 0.48765(14) 0.0241(5) Uani 1 1 d . . . . .
H31 H 0.200816 0.050452 0.440438 0.029 Uiso 1 1 calc R U . . .
C7 C 0.37671(16) -0.05552(13) 1.05387(15) 0.0268(5) Uani 1 1 d . . . . .
H7 H 0.357536 -0.098467 1.071226 0.032 Uiso 1 1 calc R U . . .
C11 C 0.48664(16) 0.19505(13) 1.03851(14) 0.0261(5) Uani 1 1 d . . . . .
H11 H 0.497191 0.179928 1.093486 0.031 Uiso 1 1 calc R U . . .
C9 C 0.45321(15) 0.05229(13) 1.08574(14) 0.0230(5) Uani 1 1 d . . . . .
H9 H 0.488628 0.082343 1.124986 0.028 Uiso 1 1 calc R U . . .
C32 C 0.47818(16) 0.25081(13) 0.41206(15) 0.0242(5) Uani 1 1 d . . . . .
H32 H 0.486067 0.243260 0.360003 0.029 Uiso 1 1 calc R U . . .
C21 C 0.30724(14) 0.10807(12) 0.47377(13) 0.0203(5) Uani 1 1 d . . . . .
C28 C 0.29642(16) 0.04661(14) 0.26169(14) 0.0286(5) Uani 1 1 d . . . . .
H28 H 0.270673 0.010260 0.224610 0.034 Uiso 1 1 calc R U . . .
C29 C 0.28189(15) 0.05179(13) 0.33622(14) 0.0266(5) Uani 1 1 d . . . . .
H29 H 0.245010 0.019439 0.349671 0.032 Uiso 1 1 calc R U . . .
C6 C 0.35385(15) -0.03791(13) 0.97274(14) 0.0253(5) Uani 1 1 d . . . . .
H6 H 0.320405 -0.069861 0.934367 0.030 Uiso 1 1 calc R U . . .
C12 C 0.30197(16) -0.00023(13) 0.80097(15) 0.0278(5) Uani 1 1 d . . . . .
H12 H 0.281992 -0.039863 0.823921 0.033 Uiso 1 1 calc R U . . .
C47 C 0.60392(16) 0.64982(13) 0.84378(15) 0.0288(5) Uani 1 1 d . . . . .
H47 H 0.611907 0.691358 0.876758 0.035 Uiso 1 1 calc R U . . .
C26 C 0.38793(15) 0.14596(14) 0.29505(14) 0.0245(5) Uani 1 1 d . . . . .
H26 H 0.423409 0.178592 0.279766 0.029 Uiso 1 1 calc R U . . .
C48 C 0.62068(16) 0.65077(13) 0.76864(15) 0.0297(6) Uani 1 1 d . . . . .
H48 H 0.641313 0.692797 0.750814 0.036 Uiso 1 1 calc R U . . .
C60 C 0.66818(17) 0.25772(13) 0.99742(17) 0.0292(6) Uani 1 1 d D . . . .
H60A H 0.721727 0.253624 0.987466 0.044 Uiso 1 1 calc R U . . .
H60B H 0.646036 0.210053 1.000765 0.044 Uiso 1 1 calc R U . . .
H60C H 0.674141 0.283051 1.048812 0.044 Uiso 1 1 calc R U . . .
C46 C 0.57575(15) 0.58816(13) 0.86953(14) 0.0248(5) Uani 1 1 d . . . . .
H46 H 0.563832 0.587952 0.920393 0.030 Uiso 1 1 calc R U . . .
C27 C 0.34884(15) 0.09461(14) 0.24050(15) 0.0285(5) Uani 1 1 d . . . . .
H27 H 0.357652 0.091923 0.188290 0.034 Uiso 1 1 calc R U . . .
C51 C 0.59206(15) 0.46275(13) 0.62343(14) 0.0240(5) Uani 1 1 d . . . . .
H51 H 0.623025 0.503025 0.616474 0.029 Uiso 1 1 calc R U . . .
C61 C 0.32496(16) 0.38579(13) 0.88212(16) 0.0297(5) Uani 1 1 d D . . . .
H61A H 0.344186 0.400344 0.835846 0.045 Uiso 1 1 calc R U . . .
H61B H 0.336245 0.423761 0.923072 0.045 Uiso 1 1 calc R U . . .
H61C H 0.265965 0.376773 0.863274 0.045 Uiso 1 1 calc R U . . .
C49 C 0.60736(16) 0.59112(13) 0.72069(15) 0.0269(5) Uani 1 1 d . . . . .
H49 H 0.616934 0.593167 0.668785 0.032 Uiso 1 1 calc R U . . .
C67 C 0.24548(19) 0.19603(17) 0.96736(19) 0.0434(7) Uani 1 1 d . . . . .
H67A H 0.188017 0.187594 0.964266 0.065 Uiso 1 1 calc R U . . .
H67B H 0.267096 0.234703 1.005939 0.065 Uiso 1 1 calc R U . . .
H67C H 0.277152 0.152590 0.985878 0.065 Uiso 1 1 calc R U . . .
C64 C 0.69352(16) 0.29369(15) 0.65893(17) 0.0331(6) Uani 1 1 d . . . . .
H64A H 0.715133 0.325362 0.624620 0.050 Uiso 1 1 calc R U . . .
H64B H 0.731515 0.254029 0.677932 0.050 Uiso 1 1 calc R U . . .
H64C H 0.687192 0.320274 0.705970 0.050 Uiso 1 1 calc R U . . .
C62 C 0.46554(17) 0.00888(16) 0.62123(18) 0.0390(6) Uani 1 1 d D . . . .
H62A H 0.467979 0.050852 0.588026 0.059 Uiso 1 1 calc R U . . .
H62B H 0.475124 -0.034071 0.592829 0.059 Uiso 1 1 calc R U . . .
H62C H 0.507584 0.012658 0.673838 0.059 Uiso 1 1 calc R U . . .
C65 C 0.33065(16) 0.37013(15) 0.46772(16) 0.0310(6) Uani 1 1 d D . . . .
H65A H 0.331678 0.331420 0.429675 0.047 Uiso 1 1 calc R U . . .
H65B H 0.298369 0.409871 0.437873 0.047 Uiso 1 1 calc R U . . .
H65C H 0.305924 0.353033 0.509250 0.047 Uiso 1 1 calc R U . . .
C68 C 0.3763(2) 0.54821(19) 0.63568(17) 0.0459(8) Uani 1 1 d . . . . .
H68A H 0.320171 0.566546 0.619590 0.069 Uiso 1 1 calc R U . . .
H68B H 0.414368 0.587013 0.658426 0.069 Uiso 1 1 calc R U . . .
H68C H 0.381517 0.510886 0.676837 0.069 Uiso 1 1 calc R U . . .
C66 C 0.6646(2) 0.09866(17) 0.55760(19) 0.0499(8) Uani 1 1 d . . . . .
H66A H 0.637270 0.056662 0.528051 0.075 Uiso 1 1 calc R U . . .
H66B H 0.657919 0.099092 0.612545 0.075 Uiso 1 1 calc R U . . .
H66C H 0.722937 0.097078 0.561387 0.075 Uiso 1 1 calc R U . . .
N3B N 0.58785(11) 0.16866(10) 0.28483(11) 0.0200(11) Uani 0.65 1 d DG U P A 1
O26B O 0.5772(2) 0.10617(10) 0.25846(17) 0.0325(8) Uani 0.65 1 d DG U P A 1
O27B O 0.55353(16) 0.21876(11) 0.24103(14) 0.0304(6) Uani 0.65 1 d DG U P A 1
O25B O 0.63287(17) 0.18059(15) 0.35532(12) 0.0334(7) Uani 0.65 1 d DG U P A 1
O25A O 0.6325(6) 0.1370(5) 0.3643(5) 0.063(2) Uani 0.35 1 d . . P B 2
N3A N 0.6022(8) 0.1653(7) 0.3087(9) 0.043(2) Uani 0.35 1 d . U P B 2
O27A O 0.5627(8) 0.1399(8) 0.2408(7) 0.097(4) Uani 0.35 1 d . U P B 2
O26A O 0.6086(5) 0.2375(4) 0.2981(5) 0.066(2) Uani 0.35 1 d . . 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 O11 2.5215(15) . ?
Gd1 O3 2.5259(15) . ?
Gd1 O6 2.4937(15) . ?
Gd1 O2 2.4930(14) . ?
Gd1 O10 2.5194(15) . ?
Gd1 O7 2.4989(16) . ?
Gd1 O22 2.4554(17) . ?
Gd1 O19 2.4872(19) . ?
Gd1 O23 2.5163(17) . ?
Gd1 O20 2.5010(18) . ?
Gd1 N2 2.916(2) . ?
Gd1 N1 2.935(2) . ?
Ni2 O11 1.9932(15) . ?
Ni2 O2 1.9914(16) . ?
Ni2 O12 2.0061(16) . ?
Ni2 O13 2.1200(17) . ?
Ni2 O14 2.0606(17) . ?
Ni2 O1 1.9777(17) . ?
Ni4 O10 1.9705(15) . ?
Ni4 O8 1.9893(16) . ?
Ni4 O7 1.9616(16) . ?
Ni4 O9 1.9946(17) . ?
Ni4 O18 2.1060(17) . ?
Ni4 O17 2.0783(18) . ?
Ni3 O3 1.9791(15) . ?
Ni3 O6 1.9871(16) . ?
Ni3 O5 2.0225(16) . ?
Ni3 O15 2.1068(18) . ?
Ni3 O4 1.9755(17) . ?
Ni3 O16 2.1006(18) . ?
O11 C43 1.305(3) . ?
O3 C3 1.301(3) . ?
O6 C22 1.307(3) . ?
O2 C2 1.311(3) . ?
O12 C52 1.240(3) . ?
O10 C42 1.292(3) . ?
O8 C32 1.244(3) . ?
O13 H13 0.894(9) . ?
O13 C60 1.432(3) . ?
O7 C23 1.302(3) . ?
O9 C51 1.250(3) . ?
O5 C31 1.238(3) . ?
O14 H14 0.882(9) . ?
O14 C61 1.438(3) . ?
O1 C11 1.246(3) . ?
O22 N2 1.278(3) . ?
O19 N1 1.278(3) . ?
O18 H18 0.889(9) . ?
O18 C65 1.426(3) . ?
O15 H15 0.888(9) . ?
O15 C62 1.439(3) . ?
O4 C12 1.241(3) . ?
O16 H16 0.869(9) . ?
O16 C63 1.433(3) . ?
O17 H17 0.8400 . ?
O17 C64 1.423(3) . ?
O23 N2 1.264(3) . ?
O24 N2 1.218(3) . ?
O20 N1 1.262(3) . ?
O21 N1 1.217(3) . ?
O29 H29A 0.8400 . ?
O29 C67 1.432(4) . ?
O30 H30 0.8400 . ?
O30 C68 1.412(3) . ?
C1 C2 1.395(3) . ?
C1 C10 1.463(3) . ?
C1 C11 1.441(3) . ?
O28 H28A 0.8400 . ?
O28 C66 1.402(4) . ?
C43 C42 1.465(3) . ?
C43 C44 1.399(3) . ?
C4 C5 1.463(3) . ?
C4 C3 1.402(3) . ?
C4 C12 1.436(3) . ?
C42 C41 1.403(3) . ?
C2 C3 1.463(3) . ?
C22 C23 1.457(3) . ?
C22 C21 1.393(3) . ?
C23 C24 1.398(3) . ?
C5 C10 1.416(3) . ?
C5 C6 1.414(3) . ?
C44 C52 1.439(3) . ?
C44 C45 1.468(3) . ?
C52 H52 0.9500 . ?
C25 C24 1.469(3) . ?
C25 C30 1.412(3) . ?
C25 C26 1.413(3) . ?
C45 C50 1.417(3) . ?
C45 C46 1.408(3) . ?
C10 C9 1.412(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.387(4) . ?
C8 C9 1.372(3) . ?
C24 C32 1.448(3) . ?
C50 C41 1.462(3) . ?
C50 C49 1.410(3) . ?
C30 C21 1.461(3) . ?
C30 C29 1.414(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C41 C51 1.427(3) . ?
C31 H31 0.9500 . ?
C31 C21 1.447(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.372(3) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C32 H32 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.372(3) . ?
C28 C27 1.390(4) . ?
C29 H29 0.9500 . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.397(4) . ?
C47 C46 1.375(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.369(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C46 H46 0.9500 . ?
C27 H27 0.9500 . ?
C51 H51 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C49 H49 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N3B O26B 1.2522 . ?
N3B O27B 1.2406 . ?
N3B O25B 1.2511 . ?
O25A N3A 1.084(14) . ?
N3A O27A 1.258(16) . ?
N3A O26A 1.377(14) . ?

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
O11 Gd1 O3 121.16(5) . . ?
O11 Gd1 N2 78.26(5) . . ?
O11 Gd1 N1 95.80(6) . . ?
O3 Gd1 N2 91.14(5) . . ?
O3 Gd1 N1 89.43(6) . . ?
O6 Gd1 O11 157.03(5) . . ?
O6 Gd1 O3 61.54(5) . . ?
O6 Gd1 O10 119.20(5) . . ?
O6 Gd1 O7 60.14(5) . . ?
O6 Gd1 O23 80.21(5) . . ?
O6 Gd1 O20 82.21(6) . . ?
O6 Gd1 N2 78.88(5) . . ?
O6 Gd1 N1 107.14(6) . . ?
O2 Gd1 O11 63.57(5) . . ?
O2 Gd1 O3 60.41(5) . . ?
O2 Gd1 O6 121.59(5) . . ?
O2 Gd1 O10 119.18(5) . . ?
O2 Gd1 O7 165.38(5) . . ?
O2 Gd1 O23 117.69(5) . . ?
O2 Gd1 O20 87.66(5) . . ?
O2 Gd1 N2 96.31(5) . . ?
O2 Gd1 N1 78.24(5) . . ?
O10 Gd1 O11 60.08(5) . . ?
O10 Gd1 O3 175.65(5) . . ?
O10 Gd1 N2 93.21(5) . . ?
O10 Gd1 N1 86.28(6) . . ?
O7 Gd1 O11 121.33(5) . . ?
O7 Gd1 O3 117.43(5) . . ?
O7 Gd1 O10 61.73(5) . . ?
O7 Gd1 O23 76.80(5) . . ?
O7 Gd1 O20 78.10(6) . . ?
O7 Gd1 N2 98.20(5) . . ?
O7 Gd1 N1 87.39(6) . . ?
O22 Gd1 O11 77.97(5) . . ?
O22 Gd1 O3 70.26(5) . . ?
O22 Gd1 O6 82.45(5) . . ?
O22 Gd1 O2 73.07(5) . . ?
O22 Gd1 O10 113.97(5) . . ?
O22 Gd1 O7 120.76(6) . . ?
O22 Gd1 O19 140.81(6) . . ?
O22 Gd1 O23 51.23(5) . . ?
O22 Gd1 O20 143.84(6) . . ?
O22 Gd1 N2 25.74(5) . . ?
O22 Gd1 N1 150.40(5) . . ?
O19 Gd1 O11 70.76(5) . . ?
O19 Gd1 O3 106.60(5) . . ?
O19 Gd1 O6 131.92(5) . . ?
O19 Gd1 O2 72.17(5) . . ?
O19 Gd1 O10 69.58(5) . . ?
O19 Gd1 O7 95.90(6) . . ?
O19 Gd1 O23 138.16(6) . . ?
O19 Gd1 O20 50.83(6) . . ?
O19 Gd1 N2 148.94(5) . . ?
O19 Gd1 N1 25.59(6) . . ?
O23 Gd1 O11 78.20(5) . . ?
O23 Gd1 O3 113.34(5) . . ?
O23 Gd1 O10 70.86(5) . . ?
O23 Gd1 N2 25.57(5) . . ?
O23 Gd1 N1 156.39(6) . . ?
O20 Gd1 O11 120.75(6) . . ?
O20 Gd1 O3 73.63(6) . . ?
O20 Gd1 O10 102.10(6) . . ?
O20 Gd1 O23 154.20(6) . . ?
O20 Gd1 N2 159.85(6) . . ?
O20 Gd1 N1 25.26(6) . . ?
N2 Gd1 N1 173.36(5) . . ?
O11 Ni2 O12 90.54(6) . . ?
O11 Ni2 O13 86.14(6) . . ?
O11 Ni2 O14 94.91(7) . . ?
O2 Ni2 O11 83.04(6) . . ?
O2 Ni2 O12 173.53(6) . . ?
O2 Ni2 O13 91.83(6) . . ?
O2 Ni2 O14 92.98(7) . . ?
O12 Ni2 O13 86.88(7) . . ?
O12 Ni2 O14 88.39(7) . . ?
O14 Ni2 O13 175.17(7) . . ?
O1 Ni2 O11 173.68(7) . . ?
O1 Ni2 O2 91.56(6) . . ?
O1 Ni2 O12 94.80(7) . . ?
O1 Ni2 O13 90.78(7) . . ?
O1 Ni2 O14 88.62(7) . . ?
O10 Ni4 O8 173.97(7) . . ?
O10 Ni4 O9 91.03(6) . . ?
O10 Ni4 O18 93.14(7) . . ?
O10 Ni4 O17 90.49(7) . . ?
O8 Ni4 O9 94.96(7) . . ?
O8 Ni4 O18 87.89(7) . . ?
O8 Ni4 O17 88.70(7) . . ?
O7 Ni4 O10 81.81(6) . . ?
O7 Ni4 O8 92.19(7) . . ?
O7 Ni4 O9 172.72(7) . . ?
O7 Ni4 O18 95.29(7) . . ?
O7 Ni4 O17 87.17(7) . . ?
O9 Ni4 O18 86.33(7) . . ?
O9 Ni4 O17 91.65(7) . . ?
O17 Ni4 O18 175.87(7) . . ?
O3 Ni3 O6 80.70(6) . . ?
O3 Ni3 O5 169.66(7) . . ?
O3 Ni3 O15 98.10(7) . . ?
O3 Ni3 O16 88.75(7) . . ?
O6 Ni3 O5 90.16(6) . . ?
O6 Ni3 O15 93.52(7) . . ?
O6 Ni3 O16 93.26(7) . . ?
O5 Ni3 O15 87.21(7) . . ?
O5 Ni3 O16 86.95(7) . . ?
O4 Ni3 O3 92.83(7) . . ?
O4 Ni3 O6 173.31(7) . . ?
O4 Ni3 O5 96.43(7) . . ?
O4 Ni3 O15 85.67(7) . . ?
O4 Ni3 O16 88.26(7) . . ?
O16 Ni3 O15 171.06(7) . . ?
Ni2 O11 Gd1 106.13(6) . . ?
C43 O11 Gd1 125.56(13) . . ?
C43 O11 Ni2 123.63(14) . . ?
Ni3 O3 Gd1 107.94(6) . . ?
C3 O3 Gd1 125.32(14) . . ?
C3 O3 Ni3 124.88(14) . . ?
Ni3 O6 Gd1 108.90(6) . . ?
C22 O6 Gd1 125.83(14) . . ?
C22 O6 Ni3 121.13(14) . . ?
Ni2 O2 Gd1 107.24(6) . . ?
C2 O2 Gd1 126.27(13) . . ?
C2 O2 Ni2 123.34(13) . . ?
C52 O12 Ni2 124.74(14) . . ?
Ni4 O10 Gd1 107.12(6) . . ?
C42 O10 Gd1 126.22(13) . . ?
C42 O10 Ni4 126.66(14) . . ?
C32 O8 Ni4 124.79(16) . . ?
Ni2 O13 H13 115.8(13) . . ?
C60 O13 Ni2 121.61(15) . . ?
C60 O13 H13 102.6(13) . . ?
Ni4 O7 Gd1 108.19(7) . . ?
C23 O7 Gd1 126.27(14) . . ?
C23 O7 Ni4 125.40(14) . . ?
C51 O9 Ni4 125.11(15) . . ?
C31 O5 Ni3 121.87(15) . . ?
Ni2 O14 H14 121.1(13) . . ?
C61 O14 Ni2 120.59(14) . . ?
C61 O14 H14 105.3(13) . . ?
C11 O1 Ni2 125.49(15) . . ?
N2 O22 Gd1 97.72(13) . . ?
N1 O19 Gd1 97.18(14) . . ?
Ni4 O18 H18 116.2(13) . . ?
C65 O18 Ni4 126.56(15) . . ?
C65 O18 H18 104.6(12) . . ?
Ni3 O15 H15 112.1(12) . . ?
C62 O15 Ni3 133.35(16) . . ?
C62 O15 H15 104.0(12) . . ?
C12 O4 Ni3 124.36(16) . . ?
Ni3 O16 H16 119.8(13) . . ?
C63 O16 Ni3 126.47(15) . . ?
C63 O16 H16 108.3(12) . . ?
Ni4 O17 H17 110.6 . . ?
C64 O17 Ni4 124.61(16) . . ?
C64 O17 H17 109.5 . . ?
N2 O23 Gd1 95.20(12) . . ?
N1 O20 Gd1 96.98(14) . . ?
O22 N2 Gd1 56.54(11) . . ?
O23 N2 Gd1 59.23(11) . . ?
O23 N2 O22 115.51(19) . . ?
O24 N2 Gd1 174.44(16) . . ?
O24 N2 O22 121.3(2) . . ?
O24 N2 O23 123.2(2) . . ?
O19 N1 Gd1 57.23(12) . . ?
O20 N1 Gd1 57.76(11) . . ?
O20 N1 O19 114.9(2) . . ?
O21 N1 Gd1 177.82(17) . . ?
O21 N1 O19 122.0(2) . . ?
O21 N1 O20 123.1(2) . . ?
C67 O29 H29A 109.5 . . ?
C68 O30 H30 109.5 . . ?
C2 C1 C10 119.8(2) . . ?
C2 C1 C11 121.9(2) . . ?
C11 C1 C10 118.30(19) . . ?
C66 O28 H28A 109.5 . . ?
O11 C43 C42 114.11(19) . . ?
O11 C43 C44 126.2(2) . . ?
C44 C43 C42 119.6(2) . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 C12 121.9(2) . . ?
C12 C4 C5 118.3(2) . . ?
O10 C42 C43 114.02(19) . . ?
O10 C42 C41 126.1(2) . . ?
C41 C42 C43 119.9(2) . . ?
O2 C2 C1 126.0(2) . . ?
O2 C2 C3 113.91(18) . . ?
C1 C2 C3 120.1(2) . . ?
O6 C22 C23 114.01(19) . . ?
O6 C22 C21 126.0(2) . . ?
C21 C22 C23 119.9(2) . . ?
O7 C23 C22 113.20(19) . . ?
O7 C23 C24 126.2(2) . . ?
C24 C23 C22 120.6(2) . . ?
C10 C5 C4 119.4(2) . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 C10 118.2(2) . . ?
O3 C3 C4 126.0(2) . . ?
O3 C3 C2 114.05(19) . . ?
C4 C3 C2 119.93(19) . . ?
C43 C44 C52 121.6(2) . . ?
C43 C44 C45 120.49(19) . . ?
C52 C44 C45 117.8(2) . . ?
O12 C52 C44 128.2(2) . . ?
O12 C52 H52 115.9 . . ?
C44 C52 H52 115.9 . . ?
C30 C25 C24 119.5(2) . . ?
C30 C25 C26 118.3(2) . . ?
C26 C25 C24 122.2(2) . . ?
C50 C45 C44 119.05(19) . . ?
C46 C45 C44 122.4(2) . . ?
C46 C45 C50 118.5(2) . . ?
C5 C10 C1 119.83(19) . . ?
C9 C10 C1 121.7(2) . . ?
C9 C10 C5 118.5(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 C32 121.8(2) . . ?
C32 C24 C25 118.5(2) . . ?
C45 C50 C41 119.7(2) . . ?
C49 C50 C45 118.1(2) . . ?
C49 C50 C41 122.1(2) . . ?
C25 C30 C21 120.0(2) . . ?
C25 C30 C29 118.8(2) . . ?
C29 C30 C21 121.1(2) . . ?
O16 C63 H63A 109.5 . . ?
O16 C63 H63B 109.5 . . ?
O16 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C42 C41 C50 120.2(2) . . ?
C42 C41 C51 121.5(2) . . ?
C51 C41 C50 118.3(2) . . ?
O5 C31 H31 116.0 . . ?
O5 C31 C21 127.9(2) . . ?
C21 C31 H31 116.0 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
O1 C11 C1 127.9(2) . . ?
O1 C11 H11 116.0 . . ?
C1 C11 H11 116.0 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9 119.2 . . ?
O8 C32 C24 128.0(2) . . ?
O8 C32 H32 116.0 . . ?
C24 C32 H32 116.0 . . ?
C22 C21 C30 120.1(2) . . ?
C22 C21 C31 121.1(2) . . ?
C31 C21 C30 118.6(2) . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 119.9(2) . . ?
C27 C28 H28 120.0 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.3(2) . . ?
C28 C29 H29 119.3 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
O4 C12 C4 129.2(2) . . ?
O4 C12 H12 115.4 . . ?
C4 C12 H12 115.4 . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.3 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(2) . . ?
C49 C48 H48 120.0 . . ?
O13 C60 H60A 109.5 . . ?
O13 C60 H60B 109.5 . . ?
O13 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.0(2) . . ?
C47 C46 H46 119.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
O9 C51 C41 128.4(2) . . ?
O9 C51 H51 115.8 . . ?
C41 C51 H51 115.8 . . ?
O14 C61 H61A 109.5 . . ?
O14 C61 H61B 109.5 . . ?
O14 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C50 C49 H49 119.0 . . ?
C48 C49 C50 122.0(2) . . ?
C48 C49 H49 119.0 . . ?
O29 C67 H67A 109.5 . . ?
O29 C67 H67B 109.5 . . ?
O29 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O17 C64 H64A 109.5 . . ?
O17 C64 H64B 109.5 . . ?
O17 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O15 C62 H62A 109.5 . . ?
O15 C62 H62B 109.5 . . ?
O15 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O18 C65 H65A 109.5 . . ?
O18 C65 H65B 109.5 . . ?
O18 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O30 C68 H68A 109.5 . . ?
O30 C68 H68B 109.5 . . ?
O30 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O28 C66 H66A 109.5 . . ?
O28 C66 H66B 109.5 . . ?
O28 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O27B N3B O26B 119.9 . . ?
O27B N3B O25B 120.0 . . ?
O25B N3B O26B 120.1 . . ?
O25A N3A O27A 128.3(14) . . ?
O25A N3A O26A 124.2(14) . . ?
O27A N3A O26A 107.1(13) . . ?

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 O11 C43 C42 1.0(3) . . . . ?
Gd1 O11 C43 C44 -176.01(16) . . . . ?
Gd1 O3 C3 C4 174.83(16) . . . . ?
Gd1 O3 C3 C2 -2.4(3) . . . . ?
Gd1 O6 C22 C23 -5.6(3) . . . . ?
Gd1 O6 C22 C21 177.17(16) . . . . ?
Gd1 O2 C2 C1 179.83(16) . . . . ?
Gd1 O2 C2 C3 -1.4(3) . . . . ?
Gd1 O10 C42 C43 -0.9(3) . . . . ?
Gd1 O10 C42 C41 176.21(17) . . . . ?
Gd1 O7 C23 C22 6.6(3) . . . . ?
Gd1 O7 C23 C24 -173.99(17) . . . . ?
Gd1 O22 N2 O23 -5.94(19) . . . . ?
Gd1 O22 N2 O24 173.95(18) . . . . ?
Gd1 O19 N1 O20 3.1(2) . . . . ?
Gd1 O19 N1 O21 -177.6(2) . . . . ?
Gd1 O23 N2 O22 5.77(19) . . . . ?
Gd1 O23 N2 O24 -174.12(19) . . . . ?
Gd1 O20 N1 O19 -3.0(2) . . . . ?
Gd1 O20 N1 O21 177.6(2) . . . . ?
Ni2 O11 C43 C42 153.35(14) . . . . ?
Ni2 O11 C43 C44 -23.7(3) . . . . ?
Ni2 O2 C2 C1 -22.9(3) . . . . ?
Ni2 O2 C2 C3 155.89(14) . . . . ?
Ni2 O12 C52 C44 11.4(3) . . . . ?
Ni2 O1 C11 C1 1.1(4) . . . . ?
Ni4 O10 C42 C43 -179.91(14) . . . . ?
Ni4 O10 C42 C41 -2.8(3) . . . . ?
Ni4 O8 C32 C24 -0.3(4) . . . . ?
Ni4 O7 C23 C22 -168.57(14) . . . . ?
Ni4 O7 C23 C24 10.9(3) . . . . ?
Ni4 O9 C51 C41 4.1(4) . . . . ?
Ni3 O3 C3 C4 12.3(3) . . . . ?
Ni3 O3 C3 C2 -164.93(14) . . . . ?
Ni3 O6 C22 C23 -160.11(14) . . . . ?
Ni3 O6 C22 C21 22.7(3) . . . . ?
Ni3 O5 C31 C21 -6.3(3) . . . . ?
Ni3 O4 C12 C4 0.9(4) . . . . ?
O11 C43 C42 O10 -0.1(3) . . . . ?
O11 C43 C42 C41 -177.4(2) . . . . ?
O11 C43 C44 C52 9.3(4) . . . . ?
O11 C43 C44 C45 -174.2(2) . . . . ?
O6 C22 C23 O7 -0.6(3) . . . . ?
O6 C22 C23 C24 180.0(2) . . . . ?
O6 C22 C21 C30 -176.8(2) . . . . ?
O6 C22 C21 C31 9.1(4) . . . . ?
O2 C2 C3 O3 2.3(3) . . . . ?
O2 C2 C3 C4 -175.08(19) . . . . ?
O10 C42 C41 C50 175.0(2) . . . . ?
O10 C42 C41 C51 -7.0(4) . . . . ?
O7 C23 C24 C25 178.8(2) . . . . ?
O7 C23 C24 C32 1.3(4) . . . . ?
O5 C31 C21 C22 -18.6(4) . . . . ?
O5 C31 C21 C30 167.2(2) . . . . ?
C1 C2 C3 O3 -178.88(19) . . . . ?
C1 C2 C3 C4 3.8(3) . . . . ?
C1 C10 C9 C8 177.6(2) . . . . ?
C43 C42 C41 C50 -8.0(3) . . . . ?
C43 C42 C41 C51 170.0(2) . . . . ?
C43 C44 C52 O12 -2.6(4) . . . . ?
C43 C44 C45 C50 -9.4(3) . . . . ?
C43 C44 C45 C46 168.5(2) . . . . ?
C4 C5 C10 C1 4.8(3) . . . . ?
C4 C5 C10 C9 -174.4(2) . . . . ?
C4 C5 C6 C7 176.9(2) . . . . ?
C42 C43 C44 C52 -167.6(2) . . . . ?
C42 C43 C44 C45 8.9(3) . . . . ?
C42 C41 C51 O9 6.3(4) . . . . ?
C2 C1 C10 C5 -10.5(3) . . . . ?
C2 C1 C10 C9 168.7(2) . . . . ?
C2 C1 C11 O1 4.1(4) . . . . ?
C22 C23 C24 C25 -1.8(3) . . . . ?
C22 C23 C24 C32 -179.3(2) . . . . ?
C23 C22 C21 C30 6.1(3) . . . . ?
C23 C22 C21 C31 -168.0(2) . . . . ?
C23 C24 C32 O8 -7.1(4) . . . . ?
C5 C4 C3 O3 173.5(2) . . . . ?
C5 C4 C3 C2 -9.4(3) . . . . ?
C5 C4 C12 O4 179.2(2) . . . . ?
C5 C10 C9 C8 -3.3(3) . . . . ?
C3 C4 C5 C10 5.1(3) . . . . ?
C3 C4 C5 C6 -172.3(2) . . . . ?
C3 C4 C12 O4 0.1(4) . . . . ?
C44 C43 C42 O10 177.2(2) . . . . ?
C44 C43 C42 C41 -0.1(3) . . . . ?
C44 C45 C50 C41 1.2(3) . . . . ?
C44 C45 C50 C49 178.6(2) . . . . ?
C44 C45 C46 C47 -179.6(2) . . . . ?
C52 C44 C45 C50 167.2(2) . . . . ?
C52 C44 C45 C46 -14.9(3) . . . . ?
C25 C24 C32 O8 175.3(2) . . . . ?
C25 C30 C21 C22 -5.3(3) . . . . ?
C25 C30 C21 C31 169.0(2) . . . . ?
C25 C30 C29 C28 -1.1(4) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C45 C44 C52 O12 -179.1(2) . . . . ?
C45 C50 C41 C42 7.4(3) . . . . ?
C45 C50 C41 C51 -170.6(2) . . . . ?
C45 C50 C49 C48 1.5(4) . . . . ?
C10 C1 C2 O2 -175.1(2) . . . . ?
C10 C1 C2 C3 6.2(3) . . . . ?
C10 C1 C11 O1 -172.7(2) . . . . ?
C10 C5 C6 C7 -0.5(4) . . . . ?
C8 C7 C6 C5 -2.2(4) . . . . ?
C24 C25 C30 C21 0.8(3) . . . . ?
C24 C25 C30 C29 -175.9(2) . . . . ?
C24 C25 C26 C27 176.3(2) . . . . ?
C50 C45 C46 C47 -1.7(4) . . . . ?
C50 C41 C51 O9 -175.7(2) . . . . ?
C30 C25 C24 C23 2.7(3) . . . . ?
C30 C25 C24 C32 -179.8(2) . . . . ?
C30 C25 C26 C27 -2.8(3) . . . . ?
C41 C50 C49 C48 178.8(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C11 C1 C2 O2 8.1(4) . . . . ?
C11 C1 C2 C3 -170.5(2) . . . . ?
C11 C1 C10 C5 166.4(2) . . . . ?
C11 C1 C10 C9 -14.5(3) . . . . ?
C9 C8 C7 C6 2.1(4) . . . . ?
C21 C22 C23 O7 176.8(2) . . . . ?
C21 C22 C23 C24 -2.6(3) . . . . ?
C21 C30 C29 C28 -177.9(2) . . . . ?
C29 C30 C21 C22 171.4(2) . . . . ?
C29 C30 C21 C31 -14.3(3) . . . . ?
C29 C28 C27 C26 1.9(4) . . . . ?
C6 C5 C10 C1 -177.7(2) . . . . ?
C6 C5 C10 C9 3.2(3) . . . . ?
C12 C4 C5 C10 -174.0(2) . . . . ?
C12 C4 C5 C6 8.6(3) . . . . ?
C12 C4 C3 O3 -7.4(4) . . . . ?
C12 C4 C3 C2 169.7(2) . . . . ?
C47 C48 C49 C50 -2.5(4) . . . . ?
C26 C25 C24 C23 -176.4(2) . . . . ?
C26 C25 C24 C32 1.1(3) . . . . ?
C26 C25 C30 C21 179.9(2) . . . . ?
C26 C25 C30 C29 3.2(3) . . . . ?
C48 C47 C46 C45 0.7(4) . . . . ?
C46 C45 C50 C41 -176.8(2) . . . . ?
C46 C45 C50 C49 0.6(3) . . . . ?
C46 C47 C48 C49 1.4(4) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C49 C50 C41 C42 -169.8(2) . . . . ?
C49 C50 C41 C51 12.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties'
